pax_global_header 0000666 0000000 0000000 00000000064 13701103005 0014500 g ustar 00root root 0000000 0000000 52 comment=9dc8e5a0b2f4e7237ac50a922b87d234ff56a6e5
v_sim-3.8.0/ 0000775 0000000 0000000 00000000000 13701103005 0012625 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/.gitignore 0000664 0000000 0000000 00000005640 13701103005 0014622 0 ustar 00root root 0000000 0000000
# /
/Makefile.in
/configure
/tmp*
/depcomp
/config.*
/autom4te.cache
/missing
/aclocal.m4
/install-sh
/intltool*.in
/stamp-h.in
/ltmain.sh
/compile
/debian
/py-compile
/intltool-merge
/intltool-extract
/Makefile
/intltool-update
/stamp-h1
/libtool
/gtk-doc.make
/test-driver
/INSTALL
# /Documentation/
/Documentation/Makefile.in
# /Documentation/reference/
/Documentation/reference/Makefile.in
/Documentation/reference/v_sim*
/Documentation/reference/*.stamp
/Documentation/reference/xml
/Documentation/reference/html
/Documentation/reference/version
/Documentation/reference/tmpl*
/Documentation/reference/gtk-doc.make
# /etc/
/etc/Makefile.in
/etc/v_sim.rc
# /etc/win32/
/etc/win32/Makefile.in
# /examples/
/examples/Makefile.in
/examples/t[a-z]t[a-z].*
# /lib/
/lib/Makefile.in
/lib/Makefile
# /lib/plug-ins/
/lib/plug-ins/Makefile.in
# /lib/plug-ins/OpenBabel-wrapper/
/lib/plug-ins/OpenBabel-wrapper/Makefile.in
# /lib/plug-ins/abinit/
/lib/plug-ins/abinit/Makefile.in
# /lib/plug-ins/archives/
/lib/plug-ins/archives/Makefile.in
# /lib/plug-ins/bigdft/
/lib/plug-ins/bigdft/Makefile.in
# /lib/plug-ins/cube/
/lib/plug-ins/cube/Makefile.in
# /lib/plug-ins/fpcrystal/
/lib/plug-ins/fpcrystal/Makefile.in
# /lib/plug-ins/msym/
/lib/plug-ins/msym/Makefile.in
# /lib/plug-ins/msym/libmsym/
/lib/plug-ins/msym/libmsym/.git
/lib/plug-ins/msym/libmsym/.gitignore
/lib/plug-ins/msym/libmsym/tmp
# /lib/plug-ins/nanoquanta-netcdf/
/lib/plug-ins/nanoquanta-netcdf/Makefile.in
# /lib/plug-ins/python-gi/
/lib/plug-ins/python-gi/Makefile.in
/lib/plug-ins/python-gi/Makefile
# /lib/plug-ins/xsf/
/lib/plug-ins/xsf/Makefile.in
# /lib/python/
/lib/python/Makefile.in
# /m4/
/m4/Makefile.in
/m4/*.m4
# /pixmaps/
/pixmaps/Makefile.in
/pixmaps/Makefile
# /pixmaps/illustration/
/pixmaps/illustration/Makefile.in
# /pixmaps/logo/
/pixmaps/logo/Makefile.in
# /po/
/po/Makefile.in
/po/*.gmo
/po/Makefile.in.in
# /src/
/src/Makefile.in
/src/Makefile
/src/.deps
/src/v_sim
/src/v_sim-dev
# /src/OSOpenGL/
/src/OSOpenGL/Makefile.in
# /src/coreTools/
/src/coreTools/Makefile.in
# /src/dumpModules/
/src/dumpModules/Makefile.in
# /src/extensions/
/src/extensions/Makefile.in
# /src/extraFunctions/
/src/extraFunctions/Makefile.in
# /src/extraGtkFunctions/
/src/extraGtkFunctions/Makefile.in
# /src/glade/
/src/glade/Makefile.in
/src/glade/src
/src/glade/*.bak
# /src/openGLFunctions/
/src/openGLFunctions/Makefile.in
# /src/pairsModeling/
/src/pairsModeling/Makefile.in
# /src/panelModules/
/src/panelModules/Makefile.in
# /src/renderingBackend/
/src/renderingBackend/Makefile.in
# /src/renderingMethods/
/src/renderingMethods/Makefile.in
# /tests/
/tests/Makefile.in
/tests/core/Makefile.in
/tests/core/*.pyc
/tests/exports/*.png_diff
/tests/exports/*.PNGlog
/tests/exports/*.svg_diff
/tests/exports/*.ui_diff
/tests/exports/*.UIlog
/tests/exports/*.svg
/tests/exports/*.png
/tests/exports/*.diff
/tests/exports/*.log
/tests/exports/tmp*
/tests/exports/log
v_sim-3.8.0/.gitlab-ci.yml 0000664 0000000 0000000 00000014500 13701103005 0015261 0 ustar 00root root 0000000 0000000 image: ubuntu:latest
stages:
- build
- deploy
build:
stage: build
before_script:
- export DEBIAN_FRONTEND=noninteractive
- apt update && apt -y install make autotools-dev libtool intltool gfortran mesa-common-dev libglu1-mesa-dev libgtk-3-dev pkg-config libyaml-dev libarchive-dev libopenbabel-dev libnetcdf-dev gtk-doc-tools libgirepository1.0-dev python-gi-dev python-dev python-gi
script:
- ./autogen.sh
- mkdir tmp
- cd tmp/
- ../configure --with-strict-cflags --enable-gtk-doc --enable-introspection --with-xsf --with-cube --with-msym --with-openbabel --with-archives --with-etsf-file-format
- make -j$(nproc)
- make dist-bzip2
- make check
artifacts:
when: always
paths:
- tmp/Documentation/reference/html
- "tmp/v_sim-dev*.tar.bz2"
- tmp/Documentation/reference/test-suite.log
- tmp/tests/core/test-suite.log
# depending on your build setup it's most likely a good idea to cache outputs to reduce the build time
# cache:
# paths:
# - "*.o"
win32:
stage: build
before_script:
- export DEBIAN_FRONTEND=noninteractive
- apt update && apt -y install make dpkg-dev autotools-dev libtool intltool libglib2.0-dev-bin gtk-doc-tools gcc-mingw-w64-i686 g++-mingw-w64-i686 mingw-w64-tools gfortran-mingw-w64-i686 zip zstd xz-utils wget git
- wget http://ftp.fr.debian.org/debian/pool/main/m/mingw-w64/mingw-w64-tools_7.0.0-4_amd64.deb
- dpkg -i mingw-w64-tools_7.0.0-4_amd64.deb
script:
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-gcc-libs-10.1.0-3-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-gmp-6.2.0-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-mpc-1.1.0-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-mpfr-4.0.2-2-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libwinpthread-git-8.0.0.5906.c9a21571-1-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-pcre-8.44-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-glib2-2.64.3-1-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libffi-3.3-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-cairo-1.16.0-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-freetype-2.10.2-2-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-harfbuzz-2.6.8-1-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-fontconfig-2.13.92-1-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libiconv-1.16-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-bzip2-1.0.8-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-expat-2.2.9-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-lzo2-2.10-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-pixman-0.40.0-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-zlib-1.2.11-7-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-pango-1.43.0-3-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-fribidi-1.0.9-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libthai-0.1.28-2-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-brotli-1.0.7-4-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libdatrie-0.2.12-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-graphite2-1.3.14-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libepoxy-1.5.4-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-gdk-pixbuf2-2.40.0-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-jasper-2.0.16-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-freeglut-3.2.1-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libjpeg-turbo-2.0.5-1-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libpng-1.6.37-3-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libtiff-4.1.0-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-xz-5.2.5-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-gettext-0.19.8.1-9-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-zstd-1.4.5-1-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-atk-2.36.0-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-adwaita-icon-theme-3.36.0-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-hicolor-icon-theme-0.17-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-librsvg-2.48.7-1-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-libxml2-2.9.10-4-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-json-glib-1.4.4-1-any.pkg.tar.xz
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-shared-mime-info-2.0-1-any.pkg.tar.zst
- wget http://repo.msys2.org/mingw/i686/mingw-w64-i686-gtk3-3.24.20-2-any.pkg.tar.zst
- for i in *.pkg.tar.* ; do tar -xf $i; done
- mv mingw32 V_Sim
- export outdir=$PWD/V_Sim
- for i in V_Sim/lib/pkgconfig/*.pc ; do sed -i "s;/mingw32;$outdir;" $i ; done
- git clone https://github.com/yaml/libyaml
- cd libyaml
- ./bootstrap
- ./configure --target=i686-w64-mingw32 --host=i686-w64-mingw32 prefix=$outdir
- make -j3 install
- cd -
- ./autogen.sh
- mkdir tmp
- cd tmp
- ../configure --host=i686-w64-mingw32 --target=i686-w64-mingw32 prefix=$outdir PKG_CONFIG_PATH=$outdir/lib/pkgconfig --with-yaml-path=$outdir
- make install
- cd -
- zip -r V_Sim-win32.zip V_Sim
artifacts:
when: always
paths:
- V_Sim-win32.zip
# run tests using the binary built before
#test:
# stage: test
# script:
# - cd tmp/tests/core
# - make check
pages:
stage: deploy
script:
- mv tmp/Documentation/reference/html/ ${CI_PROJECT_DIR}/public/
- mv tmp/v_sim-dev*.tar.bz2 ${CI_PROJECT_DIR}/public/v_sim-dev.tar.bz2
- mv V_Sim-win32.zip ${CI_PROJECT_DIR}/public/
artifacts:
paths:
- public
only:
- master
v_sim-3.8.0/AUTHORS 0000777 0000000 0000000 00000000000 13701103005 0020111 2Documentation/authors ustar 00root root 0000000 0000000 v_sim-3.8.0/COPYING 0000777 0000000 0000000 00000000000 13701103005 0021230 2Documentation/licence.en.txt ustar 00root root 0000000 0000000 v_sim-3.8.0/ChangeLog 0000777 0000000 0000000 00000000000 13701103005 0016545 2ChangeLog.en ustar 00root root 0000000 0000000 v_sim-3.8.0/ChangeLog.en 0000664 0000000 0000000 00000114102 13701103005 0014777 0 ustar 00root root 0000000 0000000
All changes leading to 3.8.x series.
Can now adjust the axis size.
Allow colorisation from command-ine using the name of a node property.
Implement loading of multiple scalar fields from command-line.
Add support to draw coloured maps on arbitrary surfaces, not just planes.
Switch to Gtk+3 by default and introspection build by default.
Scalar field loading is now asynchronous.
Use smooth transition when zooming or moving the camera.
Add a rotation method to move a group of nodes.
New plug-in to detect point group symmetries.
Add a fragment property to nodes, allowing to give a label and an id to a group of nodes.
Draw half pair when there is a neighbour by periodicity.
Draw cylinder pairs coloured by elements with the radii ratio (previously was always a 50/50 ratio).
Add unit length to pairs and element radii.
Add a command-line option to apply geometry differences.
All changes leading to 3.7.x series.
Correct an issue with pair rendering.
Add missing annotation for GObject Introspection.
Correct axes toggle in UI not working.
Correct crash when opening a scalar field from UI.
Correct CLI option --i-set not working.
Add support for older Glib than 2.28.
Draw black line around planes and at intersections.
Axes can be used to render the box basis-set and can be positioned anywhere.
Add a colour legend for the colourisation.
SVG output now clips its surface so that nodes partially inside are correctly rendered.
Add user defined shades in the resource file.
Resource file can be saved as XML file and merged with other XML files handled by V_Sim, like plane definitions…
The save resources dialog now propose the available .res files of the current directory as possibilities in the path completion.
The PythonGI plug-in logs stdout and stderr of the Python output.
Make the wire colouring depending on length applied only to the selected link and not to all.
Add a way to use other function than "lower than" to hide nodes on colourisation data.
Full support of the introspection for the core of V_Sim and for some parts of the GUI.
The PythonGI plug-in adds a panel to plot scalar field values along lines in the box using Matplotlib as rendering widget for curves.
Using GObject-Introspection, add a parser for CNT files from VASP.
The new BigDFT plug-in adds a panel to control and visualise parameters specific to BigDFT like the wavelet grids, the memory consumption, the pseudo-potential parameters... This plug-in is compatible with the linear version of the code. It can also be used to start or monitor a distant BigDFT run, retrieving density, potentials and wavefunctions.
Add natively a YAML parser, following the specifications from BigDFT.
Add key bindings ('Ctrl+v') on the rendering window to popup the orientation chooser.
Save prefered cameras in the resource file.
Add a search bar in the rendering window (Ctrl+f) to highlight nodes from their number.
Partial support of a possibility to scale the background image with camera settings.
Add resource entries to position the legend of the coloured maps.
Make the manual range of colourisation working per column and not for all as before.
Support the wavefunction file format of BigDFT thanks to a dedicated plug-in.
Add the possibility to draw arrows for forces directly in the atomic rendering mode without switching to the spin mode.
Implement a support for forces in ASCII and xyz file format.
Add a plug-in to handle compressed files (tar.gz, tar.bz2, ...).
Add key bindings ('n' and 'p') to load next or previous file from the browser list.
Add an option in the interactive dialog to hide highlighted or non-highlighted nodes.
Add support for recent files. Opened and saved files now appear in the recent list of Gtk file chooser.
Add an option to colourise nodes only if being in the manual range.
All changes leading to 3.6.x series.
Correct the missing texts in bitmap exportations.
Modify preview loading in open dialog to avoid grabbing of current file in case of long loading times.
Correct the id of nodes in measurement history and restrain to 6 values only.
Correct the not working spin modulus scaling.
Upgrade ABINIT plug-in for version 6.8.x.
Correct a crashing bug after several reload of a file with measurements when changing the colour.
Correct a memory corruption in the distance curve widget.
Make the drag action work again.
Correct pair build when using translations on command line.
Correct browser exportation of multi dataset files.
Correct the exportation crash with ATI proprietary drivers.
Display coordinates either in cartesian or reduced (see the configure panel).
Keep zoom adjustment between two files of different box size (see option in the geometry panel).
Modify the coloured map rendering to use adaptive mesh. The legend displays also the isoline values.
Add keybindings for the camera settings in the rendering window.
Add partial support for densities in XSF file format.
Add an exportation in ABINIT file format for the crystal part.
Add a transparency option for the coloured maps.
Begin to implement a support of GObject-Introspection, to allow scripting (Python, Javascript, ...).
The ABINIT interactive dialog now support different tolsym values and output the list of symmetries with their names.
Add a progress bar for file loading when the loading is too long. Add also the possibility to abort loading process.
V_Sim respects now the icon theme specification of FreeDesktop.
Demonstrate the Python scripting with the implementation of CNT file format of VASP.
Add keybindings for the rendering area (save, reload and open).
Add the possibility to export to any OpenBabel fileformats in command-line.
Modify the pair drawing to be able to use a per pair drawing method. Now, cylinder and wire pairs are available at the same time.
Add a calculation of g(r) and add a tab in the pair dialog to display it. Linear or log scale are available and filtering between kind of neighbours is also possible.
Sort pairs by distance.
Export a geometry difference in ASCII files as a keyword.
Add a keyword in ASCII files to store the total energy value of a system. This energy can be used to colourise paths.
Expand the XML file format generated by V_Sim to store the paths.
Use nicer message in the file browser when the loading is too long.
Add a command-line option to clamp coloured map values.
Add a full vectorial PDF export with Cairo.
Add the fog support in exportation in vectorial formats.
Add data colourisation support in exportation in vectorial formats.
Add a resource for the radius of the
highlight mark.
Implement a legend showing the box lengths.
Implement an exportation in CIF (from
OpenBabel) file format.
Implement a way to add two surfaces in one
click, with good ressources for scalar fileds describing a
wavefunction.
Remove the deprecated GTK curve in the pair
dialog and replace it with the combobox for shades.
Add a path drawing tool.
Rename the panel "box" to "geometry" and store all geometry-related functions there, i.e. translation, expansion, units, paths...
All changes leading to 3.5.x series.
Correct a bug after changing the basis set with the upper limit of node id selectors.
Correct the position of the atom in case of spin rendering.
Correct compilation issues with GCC >= 4.4 (thanks to Thierry Thomas for his patch).
Correct a crashing bug in cube file format, when loading a file with a wrong atomic number.
Correct missing information on nodes after an image dump.
Correct a mistake in the legend when loading a new file with a
varying number of nodes per element.
Correct a crash with the command line exportation.
Correct a wrong sort in the browser panel for multiset files.
Improve the output of the changelog in the about dialog window.
Correct mispositioned atoms in case of non-orthorhombic boxes in
XSF files.
Add the reduced coordinates in case of peridic XYZ files.
Give a good position to the duplicated atoms for free BC.
Correct a blocking loop in the export dialog in case of wrong
type detection.
Correctly associate colorisation to nodes in case of not
sorted node in input file.
Correct several warnings, for the color selector widget, the
rendering of text in the OpenGL area or the loading of XML value
file.
Correct a wrong exportation of wire width greater than 10.
Avoid useless dialog when loading a value file with partial
data.
Correct a masking bug for surfaces when the plane usage is
unchecked.
Allow to parse XYZ files with additionnal columns different from a
vibration file.
Correct a bug not showing the warning dialog box in case of error when exporting in
image.
Correct a bug affecting the positions of atoms in Cube files when
boxes are non-orthorombic.
Correct a crashing bug when pressing 'r' key without any saved camera.
Correct a bug for non orthorombic boxes using OpenBabel plug-in, thanks to patch sent by Atz Togo.
Correct a bug in ASCII file parsing when the files come from Macintosh or Windows.
Make the 'open with' action works under Windows.
Add a support for angles in the XML value files.
The tooltips in the browser now show the name
of previous and next directories.
Draw a legend in SVG dump.
Add a way to change the basis set by
pointing nodes as new vertices.
Declare in the resource file all parameters
for the geometry diff (shape and size of the arrows, thresholds...).
Take into acount the boundary conditions
when choosing the "up" direction. In case of surface, the y axis
becomes the up axis.
Add a tab in the interactive dialog to show
symmetry information, as calculated by ABINIT (space group,
equivalent atoms...).
Add a key shortcut to switch between windows,
mapped on "home" key.
Correct the visuals glitches when drawing
cylindrical pairs.
Add phonons to ASCII file format.
Implement the phonon properties for solid,
taking into account the imaginary parts of displacements and the
q.r phase shift.
Add a clickable icon in the rendering window
to access the saved cameras.
Implement a visualisation for the difference
in positions using small arrows on nodes.
Add a phonon representation with vibration
or arrows.
Add labels to nodes. These labels can be
rendered as for the type or the node id for instance. They can be
modified in the interactive dialog.
Implement the colourisation according to the
coordinates.
Add a visualisation for the angles.
Add the support for labels for nodes in
ASCII files.
Add a boundary condition keyword for ASCII files.
Parse a phonon column in the XYZ files.
Add 'previous' and 'next' buttons into the browser.
Add a tab for the phonon representation,
listing available modes and displaying some parameters.
Modify the pick mouse buttons to easily access
the measuring tool. Add also some button in the rendering window
to set or unset measurements.
Add a scaling factor as post-process for the
colourise tab.
Implement a legend displaying a frame with
the atom names, number and representation.
Add a torus representation, in addition to
existing ellipsoid and so on.
Add a hiding capability to the highlighted nodes.
Implement the support for several coloured maps.
Make the edges of the map planes smooth and
highlight with a black line.
Add a drag and drop capability for file
loading on the OpenGL area.
Modify the ASCII format to allow reduced
coordinates and box definition based on vector lengths and
angles.
Create a PDF/SVG exportation for the
coloured maps.
Change the keys 's' and 'r' as a ring to save
and restore the camera position, instead of saving only one
value.
Add an exportation to XYZ file format.
Implement in the box subpanel a way to
quickly switch distances between common units (bohr, angstroems...).
In the geometry modification panel, add a
duplication possibility for the listed nodes.
Start the implementation of Python bindings for V_Sim. It is possible to open a rendering window and to load a file in it. It is also psossible to create a VisuData from scratch, creating elements and nodes by hand. The planes capability has also been ported to Python.
Code a plug-in for cube file support, commonly used by SIESTA and introduced by Gaussian.
Suppress the "highlight" tab in the interactive dialog. Move this capability to the pick tab using the control key to toggle highlight. Rework the relations between highlighted nodes and selected nodes. The highlight status can be changed in the listed nodes.
Add a column to print the date of files in the browser.
Extend the XML plane file to support various value fields in V_Sim. It is possible now to store in this XML file, the picked distances, the highlighted nodes, the values of created iso-surfaces.
Add the support for D3 posi files (concatenation of D3 files, adapted for movies).
Add non linear shades, logarithmic scale for zero-centred data and add the possibility to choose the isoline colour.
Reorganise a bit the pair dialog layout (the filter is now over the treeview and the management of links has been moved on the right).
All changes leading to 3.4.x series.
Correct the not working -d command line option when used in
conjonction of the -u option.
Correct different memory leaks in the reading of input files
or in the drawing routines.
Make the 'r' and 's' keys work again after the opening of a
dialog from the rendering window.
Correct a crashing bug when nodes with persistent distances
are removed.
Correct the automatic reload function that was broken in 3.4 series.
Correct wrong pathes in the browser when UTF8 characters are
used.
Correct a jump of the camera in the interactive session when
leaving pick mode with a right click and a drag.
Stop the interactive session also when the interactive dialog
is closed by the window manager.
Disconnect signals for orientation chooser when the dialog is destroyed..
Solve a loading problem when using the filechooser in spin mode.
Correct a lack of cylinder pair drawing under specific
conditions.
Correct some "assertion fails" error when loading new
files.
Make the behaviour of "all elements" selection in the element
tab works for atomic parameters in spin rendering.
Correct the tab character problem in ASCII files.
Correct a bug in the pair dialog when the sort is used.
Modifications in the treeview are then inconsistent.
Correct a bug that makes the rendering disappear in the walker mode.
Correct a bug when expanding the nodes that could create several nodes at one place.
Correct a bug when the selection is zero pixel wide.
Correct a bug in the move interactive dialog that prints a wrong number of selected nodes.
Correct the error while reading the resources of cylinder pairs with the minimum value.
Add the missing exportation of the stipple pattern for the wire pairs.
Correct several Critical Warnings in drawDataOnNode() in the interactive dialog window.
Correct a crash in the interactive window when the current VisuData is deleted.
Correct wrong permissions on the directory created in the quit dialog.
Correct a bug in the subpanel menu.
Change the way to find a module name from its file name.
Correct a linking problem with variable in .h on MacOS.
Avoid V_Sim crash when a pixmap exportation is required on X
server using AIGLX and a version of GLX prior to 1.3.
3.4.0.1: correct a segfault in the Abinit plugin.
3.4.0.2: correct a possible segfault when a VisuData object is freed.
3.4.0.2: add an XML filter to the plane file dialog.
3.4.0.2: correct a bug in the colour selection of surfaces.
3.4.0.2: import the debian directory from official repository and
update it for 3.4.0 (made for 3.3.3 by Debian).
3.4.0.3: change the location of legal dir to data dir.
3.4.0.3: only install the plugins related files when plugins
are compiled. Also move the images to the pixmap dir.
Add the axes in the SVG output.
Correct bugs (preview widget, ABINIT bindings) and complete translation.
Add the capability to draw bitmap pictures on the
background.
Change the zoom behaviour to none when the box is expanded.
Add a rectangular selection in the pick window and enable group moving in the move window.
Add iso-lines for the coloured map.
Add the support of vectors (for forces or spin) in the XSF plug-in.
Add a possibility to link with the ABINIT parser to read its
input file. This depends on modifications not yet in ABINIT
official releases. They may enter in ABINIT 5.6 series. The data
sets are supported and when the geometry builder is used, the
created box is shown. Current limitation is when nband must be
computed since no pseudo-potential files are loaded and thus
nelect is not known.
Add a tool to automatically compute range distance for first neighbours.
Implement the possibility to draw pattern wires for pairs and box.
Early implementation of a plug-in adding XSF reading
capabilities. Atomic positions are only available yet.
The coloured map can now be drawn in logarithmic scale.
The XYZ parser has been modified to allow to read animation files. The browser panel has been modified accordingly to show the different node sets in one file.
Activate once again the stereo rendering (was disabled from version 3.0.0 because of lack of hardware for testing). The stereo parameters, like the eyes distance, can be tuned in the OpenGL panel.
Add keyboard support in the rendering window in observe
mode. Page-Up and Page-Down keys are used for zoom and
perspective. Also add the 's' key for 'save current camera
position'. Key 'r' is now used to restore this saved
position.
Add the possibility of a non-uniform mesh for the scalar-field
representation.
Basic support for SVG exportation of box and nodes.
Allow changes of coordinates in the pick table (as for spin
characteristics or colour data). Add a possibility to write information
on selected or all nodes.
Better integration of OpenBabel library, with the use of the atom
symbol instead of the atom labels, also use the OpenBabel colour and
radius when the atom is not known by V_Sim. Try to reproduce as much
as possible the handling of pairs as described in the OpenBabel input
files.
Add a filter in the pairs dialog to show only pairs of interest
(i.e. pairs containing one given element).
Implement a way to duplicate the box following a fractional ratio
in the case of periodic boxes. Adapt all capabilities to take that
extension into account (extend planes and coloured maps, duplicate
colourisation data, draw box extension...).
Separate the box & axes subpanel into two subpanels and move the
translations from the interactive window to the new box subpanel. Also
add in this subpanel the gestion of box duplication.
Enable the box duplication on command-line and also the
coloured map.
Modify the geometry tab in the interactive window to allow to add
or remove nodes.
Add a support for GtkGlExt as an alternative to the built-in
OpenGL widget.
Add a preview in the open dialog box, displaying the box and
the elements with the current camera position.
Implement the 'smooth and edge' rendering mode, displaying a
line around polygons.
Make the hiding of surfaces by planes smooth, adding polygons
to avoid edgy borders.
Improve the parse speed of the browser and add a multiple
matching for rendering method with several type files (spin and
positions can be loaded in one clic).
Use the XDG specification for the location of the home config
directory. The old $HOME/.v_sim is still supported.
Change the surface resources in the panel: each surfaces can
has a name or not. In the latter case, the resources of the
surface are private to this surface (all changes do not affect
the other surfaces). Merge the two property dialogs into one
(previously change current and change all). Add a special add
button in the panel to add several surfaces at once (use the same
than in the build dialog). Make the remove button remove all
surfaces of a scalar field file before removing the file
itself.
Implement the masking effect of planes on surfaces with a
simple implementation (not smooth borders).
Make the masking effect of planes selective per surface or per
element (see the new masking column in surface panel and the check
box in the element panel).
Add a capability to print all distance of a pair (see the pair
dialog and the 'length column). Distance values are now editable
in the treeview.
Add an option in the browser panel to read the directories
recursively. Also makes the double-click check the file entry in
the list and implement the capability to browse several
directories at one time.
Add a new widget to choose the orientation, using an
orthogonal basis set, the box coordinates or the spherical basis set.
All changes leading to 3.3.x series.
Correct the implementation of the translation inside windows with a non-unitary ratio aspect.
Correct a memory leak during image exportation with the XLib.
Correct a memory leak in the save dialog window.
Add a man page.
Use a correct format for the v_sim.ini file in Windows.
Correct a bug making D3 file read impossible on Windows.
Correct a bug when selected the root directory.
Correct a crashing bug on MacOSX and Intel cards on Linux.
Make the normalisation of the colorisation stay during automatic reloading.
Correct a bug in the coordinate conversion for non-orthogonal
boxes (both in structure and scalar field).
Correct a bug in D3 file parsing.
Correct an internal error dealing with to much signal
connection to the VisuData objects.
Add a rendering shape as points for atoms to be able to plot grid position or to increase speed when a huge quantities of elements is drawn.
Implement a binary format for the spin rendering.
Some improvements in windows handling: it is possible to raise the command panel from the rendering window for instance.
Small improvements and redesign in the save parameters and resources window: it is possible to export resources related to rendered object only.
End of implemntation of separable subpanels. Their size and positions are now changeable and can be exported to the parameter file.
Upgrade the build system to be able to build plugins for Windows.
Change the transparency handling of isosurfaces to avoid to compute the order of them when the camera is moving.
Several bug corrections, including error on reading resources related to isosurfaces, wrong computation of normal vector of isosurfaces, automatic reload of file...
Improvements done on the gestion of the properties of isosurfaces. Names are editable and can be passed on command line when option -v is used. Change also the behavior of selecting buttons in that subpanel to be able to change properties of all surfaces of one unique file.
Save in the plane file in XML the rendering state of each plane.
Upgrade translation file for future version 3.3.
Implementation for the reading of scalar fields encoding with the Nanoquanta specification v1.3. Only real scalar fields (i.e. densities) without spin informations are currently supported. From this point basic support for specification v1.3 is operational.
Addition of a subpanel to draw colored planes representing the variations of a given scalar field. A colored scale is also available.
Density files and surface files can be automatically loaded and all drawing capabilities are available from the command line.
Colors and material values are more coherent between elements and surfaces.
Commandline capabilities for new fonctionalities associated to iso-surfaces.
Support of density/potential files directly in the isosurfaces panel, without need to use the convert tool. Implementation also of the merge of several surfaces directly in this panel.
Adding remove and add of surfaces on the fly in the isosurfaces panel. The add action is available only for density/potential files.
Complete support for detaching panels and associate them in several dialogs.
Implementation of the modulus handling in spin rendering. Spin shapes can be scaled according to the modulus read in the spin input file.
Total implementation of OpenBabel support. All format readable with OpenBabel are loadable in V_Sim.
Creation of a tool to retrieve values attached to nodes, such as colorisation informations or orientation and modulus for spin rendering. In this former rendering mode, these value are editable on the fly.
Some changements in the saving of resources of spin rendering. It is recommended to overwrite resources files since three keywords are now obsolete.
Some interface enhancements.
Adding a basic support for plugins. Shared libraries that matched the interfaces required by V_Sim located in the installation directory and in the user one (${HOME}/.v_sim) are automatically loaded on startup.
Partial implemntation of NANOQUANTA v1.2 specifications for atomic positions (plugin).
Usage of OpenBabel library for file loading (plugin), but nothing is actually functional.
Basic fuunctionnality to detach tabs from the command panel.
Creation of a simple OpenGL widget to avoid the hack used since v3.0 version to render OpenGL surfaces. Doing it, the backing store support has been removed and replaced by a complete gestion of the 'expose' events.
Improvements in the spin rendering mode where it is now possible to choose between, always spin, hide spin with a null modulus or draw atomic shapes instead.
Support of the atomic rendering within the spin one.
Addition of an elipsoid shape for both spin and atomic rendering.
Support for distance measurements in the default mode (restricted before to the pick / observe window).
All changes leading to 3.2.x series.
Correct a reading bug in the convert dialog for isosurfaces, when a potential/density file is read.
Correct a crashing bug using box and axes when no file is rendered.
Correct a crashing bug in the isosurface panel, when playing a list with only one entry.
Correct a crashing bug in the colorization panel.
Correct a bug with 64bits machines that disables the camera rotation in the observe window.
Correct a mispel in the French translation.
A warning message dialog has been added when the quit button is clicked. This message is optional and can be hidden with a key in the config file named 'v_sim.par' or by checking a button in this window.
Adding a functionnality to save or open informations about planes. The data type used is simple XML. The geometry, the hidden state and the color of each plane are stored. Only the drawn options is not saved.
Implement the constrained movements along x, y and z axis in the geometry builder.
Choose automatically the action associated to a tab when one is selected in the interactive window.
Implementing a new action to move the nodes. Using drag and drop, it is possible to move nodes in the plane of the screen.
Adding a ascii export with the option to output or not hidden nodes.
A new tab has been added in the planes subpanel to allow to change automatically the distance from origin (as it is done in the browser subpanel to chow several files one after an other).
Creating a new action to mark atoms. It draws some frame around clicked nodes to easily follow some.
Internal modifications to suppress global pointers (especially in opengl.c and visu_data.c).
VisuData is switched to a GObject and signals about OpenGL, Nodes and Elements are moved from visu_object to it.
Through the selection dialog, distances that are picked are label on screen and stay printed as long as required.
Add a possibility to hide some nodes in the colorization subpanel, depending on values in the associated data file.
Enable the choice of rendering mode per drawn elements, e.g. atoms are drawn smoothly wereas isosurfaces are rendered through wireframe (requires GTK+2.6).
Add a custom value to tune the power of used lights and two preset values for lights : one with the defaukt light and another with four lights, customized for spin rendering.
Adding a cycling mode in the browser. It is now possible to cycle once, to go on and back and still the classic cycle in loop.
Rebuild of the configuration files dialog: switching to GtkComboBoxes and adding auto-completion.
Improve French translation.
Extend minimal pick behavior (i.e. default mode) to allow distance measurements.
In pick/observe session, the little marks that identify references in pick mode, are now persistant during observe mode until the pick/observe session is closed.
Correct bugs 2 and 75.
The X11 backend mixed with the GTK interface is not supported anymore.
Modify the main interface : buttons related to the rendered file moved to the bottom bar on the rendering window.
Switch to a GtkComboBox for the list to select subpanel.
Update French translation.
Adding a status bar in the rendering window. This allows to show some basic informations as the description of the rendered file, the number of drawn nodes... This is only working if the rendering backend of this window is GTK (not X11).
Adding a minimal pick function on the third button as a default mode.
GUI improvements in the browser sub-panel and display of currently browse directory.
Adding JPG and PNG export image format, using GdkPixbuf.
GUI changings of the dump dialog to allow to tune some parameters for different file formats (e.g. the compression ratio in JPEG format). Adding the possibility to choose the export size for images and to add automatically the file extension if not is specified.
Changing default behavior (previously no action) to observe mode.
Adding a check box in the dataFile sub-panel to automatically load data file with the same name than the one of the rendered file.
Adding some preset shades in the dataFile sub-panel.
Allowing the possibility to use dataFile methods through the command line.
Displaying the color scale (in the dataFile sub-panel) even when several channels are changing if only one column is read.
Adding the choice of masquing algorithm in the plane sub-panel (using union or intersection).
Adding the possibility to specify in the command line some box translation.
Not translated in english.
Not translated in english.
v_sim-3.8.0/ChangeLog.fr 0000664 0000000 0000000 00000160436 13701103005 0015017 0 ustar 00root root 0000000 0000000
Ensemble des changements amenant à la branche 3.8.x.
Possibilité de changer la taille des axes.
Utilisation d'une propriété des nœuds comme source de colorisation depuis la ligne de commande.
Possibilité de charger plusieurs champs scalaires depuis la ligne de commande.
Support des cartes de couleurs projetées sur des surfaces arbitraires.
Utilisation de Gtk+3 par défaut et compilation si possible de l'introspection.
Le chargement des champs scalaires est maintenant asynchrone.
Ajout de transitions lors de changements de la camera.
Possibilité de tourner un ensemble de nœuds.
Nouveau grefon pour détecter les symétries.
Ajoute une propriété de fragment aux nœuds. Cette propriété permet de donner un label et un identifiant à un ensemble de nœuds.
Dessine des demi-liaisons pour les nœuds ayant un voisin par periodicité.
Dessine les liaisons cylindriques en mode « couleur des éléments » en suivant le ratio des rayons (précédemment, un ratio 50 / 50 était appliqué).
Ajoute l'unité de longueur aux liaisons et aux rayons..
Ajoute une option de ligne de commande pour charger des différences de géométrie.
Ensemble des changements amenant à la branche 3.7.x.
Correction d'un problème de rendu des liaisons.
Addition d'annotations manquantes pour l'introspection.
Correction du rendu ou non des axes dans l'interface utilisateur.
Correction d'un plantage lors de l'ouverture d'un champ scalaire.
Correction du fonctionnement de l'option --i-set.
Support des bibliothèques Glib antérieures à 2.28.
Dessine des lignes noires autour des plans et à leurs intersections.
Les axes peuvent maintenant aussi représenter la base de la boîte et être positionnés n'importe où dans la fenêtre de rendu.
Ajoute une légende des couleurs pour la colorisation.
L'exportation SVG prend correctement en charge les nœuds partiellement visible aux bords de la zone de rendu.
Permet l'ajout de définition de dégradés dans le fichier ressource.
Les ressources peuvent maintenant être enregistrées dans un fichier XML qui peut être identique aux autres fichiers XML générés par V_Sim (comme les plans…).
La fenêtre pour sauvegarder les ressources propose désormais aussi les fichiers en .res du répertoire courant dans la liste déroulante de propositions.
Le greffon de scriptage Python affiche la sortie d'erreur et la sortie standard des scripts python.
La coloration des liaisons en fonction de la distance est maintenant effectué par lien et non plus pour tous les liens en même temps.
Ajout de la possibilité de définir des fonctions pour le masquage des noeuds en fonction des données de colorisation.
Support complet de la partie moteur et rendu de V_Sim pour l'introspection, ainsi qu'un support partiel de l'interface utilisateur.
Le greffon PythonGI ajoute un nouvel onglet permettant de tracer les valeurs d'un champ scalaire suivant une ligne. Le rendu du graphe est fait par Matplotlib.
En utilisant l'introspection, les fichier CNT de VASP deviennent lisibles.
Le nouveau greffon BigDFT ajoute un onglet permettant de contrôler et de visualiser les paramètres spécifiques à BigDFT comme les grilles ondelettes, la consommation mémoire, les paramètres des pseudo-potentiels... Ce greffon est compatible avec la version linéaire du code. Il permet aussi de démarrer ou de superviser un calcul distant de BigDFT, tout en rapatriant la densité, les potentiels, les fonctions d'ondes...
Ajoute un parser natif YAML en suivant le format définit par BigDFT.
Ajoute des raccoursis clavier ('Ctrl+v') à la fenêtre de rendu permettant d'ouvrir le sélecteur d'orientation.
Sauve les préférences liés aux caméras dans le fichier ressources.
Ajoute une barre de recherche à la fenêtre de rendu (Ctrl+f) permettant de mettre en évidence les noeuds à partir de leur numéro.
Support partiel de la possibilité pour l'image de fond de suivre la caméra de visualisation (zoom).
Ajoute des entrées dans le fichier ressources permettant de positionner et de mettre à l'échelle la légende des cartes colorées.
Rend le choix de normalisation manuelle effectif par colonne dans l'onglet de colorisation.
Support du format de fichier de fonctions d'ondes de BigDFT par un greffon dédié.
Ajoute la possibilité de tracer des flèches pour les forces directement dans le rendu atomique sans passer par le rendu spin.
Implémente le support des forces dans les formats ASCII ou xyz.
Ajoute un greffon prenant en charge les formats compressés (comme tar.gz ou tar.bz2).
Ajoute des raccoursis claviers (« n » et « p ») pour charger les fichiers suivants ou précédent dans la liste du navigateur.
Ajoute la possibilité de choisir entre les noeuds mis en évidence ou ceux non mis en évidence lors du masquage dans la fenêtre interactive.
Implémente le support des fichiers récents. Les fichiers ouverts et les exportations sont maintenant listés dans la partie fichiers récents du navigateur de fichiers.
Ajoute la possibilité de ne coloriser les noeuds que si leur valeur se trouve dans la plage de valeurs choisies.
Ensemble des changements amenant à la branche 3.6.x.
Corrige l'absence de texte lors d'exportation en image.
Modifie l'affichage de la prévisualisation dans la fenêtre d'ouverture pour éviter de prendre le fichier courant quand le chargement est long.
Corrige la numérotation des noeuds dans l'historique de mesure et limite la liste à 6 valeurs seulement.
Corrige le fonctionnement de la mise à l'évchelle des spins en fonction du module.
Corrige un bug crashant dans la gestion du rendu couleur après plusieurs rechargement d'un fichier avec des mesures.
Mise à niveau du greffon ABINIT pour être compatible avec les versions 6.8.x.
Corrige une corruption mémoire dans le widget de dessin des distribution de longeurs de liaisons.
Rétablit le fonctionnement de la fonction de glisser-déposer.
Corrige le dessin des liaisons lorsque des translations sont utilisées sur la ligne de commande.
Corrige l'exportation dans le navigateur de fichiers pour les fichiers à multiple jeu de données.
Corrige le problème de crash lors de l'exportation en image avec les drivers ATI propriétaires.
Affiche les coordonnées en valeurs cartésiennes ou en valeurs réduites dans la fenêtre de rendu (cf. le panneau de configuration).
Conserve le niveau de zoom entre deux fichiers si la boîte change de taille (cf. l'option du panneau de géométrie).
Modifie les cartes colorées pour utiliser un maillage adaptatif. La légende affiche aussi désormais des repères pour les valeurs d'isoligne..
Ajoute des raccoursis claviers pour les paramètres de la caméra de la zone de rendu..
Ajoute un support partiel des densités aux format XSF.
Ajoute une exportation au format ABINIT pour la partie cristal.
Ajoute une option de transparence pour le rendu des cartes colorées.
Début de support de GObject-Introspection, permettant le scriptage (en Python, Javascript, ...).
La fenêtre relative à ABINIT propose maintenant de choisir différentes valeurs de tolsym et liste l'ensemble des symétries du système avec leur nom.
Ajoute une barre de progression lors du chargement d'un fichier trop long ainsi qu'un moyen d'annuler un chargement en cours.
V_Sim respecte maintenant la spécification FreeDesktop relative aux icônes.
Démonstration des possibilités de scriptage Python au travers du support des fichiers CNT de VASP.
Ajoute des raccoursis claviers à la fenêtre de rendu (exporter, recharger et ouvrir).
Ajoute la possibilité en ligne de commande d'exporter dans les formats connus d'OpenBabel.
Modifie la fenêtre de dialogue des liaisons pour permettre la dénition liaison par liaison des méthodes de rendu. On peut maintenant utiliser en même temps les liaisons filaires et les liaisons cylindriques.
Ajoute le calcul d'un g(r) et ajoute une interface pour la visualiser dans la fenêtre des liaisons. Les échelles liénaire et logarithmique sont disponibles, ainsi qu'un filtrage sur les types de liaisons.
Trie les liaisons par longueur.
Exporte les différences de géométrie dans le format ASCII en temps que mot-clef.
Ajoute un mot-clef dans le format ASCII pour stocker une valeur d'énergie. Cette valeur est utilisée pour coloriser les chemins.
Étend le format XML de V_Sim en ajoutant les chemins.
Montre un message plus clair dans le navigateur de fichiers lorsque le parcours du disque est trop long.
Ajoute une option de ligne de commande pour borner les valeurs pour la carte de coleurs.
Ajoute un format d'exportation purement vectoriel en PDF grâce à Cairo.
Ajoute le support du brouillard dans les exportations vectorielles.
Ajoute la colorisation par fichier de données lors d'une exportation vectorielle.
Ajoute une ressource pour modifier le rayon de la sphère de mise en valeur.
Implémente une légende donnant la taille de la boîte.
Implémente une exportation au format CIF au travers d'OpenBabel.
Implémente l'ajout automatique de deux surfaces en un clic dans le cas d'un fichier de fonctions d'ondes. La colorisation est aussi choisie astucieusement.
Utilise les dégradés pour la colorisation des liaisons en fonction de la longueur.
Ajoute une fonction de visualisation de chemins.
Renomme l'onglet « boîte » en « géométrie » pour y mettre toutes les actions relatives à la géométrie, i.e. les translations, l'expansion, les unités, les chemins...
Ensemble des changements autour de la branche 3.5.x.
Corrige un bug affectant la borne supérieur des sélecteur d'identifiants de noeuds après un changement de base.
Corrige la position des atomes en mode de rendu spin.
Corrige les erreurs de compilation signalées par GCC >= 4.4 (merci à Thierry Thomas pour son patch).
Corrige un crash lors du chargement d'un fichier cube avec des numéros atomiques hors limites.
Corrige l'absence d'affichage des informations sur les noeuds après une exportation en image.
Corrige un problème de mise à jour de la légende lors du chargement d'un fichier avec un nombre variable de noeuds par éléments.
Corrige un crash lors d'une exportation en ligne de commande.
Corrige une erreur de classement dans le navigateur de fichiers pour les fichiers à multiple jeu de données.
Améliore l'affichage des modifications dans la fenêtre à propos.
Corrige le positionnement des atomes dans le cas de boîtes non ortho-rhombic dans des fichiers XSF.
Ajoute les coordonnées réduites dans le cas des fichiers XYZ périodiques.
Positionne correctement les atomes dupliqués en conditions aux bords libres.
Corrige une boucle bloquante dans la fenêtre de dialogue d'exportation dans le cas d'un choix erronée de format de fichier.
Associe correctement la colorisation aux noeuds dans le cas où ceux-ci ne sont aps triés dans le fichier d'entrée.
Corrige plusieurs messages d'avertissement concernant en vrac, le sélecteur de couleur, l'affichage de textes dans la zone de rendu OpenGL ou le chargement de fixhiers XML de données.
Empêche l'exportation de largeurs de liaison supérieures à 10.
Évite d'afficher des avertissements au chargement d'un fichier de données contenant des informations partielles.
Réaffiche correctement les surfaces masquées lorsque les plans ne sont plus utilisés.
Permet le chargement de fichiers XYZ ayant des colonnes supplémentaires dans un format différent de celui d'un fichier de vibration.
Corrige une erreur empêchant l'ouverture d'une fenêtre de dialogue lors d'une erreur d'exportation.
Corrige une erreur dans la lecture des fichiers cube, sur la position des atomes, lorsque les boîtes ne sont pas orthorombiques.
Corrige une erreur de segmentation déclenchée par la touche « r » alors qu'aucune caméra n'a été sauvegardée.
Corrige la définition des super-cellules dans le cas non-orthorombic pour le greffon OpenBabel. Merci à Atz Togo pour son patch.
Corrige une mauvaise lecture des fichiers ASCII sous Macintosh et Windows.
Corrige les problèmes de fichiers liés à l'utilisation de l'action « ouvrir avec » sous Windows.
Ajoute le support des angles dans les fichiers de valeurs XML.
Les bulles d'aide du navigateur montrent les répertoires précédents et suivants.
Dessine une légende lors de l'exportation SVG.
Ajoute un moyen de changer la base en pointant des atomes comme nouveaux sommets.
Déclare dans le fichier ressources tous les paramètres de réglage du diff géométrique (forme et longueur des flèches, seuils...).
Prend en compte les conditions aux bords pour choisir correctement le « haut » de la boîte (l'axe y est l'axe du nord dans les fichiers surface).
Ajoute un onglet dans la fenêtre interactive donnant accès aux informations de symétries, calculées par ABINIT (groupe d'espace, atomes équivalents...).
Ajoute un raccoursis clavier utilisant la touche « home » pour passer d'une fenêtre à l'autre.
Corrige les défauts visuels sur le rendu des liaisons cylindriques.
Ajoute un support des phonons dans le format ASCII.
Implémente l'animation des phonons dans les solides, en prenant en compte la partie imaginaire des déplacements atomiques et la phase introduite par the produit q.r.
Apparition d'une icône cliquable dans la fenêtre de rendu donnant accès aux positions sauvegardées de la caméra.
Implémente une façon de visualiser les différences de positions entre deux fichiers en affichant des petites flèches sur les noeuds..
Ajoute le support d'étiquettes associées aux noeuds. Ces étiquettes peuvent être affichées comme sont affichés les types ou les numéros des noeuds. On peut modifier ces étiquettes dans la fenêtre de dialogue de sélection.
Modifie le format pour permettre l'ajout d'étiquettes sur les noeuds.
Ajoute des boutons « précédent » et « suivant » dans le navigateur.
Ajoute une représentation des phonons grâce à une visualisation des vibrations ou grâce à des petites flèches.
Implémente la colorisation en fonction des coordonnées.
Ajoute une représentation des angles.
Ajoute le support des étiquettes dans les fichiers ASCII.
Ajoute un mot clef de condition aux bords pour les fichiers ASCII.
Lit une colonne pour les phonons dans les fichiers XYZ.
Ajoute un onglet pour la repésentation des phonons, la liste des modes disponibles et quelques paramètres de réglage.
Change la sélection à la souris pour faciliter l'accès à l'outil de mesure. Ajoute aussi quelques boutons dans la fenêtre de rendu pour mesurer ou annuler.
Ajoute un facteur d'échelle à la représentation des noeuds dans l'onglet de colorisation.
Implémente une légende affichant un cadre avec le nom des éléments, leur nombre et leur représentation.
Ajoute une repésentation torique en plus des représentations existantes (ellipse, cube...).
Ajoute une possibilité de masquer les noeuds non mis en évidence.
Implémente le support pour plusieurs carte colorées en même temps.
Dessine les bords des plans colorés de façon lisses avec un surlignage noir.
Ajoute une capacité de glisser-déposer à la zone de rendu OpenGL pour charger un fichier.
Modifie le format de fichier ASCII pour permettre de rentrer les coordonnées en unités réduites et de définir la boîte en suivant la longueur. des vecteurs de base et leurs angles.
Crée une exportation pour les plans de coupe colorés, soit au format PDF, soit au format SVG.
Modifie le comportement des touches 's' et 'r' pour sauvegarder ou restaurer la position de la camera pour fonctionner comme un anneau à la place de ne conserver qu'une unique position.
Ajoute une exportation au format XYZ.
Implémente dans l'onglet « boîte » la possibilité de changer rapidement les distances entre les noeuds suivant des unités habituelles (bohr, angströms...).
Dans l'onglet de modification de géométrie, ajoute une possibilité de duplication des noeuds listés.
Début d'écriture de fichiers de liaison pour l'appel de V_Sim depuis Python. Il est possible de créer une fenêtre de rendu, d'y charger un fichier ou encore de construire directement des éléments, des noeuds ou un système atomique. Les plans sont aussi fonctionnels.
Implémentation d'un greffon pour le support des fichiers Cube de Gaussian, utilisés entre autre aussi dans SIESTA.
Extension du format de fichier XML gérant les plans. Celui-ci peut maintenant stocker d'autre valeur interne à V_Sim, comme les noeuds mis en évidence, les valeurs des iso-surfaces crées ou les distances mesurées.
Ajout du support des fichiers D3 posi (concaténation de fichiers D3, utilisé par exemple pour la réalisation de films).
Suppression de l'onglet des « mises en évidences », fonction transférée dans l'onglet de sélection grâce à l'ajout de la touche Control. Meilleure interaction entre les noeuds sélectionnés et les noeuds mis en évidence (possibilité de passer de l'un à l'autre).
Ajout d'une possibilité de tri dans la liste des noeuds sélectionnés (tri sur l'identifiant ou sur le genre).
Ajout d'une colonne affichant la date des fichiers dans le navigateur.
Ajout des dégradés non linéaires, d'une échelle logarithmique adaptée aux données centrées autour de zéro et ajout de la possibilité de choisir la couleur des isolignes.
Réorganisation partielle de la fenêtre de dialogue des liaisons (le filtre a été déplacé en haut et les boutons d'ajout et de suppression sont maintenant à droite de la liste des liaisons).
Ensemble des changements autour de la branche 3.4.x.
Corrige le disfonctionnement de l'option -d lorsqu'elle est utilisée en même temps que l'option -u.
Corrige plusieurs fuites mémoires intervenant durant la lecture de fichiers d'entrée ou dans certaines routines de dessin.
Rend les touches 's' et 'r' à nouveau opérantes après l'ouverture d'une fenêtre de dialogue depuis la fenêtre de rendu.
Corrige un crash quand on supprime des noeuds avec des marques de distances.
Corrige la fonction de rechargement automatique, cassée dans les versions 3.4.x.
Corrige l'affichage des chemins dans le navigateur quand des caractères UTF-8 sont utilisés.
Corrige un saut de la caméra dans le mode interactif lors d'un clic droit avec déplacement.
Termine aussi une session interactive lorsque la fenêtre de dialogue est fermée par l'intermédiaire du gestionnaire de fenêtre.
Déconnecte les signaux dans le dialogue de choix de l'orientation lorsque l'object est détruit.
Modifie la fenêtre de sélection de spin pour corriger un problème de validation.
Corrige un problème de dessin des liaisons cylindriques sous certaines conditions.
Supprime plusieurs "assertion fails" au chargement d'un nouveau fichier.
Rend fonctionnel le choix « tous les éléments » dans l'onglet « éléments » pour les paramètres atomiques en mode rendu de spins.
Corrige le problè du caractè tabulation dans les fichiers ASCII.
Corrige un disfonctionnement dans la fenêtre des liaisons lorsque la fonction de trie est utilisée. Les modifications effectuées dans le treeview sont alors incohérentes..
Corrige un problème dans le mode marcheur pour la visualisation où la boîte disparaît parfois.
Corrige l'expansion des noeuds qui amène dans certains cas à dupliquer le même noeud plusieurs fois au même endroit.
Corrige le comportement inattendu quand on sélectionne une zone de 0 pixel de côté.
Corrige le nombre affiché de noeuds sélectionnés dans l'onglet de modification de la géométrie.
Corrige l'erreur à la lecture du fichier de ressources quand le rayon des liaisons cylindrique est égal au rayon minimum.
Implémente l'exportation des motifs pour les liaisons filaires.
Corrige plusieurs Critical Warnings dans la routine drawDataOnNode() dans la fenêtre d'interaction.
Corrige un crash quand les données courantes disparaissent dans la fenêtre de dialogue interactive.
Corrige les permissions lors de la création du répertoire de cionfiguration de V_Sim.
Corrige un bug dans l'affichage du menu des onglets.
Change la façon de trouver le nom d'un module depuis son nom de fichier pour prendre en charge les modules du type toto.1.0.1.so.
Corrige un problème à l'édition des liens sous MacOS à cause de variables dans les .h.
Contourne le crash lors de l'exportation en image pour les serveur X fonctionnant avec AIGLX et une version de GLX antérieure à la 1.3.
3.4.0.1 : corrige une erreur de segmentation dans le greffon
pour ABINIT.
3.4.0.2 : corrige une erreur de segmentation lorsqu'un objet
VisuData est détruit.
3.4.0.2 : ajoute un filtre XML sur les fichiers dans le
sélecteur pour les plans.
3.4.0.2 : corrige un bug dans le sélecteur de coleurs pour les
surfaces.
3.4.0.2 : importe le répertoire debian depuis l'archive
officielle et le modifie pour l'adapter à la version 3.4.0 (fait à
l'origine pour la 3.3.3).
3.4.0.3 : fait pointer le répertoire legaldir sur datadir.
3.4.0.3 : modifie l'installation des greffons pour éviter de
copier des fichiers quand les greffons ne sont pas compilés. Déplace
aussi les images dans le répertoire pixmapsdir.
Ajoute les axes dans l'export SVG.
Corrige quelques bugs (la vignette de prévisualisation, le chargeur d'ABINIT) et termine la traduction.
Implémente la possibilité d'afficher des images en fond de la zone de rendu.
Modifie le fonctionnement du zoom lors de l'extension d'une boîte, la vue reste maintenant la même.
Ajoute le tracé de lignes d'iso-valeurs sur la carte de couleurs.
Implémentation d'une sélection de groupe ainsi que d'un déplacement de groupe dans la fenêtre d'actions interactives.
Amélioration du greffon XSF. Il est maintenant possible de lire les vecteurs associés aux n~uds (pour dessiner les forces ou des spins).
Il est possible de compiler V_Sim avec le parser d'ABINIT, permettant ainsi de lire directement les fichiers d'entrée de celui-ci. Pour cela, il faut une version modifiée du code ABINIT qui devrait être publiquement disponible à partir des versions 5.6.x. Les datasets sont pris en compte ainsi que le système de construction de géométrie. Dans ce cas, la boîte résultante est affichée. La limitation actuelle est quand nband doit être calculé. Comme les fichiers de pseudo-potentiels ne sont pas chargés, il n'est pas possible alors de connaître nelect.
Ajoute un système permettant d'estimer un encadrement pour les liaisons premiers voisins d'un système.
Possibilité de dessiner des liaisons filaires et la boîte avec un motif.
Implémentation minimale d'un greffon lisant les fichiers de position XSF.
Ajout d'une possibilité de tracé des plans colorés en utilisant une échelle logarithmique.
Modification du parseur XYZ pour lire les fichiers d'animation. Le navigateur a été modifié en conséquence pour afficher les différentes positions dans un même fichier.
Ré-implémentation de la vision stéréo (supprimée depuis la version 3.0.0). Les paramètres, comme l'écartement des yeux, sont réglables dans le panneau OpenGL.
Ajoute le support du déplacement de la caméra au clavier dans le mode d'observation de la fenêtre de rendu. Les touches Page-Suivante et Page-Précédente servent pour le zoom. La touche « s » permet de « sauvegarder en mémoire la position courante de la caméra ». En contre-partie, la touche « r » permet de revenir dans la dernière position sauvegardée.
Implémentation d'un maillage non uniforme pour la grille d'un champ scalaire.
Support minimal de l'exportation en SVG. Pour le moment, la boîte et les n~uds seulement sont dessinés.
Modification possible des coordonnées dans le tableaux des n~uds
sélectionnés (comme ça l'était pour les informations de spin ou les
données de colorisation). Ajoute la possibilité d'afficher sur les atomes
des informations.
Meilleure intégration de la bibliothèque OpenBabel, grâce à
l'utilisation du symbole atomique à la place de son étiquette.
Utilisation aussi des couleurs et du rayon atomique d'OpenBabel quand
l'élément n'est pas déjà connu de V_Sim. Enfin, les liaisons sont tracées
dans la mesure du possible en suivant les indications du fichier
d'entrée.
Ajout d'un filtre dans la fenêtre des liaisons permettant de
n'afficher que celles contenant une espèce chimique particulière.
Implémentation d'une façon de répliquer la boîte dans le cas
de systèmes périodiques. Adaptation des autres fonctionnalités de V_Sim à la duplication (agrandissement des plans et des cartes de couleurs, réplication des informations de colorisation, tracé pointillé des boîtes répliquées...).
Séparation de l'onglet boîte & axe en deux onglets séparés. Déplacement
aussi de la gestion des translations périodiques dans le nouvel onglet boîte.
Ajout enfin dans ce nouvel onglet de la gestion de la réplication.
Ajoute la capacité d'utiliser en ligne de commande la duplication ainsi que les cartes de couleur.
Modification de l'onglet de géométrie dans la fenêtre d'actions
de la souris pour permettre l'ajout ou la suppression de n~uds.
Support de GtkGlExt comme alternive à l'utilisation du widget interne OpenGL.
Ajoute une prévisualisation dans la fenêtre d'ouverture d'un fichier.
La boîte et les éléments sont simplement dessinés dans l'état courant de la
caméra.
Implémentation d'un mode de rendu « lisse souligné » affichant
un trait autour des polygones.
Rend lisse le masquage par les plans des surfaces en ajoutant des
polygones où nécessaire pour éviter d'avoir des bords en dentelles.
Améliore la vitesse de chargement du navigateur et ajoute une
possibilité de chargement en un clic pour les méthodes de rendu à multiple
fichiers comme le rendu de spin.
Utilise maintenant la spécification XDG pour l'emplacement
des fichiers de configuration personnels. Le précédent repertoire
$HOME/.v_sim est toujours lu néanmoins.
Modifie la gestion des ressources des surfaces dans l'onglet : chaque surface peut maintenant ne plus avoir de nom. Dans ce cas, ses propriétés ne sont pas partagées avec d'autres surfaces. Les deux fenêtres de dialogue permettant de changer les ressources (anciennement « modifier la surface courante » et « modifier toutes ») ont été fusionnées. Un boutton particulier a été ajouté dans l'onglet pour permettre l'ajout de plusieurs surfaces en même temps (comme dans le dialogue de construction). Le boutton supprimer commence maintenant par retirer toutes les surfaces d'un champ scalaire avant de retirer le champ lui-même.
Première implémentation de l'effet de masquage des plans sur les surfaces.
Rend l'effet masquant des plans sélectif par surface et par élément (voir la colonne ad hoc de l'onglet surface ou la case à cocher de l'onglet élément).
Les distances sont modifiables directement dans la liste dans la fenêtre de gestion des liaisons. Une colonne a été ajoutée permettant d'afficher par type de liaison les distances.
Ajout d'une option dans l'onglet de navigation permettant de visualiser récursivement le contenu d'un répertoire. Ajout aussi de la capacité de naviguer dans plusieurs répertoires en même temps.
Implémentation d'un nouveau dialogue permettant de choisir l'orientation de trois façons différentes : l'une dans un repère orthonormal, une autre dans le repère de la boîte ou enfin en suivant les coordonnées sphériques.
Ensemble des changements ayant aboutis à la branche 3.3.x.
Correction de la position de la caméra quand la fenêtre n'a pas un rapport d'aspect unitaire.
Correction d'une fuite de mémoire lors de l'exportation en image avec la XLib.
Correction d'une fuite mémoire dans le dialogue de sauvegarde des préférences.
Ajout d'une page de manuel.
Utilisation d'un format correct pour le fichier v_sim.ini sous Windows.
Correction d'un bug empêchant la lecture des fichiers D3 sous Windows.
Correction d'un bug lorsque le répertoire racine est choisi (dans le navigateur par exemple).
Correction d'un bug empêchant le lancement de V_Sim sur MacOSX et sur Linux avec carte Intel.
Correction d'un bug dans l'outil de colorisation où le choix de la normalisation n'était pas conservé lors d'un chargement automatique.
Correction d'un bug affectant les boîtes non orthogonales (aussi bien la structure atomique que les champs scalaires).
Correction d'un bug dans la lecture des fichiers D3.
Corrige un erreur interne impliquant un surnombre d'association de signaux aux objects VisuData.
Ajout d'un rendu sous forme de points des éléments en mode atomique pour afficher une grille ou obtenir un rendu plus rapide.
Utilisation d'un format binaire pour la description de l'orientation des spins.
Meilleure gestion des fenêtres entre elles : la fenêtre de commande est mise peut être placée au-dessus à partir de la fenêtre de rendu par exemple.
Légère refonte de la fenêtre de sauvegarde des ressources : on peut maintenant sauvegarder uniquement les ressources en rapport avec l'objet dessiné.
Fin de l'implémentation de la fonction de détachement des onglets. Leur position et leur taille sont maintenant modifiables et enregistrées dans le fichier de paramètres.
Modification des scripts de construction pour permettre la compilation des greffons sous Windows.
Modification de la gestion de la transparence des iso-surfaces, possibilité de ne recalculer celle-ci qu'à la fin d'un mouvement et non tout le long.
Plusieurs corrections de bug (lecture des ressources des iso-surfaces, calcul des normales aux surfaces, rechargement automatique d'un fichier).
Amélioration de la gestion du nom des surfaces et des propriétés de couleurs associées (passage en ligne de commande du nom des surfaces à créer dans l'option -v). Modification dans ce même onglet du comportement des boutons de sélection pour permettre d'appliquer les changements à l'ensemble des surfaces d'un même fichier.
Enregistrement de l'option de rendu d'un plan dans le fichier XML.
Mise à jour des fichiers de traduction pour la future version 3.3. La traduction française est complète (ou suposée).
Implémentation du support des champs scalaires encodés selon le format de fichier défini par Nanoquanta. Pour le moment, seul les champs scalaires réels (densités) sans information de spin sont chargeables. La lecture de fichiers Nanoquanta v1.3 est désormais possible.
Ajout d'un onglet permettant le dessin de plans colorés en fonction d'un champ scalaire chargé. Une légende de l'échelle de couleur est aussi dessinée.
Chargement automatique de fichiers de densité ou de surface et passage des options de dessin des surfaces en ligne de commande.
Gestion plus centralisée et uniforme des couleurs et des informations sur la lumière.
Support des fonctionnalités en rapport avec les iso-surfaces par la ligne de commande.
Ajout du support des fichiers de potentiel et de densité directement dans l'onglet de gestion des isosurfaces. Le passage par l'outil de conversion n'est plus nécessaire. Implémentation aussi de la fonction permettant d'afficher plusieurs surfaces de fichiers/sources différents, directement dans l'onglet.
Ajout de la fonction d'ajout/suppression d'isosurfaces à la volée dans l'onglet surfaces. La fonction d'ajout ne fonctionne que pour les fichiers de densité/potentiel.
Support complet des onglets détachables et associables.
Prise en charge du module dans le mode de rendu spin permettant de tracer des champs vectoriels avec toutes leurs informations (direction et norme). Les objets dessinés en mode spin sont alors mis à l'échelle en fonction de la valeur du module lue dans le fichier d'entrée de spin.
Fin de l'implémentation du la couche d'interface avec la bibliothèque OpenBabel. Tous les formats supportés en lecture par OpenBabel sont maintenant lisible dans V_Sim.
Création d'un outils pour visualiser et manipuler les données associées aux noeuds comme les informations de colorisation ou encore la direction et le module en mode spin. Dans ce mode, ces valeurs sont modifiables à la volée.
Changement dans l'enregistrement des ressources liées au mode de spin. Il est conseillé de réenregistrer ses fichiers de ressources car trois mots-clefs sont devenus obsolètes.
Quelques améliorations de l'interface.
Ajout du support de greffons. Ceux-ci se chargent automatiquement dès qu'ils se trouvent dans le répertoire d'installation ou dans le répertoire utilisateur ${HOME}/.v_sim.
Implémentation partielle de la norme NANOQUANTA v1.2 permettant le chargement de positions atomiques (greffon).
Interfaçage avec la bibliothèque OpenBabel, mais rien n'est chargé pour le moment (greffon).
Début d'implémentation de la fonctionnalité de détachement des onglets.
Remplacement du hack de la zone de rendu OpenGL par une implémentation minimale d'un widget OpenGL. Ceci à pour conséquence la suppression du support du backingstore, remplacé par une gestion des événements « expose ».
Amélioration de l'option de rendu spin « hiding-mode », permettant de choisir entre l'affichage permanent des spins, le masquage des spins de moment nul ou le rendu atomique pour ces derniers.
Support du rendu atomique en plus du rendu spin.
Ajout en mode spin et en mode atomique d'une forme élipsoïdale.
Support continu de la mesure de distances (aussi bien en mode courant que dans la fenêtre d'observation).
Ensemble des changements ayant donné lieu à la branche 3.2.x.
Correction d'un bug de lecture dans la fenêtre de dialogue de convertion des isosurfaces, lorsqu'un fichier de densité/potentiel est chargé.
Correction d'un plantage lors de l'utilisation des données liées à la boîte et aux axes alors qu'aucun fichier n'est chargé.
Correction d'un plantage dans l'onglet des isosurfaces lorsqu'on fait défiler la liste alors qu'elle n'a qu'une unique entrée.
Correction d'un plantage dans l'onglet de colorisation.
Correction d'un bug des machines 64bits empêchant la rotation de la caméra dans la fenêtre d'observation.
Correction d'une faute d'orthographe dans la traduction française.
Implémentation d'une fenêtre de dialogue d'avertissment au moment de quitter. Cette fenêtre est désactivable par une préférence du fichier « v_sim.par » ou en cochant une case dans cette fenêtre.
Ajout d'un fonction d'import-export des données de plans. Le format retenu est un XML simple contenant la définition de la géométrie du plan (normale et distance à l'origine), son état de masquage et sa couleur. Elle contient pas toutefois si le plan est affiché ou non.
Implémentation des mouvements contraints selon les axes x, y ou z dans l'outils de déplacement des noeuds.
Choix automatique de l'action associée à un onglet quand celui-ci est sélectionné dans la denêtre d'actions interactives.
Création d'une nouvelle action permettant de déplacer les noeuds. On peut déplacer les noeuds en glisser-déposer dans le plan de l'écran.
Ajout d'une exportation an ASCII avec le choix de sortir ou non les noeuds visibles.
Addition d'une interface dans l'onglet des plans permettant le déplacement automatique du plan sélectionné (à la manière du défilement automatique dans l'onglet navigateur).
Création d'une nouvelle action pour marquer les noeuds (que l'on souhaite suivre...). Cette action dessine des cadres autours des éléments.
Modifications internes supprimant les pointers globaux, notamment dans opengl.c et visu_data.c.
VisuData est maintenant un GObject et héberge les signaux OpenGL, Nodes et Elements ; signaux auparavant déclarés dans visu_object.
Dans la fenêtre de sélecion, les distances repérées restent affichées sur la fenêtre de rendu et ce aussi longtemps que désiré.
Ajout d'une action de masquage des éléments dans l'onglet de colorisation. Ce masquage est piloté par les valeurs lues dans une colonne du fichier de données associé.
Possibilité de choisir par élément dessiné le type de rendu (lisse, « fil de fer »...). Par exemple, on peut choisir de dessiner les atomes de façon lisse alors que les iso-surfaces sont affichées en fil de fer (nécessite GTK+2.6).
Ajout d'une valeur permettant d'ajuster la puissance des lumières utilisées dans l'onglet OpenGL. De plus, deux éclairages prédéfinis sont proposés : celui, classique, de la lumière unique et un nouveau, plus adapté au mode de rendu de spins, composé de quatre lumières.
Ajout d'un mode de parcours de la liste des fichiers dans le navigateur. On peut désormais ne lire la liste qu'une fois, en boucle aller-retour ou classiquement en boucle simple.
Refonte de la boîte de dialogue des fichiers de configuration : passage à des GtkComboBox et ajout de la complétion automatique.
Mise à jour de la traduction française.
Amélioration du mode minimal de sélection (c'est-à-dire le mode par défaut) en permettant les mesures de distances.
Lors d'une session de sélection/observation, les petites marques servant à identifier les références (en mode sélection), sont maintenant persistantes durant le mode d'observation et ce jusqu'à ce que la session soit terminée.
Correction des bugs 2 et 75.
Le support en X11 de la fenêtre de rendue en même temps que l'interface principale en GTK n'est plus supporté.
Modifications de l'interface principale : les boutons en rapport avec le fichier rendu ont été déplacés dans la la barre de la fenêtre OpenGL.
Passage à une GtkComboBox pour la gestion de la liste des onglets accessibles.
Amélioration de la traduction française.
Ajout d'une barre d'état dans la fenêtre de rendu, permettant d'afficher des informations diverses dont le commentaire associé au fichier rendu par exemple. Ceci ne fonctionne qu'avec un rendu GTK.
Ajout d'un mode pick minimal sur le troisième bouton comme comportement par défaut.
Modification de l'interface dans l'onglet de navigation, et ajout du répertoire courant affiché.
Ajout de l'exportation en JPEG et PNG via l'utilisation des GdkPixbuf.
Modification de l'interface d'exportation pour permettre le choix d'options selon les formats de fichiers (qualité JPEG...), une case à cocher permettant d'ajouter automatiquement l'extension si besoin et une réglage possible de la taille de l'image à exporter.
Passage au mode « observe » par défaut et de façon continue.
Ajout d'une option de chargement automatique des fichiers de colorisation.
Ajout de dégradés de couleurs prédéfinis dans l'onglet de colorisation.
Passage en ligne de commande des options de colorisation (fichier, colonne de données, dégradé prédéfini...).
Affichage de l'échelle de couleurs (onglet colorisation), même si plusieurs canaux varient tant que cette variable ne fait intervenir qu'une seule colonne.
Ajout du choix du masquage pour dans l'onglet des plans : union ou intersection. Ceci permet d'obtenir des volumes convexes.
Passage des options de translation en ligne de commande.
Ce fichier répertorie les changements introduits lors des versions permettant d'aboutir à la version 3.1. Cette version est marquée par l'incorporation du tracé d'isosurfaces à partir du code de Luc Billard VISUALIZE.
Correction des bugs 68, 69, 70, 71, 72, 73 et 74.
Passage par défaut du bouton « enregistrer » dans l'exportation.
Correction des bugs 61, 62, 63, 64, 65, 66 et 67.
Ajout d'un bouton qui recharge le répertoire courant dans l'onglet de navigation.
Changement du texte du bouton de fermeture de la fenêtre d'observation.
Amélioration de la traduction fr.
Autres modifications mineures.
Support de multiples fichiers en entrée (exemple : un fichier de position et un fichier d'orientation des spins).
Affichage dans la fenêtre de sélection des atomes des coordonnées du fichier d'entrée et non des coordonnées utilisées par V_Sim pour le rendu.
Ajout d'une fonctionnalité de tracé de plans. Les plans permettent de masquer les noeuds des zones de la boîte.
Transfert des paramètres qui ont une tête de ressources vers le fichier de ressources.
Améliorer le système de lecture et d'écriture des fichiers de paramètres et de ressources.
Ajout du rendu de spin (représentation de flèches), lecture des fichiers d'entrée au travers de l'interface GTK ou sur la ligne de commande. le rendu des spins est effectué par des flèches (cylindriques ou cubiques), les modifications de la géométrie des flèches sont possibles. Il y a aussi une coloration des spins en fonction de l'orientation.
Incorporation du tracé d'isosurfaces. Ces isosurfaces peuvent être obtenues à partir de fichier décrivant un champ scalaire par l'intégration de l'outil pot2surf.
Ajout d'une lecture des chemins au démarrage sous Windows : lecture d'un fichier v_sim.ii dans le répetoire courant ou dans le répertoire c:\windows.
Les ressources des liaisons (couleurs, taille...) sont gérées par type de liaisons et non plus de façon globale (avec tout de même une valeur par défaut).
Passage à une vue GtkTreeView pour la liste des liaisons (permet la sélection multiple pour appliquer des changements à plusieurs types de liaisons en même temps, permet le tri...).
Gestion de la couleur des liaisons au travers d'une liste déroulante qui permet le stockage des couleurs déjà rencontrées.
Support de la translation des noeuds à l'intérieur de la boîte pour les boîtes périodiques.
Ajout d'une zone pour stocker des informations liées à la méthode de rendu.
Onglet « éléments », support des couleurs déjà rencontrées au travers d'une liste déroulante.
Onglet « éléments », passage à une GtkComboBox pour la sélection des éléments et nettoyage du code en rapport avec la sélection des éléments par nom et non par pointeur.
Onglet « éléments », ajout d'une ressources permettant de masquer ou non tous noeuds d'un même élément.
Onglet « navigateur », ajout d'un filtre des fichiers affichés.
Onglet « coloration extérieure », affichage de la valeur min et de la valeur max associée au fichier chargé.
Onglet « plans », création d'un onglet pour gérer la création, la modification et les opérations sur les plans.
Onglet « configuration », ajout d'un facteur multiplicatif sur les GtkSpinButtons travaillant sur une grandeur physique.
Cette version a pour entry le support complet de la documentation pour l'API des fonctions basiques de V_Sim ; ainsi que la mise à jour du site web : VisuObject, visu_tools, visu_commandLine, visu_basic, visu_elements, visu_data, opengl, visu_rendering, visu_configFile, visu_extension, visu_pairs, visu_dump, visu_pickMesure.
Ce fichier répertorie les changements introduits lors des versions permettant d'aboutir à la version 3.0.
Correction dans le code d'écriture des fichiers tiff et gif sous Windows : les fichiers étaient ouverts en écriture seule (comprendre ascii simple) et la libc échappait tous les caractères 0x0a en rajoutant le caractère 0x0d devant. Il fallait ouvrir ces fichiers avec le flag 'b' pour demander une écriture en binaire (merci aux lecteurs de LinuxFR pour cette explication).
Corrections dans la partie d'initialisation d'OpenGL dépendant de la plateforme pour permettre le fonctionnement en ligne de commande sous Windows.
Correction des bugs 25, 26 et 28.
Ajout des entêtes de licence en tête des fichiers *.c et *.h.
Déplacement du fichier v_sim.par dans $(prefix)/etc/v_sim.
Mise en place d'une documentation automatique de l'API grâce à gtk-doc, 20% environ des fonctions sont documentées.
Internationalisation de toutes les chaînes de V_Sim (sauf les chaînes de débuggage) et traduction d'une petite partie de l'interface en français.
Passage à un système géré par automake/autoconf et conformation aux recommendations GNU pour le contenu des packages.
Modification mineur du logo : la barre verticale qui entoure « SIM » est remplacée par un arc de cercle.
Découpage du fichier opengl.c et isolement des fonctions dépendant du système d'exploitation et du serveur graphique (principalement les appels GLX ou des événements graphiques). Une interface simplifiée de la gestion des événements X est implémentée dans visu_windowInterface.h ainsi qu'une interface nécessaire pour l'initialisation d'OpenGL dans visu_OSInterface.h.
Ajout d'un support GTK pour la fenêtre de rendu.
L'exportation en image se fait maintenant par un changement de contexte OpenGL vers un rendu indirect en mémoire et non plus par l'intermédiaire d'une fenêtre. Ainsi le problème de recouvrement qui nécessitait d'avoir la fenêtre non masquée pour l'exportation est résolu.
Portage sous systèmes Win32 et mise à jour du fichier readme. Le support du backingstore ne fonctionne pas sous Windows. Le dessin du nom des axes est aussi cassé sur cette plateforme.
Correction des bugs 1, 21 et 22.
Ajout d'une fonction de coloration des atomes en fonction de valeurs passées dans un autre fichier.
Ajout d'une fonction expérimentale de rotation de la caméra sur elle-même (modifications dans le fichier de ressources de la clef opengl_theta_phi qui devient opengl_theta_phi_omega).
Ajout d'un format de fichier pour le rendu atomique noté « xyz ». Il n'y a pas de définition de la boîte et le nom des atomes vient avant les trois coordonnées.
Affichage de la licence et des auteurs en police monospace dans la fenêtre « à propos ».
Correction des bugs 7, 8, 9, 11, 12, 14, 15, 16, 17, 18, 19, 20.
Ajout des textes pour les auteurs et le readme dans la fenêtre de dialogue d'information et réorganisation de l'ordre des onglets.
Ajout d'une partie install et uninstall dans le Makefile.
Passage des variables de configuration par l'intermédiaire du Makefile.
Changement des répertoires des fichiers par défaut : la licence, les exemples et autre documentation sont dans $(prefix)/share/doc/v_sim, les fichiers de configurations et les images dans $(prefix)/share/v_sim.
Implémentation complète des liaisons cylindriques et remise de leur choix possible dans l'interface graphique.
Correction d'un manque de rafraîchissement de l'interface des liaisons lorsqu'un nouveau fichier de resources est lu.
Correction des bugs 3, 4 et 5.
Ajout d'icônes spécifiques pour l'ensemble des fenêtres de l'application.
Ajout d'une aide textuelle quand on tape v_sim --help.
Suppression des entrées de développement dans l'interface graphique (méthode de rendu des spins et liaison cylindriques).
Suppression de la gestion de la liste des raccoursis vers les fichiers de resources dans l'onglet de configuration.
Changement de tout les noms de visu_gl_gtk vers v_sim.
v_sim-3.8.0/Documentation/ 0000775 0000000 0000000 00000000000 13701103005 0015436 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/Documentation/Makefile.am 0000664 0000000 0000000 00000000521 13701103005 0017470 0 ustar 00root root 0000000 0000000 v_simlegal_DATA = \
authors \
licence.en.txt \
licence.fr.txt \
readme \
pot2surf_help
man1_MANS = v_sim.1
v_sim.1: $(srcdir)/v_sim.cli.xml $(srcdir)/man.xsl
xsltproc $(srcdir)/man.xsl $(srcdir)/v_sim.cli.xml > v_sim.1
EXTRA_DIST = $(v_simlegal_DATA) $(man1_MANS) man.xsl v_sim.cli.xml
CLEANFILES = v_sim.1
SUBDIRS = reference
v_sim-3.8.0/Documentation/authors 0000664 0000000 0000000 00000001661 13701103005 0017052 0 ustar 00root root 0000000 0000000 *Luc Billard*
Now on retirement
Creator (all versions until 2.2)
*Damien Caliste*
damien.caliste (AT) cea.fr
Developer and maintainer
*Olivier D'Astier*
dastier (AT) iie.cnam.fr
Contributor (spin rendering method, portage of isosurfaces code from an older version)
*Aurlien Lherbier*
aurelien.lherbier (AT) cea.fr
Contributor (non-linear mesh grid for densities, isolines)
*Jrmy Blanc*
Jeremy.Blanc (AT) bvra.etu.upmf-grenoble.fr
Contributor (phonon visualisation)
*Simon Plans*
simon.planes (AT) laposte.net
Contributor (loop selection visualisation)
*Thomas Jourdan*
Thomas.Jourdan (AT) cea.fr
Contributor (torus representation)
*Yoann Ratao*
Ratao.yoann (AT) hotmail.fr
Contributor (scale drawing)
*Tristan Berthelot*
tristan.berthelot (AT) isen.fr
Contributor (GI integration)
*Trung Vu*
trungvp2000 (AT) yahoo.fr
Contributor (adaptive colour map)
v_sim-3.8.0/Documentation/licence.en.txt 0000664 0000000 0000000 00000054311 13701103005 0020206 0 ustar 00root root 0000000 0000000 FREE SOFTWARE LICENSING AGREEMENT CeCILL
========================================
Notice
------
This Agreement is a free software license that is the result of discussions
between its authors in order to ensure compliance with the two main
principles guiding its drafting:
- firstly, its conformity with French law, both as regards the law of
torts and intellectual property law, and the protection that it offers
to authors and the holders of economic rights over software.
- secondly, compliance with the principles for the distribution of free
software: access to source codes, extended user-rights.
The following bodies are the authors of this license CeCILL (Ce : CEA, C :
CNRS, I : INRIA, LL : Logiciel Libre):
Commissariat l'Energie Atomique - CEA, a public scientific, technical and
industrial establishment, having its principal place of business at 31-33
rue de la Fdration, 75752 PARIS cedex 15, France.
Centre National de la Recherche Scientifique - CNRS, a public scientific
and technological establishment, having its principal place of business at
3 rue Michel-Ange 75794 Paris cedex 16, France.
Institut National de Recherche en Informatique et en Automatique - INRIA, a
public scientific and technological establishment, having its principal
place of business at Domaine de Voluceau, Rocquencourt, BP 105, 78153 Le
Chesnay cedex.
PREAMBLE
--------
The purpose of this Free Software Licensing Agreement is to grant users the
right to modify and redistribute the software governed by this license
within the framework of an "open source" distribution model.
The exercising of these rights is conditional upon certain obligations for
users so as to ensure that this status is retained for subsequent
redistribution operations.
As a counterpart to the access to the source code and rights to copy, modify
and redistribute granted by the license, users are provided only with a
limited warranty and the software's author, the holder of the economic
rights, and the successive licensors only have limited liability.
In this respect, it is brought to the user's attention that the risks
associated with loading, using, modifying and/or developing or reproducing
the software by the user given its nature of Free Software, that may
mean that it is complicated to manipulate, and that also therefore means
that it is reserved for developers and experienced professionals having
in-depth computer knowledge. Users are therefore encouraged to load and test
the Software's suitability as regards their requirements in conditions
enabling the security of their systems and/or data to be ensured and, more
generally, to use and operate it in the same conditions of security.
This Agreement may be freely reproduced and published, provided it is
not altered, and that no Articles are either added or removed herefrom.
This Agreement may apply to any or all software for which the holder of the
economic rights decides to submit the operation thereof to its provisions.
Article 1 - DEFINITIONS
------------------------
For the purposes of this Agreement, when the following expressions commence
with a capital letter, they shall have the following meaning:
Agreement: means this Licensing Agreement, and any or all of its subsequent
versions.
Software: means the software in its Object Code and/or Source Code form
and, where applicable, its documentation, "as is" at the time when the
Licensee accepts the Agreement.
Initial Software: means the Software in its Source Code and/or Object Code
form and, where applicable, its documentation, "as is" at the time when it
is distributed for the first time under the terms and conditions of the
Agreement.
Modified Software: means the Software modified by at least one
Contribution.
Source Code: means all the Software's instructions and program lines to
which access is required so as to modify the Software.
Object Code: means the binary files originating from the compilation of the
Source Code.
Holder: means the holder of the economic rights over the Initial
Software.
Licensee(s): mean(s) the Software user(s) having accepted the Agreement.
Contributor: means a Licensee having made at least one Contribution.
Licensor: means the Holder, or any or all other individual or legal entity,
that distributes the Software under the Agreement.
Contributions: mean any or all modifications, corrections, translations,
adaptations and/or new functionalities integrated into the Software by any
or all Contributor, and the Static Modules.
Module: means a set of sources files including their documentation that,
once compiled in executable form, enables supplementary functionalities or
services to be developed in addition to those offered by the Software.
Dynamic Module: means any or all module, created by the Contributor, that
is independent of the Software, so that this module and the Software are in
two different executable forms that are run in separate address spaces,
with one calling the other when they are run.
Static Module: means any or all module, created by the Contributor and
connected to the Software by a static link that makes their object codes
interdependent. This module and the Software to which it is connected, are
combined in a single executable.
Parties: mean both the Licensee and the Licensor.
These expressions may be used both in singular and plural form.
Article 2 - PURPOSE
-------------------
The purpose of the Agreement is to enable the Licensor to grant the
Licensee a free, non-exclusive, transferable and worldwide License for the
Software as set forth in Article 5 hereinafter for the whole term of
protection of the rights over said Software.
Article 3 - ACCEPTANCE
----------------------
3.1. The Licensee shall be deemed as having accepted the terms and
conditions of this Agreement by the occurrence of the first of the
following events:
- (i) loading the Software by any or all means, notably, by downloading
from a remote server, or by loading from a physical medium;
- (ii) the first time the Licensee exercises any of the rights granted
hereunder.
3.2. One copy of the Agreement, containing a notice relating to the
specific nature of the Software, to the limited warranty, and to the
limitation to use by experienced users has been provided to the Licensee
prior to its acceptance as set forth in Article 3.1 hereinabove, and the
Licensee hereby acknowledges that it is aware thereof.
Article 4 - EFFECTIVE DATE AND TERM
-----------------------------------
4.1. EFFECTIVE DATE
The Agreement shall become effective on the date when it is accepted by the
Licensee as set forth in Article 3.1.
4.2. TERM
The Agreement shall remain in force during the whole legal term of
protection of the economic rights over the Software.
Article 5 - SCOPE OF THE RIGHTS GRANTED
---------------------------------------
The Licensor hereby grants to the Licensee, that accepts such, the
following rights as regards the Software for any or all use, and for the
term of the Agreement, on the basis of the terms and conditions set forth
hereinafter.
Otherwise, the Licensor grants to the Licensee free of charge exploitation
rights on the patents he holds on whole or part of the inventions
implemented in the Software.
5.1. RIGHTS OF USE
The Licensee is authorized to use the Software, unrestrictedly, as regards
the fields of application, with it being hereinafter specified that this
relates to:
- permanent or temporary reproduction of all or part of the Software by
any or all means and in any or all form.
- loading, displaying, running, or storing the Software on any or all
medium.
- entitlement to observe, study or test the operation thereof so as to
establish the ideas and principles that form the basis for any or all
constituent elements of said Software. This shall apply when the
Licensee carries out any or all loading, displaying, running,
transmission or storage operation as regards the Software, that it is
entitled to carry out hereunder.
5.2. entitlement to make CONTRIBUTIONS
The right to make Contributions includes the right to translate, adapt,
arrange, or make any or all modification to the Software, and the right to
reproduce the resulting Software.
The Licensee is authorized to make any or all Contribution to the Software
provided that it explicitly mentions its name as the author of said
Contribution and the date of the development thereof.
5.3. DISTRIBUTION AND PUBLICATION RIGHTS
In particular, the right of distribution and publication includes the right
to transmit and communicate the Software to the general public on any or
all medium, and by any or all means, and the right to market, either in
consideration of a fee, or free of charge, a copy or copies of the Software
by means of any or all process.
The Licensee is further authorized to redistribute copies of the modified
or unmodified Software to third parties according to the terms and
conditions set forth hereinafter.
5.3.1. REDISTRIBUTION OF SOFTWARE WITHOUT MODIFICATION
The Licensee is authorized to redistribute true copies of the Software in
Source Code or Object Code form, provided that said redistribution complies
with all the provisions of the Agreement and is accompanied by:
- a copy of the Agreement,
- a notice relating to the limitation of both the Licensor's warranty
and liability as set forth in Articles 8 and 9,
and that, in the event that only the Software's Object Code is
redistributed, the Licensee allows future Licensees unhindered access to
the Software's full Source Code by providing them with the terms and
conditions for access thereto, it being understood that the additional cost
of acquiring the Source Code shall not exceed the cost of transferring the
data.
5.3.2. REDISTRIBUTION OF MODIFIED SOFTWARE
When the Licensee makes a Contribution to the Software, the terms and
conditions for the redistribution of the Modified Software shall then be
subject to all the provisions hereof.
The Licensee is authorized to redistribute the Modified Software, in Source
Code or Object Code form, provided that said redistribution complies with
all the provisions of the Agreement and is accompanied by:
- a copy of the Agreement,
- a notice relating to the limitation of both the Licensor's warranty
and liability as set forth in Articles 8 and 9,
and that, in the event that only the Modified Software's Object Code is
redistributed, the Licensee allows future Licensees unhindered access to
the Modified Software's full Source Code by providing them with the terms
and conditions for access thereto, it being understood that the additional
cost of acquiring the Source Code shall not exceed the cost of transferring
the data.
5.3.3. redistribution OF DYNAMIC MODULES
When the Licensee has developed a Dynamic Module, the terms and conditions
hereof do not apply to said Dynamic Module, that may be distributed under
a separate Licensing Agreement.
5.3.4. COMPATIBILITY WITH THE GPL LICENSE
In the event that the Modified or unmodified Software is included in a code
that is subject to the provisions of the GPL License, the Licensee is
authorized to redistribute the whole under the GPL License.
In the event that the Modified Software includes a code that is subject to
the provisions of the GPL License, the Licensee is authorized to
redistribute the Modified Software under the GPL License.
Article 6 - INTELLECTUAL PROPERTY
----------------------------------
6.1. OVER THE INITIAL SOFTWARE
The Holder owns the economic rights over the Initial Software. Any or all
use of the Initial Software is subject to compliance with the terms and
conditions under which the Holder has elected to distribute its work and no
one shall be entitled to and it shall have sole entitlement to modify the
terms and conditions for the distribution of said Initial Software.
The Holder undertakes to maintain the distribution of the Initial Software
under the conditions of the Agreement, for the duration set forth in
article 4.2..
6.2. OVER THE CONTRIBUTIONS
The intellectual property rights over the Contributions belong to the
holder of the economic rights as designated by effective legislation.
6.3. OVER THE DYNAMIC MODULES
The Licensee having developed a Dynamic Module is the holder of the
intellectual property rights over said Dynamic Module and is free to choose
the agreement that shall govern its distribution.
6.4. JOINT PROVISIONS
6.4.1. The Licensee expressly undertakes:
- not to remove, or modify, in any or all manner, the intellectual
property notices affixed to the Software;
- to reproduce said notices, in an identical manner, in the copies of
the Software.
6.4.2. The Licensee undertakes not to directly or indirectly infringe the
intellectual property rights of the Holder and/or Contributors and to take,
where applicable, vis--vis its staff, any or all measures required to
ensure respect for said intellectual property rights of the Holder and/or
Contributors.
Article 7 - RELATED SERVICES
-----------------------------
7.1. Under no circumstances shall the Agreement oblige the Licensor to
provide technical assistance or maintenance services for the Software.
However, the Licensor is entitled to offer this type of service. The
terms and conditions of such technical assistance, and/or such
maintenance, shall then be set forth in a separate instrument. Only the
Licensor offering said maintenance and/or technical assistance services
shall incur liability therefor.
7.2. Similarly, any or all Licensor shall be entitled to offer to its
Licensees, under its own responsibility, a warranty, that shall only be
binding upon itself, for the redistribution of the Software and/or the
Modified Software, under terms and conditions that it shall decide upon
itself. Said warranty, and the financial terms and conditions of its
application, shall be subject to a separate instrument executed between the
Licensor and the Licensee.
Article 8 - LIABILITY
----------------------
8.1. Subject to the provisions of Article 8.2, should the Licensor fail to
fulfill all or part of its obligations hereunder, the Licensee shall be
entitled to claim compensation for the direct loss suffered as a result of
a fault on the part of the Licensor, subject to providing evidence of it.
8.2. The Licensor's liability is limited to the commitments made under this
Licensing Agreement and shall not be incurred as a result , in particular:
(i) of loss due the Licensee's total or partial failure to fulfill its
obligations, (ii) direct or consequential loss due to the Software's use or
performance that is suffered by the Licensee, when the latter is a
professional using said Software for professional purposes and (iii)
consequential loss due to the Software's use or performance. The Parties
expressly agree that any or all pecuniary or business loss (i.e. loss of
data, loss of profits, operating loss, loss of customers or orders,
opportunity cost, any disturbance to business activities) or any or all
legal proceedings instituted against the Licensee by a third party, shall
constitute consequential loss and shall not provide entitlement to any or
all compensation from the Licensor.
Article 9 - WARRANTY
---------------------
9.1. The Licensee acknowledges that the current situation as regards
scientific and technical know-how at the time when the Software was
distributed did not enable all possible uses to be tested and verified, nor
for the presence of any or all faults to be detected. In this respect, the
Licensee's attention has been drawn to the risks associated with loading,
using, modifying and/or developing and reproducing the Software that are
reserved for experienced users.
The Licensee shall be responsible for verifying, by any or all means, the
product's suitability for its requirements, its due and proper functioning,
and for ensuring that it shall not cause damage to either persons or
property.
9.2. The Licensor hereby represents, in good faith, that it is entitled to
grant all the rights on the Software (including in particular the rights
set forth in Article 5 hereof over the Software).
9.3. The Licensee acknowledges that the Software is supplied "as is" by the
Licensor without any or all other express or tacit warranty, other than
that provided for in Article 9.2 and, in particular, without any or all
warranty as to its market value, its secured, innovative or relevant
nature.
Specifically, the Licensor does not warrant that the Software is free from
any or all error, that it shall operate continuously, that it shall be
compatible with the Licensee's own equipment and its software
configuration, nor that it shall meet the Licensee's requirements.
9.4. The Licensor does not either expressly or tacitly warrant that the
Software does not infringe any or all third party intellectual right
relating to a patent, software or to any or all other property right.
Moreover, the Licensor shall not hold the Licensee harmless against any or
all proceedings for infringement that may be instituted in respect of the
use, modification and redistribution of the Software. Nevertheless, should
such proceedings be instituted against the Licensee, the Licensor shall
provide it with technical and legal assistance for its defense. Such
technical and legal assistance shall be decided upon on a case-by-case
basis between the relevant Licensor and the Licensee pursuant to a
memorandum of understanding. The Licensor disclaims any or all liability as
regards the Licensee's use of the Software's name. No warranty shall be
provided as regards the existence of prior rights over the name of the
Software and as regards the existence of a trademark.
Article 10 - TERMINATION
-------------------------
10.1. In the event of a breach by the Licensee of its obligations
hereunder, the Licensor may automatically terminate this Agreement thirty
(30) days after notice has been sent to the Licensee and has remained
ineffective.
10.2. The Licensee whose Agreement is terminated shall no longer be
authorized to use, modify or distribute the Software. However, any or all
licenses that it may have granted prior to termination of the Agreement
shall remain valid subject to their having been granted in compliance with
the terms and conditions hereof.
Article 11 - MISCELLANEOUS PROVISIONS
--------------------------------------
11.1. EXCUSABLE EVENTS
Neither Party shall be liable for any or all delay, or failure to perform
the Agreement, that may be attributable to an event of force majeure, an
act of God or an outside cause, such as, notably, defective functioning, or
interruptions affecting the electricity or telecommunications networks,
blocking of the network following a virus attack, the intervention of the
government authorities, natural disasters, water damage, earthquakes, fire,
explosions, strikes and labor unrest, war, etc.
11.2. The fact that either Party may fail, on one or several occasions, to
invoke one or several of the provisions hereof, shall under no
circumstances be interpreted as being a waiver by the interested Party of
its entitlement to invoke said provision(s) subsequently.
11.3. The Agreement cancels and replaces any or all previous agreement,
whether written or oral, between the Parties and having the same purpose,
and constitutes the entirety of the agreement between said Parties
concerning said purpose. No supplement or modification to the terms and
conditions hereof shall be effective as regards the Parties unless it is
made in writing and signed by their duly authorized representatives.
11.4. In the event that one or several of the provisions hereof were to
conflict with a current or future applicable act or legislative text, said
act or legislative text shall take precedence, and the Parties shall make
the necessary amendments so as to be in compliance with said act or
legislative text. All the other provisions shall remain effective.
Similarly, the fact that a provision of the Agreement may be null and
void, for any reason whatsoever, shall not cause the Agreement as a whole
to be null and void.
11.5. LANGUAGE
The Agreement is drafted in both French and English. In the event of a
conflict as regards construction, the French version shall be deemed
authentic.
Article 12 - NEW VERSIONS OF THE AGREEMENT
-------------------------------------------
12.1. Any or all person is authorized to duplicate and distribute copies of
this Agreement.
12.2. So as to ensure coherence, the wording of this Agreement is protected
and may only be modified by the authors of the License, that reserve the
right to periodically publish updates or new versions of the Agreement,
each with a separate number. These subsequent versions may address new issues
encountered by Free Software.
12.3. Any or all Software distributed under a given version of the
Agreement may only be subsequently distributed under the same version of
the Agreement, or a subsequent version, subject to the provisions of
article 5.3.4.
Article 13 - GOVERNING LAW AND JURISDICTION
-------------------------------------------
13.1. The Agreement is governed by French law. The Parties agree to
endeavor to settle the disagreements or disputes that may arise during the
performance of the Agreement out-of-court.
13.2. In the absence of an out-of-court settlement within two (2) months as
from their occurrence, and unless emergency proceedings are necessary, the
disagreements or disputes shall be referred to the Paris Courts having
jurisdiction, by the first Party to take action.
Version 1.1 of 10/26/2004
v_sim-3.8.0/Documentation/licence.fr.txt 0000775 0000000 0000000 00000054254 13701103005 0020224 0 ustar 00root root 0000000 0000000 CONTRAT DE LICENCE DE LOGICIEL LIBRE CeCILL
===========================================
Avertissement
-------------
Ce contrat est une licence de logiciel libre issue d'une concertation entre
ses auteurs afin que le respect de deux grands principes prside sa
rdaction :
- d'une part, sa conformit au droit franais, tant au regard du droit de
la responsabilit civile que du droit de la proprit intellectuelle
et de la protection qu'il offre aux auteurs et titulaires des droits
patrimoniaux sur un logiciel.
- d'autre part, le respect des principes de diffusion des logiciels
libres : accs au code source, droits tendus confrs aux
utilisateurs.
Les auteurs de la cette licence CeCILL (Ce : CEA, C : CNRS, I : INRIA, LL :
Logiciel Libre) sont :
Commissariat l'Energie Atomique - CEA, tablissement public de caractre
scientifique technique et industriel, dont le sige est situ 31-33 rue de
la Fdration, 75752 PARIS cedex 15.
Centre National de la Recherche Scientifique - CNRS, tablissement public
caractre scientifique et technologique, dont le sige est situ 3 rue
Michel-Ange 75794 Paris cedex 16.
Institut National de Recherche en Informatique et en Automatique - INRIA,
tablissement public caractre scientifique et technologique, dont le
sige est situ Domaine de Voluceau, Rocquencourt, BP 105, 78153 Le Chesnay
cedex.
PREAMBULE
---------
Ce contrat est une licence de logiciel libre dont l'objectif est de
confrer aux utilisateurs la libert de modification et de redistribution
du logiciel rgi par cette licence dans le cadre d'un modle de diffusion
open source fonde sur le droit franais.
L'exercice de ces liberts est assorti de certains devoirs la charge des
utilisateurs afin de prserver ce statut au cours des redistributions
ultrieures.
L'accessibilit au code source et les droits de copie, de modification et
de redistribution qui en dcoulent ont pour contrepartie de n'offrir aux
utilisateurs qu'une garantie limite et de ne faire peser sur l'auteur du
logiciel, le titulaire des droits patrimoniaux et les concdants successifs
qu'une responsabilit restreinte.
A cet gard l'attention de l'utilisateur est attire sur les risques
associs au chargement, l'utilisation, la modification et/ou au
dveloppement et la reproduction du logiciel par l'utilisateur tant
donn sa spcificit de logiciel libre, qui peut le rendre complexe
manipuler et qui le rserve donc des dveloppeurs et des professionnels
avertis possdant des connaissances informatiques approfondies. Les
utilisateurs sont donc invits charger et tester l'adquation du Logiciel
leurs besoins dans des conditions permettant d'assurer la scurit de
leurs systmes et ou de leurs donnes et, plus gnralement, l'utiliser
et l'exploiter dans les mme conditions de scurit. Ce contrat peut tre
reproduit et diffus librement, sous rserve de le conserver en l'tat,
sans ajout ni suppression de clauses.
Ce contrat est susceptible de s'appliquer tout logiciel dont le titulaire
des droits patrimoniaux dcide de soumettre l'exploitation aux dispositions
qu'il contient.
Article 1er - DEFINITIONS
-------------------------
Dans ce contrat, les termes suivants, lorsqu'ils seront crits avec une
lettre capitale, auront la signification suivante :
Contrat : dsigne le prsent contrat de licence, ses ventuelles versions
postrieures avenants et annexes.
Logiciel : dsigne le logiciel sous sa forme de Code Objet et/ou de Code
Source et le cas chant sa documentation, dans leur tat au moment de
l'acceptation du Contrat par le Licenci.
Logiciel Initial : dsigne le Logiciel sous sa forme de Code Source et de
Code Objet et le cas chant sa documentation, dans leur tat au moment de
leur premire diffusion sous les termes du Contrat.
Logiciel Modifi : dsigne le Logiciel modifi par au moins une
Contribution.
Code Source : dsigne l'ensemble des instructions et des lignes de
programme du Logiciel et auquel l'accs est ncessaire en vue de modifier
le Logiciel.
Code Objet : dsigne les fichiers binaires issus de la compilation du Code
Source.
Titulaire : dsigne le dtenteur des droits patrimoniaux d'auteur sur le
Logiciel Initial.
Licenci(s) : dsigne le ou les utilisateur(s) du Logiciel ayant accept le
Contrat.
Contributeur : dsigne le Licenci auteur d'au moins une Contribution.
Concdant : dsigne le Titulaire ou toute personne physique ou morale
distribuant le Logiciel sous le Contrat.
Contributions : dsigne l'ensemble des modifications, corrections,
traductions, adaptations et/ou nouvelles fonctionnalits intgres dans le
Logiciel par tout Contributeur, ainsi que les Modules Statiques.
Module : dsigne un ensemble de fichiers sources y compris leur
documentation qui, une fois compil sous forme excutable, permet de
raliser des fonctionnalits ou services supplmentaires ceux fournis par
le Logiciel.
Module Dynamique : dsigne tout Module, cr par le Contributeur,
indpendant du Logiciel, tel que ce Module et le Logiciel sont sous forme
de deux excutables indpendants qui s'excutent dans un espace d'adressage
indpendant, l'un appelant l'autre au moment de leur excution.
Module Statique : dsigne tout Module cr par le Contributeur et li au
Logiciel par un lien statique rendant leur code objet dpendant l'un de
l'autre. Ce Module et le Logiciel auquel il est li, sont regroups en un
seul excutable.
Parties : dsigne collectivement le Licenci et le Concdant.
Ces termes s'entendent au singulier comme au pluriel.
Article 2 - OBJET
-----------------
Le Contrat a pour objet la concession par le Concdant au Licenci d'une
Licence non exclusive, transfrable et mondiale du Logiciel telle que
dfinie ci-aprs l'article 5 pour toute la dure de protection des droits
portant sur ce Logiciel.
Article 3 - ACCEPTATION
-----------------------
3.1. L'acceptation par le Licenci des termes du Contrat est rpute
acquise du fait du premier des faits suivants :
- (i) le chargement du Logiciel par tout moyen notamment par
tlchargement partir d'un serveur distant ou par chargement
partir d'un support physique ;
- (ii) le premier exercice par le Licenci de l'un quelconque des droits
concds par le Contrat.
3.2. Un exemplaire du Contrat, contenant notamment un avertissement relatif
aux spcificits du Logiciel, la restriction de garantie et la
limitation un usage par des utilisateurs expriments a t mis
disposition du Licenci pralablement son acceptation telle que dfinie
l'article 3.1 ci dessus et le Licenci reconnat en avoir pris
connaissances.
Article 4 - ENTREE EN VIGUEUR ET DUREE
--------------------------------------
4.1. ENTREE EN VIGUEUR
Le Contrat entre en vigueur la date de son acceptation par le Licenci
telle que dfinie en 3.1.
4.2. DUREE
Le Contrat produira ses effets pendant toute la dure lgale de protection
des droits patrimoniaux portant sur le Logiciel.
Article 5 - ETENDUE DES DROITS CONCEDES
---------------------------------------
Le Concdant concde au Licenci, qui accepte, les droits suivants sur le
Logiciel pour toutes destinations et pour la dure du Contrat dans les
conditions ci-aprs dtailles.
Par ailleurs, le Concdant concde au Licenci titre gracieux les droits
d'exploitation du ou des brevets qu'il dtient sur toute ou partie des
inventions implmentes dans le Logiciel.
5.1. DROITS D'UTILISATION
Le Licenci est autoris utiliser le Logiciel, sans restriction quant aux
domaines d'application, tant ci-aprs prcis que cela comporte :
- la reproduction permanente ou provisoire du Logiciel en tout ou partie
par tout moyen et sous toute forme.
- le chargement, l'affichage, l'excution, ou le stockage du Logiciel
sur tout support.
- la possibilit d'en observer, d'en tudier, ou d'en tester le
fonctionnement afin de dterminer les ides et principes qui sont la
base de n'importe quel lment de ce Logiciel ; et ceci, lorsque le
Licenci effectue toute opration de chargement, d'affichage,
d'excution, de transmission ou de stockage du Logiciel qu'il est en
droit d'effectuer en vertu du Contrat.
5.2. DROIT D'APPORTER DES CONTRIBUTIONS
Le droit d'apporter des Contributions comporte le droit de traduire,
d'adapter, d'arranger ou d'apporter toute autre modification du Logiciel et
le droit de reproduire le Logiciel en rsultant.
Le Licenci est autoris apporter toute Contribution au Logiciel sous
rserve de mentionner, de faon explicite, son nom en tant qu'auteur de
cette Contribution et la date de cration de celle-ci.
5.3. DROITS DE DISTRIBUTION ET DE DIFFUSION
Le droit de distribution et de diffusion comporte notamment le droit de
transmettre et de communiquer le Logiciel au public sur tout support et
par tout moyen ainsi que le droit de mettre sur le march titre onreux
ou gratuit, un ou des exemplaires du Logiciel par tout procd.
Le Licenci est autoris redistribuer des copies du Logiciel, modifi ou
non, des tiers dans les conditions ci-aprs dtailles.
5.3.1. REDISTRIBUTION DU LOGICIEL SANS MODIFICATION
Le Licenci est autoris redistribuer des copies conformes du Logiciel,
sous forme de Code Source ou de Code Objet, condition que cette
redistribution respecte les dispositions du Contrat dans leur totalit et
soit accompagne :
- d'un exemplaire du Contrat,
- d'un avertissement relatif la restriction de garantie et de
responsabilit du Concdant telle que prvue aux articles 8 et 9,
et que, dans le cas o seul le Code Objet du Logiciel est redistribu, le
Licenci permette aux futurs Licencis d'accder facilement au Code Source
complet du Logiciel en indiquant les modalits d'accs, tant entendu que
le cot additionnel d'acquisition du Code Source ne devra pas excder le
simple cot de transfert des donnes.
5.3.2. REDISTRIBUTION DU LOGICIEL MODIFIE
Lorsque le Licenci apporte une Contribution au Logiciel, les conditions de
redistribution du Logiciel Modifi sont alors soumises l'intgralit des
dispositions du Contrat.
Le Licenci est autoris redistribuer le Logiciel Modifi, sous forme de
Code Source ou de Code Objet, condition que cette redistribution respecte
les dispositions du Contrat dans leur totalit et soit accompagne :
- d'un exemplaire du Contrat,
- d'un avertissement relatif la restriction de garantie et de
responsabilit du concdant telle que prvue aux articles 8 et 9,
et que, dans le cas o seul le Code Objet du Logiciel Modifi est
redistribu, le Licenci permette aux futurs Licencis d'accder facilement
au Code Source complet du Logiciel Modifi en indiquant les modalits
d'accs, tant entendu que le cot additionnel d'acquisition du Code Source
ne devra pas excder le simple cot de transfert des donnes.
5.3.3. redistribution des MODULES DYNAMIQUES
Lorsque le Licenci a dvelopp un Module Dynamique les conditions du
Contrat ne s'appliquent pas ce Module Dynamique, qui peut tre distribu
sous un contrat de licence diffrent.
5.3.4. COMPATIBILITE AVEC LA LICENCE GPL
Dans le cas o le Logiciel, Modifi ou non, est intgr un code soumis
aux dispositions de la licence GPL, le Licenci est autoris redistribuer
l'ensemble sous la licence GPL.
Dans le cas o le Logiciel Modifi intgre un code soumis aux dispositions
de la licence GPL, le Licenci est autoris redistribuer le Logiciel
Modifi sous la licence GPL.
Article 6 - PROPRIETE INTELLECTUELLE
------------------------------------
6.1. SUR LE LOGICIEL INITIAL
Le Titulaire est dtenteur des droits patrimoniaux sur le Logiciel Initial.
Toute utilisation du Logiciel Initial est soumise au respect des conditions
dans lesquelles le Titulaire a choisi de diffuser son oeuvre et nul autre
n'a la facult de modifier les conditions de diffusion de ce Logiciel
Initial.
Le Titulaire s'engage maintenir la diffusion du Logiciel initial sous
les conditions du Contrat et ce, pour la dure vise l'article 4.2.
6.2. SUR LES CONTRIBUTIONS
Les droits de proprit intellectuelle sur les Contributions sont attachs
au titulaire de droits patrimoniaux dsigns par la lgislation applicable.
6.3. SUR LES MODULES DYNAMIQUES
Le Licenci ayant dvelopp un Module Dynamique est titulaire des droits de
proprit intellectuelle sur ce Module Dynamique et reste libre du choix du
contrat rgissant sa diffusion.
6.4. DISPOSITIONS COMMUNES
6.4.1. Le Licenci s'engage expressment :
- ne pas supprimer ou modifier de quelque manire que ce soit les
mentions de proprit intellectuelle apposes sur le Logiciel;
- reproduire l'identique lesdites mentions de proprit
intellectuelle sur les copies du Logiciel.
6.4.2. Le Licenci s'engage ne pas porter atteinte, directement ou
indirectement, aux droits de proprit intellectuelle du Titulaire et/ou
des Contributeurs et prendre, le cas chant, l'gard de son personnel
toutes les mesures ncessaires pour assurer le respect des dits droits de
proprit intellectuelle du Titulaire et/ou des Contributeurs.
Article 7 - SERVICES ASSOCIES
-----------------------------
7.1. Le Contrat n'oblige en aucun cas le Concdant la ralisation de
prestations d'assistance technique ou de maintenance du Logiciel.
Cependant le Concdant reste libre de proposer ce type de services. Les
termes et conditions d'une telle assistance technique et/ou d'une telle
maintenance seront alors dtermins dans un acte spar. Ces actes de
maintenance et/ou assistance technique n'engageront que la seule
responsabilit du Concdant qui les propose.
7.2. De mme, tout Concdant est libre de proposer, sous sa seule
responsabilit, ses licencis une garantie, qui n'engagera que lui, lors
de la redistribution du Logiciel et/ou du Logiciel Modifi et ce, dans les
conditions qu'il souhaite. Cette garantie et les modalits financires de
son application feront l'objet d'un acte spar entre le Concdant et le
Licenci.
Article 8 - RESPONSABILITE
--------------------------
8.1. Sous rserve des dispositions de l'article 8.2, si le Concdant
n'excute pas tout ou partie des obligations mises sa charge par le
Contrat, le Licenci a la facult, sous rserve de prouver la faute du
Concdant concern, de solliciter la rparation du prjudice direct qu'il
subit et dont il apportera la preuve.
8.2. La responsabilit du Concdant est limite aux engagements pris en
application du Contrat et ne saurait tre engage
en raison notamment :(i) des dommages dus l'inexcution, totale ou
partielle, de ses obligations par le Licenci, (ii) des dommages directs ou
indirects dcoulant de l'utilisation ou des performances du Logiciel subis
par le Licenci lorsqu'il s'agit d'un professionnel utilisant le Logiciel
des fins professionnelles et (iii) des dommages indirects dcoulant de
l'utilisation ou des performances du Logiciel. Les Parties conviennent
expressment que tout prjudice financier ou commercial (par exemple perte
de donnes, perte de bnfices, perte d'exploitation, perte de clientle ou
de commandes, manque gagner, trouble commercial quelconque) ou toute
action dirige contre le Licenci par un tiers, constitue un dommage
indirect et n'ouvre pas droit rparation par le Concdant.
Article 9 - GARANTIE
--------------------
9.1. Le Licenci reconnat que l'tat actuel des connaissances
scientifiques et techniques au moment de la mise en circulation du Logiciel
ne permet pas d'en tester et d'en vrifier toutes les utilisations ni de
dtecter l'existence d'ventuels dfauts. L'attention du Licenci a t
attire sur ce point sur les risques associs au chargement,
l'utilisation, la modification et/ou au dveloppement et la reproduction
du Logiciel qui sont rservs des utilisateurs avertis.
Il relve de la responsabilit du Licenci de contrler, par tous moyens,
l'adquation du produit ses besoins, son bon fonctionnement et de
s'assurer qu'il ne causera pas de dommages aux personnes et aux biens.
9.2. Le Concdant dclare de bonne foi tre en droit de concder l'ensemble
des droits attachs au Logiciel (comprenant notamment les droits viss
l'article 5).
9.3. Le Licenci reconnat que le Logiciel est fourni en l'tat par le
Concdant sans autre garantie, expresse ou tacite, que celle prvue
l'article 9.2 et notamment sans aucune garantie sur sa valeur commerciale,
son caractre scuris, innovant ou pertinent.
En particulier, le Concdant ne garantit pas que le Logiciel est exempt
d'erreur, qu'il fonctionnera sans interruption, qu'il sera compatible avec
l'quipement du Licenci et sa configuration logicielle ni qu'il remplira
les besoins du Licenci.
9.4. Le Concdant ne garantit pas, de manire expresse ou tacite, que le
Logiciel ne porte pas atteinte un quelconque droit de proprit
intellectuelle d'un tiers portant sur un brevet, un logiciel ou sur tout
autre droit de proprit. Ainsi, le Concdant exclut toute garantie au
profit du Licenci contre les actions en contrefaon qui pourraient tre
diligentes au titre de l'utilisation, de la modification, et de la
redistribution du Logiciel. Nanmoins, si de telles actions sont exerces
contre le Licenci, le Concdant lui apportera son aide technique et
juridique pour sa dfense. Cette aide technique et juridique est dtermine
au cas par cas entre le Concdant concern et le Licenci dans le cadre
d'un protocole d'accord. Le Concdant dgage toute responsabilit quant
l'utilisation de la dnomination du Logiciel par le Licenci. Aucune
garantie n'est apporte quant l'existence de droits antrieurs sur le nom
du Logiciel et sur l'existence d'une marque.
Article 10 - RESILIATION
-------------------------
10.1. En cas de manquement par le Licenci aux obligations mises sa
charge par le Contrat, le Concdant pourra rsilier de plein droit le
Contrat trente (30) jours aprs notification adresse au Licenci et reste
sans effet.
10.2. Le Licenci dont le Contrat est rsili n'est plus autoris
utiliser, modifier ou distribuer le Logiciel. Cependant, toutes les
Licences licences qu'il aura concdes antrieurement la rsiliation du
Contrat resteront valides sous rserve qu'elles aient t effectues en
conformit avec le Contrat.
Article 11 - DISPOSITIONS DIVERSES
----------------------------------
11.1. CAUSE EXTERIEURE
Aucune des Parties ne sera responsable d'un retard ou d'une dfaillance
d'excution du Contrat qui serait d un cas de force majeure, un cas
fortuit ou une cause extrieure, telle que, notamment, le mauvais
fonctionnement ou les interruptions du rseau lectrique ou de
tlcommunication, la paralysie du rseau lie une attaque informatique,
l'intervention des autorits gouvernementales, les catastrophes naturelles,
les dgts des eaux, les tremblements de terre, le feu, les explosions, les
grves et les conflits sociaux, l'tat de guerre.
11.2. Le fait, par l'une ou l'autre des Parties, d'omettre en une ou
plusieurs occasions de se prvaloir d'une ou plusieurs dispositions du
Contrat, ne pourra en aucun cas impliquer renonciation par la Partie
intresse s'en prvaloir ultrieurement.
11.3. Le Contrat annule et remplace toute convention antrieure, crite ou
orale, entre les Parties sur le mme objet et constitue l'accord entier
entre les Parties sur cet objet. Aucune addition ou modification aux termes
du Contrat n'aura d'effet l'gard des Parties moins d'tre faite par
crit et signe par leurs reprsentants dment habilits.
11.4. Dans l'hypothse o une ou plusieurs des dispositions du Contrat
s'avrerait contraire une loi ou un texte applicable, existants ou
futurs, cette loi ou ce texte prvaudrait, et les Parties feraient les
amendements ncessaires pour se conformer cette loi ou ce texte. Toutes
les autres dispositions resteront en vigueur. De mme, la nullit, pour
quelque raison que ce soit, d'une des dispositions du Contrat ne saurait
entraner la nullit de l'ensemble du Contrat.
11.5. LANGUE
Le Contrat est rdig en langue franaise et en langue anglaise. En cas de
divergence d'interprtation, seule la version franaise fait foi.
Article 12 - NOUVELLES VERSIONS DU CONTRAT
------------------------------------------
12.1. Toute personne est autorise copier et distribuer des copies de ce
Contrat.
12.2. Afin d'en prserver la cohrence, le texte du Contrat est protg et
ne peut tre modifi que par les auteurs de la licence, lesquels se
rservent le droit de publier priodiquement des mises jour ou de
nouvelles versions du Contrat, qui possderont chacune un numro distinct.
Ces versions ultrieures seront susceptibles de prendre en compte de
nouvelles problmatiques rencontres par les logiciels libres.
12.3. Tout Logiciel diffus sous une version donne du Contrat ne pourra
faire l'objet d'une diffusion ultrieure que sous la mme version du
Contrat ou une version postrieure, sous rserve des dispositions de
l'article 5.3.4.
Article 13 - LOI APPLICABLE ET COMPETENCE TERRITORIALE
------------------------------------------------------
13.1. Le Contrat est rgi par la loi franaise. Les Parties conviennent de
tenter de rgler l'amiable les diffrends ou litiges qui viendraient se
produire par suite ou l'occasion du Contrat.
13.2. A dfaut d'accord amiable dans un dlai de deux (2) mois compter de
leur survenance et sauf situation relevant d'une procdure d'urgence, les
diffrends ou litiges seront ports par la Partie la plus diligente devant
les Tribunaux comptents de Paris.
Version 1 du 21/06/2004
v_sim-3.8.0/Documentation/man.xsl 0000664 0000000 0000000 00000010070 13701103005 0016737 0 ustar 00root root 0000000 0000000
.\" Hey, EMACS: -*- nroff -*-
.\" First parameter, NAME, should be all caps
.\" Second parameter, SECTION, should be 1-8, maybe w/ subsection
.\" other parameters are allowed: see man(7), man(1)
.TH "V_SIM" "1" "
, "
.\" Please adjust this date whenever revising the manpage.
.\"
.\" Some roff macros, for reference:
.\" .nh disable hyphenation
.\" .hy enable hyphenation
.\" .ad l left justify
.\" .ad b justify to both left and right margins
.\" .nf disable filling
.\" .fi enable filling
.\" .br insert line break
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.\" for manpage-specific macros, see man(7)
.SH NAME
v_sim \- a GTK program for 3D visualisation of atomic systems
.SH SYNOPSIS
.B v_sim
.PP
This manual page documents briefly the
.B v_sim
commands. It is a software to visualise atomic structures with OpenGl rendering.
.SH OPTIONS
.PP
This program follows the usual GNU command line syntax, with long
options starting with two dashes (`-').
.PP
A complete list of options is included below.
.SH FILES
.IR /usr/share/v_sim/v_sim.res
specify all rendering informations from position of the camera to colour of the elements.
.br
.IR /usr/share/v_sim/v_sim.par
specify all interface and non-rendering options such as the positions of the panels.
.br
.IR ~/$XDG_CONFIG_DIR/v_sim
a directory where overloading
.B v_sim.res
and
.B v_sim.par
can be put.
.SH AUTHOR
V_Sim was written by Luc Billard, Damien Caliste, Olivier D'Astier
Aurlien Lherbier, Jrmy Blanc, Simon Plans, Thomas Jourdan and Yoann Ratao.
.PP
This manual page was written by Damien Caliste <damien.caliste@cea.fr>.
.B [
-
--
.I
.B ]
.B [
.I fileToRender
.B ]
.TP
.B \- ,
.B
\-\-
(from v .0)
(Default value: )
v_sim-3.8.0/Documentation/pot2surf_help 0000664 0000000 0000000 00000003665 13701103005 0020167 0 ustar 00root root 0000000 0000000 HOWTO use pot2surf through V_Sim to create a .surf file.
Originnally written by Luc Billard for his program VISUALIZE, pot2surf
allows you to create .surf files from .pot files. Please refer to
V_Sim's website to learn about .pot files specifications.
To use pot2surf through V_Sim, you need to select the "pot2surf" tab under
the "convert" button of the "isosurfaces" module. You must then select
a .pot file from which to build a .surf file and a name for the .surf file to build
(notice that if you first select a .pot file, the other field will be auto
filled by V_Sim but you can always specify the file names you want by
yourself).
Once you've selected your .pot file, pot_min and pot_max fields are
automatically filled by V_Sim. These are the min and max values V_Sim
found in your .pot file. Of course you can't create surfaces which
isovalues aren't in the ]pot_min, pot_max[ range. You can now add
surfaces to build by using the "+" button on the right
column. Surfaces' names are auto-filled but you can change them by
selecting and clicking them. Surfaces' name can't contain space
character, but can contain any other you want. They should always by with the
'surface_' prefix. You can also specify the value of a surface by selecting and
clicking the value field of a surface. You can remove any surface by
clicking the "-" button, or re-orders them all by using the up and down
arrows. The order is important if you want to use the "Play" function
of the "isosurface" tab. Once you've added several surfaces to the
list, you can click the "Build target .surf file" button to have your
.surf file created. If no error message appears, it means the surf
file you specified have been created succesfully. If you have selected
"Autoload", your .surf file should be displayed in V_Sim
(don't forget to check the "Use isosurfaces" button in the main panel
!).
Buttons in the toolbar are used to save/restore settings by
exporting/reading it as a .instruc file.
v_sim-3.8.0/Documentation/readme 0000664 0000000 0000000 00000001713 13701103005 0016620 0 ustar 00root root 0000000 0000000 V_Sim visualizes atomic structures such as crystals, grain boundaries, molecules and so on (either in binary format, or in plain text format).
The rendering is done in pseudo-3D with spheres (atoms) or arrows (spins). The user can interact through many functions to choose the view, set the pairs, draw cutting planes, compute surfaces from scalar fields, duplicate nodes, measure geometry... Moreover V_Sim allows to export the view as images in PNG, JPG or scheme in PDF, SVG and other formats. Some tools are also available to colorize atoms from data values or to animate on screen many position files. The tool is fully scriptable with Python.
A comprehensive manual is available on the web site, see http://inac.cea.fr/L_Sim/V_Sim/user_guide.html.
Compiling and installing V_Sim is detailled at http://inac.cea.fr/L_Sim/V_Sim/install.html and in the INSTALL file of the package (providing dependencies information as well).
1998 - 2020, CEA (France)
v_sim-3.8.0/Documentation/reference/ 0000775 0000000 0000000 00000000000 13701103005 0017374 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/Documentation/reference/Makefile.am 0000664 0000000 0000000 00000007723 13701103005 0021441 0 ustar 00root root 0000000 0000000 ## Process this file with automake to produce Makefile.in
# We require automake 1.6 at least.
AUTOMAKE_OPTIONS = 1.6
# This is a blank Makefile.am for using gtk-doc.
# Copy this to your project's API docs directory and modify the variables to
# suit your project. See the GTK+ Makefiles in gtk+/docs/reference for examples
# of using the various options.
# The name of the module, e.g. 'glib'.
DOC_MODULE=v_sim
# The top-level SGML file. You can change this if you want to.
DOC_MAIN_SGML_FILE=$(DOC_MODULE)-docs.sgml
# The directory containing the source code. Relative to $(srcdir).
# gtk-doc will search all .c & .h files beneath here for inline comments
# documenting the functions and macros.
# e.g. DOC_SOURCE_DIR=../../../gtk
DOC_SOURCE_DIR=$(top_srcdir)/src
# Extra options to pass to gtkdoc-scangobj. Not normally needed.
SCANGOBJ_OPTIONS=
# Extra options to supply to gtkdoc-scan.
# e.g. SCAN_OPTIONS=--deprecated-guards="GTK_DISABLE_DEPRECATED"
SCAN_OPTIONS=--rebuild-types --rebuild-sections --deprecated-guards="V_SIM_DISABLE_DEPRECATED"
# Extra options to supply to gtkdoc-mkdb.
# e.g. MKDB_OPTIONS=--sgml-mode --output-format=xml
MKDB_OPTIONS=--xml-mode --output-format=xml --name-space=visu
# Extra options to supply to gtkdoc-mktmpl
# e.g. MKTMPL_OPTIONS=--only-section-tmpl
MKTMPL_OPTIONS=
# Extra options to supply to gtkdoc-mkhtml
MKHTML_OPTIONS=--path=$(abs_top_builddir)/Documentation/reference
# Extra options to supply to gtkdoc-fixref. Not normally needed.
# e.g. FIXXREF_OPTIONS=--extra-dir=../gdk-pixbuf/html --extra-dir=../gdk/html
FIXXREF_OPTIONS=
# Used for dependencies. The docs will be rebuilt if any of these change.
# e.g. HFILE_GLOB=$(top_srcdir)/gtk/*.h
# e.g. CFILE_GLOB=$(top_srcdir)/gtk/*.c
HFILE_GLOB=$(top_srcdir)/src/*.h $(top_srcdir)/src/*/*.h
CFILE_GLOB=$(top_srcdir)/src/*.c $(top_srcdir)/src/*/*.c
# Extra header to include when scanning, which are not under DOC_SOURCE_DIR
# e.g. EXTRA_HFILES=$(top_srcdir}/contrib/extra.h
EXTRA_HFILES=
# Header files to ignore when scanning. Use base file name, no paths
# e.g. IGNORE_HFILES=gtkdebug.h gtkintl.h
IGNORE_HFILES=support.h interface.h visu_tools.h externalModules.h externalPairsExtensions.h externalGtkPairsExtensions.h externalDumpModules.h externalVisuExtensions.h atoms_yaml.h rings.h dumpToGif.h callbacks.h
# Images to copy into HTML directory.
# e.g. HTML_IMAGES=$(top_srcdir)/gtk/stock-icons/stock_about_24.png
HTML_IMAGES=../../pixmaps/illustration/axesTransform.png
# Extra SGML files that are included by $(DOC_MAIN_SGML_FILE).
# e.g. content_files=running.sgml building.sgml changes-2.0.sgml
content_files=
# SGML files where gtk-doc abbrevations (#GtkWidget) are expanded
# These files must be listed here *and* in content_files
# e.g. expand_content_files=running.sgml
expand_content_files=
# CFLAGS and LDFLAGS for compiling gtkdoc-scangobj with your library.
# Only needed if you are using gtkdoc-scangobj to dynamically query widget
# signals and properties.
# e.g. GTKDOC_CFLAGS=-I$(top_srcdir) -I$(top_builddir) $(GTK_DEBUG_FLAGS)
# e.g. GTKDOC_LIBS=$(top_builddir)/gtk/$(gtktargetlib)
CFLAGS=-Wno-error
AM_CPPFLAGS=-I$(top_srcdir) -I$(top_srcdir)/src @GTKS_CFLAGS@ @GLU_CFLAGS@
GTKDOC_LIBS= \
$(top_builddir)/src/lib@PACKAGE_TARNAME@-3.la \
@GTKS_LIBS@ @GLU_LIBS@ @EXTRA_LDFLAGS@ @EXTRA_LIBS@
# This includes the standard gtk-doc make rules, copied by gtkdocize.
include $(srcdir)/gtk-doc.make
# Other files to distribute
# e.g. EXTRA_DIST += version.xml.in
EXTRA_DIST += version.in
# Files not to distribute
# for --rebuild-types in $(SCAN_OPTIONS), e.g. $(DOC_MODULE).types
# for --rebuild-sections in $(SCAN_OPTIONS) e.g. $(DOC_MODULE)-sections.txt
DISTCLEANFILES = $(DOC_MODULE).types $(DOC_MODULE)-sections.txt
# Comment this out if you want your docs-status tested during 'make check'
if ENABLE_GTK_DOC
TESTS_ENVIRONMENT = \
DOC_MODULE=$(DOC_MODULE) DOC_MAIN_SGML_FILE=$(DOC_MAIN_SGML_FILE) \
SRCDIR=$(abs_srcdir) BUILDDIR=$(abs_builddir)
TESTS = $(GTKDOC_CHECK)
endif
#-include $(top_srcdir)/git.mk
v_sim-3.8.0/Documentation/reference/v_sim-docs.sgml 0000664 0000000 0000000 00000034537 13701103005 0022337 0 ustar 00root root 0000000 0000000
]>
V_Sim API - Reference Manual
for V_Sim
Core
This is the program itself without the interface. Basically V_Sim allows the user to see in a pseudo 3D representation a list of elements known by their positions in space, all contained in a box. And it gives tools to rotate, zoom and retrieve informations on positions, angles and distances. The program is supposed to be modular and the programer can add new functions "easily".
There are three sections. The first section deals with all the main functions to handle with this modularity, with the 3D drawing... The second section gathers all the extensions that have been added to improve V_Sim in the rendering area. The third section deals with the different possibilities that exist for the user to render different kind of elements.
Main capabilities of V_Sim
Main capabilities.
Node related method and properties
Scalar fields and surfaces
Main capabilities.
Methods to read input files
Main purpose of V_Sim is to render some file describing positions and other informations n a graphical way. This is achieved implementing VisuRendering. Currently two methods exist, one draw spheres (or other geometric forms such as cubes) on defined positions. The other is a more specialised version of the former, adding a direction information on each position. This method is called SpinRendering and is usefull to render spin configurations.
Methods to render nodes and pairs
Objects to draw nodes and pairs between nodes.
OpenGL drawing methods
All rendering is done via objects inherited from VisuExtension.
Animating changes
Dealing with pairs
Drawing pairs is done via external modules. For the moment, two modules exist to draw pairs : one draws flat lines between elements (colour and width are user-defined) and the other use cylinders to represents pairs (radius and colour also user-defined).
Methods to export to other formats
Generic tools
There are differents tools that can be shared by every modules in V_Sim, such as file support, list of colors, common shades...
OpenGL tools
These little utilities are dealing with OpenGL. They are not essential to V_Sim but can add some nice features that can be shared between different modules.
Miscellaneous
Other methods, including OS dependancy and rendering window backend.
Gtk interface
Main interface
Interface elements
V_Sim specific widgets
Panel add-ons
Additional information
Object Hierarchy
New symbols in 3.1
New symbols in 3.2
New symbols in 3.3
New symbols in 3.4
New symbols in 3.5
New symbols in 3.6
New symbols in 3.7
New symbols in 3.8
API Index
v_sim-3.8.0/Documentation/reference/version.in 0000664 0000000 0000000 00000000022 13701103005 0021403 0 ustar 00root root 0000000 0000000 @PACKAGE_VERSION@
v_sim-3.8.0/Documentation/v_sim.cli.xml 0000664 0000000 0000000 00000016654 13701103005 0020057 0 ustar 00root root 0000000 0000000
make an image from the fileToRender argument. The format is specified through the extension of the argument or by the -o fileFormatId=id option (get the id of available file formats with -o list).
load the given resources file on startup instead of looking for a valid resources file in the standard locations.
show this little help.
specify the size of the rendering window, the size argument must have the following format: <width>x<height> with positive non null values.
use the given argument as a spin indicator. If this option is used, V_Sim switches automatically to spin rendering whatever method is specified in the parameter file.
policy used to show or not null modulus spins possible values are positives.
always draws atomic rendering on node position in addition to spin rendering.
the argument fileToRender must be called, then the given file of the option is used to colorize the elements.
it specifies the columns to use from the data file for the three colour channels [l;m;n]. Columns are counted from 1. Use -3, -2, -1 and 0 to use the special values, constant 1, coord. x, coord. y, and coord. z, respectively.
this option can be used with the '--colorize' one or the '--build-map' one. It chooses a preset color scheme. The id argument is an integer that corresponds to a defined color shade (ranging from 0).
a file must be loaded. It applies the given translations to the loaded file. The units are those of the file. This is available for periodic file formats only.
a file must be loaded. It applies the given expansion to the loaded file. The values are given in box coordinates. This is available for periodic file formats only.
the argument fileToRender must be called, then the given file of the option is parsed as a list of planes and they are rendered.
the argument fileToRender must be called, then the given file of the option is parsed as a scalar field and loaded.
must be used with the '--scalar-field' option, then the given surfaces are built and rendered. If a name is appended to a value using '#' as a separator, this name is used as the name for the iso-surface (i.e. 0.25#Blue).
the argument fileToRender must be given, then the given file of the option is parsed and surfaces are rendered.
the argument fileToRender must be given, as the '--planes', '--color-preset' and '--scalar-field' options used, then the given plane 'id' is replaced by a coloured map using given scalar field and shade. 'id' ranges from 0. If several ids are given, several maps are built.
select the scaling method to use with gradients (0: linear, 1: log scaled and 2 is zero-centred log scale), default is linear scale.
when positive, val isolines are plotted on the coloured map.
when given, generated iso-lines are colourised [R:G:B] or auto with the values. The specific value 'auto' will produced iso-lines in inversed colours.
if val is not TRUE, the surfaces use their own bounding box.
draw the given image on the background.
this is a generic way to give extended option. to V_Sim. As much as -o can be used. Each one store a key and its value (boolean, integer or float).
used to choose the windowing mode. By default the command panel and the rendering window are separated. In the 'oneWindow' mode they are joined. In the 'renderOnly' mode, the command panel is not used.
this flag is used to choose the id of the loaded file if the format has support for multiple ids in one file (see XYZ format or -posi.d3 ones).
specify an XML file with some value information for V_Sim, like a list of planes, highlighted nodes... It replaces and extend the previous --planes option.
Give the precision in percent to render the coloured map.
Set the minimum and maximum values for the coloured map rendering.
Dump object signals and properties for introspection.
Range to adjust values into for colourisation. col specifiesthe column to apply the range to. Use -2, -1 and 0 for x, yand z directions respectively.
used with a data file (see -c), it specifies the column id to be used to scale the nodes.
v_sim-3.8.0/Makefile.am 0000664 0000000 0000000 00000000554 13701103005 0014665 0 ustar 00root root 0000000 0000000 v_simlegal_DATA = \
ChangeLog.fr \
ChangeLog.en
EXTRA_DIST = $(v_simlegal_DATA) \
autogen.sh \
configure \
bugs \
todo \
intltool-extract.in intltool-merge.in intltool-update.in
ACLOCAL_AMFLAGS = -I m4
DISTCLEANFILES = intltool-extract intltool-merge intltool-update
SUBDIRS = \
src \
lib \
etc \
po \
pixmaps \
examples \
Documentation \
tests
v_sim-3.8.0/NEWS 0000664 0000000 0000000 00000000362 13701103005 0013325 0 ustar 00root root 0000000 0000000 New features in version 3.5
===========================
- Vibrations and phonons representation.
- Multi coloured maps.
- Geometry diff, highlighting moving atoms.
- Physical units.
- Experimental Python module.
- Visual angle measurements.
v_sim-3.8.0/README 0000777 0000000 0000000 00000000000 13701103005 0017471 2Documentation/readme ustar 00root root 0000000 0000000 v_sim-3.8.0/autogen.sh 0000775 0000000 0000000 00000000561 13701103005 0014630 0 ustar 00root root 0000000 0000000 #!/bin/sh
echo "internationalisation"
intltoolize --force --copy
echo "libtoolize"
libtoolize --copy --force
echo "aclocal"
aclocal -I m4
echo "gtkdocize --flavour=no-tmpl"
gtkdocize --docdir Documentation/reference --flavour no-tmpl --copy || exit 1
echo "autoheader"
autoheader
echo "automake"
automake --add-missing --copy --force-missing
echo "autoconf"
autoconf
v_sim-3.8.0/bugs 0000664 0000000 0000000 00000102403 13701103005 0013510 0 ustar 00root root 0000000 0000000
Si aucun fichier n'est charg, le fait de changer dans l'onglet configuration la valeur du facteur multiplicatif fait crasher l'application.
Quand le choix d'un rpertoire est fait en le slectionnant dans la bote de dialogue, et non en double-cliquant dessus, c'est le rpertoire un niveau en dessous qui est stock, mme si c'est le bon rpertoire qui est parcourru.
Le redimensionnement des axes n'est pas ralis lors du chargement d'un fichier avec une gomtrie de bote diffrente (par exemple entre 'diff.ascii' et 'aluminium.d3').
Les axes ne sont pas mis jour au chargement des ressources.
Lors du chargement des ressources, un changement sur l'utilisation des liaisons n'affecte pas la case cocher de l'interface.
Quand les liaisons sont cylindriques, charger des ressources fait crasher V_Sim.
Lors du chargement d'un fichier de ressources, un changement de la taille des atomes n'est pas rpercut l'cran.
Quand plusieurs fichiers sont spcifis sur la ligne de commande, V_Sim passe en mode spin, mme si ces fichiers sont des fichiers de position.
Le rglage des couleurs des axes n'a plus d'effet la vole sur celle qui est effectivement dessine.
Dans l'onglet d'outils de colorisation, les spins boutons pour rgler les valeurs min et max la main n'ont pas assez de dcimales pour tre pratiques.
Quand on choisit une couleur dans l'onglet lment pour un type d'atome, cette couleur ne reste pas quand on choisit un autre atome et qu'on revient au premier.
Quand on clique sur une liaison, la taille du cylindre dans le spin bouton ne change pas pour se mettre la bonne valeur.
Avec le rechargement automatique d'un fichier, si celui-ci contient de nouveaux atomes, la liste des lments dans l'onglet adquat n'est pas toujours mise jour.
Quand un nouveau fichier est charg, d'un rpertoire diffrent du premier, le navigateur ne change pas son rpertoire courant.
Si aucun fichier n'est charg, le fait d'ouvrir un fichier de surface fait crasher le programme.
Mme si la case use planes n'est pas coche, le chargement d'un nouveau fichier fait appliquer le masquage par les plans.
Dans la fentre d'outils des liaisons, le cadre de texte est inexact.
Dans le navigateur, alors qu'aucun fichier n'est rendu, pour les mthodes ncessitant plusieurs fichiers d'entre, le message d'erreur n'est pas correct quand on essaye de rendre un fichier.
Quand on choisit la mthode de rendu 'None', des Warnings apparaissent cause de l'onglet 'navigateur'.
Lorsque des plans sont dessins et qu'ils masquent une partie de la bote, quand un nouveau fichier est charg, le masquage ne fonctionne pas.
Lorsqu'un lment est masqu et qu'on applique des translations priodique sur la bote, le fait d'afficher nouveau lment ne le fait pas rapparatre, il faut modifier un paramtre de translation pour que a soit pris en compte.
Au dmarrage de V_sim, le message WARNING! 'visuData_createAllElements' has been called with a null 'data' argument. apparat sans raison.
l'ouverture d'un nouveau fichier, le dessin des liaisons ne tient pas compte des translations existantes.
On peut fermer la fentre pick/observe sans pour autant revenir la fentre principale, V_Sim fini ensuite par mettre une erreur de segmentation.
La liste d'onglets de la fentre propos n'est pas dans les tons verts comme le reste des lments des fentres annexes. De plus les boutons cocher dans la bote de dialogue d'ouverture d'un fichier en mode spin ne sont pas mauves.
La fentre d'dition des proprits des surfaces partir du bouton Edit selected surface fait 1071 points de large.
Lorsque Use isosurfaces n'est pas coch, chaque changement, la vue est tout de mme redessine.
Les widgets permettant le rglage des paramtres spcifiques une mthode de rendu des liaisons disparat parfois.
Un changement sur les spins boutons dans l'onglet de configuration alors qu'aucun fichier n'est charg entraine une erreur de segmentation.
Il faudrait pouvoir compiler V_Sim sans certaines parties (en particulier certains onglets et proprits lies).
Dans la fentre d'exportation en image, le fait de drouler la combobox de l'emplacement juste avant la destruction de la fentre la fin de l'enregistrement fait planter GTK. Il faudrait rendre tout le widget insensible pendant l'enregistrement, sauf la barre de progession et le bouton annuler .
Lorsqu'un nouveau fichier est charg, les translations si elles sont actives, ne sont pas appliques.
Lorsqu'aucun fichier n'est affich, et que l'option Automatic refresh est coch, le programme cherche charger un fichier n'existant pas et sort des warnings la pelle.
Il faudrait un bouton permettant d'amener la vue dans une position normale au plan slectionn.
Il pourrait y avoir une fonction qui permet de marquer d'une faon ou d'une autre les atomes de la bote (en chageant leur couleur par exemple).
Lors d'une session pick , si les translations sont actives, les distances et les angles affiches ne sont pas bons.
Lorsque les translations sont actives, le masquage par les plans ne fonctionne pas.
Un plan avec une couleur transparente n'est pas transparent si l'antialiasing n'est pas activ.
Quand un fichier est charg, la liste droulante de l'onglet des lments change pour son premier choix. C'est droutant quand on a par exemple le rechargement automatique d'un fichier qui marche : chaque fois que le fichier est modifi, la liste revient au dbut.
Lorsqu'un fichier est charge avec la ligne de commande, le chemin connu de V_Sim (celui o sont ouvert les bote de dialogue de fichiers) peut contenir des ./ et des ../, ce qui fait parfois planter le slecteur de fichier.
Le choix des fichiers cochs ou non dans le navigateur de fichiers est impossible quand un filtre est prsent (a slectionne/dslectionne n'importe quoi).
Le refresh automatique ne fonctionne plus.
Il faudrait rajouter un champ filtre o l'utilisateur pourrait spcifier un motif pour la liste des fichiers afficher.
Le choix d'une nouvelle couleur pour les liaisons donne la possibilit de choisir le niveau alpha, alors qu'il n'est pas utile. De mme, les couleurs avec alpha apparassent avec un aperu montrant la composante alpha dans les menus n'ayant pas de composante alpha.
Il serait souhaitable de pouvoir rgler la gamme de variation des rayons atomiques ainsi que les longueurs accessibles pour les liaisons. En effet pour une bote dont la taille caractristique est en 1e-5, les bornes par dfauts sont inadaptes par exemple.
Lorsqu'on utilise le navigateur alors que le panneau de liaisons est affich, aprs un ou deux chagement de fichiers on obtient un crash et parfois des erreurs lors d'appels la fonction free .
Dans le panneau data color , il n'y a pas de conversion de la locale du systme de fichier vers l'UTF-8 pour l'affichage du nom du fichier dans la barre d'tat.
Les valeurs des paramtres des liaisons ne sont pas mis jour lorsque des ressources sont recharges. La partie spcifique dans la fentre des liaisons, n'est pas remise jour non plus.
Quand la valeur de la perspective est trs lev, la zone de variation du brouillard semble contracte par rapport une valeur plus classique de la perspective.
Quand on charge un fichier de ressources posteriori, les atomes du fichier visualis disparaissent et on ne peut plus les afficher mme en changeant leur rayon, il faut recharger le fichier.
Aprs une exportation en image, le nom des axes disparat (pas toujours du premier coup). Il faut recharger d'autres fichiers pour faire apparatre ce bug.
Tout est dans le titre.
Sous Windows uniquement, le nom des axes ne s'affiche pas, ni l'cran, ni l'exportation.
Il n'y a pas d'ascenseur horizontal dans la fentre sur les liaisons ce qui rend le bouton de couleur difficilement cliquable quand les noms des espces sont plutt grands.
Lors d'une session observe, le clic droit ne permet plus de passer une session pick : il ne se passe plus rien.
Lors de l'initialisation de la fentre X et du processus OpenGL, les messages d'erreur d'initialisation indiquent une erreur note INTERNAL ERROR , ce qui est incorrect. Il serait plus adapt de mettre un message sur l'incompatibilit du serveur X et de V_Sim en dtaillant que l'extension GLX n'est pas active par exemple.
Idem.
Dans le navigateur de fichier la bulle d'aide de la liste des fichiers a une faute d'orthographe sur le mot selected.
Il existe encore une chane visu_gl_gtk dans la bulle d'aide de la fentre enregistrer pour la case cocher du fichier de paramtre.
Lorsque quelques fichiers seulement sont slectionns dans le navigateur et qu'on clique sur le bouton exporter en image tous les fichiers slectionns , le systme exporte bien l'ensemble des fichiers slectionns mais il les exporte autant de fois qu'il y a de fichier en tout dans la liste.
Si on baisse le rayon avec le bouton spin en laissant appuy la souris, quand on arrive zro le programme affiche un warning comme quoi on a essay de mettre une valeur ngative.
Le nombre de dcimales (2) pour spcifier les distances min et max des paires traces me parat trop petit pour distinguer les variations de longueurs dans Si avec 1 Ge...
Il serait pratique que la case cocher pour tracer ou non les paires existe aussi sur le panneau de contrle du trac des dtes paires.
Les chanes de caractres passes aux fentres d'alerte ne sont pas UTF8 cause des noms de fichiers.
Avec la mise jour automatique, si on ramne un fichier zro atome, v_sim sort sur un chec d'allocation.
Mettre des raccoursis claviers sur l'ensembles des options cocher et faire qu'elles soient accessibles mme sur la fentre de rendu.
Pouvoir dtecter automatiquement si les fichiers d3 sont en little ou en big endian.
Si on dmarre V_Sim avec l'option rechargement automatique, la case dans le panel de configuration est bien coch mais le chargement automatique ne se fait pas, il faut dcocher et recocher pour que a fonctionne.
On ne peut pas spcifier en ligne de commande la taille de la fentre de rendu.
Lors d'une observation, il serait souhaitable de pouvoir faire tourner la bote aussi selon des directions propres l'cran et non seulement propres la bote.
Mettre une explication permettant de comprendre qu'il faut double cliquer sur un nom de fichier dans le navigateur pour le faire afficher.
Le fait d'utiliser les valeurs HSV comme coefficients pour chaque couleur de liaison dfinie par l'utilisateur n'est pas claire et devrait tre remplac par les valeurs HSV seules.
L'option --export n'est pas reconnue.
Des carrs en vido inverse (comme ceux permettant de reprer les rfrences) apparaissent dans une session pick quand la vue change suite une action extrieure comme le rechargement automatique du fichier par exemple.
Cliquer sur le bouton rafrachir alors qu'on vient de quitter une session pick positionne les atomes n'importe o.
v_sim-3.8.0/configure.ac 0000664 0000000 0000000 00000050734 13701103005 0015124 0 ustar 00root root 0000000 0000000 dnl Process this file with autoconf to produce a configure script.
dnl Every `configure' script must call `AC_INIT'
dnl $package is the name of the program
dnl $version is its number
dnl $bugreport is an email
dnl $tarname is used to call the directories, ... related to the program
AC_INIT([V_Sim], [3.8.0], [damien D caliste AT cea D fr], [v_sim])
dnl Versioning
V_SIM_MAJOR_VERSION=$(echo $PACKAGE_VERSION | cut -d'.' -f1)
V_SIM_MINOR_VERSION=$(echo $PACKAGE_VERSION | cut -d'.' -f2)
V_SIM_MICRO_VERSION=$(echo $PACKAGE_VERSION | cut -d'.' -f3)
AC_SUBST(V_SIM_MAJOR_VERSION)
AC_SUBST(V_SIM_MINOR_VERSION)
AC_SUBST(V_SIM_MICRO_VERSION)
dnl Some variables
lib_v_sim_version=$V_SIM_MINOR_VERSION":0"
AC_SUBST(lib_v_sim_version)
need_cpp_compiler="no"
dnl Save this value here, since automake will set cflags later
cflags_set=${CFLAGS}
cxxflags_set=${CXXFLAGS}
dnl Initialize automake with same $package and $version
AM_INIT_AUTOMAKE([subdir-objects])
dnl Use a config.h file to store macro definitions
AM_CONFIG_HEADER(config.h)
AC_CONFIG_MACRO_DIR([m4])
dnl Outputing some informations
date="2020-07-07"
AC_MSG_NOTICE([Compiling $PACKAGE_NAME])
AC_MSG_NOTICE([$PACKAGE_TARNAME $PACKAGE_VERSION $date])
dnl Set the default prefix
AC_PREFIX_DEFAULT([/usr/local])
AC_MSG_CHECKING([for instalation directory])
AC_MSG_RESULT([$prefix])
dnl Starting of consistency checks
dnl ------------------------------
dnl cherche un compilateur C
dnl set the CC variable
AC_PROG_CC
dnl set the CXX variable
AC_PROG_CXX
dnl set the FC variable
AC_PROG_F77
AC_PROG_FC
dnl If GCC is used, then we define the flag not to tag unused parameters.
if test "$GCC" = "yes" ; then
AC_DEFINE([_U_], [__attribute((unused))], [Tag this parameter as unused.])
fi
dnl Using libtool to handle libraries
AC_CHECK_TOOL(LIBTOOL, libtool, :)
if test "$libtool" = ":" ; then
AC_MSG_ERROR(["No 'libtool' program found."])
fi
AC_LIBTOOL_WIN32_DLL
AC_PROG_LIBTOOL
dnl check for platform
AC_MSG_CHECKING([for target architecture])
case x"$target" in
xNONE | x)
target_or_host="$host" ;;
*)
target_or_host="$target" ;;
esac
AC_MSG_RESULT(['$target_or_host'])
AC_MSG_CHECKING([for platform])
define_win32=0
define_X11=1
case "$target_or_host" in
i686-w64-mingw32)
platform=win32
define_win32=1
define_X11=0
EXEEXT=.exe
FONT_NORMAL="Sans"
FONT_BOLD="Sans bold"
EXTRA_LDFLAGS="-no-undefined"
EXTRA_CFLAGS="-mms-bitfields"
EXTRA_LIBS="-lintl"
;;
*-mingw* | *-*-cygwin*)
platform=win32
define_win32=1
define_X11=0
EXEEXT=.exe
FONT_NORMAL="Sans"
FONT_BOLD="Sans bold"
EXTRA_LDFLAGS="-no-undefined"
EXTRA_CFLAGS="-mms-bitfields -mno-cygwin"
EXTRA_LIBS="-lintl"
;;
*-apple-darwin*)
platform=Apple
define_X11=1
define_win32=0
EXEEXT=
FONT_NORMAL="Nimbus normal"
FONT_BOLD="Nimbus bold"
EXTRA_LDFLAGS=
EXTRA_LIBS="-dylib_file /System/Library/Frameworks/OpenGL.framework/Versions/A/Libraries/libGL.dylib:/System/Library/Frameworks/OpenGL.framework/Versions/A/Libraries/libGL.dylib"
EXTRA_CFLAGS=
;;
*)
platform=X11
define_X11=1
define_win32=0
EXEEXT=
FONT_NORMAL="Nimbus normal"
FONT_BOLD="Nimbus bold"
EXTRA_LDFLAGS=
EXTRA_CFLAGS=
;;
esac
AC_MSG_RESULT([$platform])
AC_SUBST(FONT_NORMAL)
AC_SUBST(FONT_BOLD)
AC_SUBST(EXTRA_LDFLAGS)
AC_SUBST(EXTRA_CFLAGS)
AC_SUBST(EXTRA_LIBS)
AC_SUBST(EXEEXT)
AM_CONDITIONAL(PLATFORM_X11, test "$define_X11" = "1")
AM_CONDITIONAL(PLATFORM_WIN32, test "$define_win32" = "1")
AM_CONDITIONAL(BUILD_STATIC_BINARY, test "$define_X11" = "1")
AM_CONDITIONAL(BUILD_SHARED_BINARY, test "$define_win32" = "1")
dnl Check the GL header and lib.
if test x"$platform" = x"Apple" ; then
LIBS_SVG="$LIBS"
LIBS="$EXTRA_LIBS $LIBS"
fi
AX_CHECK_GL()
if test x"$no_gl" = x"yes" ; then
AC_MSG_ERROR(["No GL implementation (header or library issues)."])
fi
dnl Check the GLU header and lib.
AX_CHECK_GLU()
if test x"$no_glu" = x"yes" ; then
AC_MSG_ERROR(["No GLU implementation (header or library issues)."])
fi
if test x"$platform" = x"Apple" ; then
LIBS="$LIBS_SVG"
fi
dnl Look for FTGL
PKG_CHECK_MODULES(FTGL, ftgl, [have_ftgl=yes], [have_ftgl=no])
if test x"$have_ftgl" = x"yes" ; then
AC_DEFINE([HAVE_FTGL], [], [If set, we can call FTGL.h])
fi
dnl Check the GLX header on Unix platform.
if test x"$platform" != x"win32" ; then
ac_save_CPPFLAGS="${CPPFLAGS}"
CPPFLAGS="${GL_CFLAGS} ${CPPFLAGS}"
AC_CHECK_HEADER([GL/glx.h], [glxh="yes"], [glxh="no"])
CPPFLAGS="${ac_save_CPPFLAGS}"
if test "$glxh" = "no" ; then
AC_MSG_ERROR(["No 'GL/glx.h' header file."])
fi
dnl Test the Pbuffer availability.
LIBS_SVG="$LIBS"
LIBS="$LIBS $GLU_LIBS"
AC_CHECK_FUNCS([glXChooseFBConfig glXGetVisualFromFBConfig glXCreatePbuffer],
[], [ac_have_pbuffer=no])
LIBS="$LIBS_SVG"
if test x"$ac_have_pbuffer" != x"no" ; then
AC_DEFINE([HAVE_PBUFFER], [1], ["Will use Pbuffer from GLX 1.3 for pixmap rendering."])
fi
fi
dnl Add the languages which your application supports here.
AC_PROG_INTLTOOL([0.35.0])
GETTEXT_PACKAGE=$PACKAGE_TARNAME
AC_SUBST(GETTEXT_PACKAGE)
AC_DEFINE_UNQUOTED(GETTEXT_PACKAGE,"$GETTEXT_PACKAGE", [Gettext package.])
AM_GLIB_GNU_GETTEXT
dnl checking for glib and gtk
if test x"$platform" = x"win32" ; then
if test -z "$PKG_CONFIG_PATH" ; then
export PKG_CONFIG_PATH=/usr/i686-w64-mingw32/lib/pkgconfig/
fi
fi
PKG_CHECK_MODULES(GLIB, glib-2.0 >= 2.2.0 gmodule-2.0 gobject-2.0 gthread-2.0)
PKG_CHECK_MODULES(CAIRO, cairo, [have_cairo=yes], [have_cairo=no])
if test x"$have_cairo" = x"yes" ; then
AC_DEFINE([HAVE_CAIRO], [], [If set, we can call cairo.h])
fi
AC_ARG_WITH(gtk2, AS_HELP_STRING([--with-gtk2], [use Gtk2 instead of Gtk3.]), [ac_required_gtk="gtk+-2.0 >= 2.4.0"], [ac_required_gtk="gtk+-3.0 >= 3.0.2"])
opengl="built-in"
dnl Look for gtkglext support and create the GTKS_CFLAGS and GTKS_LIBS variables.
AC_ARG_WITH(gtkglext, AS_HELP_STRING([--with-gtkglext], [use GtkGlExt as rendering surface for OpenGl.]), [WITH_GTK_GL_EXT=$withval], [WITH_GTK_GL_EXT=""])
if test -n "$WITH_GTK_GL_EXT" -a "$WITH_GTK_GL_EXT" != "no" ; then
PKG_CHECK_MODULES(GTKS, gtkglext-1.0 >= 1.0.0 glib-2.0 >= 2.2.0 ${ac_required_gtk} gmodule-2.0 gobject-2.0 gthread-2.0)
opengl="GtkGlExt"
AC_DEFINE([HAVE_GTKGLEXT], [], [If set, we can call gtkgl.h])
fi
AM_CONDITIONAL(OPENGL_BUILTIN_WIN32, test "$define_win32" = "1")
AM_CONDITIONAL(OPENGL_BUILTIN_X11, test "$define_X11" = "1" -a "$opengl" = "built-in")
AM_CONDITIONAL(OPENGL_GTKGLEXT, test "$define_X11" = "1" -a "$opengl" = "GtkGlExt")
if test "$opengl" != "GtkGlExt" ; then
PKG_CHECK_MODULES(GTKS, glib-2.0 >= 2.2.0 ${ac_required_gtk} gmodule-2.0 gobject-2.0 gthread-2.0)
dnl Add -lX11 if missing.
if test "$define_X11" = "1" ; then
lx="False"
for fl in $GLU_LIBS ; do
if test x"$fl" = x"-lX11" ; then
lx="True"
fi
done
if test x"$lx" = x"False" ; then
GLU_LIBS=$GLU_LIBS" -lX11"
fi
fi
fi
dnl C-level YAML support.
AX_YAML()
if test x"$ax_have_yaml" != x"yes" ; then
AC_MSG_WARN([libyaml is not available.])
else
AC_DEFINE([HAVE_YAML], [], [If set, we can call yaml.h])
fi
dnl Python bindings
AC_ARG_ENABLE(python-module, AS_HELP_STRING([--enable-python-module], [create a Python module.]), [enable_python=$enableval], [enable_python="no"])
if test -n "$enable_python" -a "$enable_python" != "no" ; then
AM_PATH_PYTHON(2.3.5)
AM_CHECK_PYTHON_HEADERS(,[AC_MSG_ERROR(could not find Python headers)])
py_prefix=`$PYTHON -c "import sys; print sys.prefix"`
PYTHON_INCLUDES="-I${py_prefix}/include/python${PYTHON_VERSION}"
PKG_CHECK_MODULES(PYGTK, pygobject-2.0 pygtk-2.0, [have_pygtk=yes], [have_pygtk=no])
if test x"$have_pygtk" = x"yes" ; then
AC_DEFINE([HAVE_PYGTK], [], [If set, we can call pygtk.h])
else
AC_MSG_WARN([header files for pygtk not installed.])
enable_python="no"
fi
fi
AM_CONDITIONAL(PYTHON_MODULE, test x"$enable_python" = x"yes")
dnl Customization of V_Sim
AC_MSG_CHECKING([for debug message])
with_debug_messages=no
define_debug=0
AC_ARG_ENABLE(debug-messages, AS_HELP_STRING([--enable-debug-messages], [compile V_Sim with all the debug strings, it is very verbose (default=no).]), with_debug_messages=$enableval, with_debug_messages=no)
AC_MSG_RESULT([$with_debug_messages])
if test "$with_debug_messages" = "yes" ; then
define_debug=1
AC_MSG_WARN([--enable-debug-messages... are you sure, this is very verbose?])
fi
dnl Building the doc
GTK_DOC_CHECK([1.3])
dnl Test for plug-ins compilation
dnl -----------------------------
dnl Nanoquanta netcdf format
AC_MSG_CHECKING([for ETSF file format support])
AC_ARG_WITH(etsf_file_format, AS_HELP_STRING([--with-etsf-file-format], [compile plug-in support for files that follow the ETSF specifications for structural positions and densities (default=no).]), [have_etsf=yes], [have_etsf=no])
AC_ARG_WITH(nanoquanta, AS_HELP_STRING([--with-nanoquanta], [deprecated, use --with-etsf-file-format instead (default=no).]), [have_nanoquanta=$withval], [have_nanoquanta=no])
if test x"$have_nanoquanta" = x"yes" ; then
have_etsf="yes"
fi
AC_MSG_RESULT([$have_etsf])
if test x"$have_nanoquanta" = x"yes" ; then
AC_MSG_WARN(["--with-nanoquanta is deprecated, use --with-etsf-file-format instead."])
fi
if test "$have_etsf" = "yes" ; then
AC_CHECK_NETCDF([netcdf="yes"], [netcdf="no"], [3])
if test "$netcdf" = "yes" ; then
have_etsf="yes"
else
AC_MSG_WARN(["No 'netcdf.h' header file, libetsf.so will not be built."])
have_etsf="no"
fi
fi
AM_CONDITIONAL(HAVE_ETSF, test x"$have_etsf" = x"yes")
dnl OpenBabel wrapper
AC_MSG_CHECKING([for OpenBabel support])
AC_ARG_WITH(openbabel, AS_HELP_STRING([--with-openbabel], [compile plug-in support for a wrapper around the OpenBabel library (default=no).]), [have_openbabel=$withval], [have_openbabel=no])
AC_MSG_RESULT([$have_openbabel])
if test "$have_openbabel" = "yes" ; then
PKG_CHECK_MODULES([OPENBABEL], [openbabel-3 >= 3.0.0], [ob=yes], [ob=no])
if test "$ob" = "yes" ; then
have_openbabel="yes"
need_cpp_compiler="yes"
else
AC_MSG_WARN(["No OpenBabel lib/header file found, libobloader.so will not be built."])
AC_MSG_WARN(["Maybe OpenBabel is not installed or version is to old (>=3.0 required)."])
have_openbabel="no"
fi
fi
AM_CONDITIONAL(HAVE_OPENBABEL, test x"$have_openbabel" = x"yes")
dnl XCrysDen file format
have_xsf="no"
AC_ARG_WITH(xsf, AS_HELP_STRING([--with-xsf], [compile plug-in support for files that follow the XCrysDen format for structural positions and densities (default=no).]), [have_xsf=$withval], [have_xsf=no])
AC_MSG_CHECKING([for XCrysDen file support])
AC_MSG_RESULT([$have_xsf])
AM_CONDITIONAL(HAVE_XSF, test x"$have_xsf" = x"yes")
dnl Cube file format
have_cube="yes"
AC_ARG_WITH(cube, AS_HELP_STRING([--without-cube], [compile plug-in support for Cube files (densities and structures) (default=yes).]), [have_cube=$withval], [have_cube=no])
AC_MSG_CHECKING([for Cube file support])
AC_MSG_RESULT([$have_cube])
AM_CONDITIONAL(HAVE_CUBE, test x"$have_cube" = x"yes")
dnl ABINIT input file
ac_abinit="no"
AC_CHECK_ABINIT()
if test x"$ac_abinit_parser" = x"yes" ; then
AC_DEFINE_UNQUOTED(AB_LIBRARY_VERSION, $AB_LIBRARY_VERSION, [ABINIT library version number.])
AC_DEFINE_UNQUOTED(HAVE_ABINIT_PARSER,
"$ac_abinit_parser",
[Compile the ABINIT parser part for static linking.])
fi
AM_CONDITIONAL(HAVE_ABINIT_PARSER, test x"$ac_abinit_parser" = x"yes")
AC_SUBST(AB_CPPFLAGS)
AC_SUBST(AB_LIBS)
AM_CONDITIONAL(HAVE_ABINIT, test x"$ac_abinit" = x"yes")
dnl libmsym point group symmetry library
AC_CHECK_MSYM()
AC_SUBST(MSYM_CPPFLAGS)
AC_SUBST(MSYM_LIBS)
AM_CONDITIONAL(BUILTIN_MSYM, test x"$ac_msym" = x"builtin")
AM_CONDITIONAL(HAVE_MSYM, test x"$ac_msym" = x"yes" -o x"$ac_msym" = x"builtin")
dnl Archive input file support
ac_archives="yes"
AC_ARG_WITH([archives],
AS_HELP_STRING([--without-archives], [add support of compression for input files (default=yes).]),
[ac_archives=$withval], [ac_archives=yes])
if test x"$ac_archives" = x"yes" ; then
PKG_CHECK_MODULES([LIB_ARCHIVE],
[libarchive >= 2.8],
[ac_archives=yes],
[ac_archives=no])
if test x"$ac_archives" = x"yes" ; then
AC_DEFINE([HAVE_LIB_ARCHIVE], [1], [libarchive is linkable.])
else
AC_MSG_WARN([libarchive is not available])
fi
fi
AM_CONDITIONAL(HAVE_LIB_ARCHIVE, test x"$ac_archives" = x"yes")
AC_SUBST(LIB_ARCHIVE_CFLAGS)
AC_SUBST(LIB_ARCHIVE_LIBS)
dnl CrystalFp library support
ac_crystalfp="no"
AC_ARG_WITH([crystal-fp],
AS_HELP_STRING([--with-crystal-fp], [add support crystal fingerprint calculation.]),
[ac_crystalfp=$withval], [ac_crystalfp=no])
if test x"$ac_crystalfp" != x"no" ; then
CRYSTALFP_CXXFLAGS="-I$ac_crystalfp"
CRYSTALFP_LIBS="-L$ac_crystalfp -lCrystalFp"
ac_crystalfp="yes"
fi
AM_CONDITIONAL(HAVE_CRYSTALFP, test x"$ac_crystalfp" = x"yes")
AC_SUBST(CRYSTALFP_CXXFLAGS)
AC_SUBST(CRYSTALFP_LIBS)
dnl BigDFT support
ac_bigdft="no"
AX_CHECK_BIGDFT()
AC_SUBST(BIGDFT_CPPFLAGS)
AC_SUBST(BIGDFT_LIBS)
AM_CONDITIONAL(HAVE_BIGDFT, test x"$ac_bigdft" = x"yes")
dnl Add Introspection capabilities
GOBJECT_INTROSPECTION_REQUIRED=0.9.0
AC_SUBST(GOBJECT_INTROSPECTION_REQUIRED)
PYGOBJECT_REQUIRED=2.21.0
AC_SUBST(PYGOBJECT_REQUIRED)
AC_ARG_ENABLE([introspection],
AS_HELP_STRING([--disable-introspection], [disable GObject introspection]),
[], [enable_introspection=yes])
if test "x$enable_introspection" != "xno" ; then
dnl if test "x$ac_required_gtk" != "xgtk+-3.0 >= 2.90.2" ; then
dnl AC_MSG_ERROR(["GTK+ 3.0 is required for introspection."])
dnl fi
PKG_CHECK_MODULES([GOBJECT_INTROSPECTION],
[gobject-introspection-1.0 >= $GOBJECT_INTROSPECTION_REQUIRED],
[enable_introspection=yes],
[enable_introspection=no])
PKG_CHECK_MODULES([PYGOBJECT],
[pygobject-3.0 >= $PYGOBJECT_REQUIRED],
[],
[enable_introspection=no])
fi
if test "x$enable_introspection" = "xyes" ; then
girdir=$($PKG_CONFIG --variable=girdir gobject-introspection-1.0)
AC_DEFINE([WITH_GOBJECT_INTROSPECTION], [1], [enable GObject introspection support])
AC_SUBST(GOBJECT_INTROSPECTION_CFLAGS)
AC_SUBST(GOBJECT_INTROSPECTION_LIBS)
AC_SUBST([G_IR_SCANNER], [$($PKG_CONFIG --variable=g_ir_scanner gobject-introspection-1.0)])
AC_SUBST([G_IR_COMPILER], [$($PKG_CONFIG --variable=g_ir_compiler gobject-introspection-1.0)])
dnl Add Python support for the PythonGI plug-in.
AM_PATH_PYTHON(2.3)
AM_CHECK_PYTHON_HEADERS(,[AC_MSG_ERROR(could not find Python headers)])
PYTHON_INCLUDES="`python-config --cflags`"
AC_SUBST(PYTHON_INCLUDES)
PYTHON_LIBS="`python-config --libs`"
AC_SUBST(PYTHON_LIBS)
AC_MSG_CHECKING(for pygobject overrides directory)
overrides_dir="`$PYTHON -c 'import gi; print(gi._overridesdir)' 2>/dev/null`"
# fallback if the previous failed
if test "x$overrides_dir" = "x" ; then
overrides_dir="${pyexecdir}/gi/overrides"
fi
if ! test -w $overrides_dir ; then
overrides_dir=${libdir}/python$PYTHON_VERSION/dist-packages/gi/overrides
fi
AC_MSG_RESULT($overrides_dir)
else
overrides_dir=${libdir}/python$PYTHON_VERSION/dist-packages/gi/overrides
fi
AM_CONDITIONAL([WITH_GOBJECT_INTROSPECTION], [test "x$enable_introspection" = "xyes"])
dnl AC_PROG_CC set the CC variable and detect if we use the GNU compiler
dnl We now append some various CFLAGS depending on platform and choice
dnl of the user.
AC_ARG_WITH(strict-cflags, AS_HELP_STRING([--with-strict-cflags], [if set or absent some correctness cflags are appended to the CFLAGS variable. Appended values dependent on the platform and code branch (default on Unix for development is Wall Wno-unused W Werror ansi pedantic-errors).]), [STRICT_CFLAGS=$withval], [STRICT_CFLAGS="no"])
flags='Wall W ansi'
flags_cpp='Wall W ansi'
if test "$GCC" = "yes" -a "$STRICT_CFLAGS" = "yes"; then
flags=$flags' Werror Wpedantic std=c99'
flags_cpp=$flags_cpp' Werror Wpedantic'
fi
for fl in $flags ; do
case " $CFLAGS " in
*[\ \ ]-$fl[\ \ ]*) ;;
*) CFLAGS="$CFLAGS -$fl" ;;
esac
done
for fl in $flags_cpp ; do
case " $CXXFLAGS " in
*[\ \ ]-$fl[\ \ ]*) ;;
*) CXXFLAGS="$CXXFLAGS -$fl" ;;
esac
done
AC_MSG_CHECKING([for CFLAGS used])
AC_MSG_RESULT([$CFLAGS])
AC_MSG_CHECKING([for CXXFLAGS used])
AC_MSG_RESULT([$CXXFLAGS])
dnl compatibility for very old version of autotools
if test -z "$docdir" ; then
docdir="$datadir/doc/$PACKAGE"
fi
dnl default installation directories
v_simexedir="$bindir"
AC_SUBST(v_simexedir)
v_simresourcesdir="$datadir/$PACKAGE"
AC_SUBST(v_simresourcesdir)
v_simpixmapsdir="$datadir/$PACKAGE/pixmaps"
AC_SUBST(v_simpixmapsdir)
v_simiconsdir="$datadir/pixmaps"
AC_SUBST(v_simiconsdir)
v_simlegaldir="${docdir}"
AC_SUBST(v_simlegaldir)
v_simexamplesdir="${docdir}/examples"
AC_SUBST(v_simexamplesdir)
v_simpluginsdir="$libdir/$PACKAGE/plug-ins"
AC_SUBST(v_simpluginsdir)
v_simgirdir="$datadir/gir-1.0"
AC_SUBST(v_simgirdir)
v_simtypelibsdir="$libdir/girepository-1.0"
AC_SUBST(v_simtypelibsdir)
v_simoverridesdir=$overrides_dir
AC_SUBST(v_simoverridesdir)
dnl Values of flags
AC_DEFINE_UNQUOTED(DEBUG, $define_debug, [Compile V_Sim in debug mode, very verbose.])
AC_DEFINE_UNQUOTED(SYSTEM_WIN32, $define_win32, [Target platform.])
AC_DEFINE_UNQUOTED(SYSTEM_X11, $define_X11, [Target platform.])
AC_DEFINE_UNQUOTED(V_SIM_RELEASE_DATE, "$date", [Date of version release.])
AC_OUTPUT([
Makefile
src/Makefile
lib/plug-ins/Makefile
lib/plug-ins/nanoquanta-netcdf/Makefile
lib/plug-ins/OpenBabel-wrapper/Makefile
lib/plug-ins/xsf/Makefile
lib/plug-ins/cube/Makefile
lib/plug-ins/abinit/Makefile
lib/plug-ins/python-gi/Makefile
lib/plug-ins/archives/Makefile
lib/plug-ins/bigdft/Makefile
lib/plug-ins/fpcrystal/Makefile
lib/plug-ins/msym/Makefile
lib/python/Makefile
lib/Makefile
etc/Makefile
etc/v_sim.rc
etc/v_sim.ini
pixmaps/Makefile
examples/Makefile
po/Makefile.in
Documentation/Makefile
Documentation/reference/Makefile
Documentation/reference/version
tests/Makefile
tests/core/Makefile
])
echo "
Configuration:
Source code location: ${srcdir}
Destination path prefix: ${prefix}
Compiler: ${CC}
CFLAGS: ${CFLAGS}
LDFLAGS: ${LDFLAGS}
GLIB-part CFLAGS: ${GLIB_CFLAGS}
GLIB-part LIBS: ${GLIB_LIBS}
GTKS-part CFLAGS: ${GTKS_CFLAGS}
GTKS-part LIBS: ${GTKS_LIBS}
OpenGL: ${opengl}
| CFLAGS: ${GLU_CFLAGS}
| LIBS: ${GLU_LIBS}
| FTGL LIBS: ${FTGL_LIBS}
Enable debug messages: ${with_debug_messages}
Enable gtk-doc: ${enable_gtk_doc}
Enable introspection: ${enable_introspection}
Plug-ins:
With Nanoquanta support: ${have_etsf}"
if test "$have_etsf" = "yes" ; then
echo \
" | CFLAGS: ${NC_CFLAGS}
| LDFLAGS LIBS: ${NC_LDFLAGS} ${NC_LIBS}"
fi
echo " With OpenBabel support: ${have_openbabel}"
if test "$have_openbabel" = "yes" ; then
echo \
" | CFLAGS: ${OPENBABEL_CFLAGS}
| LDFLAGS LIBS: ${OPENBABEL_LIBS}"
fi
echo " With ABINIT support: ${ac_abinit}"
if test "$ac_abinit" = "yes" ; then
echo \
" | Input file support ${ac_abinit_parser}
| Symmetry analyser built-in
| CFLAGS: ${AB_CPPFLAGS}
| LDFLAGS LIBS: ${AB_LIBS}"
fi
echo " With XCrysDen support: ${have_xsf}
With Cube support: ${have_cube}
With Python scripting: ${enable_introspection}"
if test "${enable_introspection}" = "yes" ; then
echo \
" | CFLAGS: ${PYTHON_INCLUDES}
| LDFLAGS LIBS: ${PYTHON_LIBS}"
fi
echo " With archive support : ${ac_archives}"
if test "${ac_archives}" = "yes" ; then
echo \
" | CFLAGS: ${LIB_ARCHIVE_CFLAGS}
| LDFLAGS LIBS: ${LIB_ARCHIVE_LIBS}"
fi
echo " With BigDFT support : ${ac_bigdft}"
if test "${ac_bigdft}" = "yes" ; then
echo \
" | CFLAGS: ${BIGDFT_CPPFLAGS}
| LDFLAGS LIBS: ${BIGDFT_LIBS}"
fi
echo " With CrystalFp lib : ${ac_crystalfp}"
if test "${ac_crystalfp}" = "yes" ; then
echo \
" | CXXFLAGS: ${CRYSTALFP_CXXFLAGS}
| LDFLAGS LIBS: ${CRYSTALFP_LIBS}"
fi
echo " With msym lib : ${ac_msym}"
if test "${ac_msym}" = "yes" ; then
echo \
" | CPPFLAGS: ${MSYM_CPPFLAGS}
| LDFLAGS LIBS: ${MSYM_LIBS}"
fi
echo \
"
Plug-ins options:
Need a C++ compiler: ${need_cpp_compiler}"
if test "$need_cpp_compiler" = "yes" ; then
echo \
" | compiler: ${CXX}
| CXXFLAGS: ${CXXFLAGS}
"
fi
v_sim-3.8.0/etc/ 0000775 0000000 0000000 00000000000 13701103005 0013400 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/etc/Makefile.am 0000664 0000000 0000000 00000000373 13701103005 0015437 0 ustar 00root root 0000000 0000000 ## Makefile.am for v_sim/etc
if PLATFORM_WIN32
inifile = v_sim.ini
endif
v_simexe_DATA = $(inifile)
v_simresources_DATA = \
v_sim.res \
v_sim.par \
v_sim.rc
EXTRA_DIST = \
v_sim.ini.in \
v_sim.res v_sim.par \
v_sim.rc.in
v_sim-3.8.0/etc/v_sim.ini.in 0000664 0000000 0000000 00000000334 13701103005 0015623 0 ustar 00root root 0000000 0000000 [paths]
data_dir = ..\share\@PACKAGE@
conf_dir = ..\share\@PACKAGE@
legal_dir = ..\share\doc\@PACKAGE@
pixmaps_dir = ..\share\@PACKAGE@\pixmaps
plugins_dir = ..\lib\@PACKAGE@\plug-ins
locale_dir = ..\share\locale
v_sim-3.8.0/etc/v_sim.par 0000664 0000000 0000000 00000005165 13701103005 0015230 0 ustar 00root root 0000000 0000000 #V_Sim parameters file v3.0
#====================
#WARNING: this file format is DIFFERENT from that for
#standard v_sim version <= 2.x
#Line beginning with a # are not parsed.
#The only "useful" lines must have the following pattern:
#parameter_name: value
#The following parameter names are valid :
# main_resourcesPath
# opengl_trueTransparency
# opengl_antialias
# opengl_immediateDrawing
# opengl_stereoAngle
# opengl_stereo
# opengl_render
# opengl_details
# opengl_observe_method
# extension_render
# rendering_favoriteMethod
# atomic_sphere_method
# scale_log_threshold
# main_usePreview
# main_confirmQuit
# main_panelStatus
# main_dock
# browser_headersVisibility
# browser_dateVisibility
# dataFile_fileExtension
# config_subPanelTabView
# config_skin
# config_refreshIsOn
# config_refreshPeriod
# presetShade
# Favorite paths to find and save the resources file ; chain[:chain]
main_resourcesPath:
# If true, lines are drawn smoother ; boolean 0 or 1
opengl_antialias: 1
# If true, changes of parameters means immediate redrawing ; boolean 0 or 1
opengl_immediateDrawing: 1
# If true, the transparency rendering is enhanced ; boolean 0 or 1
opengl_trueTransparency: 0
# If true, try to draw in stereo ; boolean 0 or 1
opengl_stereo: 0
# Give the angle of the two receivers in stereo output ; float positive
opengl_stereoAngle: 5.000000
# Give a value to the quality of rendering (100 is normal) ; positive integer
opengl_details: 100
# Choose the observe method ; integer (0: constrained mode, 1: walker mode)
opengl_observe_method[gtk]: 0
# The sphere drawing method, [GluSphere Icosahedron]
atomic_sphere_method: GluSphere
# Value of the threshold used in the zero centred logarithm scaling function ; a positive float (1e-3)
scale_log_threshold: 0.001000
# Automatically compute preview in filechooser ; boolean
main_usePreview[gtk]: 1
# Show up a dialog to confirm when quit button is clicked ; boolean 0 or 1
main_confirmQuit[gtk]: 1
# Show or hide the headers in the treeview ; boolean 0 or 1
browser_headersVisibility[gtk]: 0
# Show or hide the date column in the treeview ; boolean 0 or 1
browser_dateVisibility[gtk]: 0
# The extension used for data file ; chain e.g. '.dat'
dataFile_fileExtension[gtk]: .dat
# See or not the labels on tabs ; boolean 0 or 1
config_subPanelTabView[gtk]: 0
# Path to a gtkrc file ; chain
config_skin[gtk]: None
# When on V_Sim reloads the file at periodic time ; boolean 0 or 1
config_refreshIsOn[gtk]: 0
# The period of reloading in s ; integer (0 < v <= 10)
config_refreshTimeout[gtk]: 1
# The id of a shade used as preset one in the shade selectors ; an integer ranging from 0
presetShade[gtk]: 0
v_sim-3.8.0/etc/v_sim.rc.in 0000664 0000000 0000000 00000021746 13701103005 0015462 0 ustar 00root root 0000000 0000000 #v_sim.rc
#this private file is used to set style
################################################################
style "fnt" {
font_name = "@FONT_NORMAL@"
}
style "fnt_small" {
font_name = "@FONT_NORMAL@"
}
################################################################
style "fixed_bold" = "fnt_bold" {
fg[NORMAL] = {0.00, 0.00, 0.00}
fg[INSENSITIVE] = {0.50, 1.00, 0.50}
}
style "fixed" = "fnt" {
fg[NORMAL] = {0.00, 0.00, 0.00}
}
################################################################
# General redefinition
style "main_window" {
bg[NORMAL] = {1.00, 0.75, 0.60}
bg[ACTIVE] = {0.90, 0.75, 0.60}
bg[INSENSITIVE] = {1.00, 0.75, 0.60}
}
style "statusbar" {
bg[NORMAL] = {1.00, 0.85, 0.75}
}
style "toolbar" {
bg[NORMAL] = {0.90, 0.75, 0.60}
}
style "button" = "fnt" {
bg[NORMAL] = {0.4, 0.4, 0.4}
fg[NORMAL] = {0.6, 0.6, 0.6}
bg[PRELIGHT] = {0.5, 0.3, 0.5}
fg[PRELIGHT] = {0.5, 1.0, 0.5}
bg[ACTIVE] = {0.7, 0.5, 0.7}
fg[ACTIVE] = {0.5, 1.0, 0.5}
bg[INSENSITIVE] = {1.00, 0.75, 0.60}
fg[INSENSITIVE] = {0.70, 0.45, 0.20}
}
style "vscrollbar" {
bg[ACTIVE] = {0.8, 1.0, 1.0}
bg[NORMAL] = {0.0, 0.0, 1.0}
bg[PRELIGHT] = {0.3, 0.3, 1.0}
}
style "menu" = "fnt" {
fg[NORMAL] = {0., 0., 0.}
fg[PRELIGHT] = {0.4, 0.4, 0.4}
bg[NORMAL] = {1.0, 0.85, 0.6}
bg[PRELIGHT] = {0.6, 0.5, 0.3}
}
style "list" {
base[NORMAL] = {0.90, 0.75, 0.70}
}
style "listitem" {
bg[SELECTED] = {1.00, 0.85, 0.80}
}
style "label" = "fnt" {
fg[NORMAL] = {0.60, 0.45, 0.40}
fg[SELECTED] = {0.50, 0.35, 0.30}
}
style "entryCombo" = "fnt" {
base[NORMAL] = {0.90, 0.90, 0.90}
fg[NORMAL] = {0.30, 0.30, 0.30}
}
style "combo" = "fnt" {
bg[NORMAL] = {0.80, 0.65, 0.40}
bg[PRELIGHT] = {0.80, 0.65, 0.60}
bg[ACTIVE] = {0.80, 0.65, 0.60}
bg[SELECTED] = {0.80, 0.65, 0.60}
bg[INSENSITIVE] = {0.90, 0.75, 0.50}
base[NORMAL] = {0.80, 0.85, 0.80}
fg[NORMAL] = {0.50, 0.35, 0.30}
fg[SELECTED] = {0.50, 0.35, 0.30}
}
style "tog" = "fnt" {
bg[NORMAL] = {1.00, 0.75, 0.60}
bg[PRELIGHT] = {1.00, 0.85, 0.70}
bg[ACTIVE] = {0.5, 0.2, 0.0}
fg[NORMAL] = {0.5, 0.4, 0.3}
fg[PRELIGHT] = {0.5, 0.2, 0.0}
fg[ACTIVE] = {0.5, 0.2, 0.0}
}
style "radio" = "fnt" {
bg[NORMAL] = {1.00, 0.75, 0.60}
bg[PRELIGHT] = {1.00, 0.85, 0.70}
bg[ACTIVE] = {0.5, 0.2, 0.0}
fg[NORMAL] = {0.5, 0.4, 0.3}
fg[PRELIGHT] = {0.5, 0.2, 0.0}
fg[ACTIVE] = {0.5, 0.2, 0.0}
}
style "spin" = "fnt" {
fg[NORMAL] = {1.0, 0.0, 0.0}
fg[INSENSITIVE] = {0.9, 0.9, 0.0}
bg[NORMAL] = {0.90, 0.75, 0.70}
bg[PRELIGHT] = {1.0, 0.0, 1.0}
bg[ACTIVE] = {1.0, 0.0, 0.0}
bg[INSENSITIVE] = {0.1, 0.1, 0.1}
}
style "filesel" = "fnt" {
bg[NORMAL] = {0.80, 0.80, 1.00}
}
################################################################
style "message" {
bg[NORMAL] = {0.75, 1.00, 0.75}
bg[ACTIVE] = {0.67, 0.90, 0.67}
}
style "message_viewport" {
bg[NORMAL] = {0.65, 0.85, 0.65}
}
style "message_ele" {
bg[NORMAL] = {0.5, 0.85, 0.5}
bg[PRELIGHT] = {0.5, 0.85, 0.5}
bg[ACTIVE] = {0.5, 0.75, 0.5}
fg[NORMAL] = {0.5, 0.4, 0.3}
fg[PRELIGHT] = {0.5, 0.85, 0.5}
fg[ACTIVE] = {0.8, 0.8, 0.8}
}
style "message_toolbar" = "fnt" {
bg[NORMAL] = {0.85, 0.9, 0.85}
}
style "message_statusbar" {
bg[NORMAL] = {0.85, 1.0, 0.85}
}
################################################################
style "error" {
bg[NORMAL] = {1.00, 0.85, 0.70}
}
#style "error_font" = "fnt" {
# fg[NORMAL] = {0.00, 0.00, 0.00}
#}
style "error_button" = "fnt" {
bg[NORMAL] = {1.0, 1.0, 0.0}
bg[PRELIGHT] = {0.6, 1.0, 0.6}
bg[ACTIVE] = {0.0, 1.0, 0.0}
fg[NORMAL] = {0.00, 0.00, 0.00}
}
################################################################
#style "working" {
# bg[NORMAL] = {0.80, 0.80, 1.00}
#}
#style "working_inside" {
# bg[NORMAL] = {0.90, 0.90, 1.00}
#}
#style "working_font" = "fnt" {
# fg[NORMAL] = {0.00, 0.00, 0.00}
#}
################################################################
style "subpanel_title" = "fnt" {
fg[NORMAL] = {0.30, 0.00, 0.30}
}
style "message_title" = "fnt" {
fg[NORMAL] = {0.8, 0.3, 0.1}
}
style "label_head" = "fnt" {
fg[NORMAL] = {0.8, 0.3, 0.1}
fg[INSENSITIVE] = {0.9, 0.9, 0.0}
}
style "label_head_2" = "fnt" {
fg[NORMAL] = {0.80, 0.40, 0.30}
fg[INSENSITIVE] = {0.9, 0.9, 0.0}
}
style "label_info" = "fnt" {
fg[NORMAL] = {0.20, 0.20, 0.20}
}
style "label_error" = "fnt" {
fg[NORMAL] = {0.8, 0.3, 0.1}
}
################################################################
style "scroll_r" {
bg[ACTIVE] = {.9, 0.2, 0.2}
bg[NORMAL] = {0.7, 0.7, 0.7}
bg[PRELIGHT] = {0.9, 0.9, 0.9}
bg[INSENSITIVE] = {0.8, 0.5, 0.50}
}
style "scroll_g" {
bg[ACTIVE] = {0.2, 0.9, 0.2}
bg[NORMAL] = {0.7, 0.7, 0.7}
bg[PRELIGHT] = {0.9, 0.9, 0.9}
bg[INSENSITIVE] = {0.5, 0.8, 0.50}
}
style "scroll_b" {
bg[ACTIVE] = {0.2, 0.2, 0.9}
bg[NORMAL] = {0.7, 0.7, 0.7}
bg[PRELIGHT] = {0.9, 0.9, 0.9}
bg[INSENSITIVE] = {0.5, 0.5, 0.80}
}
style "scroll_mat" {
bg[ACTIVE] = {0.5, 0.5, 0.5}
bg[NORMAL] = {0.7, 0.7, 0.7}
bg[PRELIGHT] = {0.9, 0.9, 0.9}
}
################################################################
style "atoms_pairs" {
bg[NORMAL] = {0.8, 0.8, 0.0}
bg[INSENSITIVE] = {0.1, 0.1, 0.1}
}
style "atoms_pairs_inside" {
bg[NORMAL] = {1.0, 1.0, 0.0}
bg[INSENSITIVE] = {0.1, 0.1, 0.1}
}
style "tog_pairs" = "fnt" {
bg[NORMAL] = {1.00, 1.0, 0.00}
bg[PRELIGHT] = {0.90, 0.90, 0.20}
bg[ACTIVE] = {0.5, 0.2, 0.0}
fg[NORMAL] = {0.3, 0.3, 0.3}
fg[PRELIGHT] = {0.1, 0.7, 0.1}
fg[ACTIVE] = {0.0, 0.7, 0.0}
}
#style "label_names" = "fnt" {
# fg[NORMAL] = {0.0, 0.0, 1.0}
# fg[INSENSITIVE] = {0.9, 0.9, 0.0}
#}
################################################################
style "save" {
bg[NORMAL] = {1.0, 0.5, 1.0}
}
style "save_head" = "fnt_small" {
fg[NORMAL] = {0.5, 0.0, 0.0}
}
style "tog_save_par_res" = "fnt_small" {
bg[NORMAL] = {0.75, 1.00, 0.60}
bg[PRELIGHT] = {0.85, 1.00, 0.70}
bg[ACTIVE] = {0.2, 0.3, 0.0}
fg[NORMAL] = {0.3, 0.1, 0.3}
fg[PRELIGHT] = {0.2, 0.3, 1.0}
fg[ACTIVE] = {0.0, 0.0, 1.0}
}
style "save_entry" = "fnt_small" {
fg[NORMAL] = {0.0, 0.0, 1.0}
fg[ACTIVE] = {0.0, 1.0, 0.0}
fg[INSENSITIVE] = {0.75, 0.75, 0.75}
}
################################################################
style "tooltips" = "fnt_small" {
bg[NORMAL] = {0.4, 0.6, 0.6}
}
################################################################
style "font_pb" {
font = "fixed"
}
################################################################
################################################################
widget "*fixed_bold" style "fixed_bold"
widget "*fixed" style "fixed"
widget "GtkW*" style "combo"
widget "*GtkWindow" style "main_window"
widget "*GtkDialog" style "main_window"
widget "*RenderingWindow" style "main_window"
widget "*OpenGLWidget" style "main_window"
widget "*VisuUiMain" style "main_window"
widget "*GtkNotebook" style "main_window"
widget "*GtkViewport" style "main_window"
widget "*GtkEventBox" style "main_window"
widget "*GtkStatusbar*" style "statusbar"
widget "*GtkHandleBox*" style "statusbar"
widget "*GtkVScrollbar*" style "vscrollbar"
widget "*GtkHScrollbar*" style "vscrollbar"
widget "*GtkMenu*" style "menu"
widget "*GtkButton*" style "button"
widget "*GtkColorButton*" style "button"
widget "*GtkToggleButton*" style "button"
class "GtkList" style "list"
class "GtkListItem" style "listitem"
class "GtkLabel" style "label"
widget "*Combo*" style "combo"
widget "*GtkComboBoxEntry*" style "entryCombo"
widget "*GtkCheckButton" style "tog"
widget "*GtkRadioButton*" style "tog"
widget "*GtkSpinButton" style "spin"
class "GtkFileSelection" style "filesel"
class "GtkFileChooserDialog" style "filesel"
class "GtkColorSelectionDialog" style "filesel"
class "GtkToolbar" style "toolbar"
widget "*gtk-tooltips*" style "tooltips"
# specific elements
widget "*subpanel_title" style "subpanel_title"
widget "*message_title" style "message_title"
widget "*label_head" style "label_head"
widget "*label_head_2" style "label_head_2"
widget "*label_info" style "label_info"
widget "*label_error" style "label_error"
widget "*scroll_r" style "scroll_r"
widget "*scroll_g" style "scroll_g"
widget "*scroll_b" style "scroll_b"
widget "*scroll_mat" style "scroll_mat"
# specific dialogs
widget "*message" style "message"
widget "*message_tog" style "message_ele"
widget "*message_radio" style "message_ele"
widget "*message_viewport" style "message_viewport"
widget "*message_notebook" style "message_ele"
widget "*message_notebook" style "message"
widget "*message_toolbar" style "message_toolbar"
widget "*message_statusbar*" style "message_statusbar"
widget "*error" style "error"
widget "*save" style "save"
widget "*filesel" style "filesel"
widget "*error_button*" style "error_button"
widget "*save_head" style "save_head"
widget "*save_entry" style "save_entry"
widget "*tog_save_par_res*" style "tog_save_par_res"
################################################################
v_sim-3.8.0/etc/v_sim.res 0000664 0000000 0000000 00000016737 13701103005 0015246 0 ustar 00root root 0000000 0000000 #V_Sim resources file v3.0
#====================
#WARNING: this file format is DIFFERENT from that for
#standard v_sim version <= 2.x
#Line beginning with a # are not parsed.
#The only "useful" lines must have the following contents
#several two or more lines patterns:
#resource_name:
#values separeted by blank characters
#The following resource names are valid :
# opengl_theta_phi_omega
# opengl_xs_ys
# opengl_gross
# opengl_d_red
# atomic_radius_shape
# spin_resources
# material
# element_color
# element_is_rendered
# element_properties
# pairs_are_on
# pair_data
# pair_link
# pairs_favoriteMethod
# pairWire_width
# pairWire_pairWidth
# pairWire_linkWidth
# pairWire_linkStipple
# cylinder_colorType
# pairCylinder_radius
# pairCylinder_pairRadius
# pairCylinder_linkRadius
# fog_is_on
# fog_color_is_specific
# fog_specific_color
# fog_start_end
# backgroundColor_color
# box_is_on
# box_color
# box_line_width
# box_line_stipple
# axes_are_on
# axes_color
# axes_line_width
# axes_line_stipple
# isosurfaces_drawIntra
# isosurface_property
# isosurface_color
# isosurface_properties
# scales_are_on
# scales_color
# scales_line_width
# scale_definition
# scales_line_stipple
# 2 real values (degrees) for user orientation with respect to sample
opengl_theta_phi_omega:
60.100 -65.600 0.000
# 2 real values for image position with respect to [0.0, 1.0]x[0.0, 1.0] window
opengl_xs_ys:
0.500 0.500
# gross factor (must be real > 0.0)
opengl_gross:
1.000
# reduced perspective distance (must be real > 1.0)
opengl_d_red:
7.000
# The radius of the element and its shape, a real > 0. & [Sphere Cube Elipsoid Point]
atomic_radius_shape:
Si 1.175 Sphere
atomic_radius_shape:
Al 1.430 Sphere
atomic_radius_shape:
Ag 1.430 Sphere
atomic_radius_shape:
Au 1.437 Sphere
atomic_radius_shape:
Ge 1.225 Sphere
atomic_radius_shape:
O 1.350 Sphere
atomic_radius_shape:
C 0.600 Sphere
atomic_radius_shape:
Cd 1.490 Sphere
atomic_radius_shape:
Pd 1.375 Sphere
atomic_radius_shape:
Te 1.430 Sphere
atomic_radius_shape:
Co 1.250 Sphere
atomic_radius_shape:
Fe 1.240 Sphere
atomic_radius_shape:
Cu 1.250 Sphere
atomic_radius_shape:
H 0.500 Sphere
atomic_radius_shape:
Ni 1.243 Sphere
atomic_radius_shape:
Pt 1.385 Sphere
# Global or element resource for rendering spin module
spin_resources:
spin_global_color_cone 0.000000 0.000000
spin_resources:
spin_global_color_wheel 0.000000
spin_resources:
spin_global_hiding_mode never
spin_resources:
spin_global_atomic 0
spin_resources:
spin_global_modulus 0
# Codes the main color in RedGreenBlueAlpha formatand the light effects on material, nine floats between 0. and 1.
element_color:
Si 0.000 1.000 0.200 1.000 0.20 0.54 0.69 0.50 0.20
element_color:
Al 0.600 0.600 1.000 1.000 0.25 0.80 0.50 0.70 0.00
element_color:
Ag 1.000 1.000 1.000 1.000 0.20 0.60 0.50 1.00 0.00
element_color:
Au 1.000 0.750 0.040 1.000 0.54 0.54 0.16 0.52 0.00
element_color:
Ge 0.000 1.000 0.800 1.000 0.20 0.54 0.69 0.50 0.20
element_color:
O 1.000 0.200 0.200 1.000 0.60 0.60 0.00 0.00 0.00
element_color:
C 0.300 0.300 0.300 1.000 0.20 0.54 0.69 0.50 0.20
element_color:
Cd 0.000 0.800 1.000 1.000 0.50 0.00 0.12 0.50 0.20
element_color:
Pd 1.000 1.000 0.800 1.000 0.50 0.00 0.12 0.50 0.20
element_color:
Te 0.900 0.400 0.100 1.000 0.20 0.54 0.69 0.50 0.20
element_color:
Co 1.000 0.500 0.800 1.000 0.50 0.00 0.12 0.50 0.20
element_color:
Fe 1.000 0.500 0.000 1.000 0.50 0.00 0.12 0.50 0.20
element_color:
Cu 1.000 0.560 0.340 1.000 0.20 0.70 0.10 0.24 0.15
element_color:
H 1.000 1.000 1.000 1.000 0.60 0.60 0.00 0.00 0.00
element_color:
Ni 1.000 0.300 0.300 1.000 0.50 0.00 0.12 0.50 0.20
element_color:
Pt 1.000 0.800 0.800 1.000 0.50 0.00 0.12 0.50 0.20
# Define some properties ; rendered (0 or 1) masked(0 or 1).
element_properties:
Si 1 1
element_properties:
Al 1 1
element_properties:
Ag 1 1
element_properties:
Au 1 1
element_properties:
Ge 1 1
element_properties:
O 1 1
element_properties:
C 1 1
element_properties:
Cd 1 1
element_properties:
Pd 1 1
element_properties:
Te 1 1
element_properties:
Co 1 1
element_properties:
Fe 1 1
element_properties:
Cu 1 1
element_properties:
H 1 1
element_properties:
Ni 1 1
element_properties:
Pt 1 1
# Ask the opengl engine to draw pairs between elements ; boolean 0 or 1
pairs_are_on:
0
# Favorite method used to render files ; chain ('Wire pairs', 'Cylinder pairs')
pairs_favoriteMethod:
Wire pairs
# Draw a link between [ele1] [ele2] [0. <= dmin] [0. <= dmax]
# [0. <= RGB <= 1.]x3 [bool: drawn] [bool: printLength]
pair_link:
Ni Ni 0.000 4.100
0.750 0.400 0.200 1 0
pair_link:
Si Si 2.200 2.500
0.750 0.400 0.200 1 0
pair_link:
Au Ni 0.000 0.000
1.000 0.600 0.200 1 0
pair_link:
Au Au 0.000 4.100
1.000 0.600 0.200 1 0
# This value is the width for all pairs drawn ; 0 < integer < 10
pairWire_width:
2
# Widths detail for each drawn link ; 0 < integer < 10
# It chooses the colors of the cylinders according differents criterion ; 0 <= integer < 2
cylinder_colorType:
0
# This value is the default radius of the pairs drawn as cylinders ; 0 < real < 10
pairCylinder_radius:
0.150000
# This value is the radius for specific pairs drawn as cylinders ; element1 elemen2 0 < real < 10
# Control if the fog is used ; boolean (0 or 1)
fog_is_on:
1
# Control if the fog uses a specific color ; boolean (0 or 1)
fog_color_is_specific:
0
# Define the color of the fog ; four floating point values (0. <= v <= 1.)
fog_specific_color:
0.000 0.000 0.000 0.000
# Define the position of the fog ; two floating point values (0. <= v <= 1.)
fog_start_end:
0.600 0.850
# Set the background of the background ; four floating point values (0. <= v <= 1.)
backgroundColor_color:
0.000 0.000 0.000 1.000
# Control if a box is drawn around the rendering area ; boolean (0 or 1)
box_is_on:
1
# Define the color of the box ; three floating point values (0. <= v <= 1.)
box_color:
1.000 1.000 1.000
# Define the width of the lines of the box ; one integer (1. <= v <= 10.)
box_line_width:
2
# Dot scheme detail for the lines of the box (main and expanded) ; 0 < 2 integers < 2^16
box_line_stipple:
65535 65280
# Control if the axes are drawn ; boolean (0 or 1)
axes_are_on:
1
# Define the color of the axes ; three floating point values (0. <= v <= 1.)
axes_color:
1.000 1.000 1.000
# Define the width of the lines of the axes ; one floating point values (1. <= v <= 10.)
axes_line_width:
3
# Dot scheme detail for the lines of the axes ; 0 < integer < 2^16
axes_line_stipple:
65535
# Choose if the interior is drawn in color inverse ; a boolean (0 or 1)
isosurfaces_drawIntra:
0
# Control if scales are drawn ; boolean (0 or 1)
scales_are_on:
0
# Define the color RGBA of all scales ; four floating point values (0. <= v <= 1.)
scales_color:
0.000 0.000 0.000 1.000
# Define the width of the lines of all scales ; one floating point value (1. <= v <= 10.)
scales_line_width:
1
# Define the stipple pattern of the lines of all scales ; one integer value (0 <= v <= 65535)
scales_line_stipple:
65535
# Define the position, the direction, the length and the legend of a scale ; position[3] direction[3] length legend
scale_definition:
0 0 0 1 0 0 5 [auto]
v_sim-3.8.0/examples/ 0000775 0000000 0000000 00000000000 13701103005 0014443 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/examples/Makefile.am 0000664 0000000 0000000 00000000535 13701103005 0016502 0 ustar 00root root 0000000 0000000 v_simexamples_DATA = \
cinchonidine.yaml \
diff.ascii \
diff.dat \
demo-browser.tar.gz \
demo.ascii \
demo.d3 \
demo.xyz \
demo_spin.d3 \
demo_spin.spin \
aluminium.d3 \
test_isosurfaces.ascii \
test_isosurfaces.surf \
planes.xml \
density-sih4.dat \
coord_vib_g_co.xyz \
values.xml
EXTRA_DIST = $(v_simexamples_DATA)
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Properties:
Comment: converted from examples/cinchonidine.xyz
Timestamp: 2013-09-18 11:13:57.591
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61
Mode 19: freq=131.51
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61
Mode 20: freq=133.14
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61
Mode 21: freq=151.59
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61
Mode 22: freq=152.34
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Mode 23: freq=154.19
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61
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Mode 34: freq=302.98
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Mode 35: freq=309.50
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Mode 36: freq=311.74
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61
Mode 37: freq=323.84
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~}_߯~}_߯~}_߯~}_߯~}_߯r v_sim-3.8.0/examples/demo.ascii 0000664 0000000 0000000 00000031434 13701103005 0016406 0 ustar 00root root 0000000 0000000 Fichier Ni3Au
1.60800000000000e+01 0.00000000000000e+00 1.60800000000000e+01
0.00000000000000e+00 0.00000000000000e+00 1.60800000000000e+01
!This is a sample atomic file in ascii format
!All lines must contain at most 256 characters
!1st line is arbitrary
!2nd line must contain dxx dyx dyy values
!3rd line must contain dzx dzy dzz values
!All subsequent lines can be comment lines (ignored), i.e.
! empty, containing only blanks, or beginning with ! or with #
!After the mandatory 3 beginning lines, a non comment line must
! contain x y z name, giving the 3 coordinates and the name of the atom
!Please note that the name must contain at most 8 characters (non blank)
!Please also note that real values are in free format
! HOWEVER, (Fortran) format like 1.03D+05 is NOT SUPPORTED
! and must be written 1.03E+05 (or 1.03e+05)
!keyword: angstroem
4.02000000000000e+00 4.02000000000000e+00 2.01000000000000e+00 Ni
4.02000000000000e+00 4.02000000000000e+00 6.03000000000000e+00 Ni
4.02000000000000e+00 4.02000000000000e+00 1.00500000000000e+01 Ni
4.02000000000000e+00 4.02000000000000e+00 1.40700000000000e+01 Ni
4.02000000000000e+00 8.04000000000000e+00 2.01000000000000e+00 Ni
4.02000000000000e+00 8.04000000000000e+00 6.03000000000000e+00 Ni
4.02000000000000e+00 8.04000000000000e+00 1.00500000000000e+01 Ni
4.02000000000000e+00 8.04000000000000e+00 1.40700000000000e+01 Ni
4.02000000000000e+00 1.20600000000000e+01 2.01000000000000e+00 Ni
4.02000000000000e+00 1.20600000000000e+01 6.03000000000000e+00 Ni
4.02000000000000e+00 1.20600000000000e+01 1.00500000000000e+01 Ni
4.02000000000000e+00 1.20600000000000e+01 1.40700000000000e+01 Ni
8.04000000000000e+00 4.02000000000000e+00 2.01000000000000e+00 Ni
8.04000000000000e+00 4.02000000000000e+00 6.03000000000000e+00 Ni
8.04000000000000e+00 4.02000000000000e+00 1.00500000000000e+01 Ni
8.04000000000000e+00 4.02000000000000e+00 1.40700000000000e+01 Ni
8.04000000000000e+00 8.04000000000000e+00 2.01000000000000e+00 Ni
8.04000000000000e+00 8.04000000000000e+00 6.03000000000000e+00 Ni
8.04000000000000e+00 8.04000000000000e+00 1.00500000000000e+01 Ni
8.04000000000000e+00 8.04000000000000e+00 1.40700000000000e+01 Ni
8.04000000000000e+00 1.20600000000000e+01 2.01000000000000e+00 Ni
8.04000000000000e+00 1.20600000000000e+01 6.03000000000000e+00 Ni
8.04000000000000e+00 1.20600000000000e+01 1.00500000000000e+01 Ni
8.04000000000000e+00 1.20600000000000e+01 1.40700000000000e+01 Ni
1.20600000000000e+01 4.02000000000000e+00 2.01000000000000e+00 Ni
1.20600000000000e+01 4.02000000000000e+00 6.03000000000000e+00 Ni
1.20600000000000e+01 4.02000000000000e+00 1.00500000000000e+01 Ni
1.20600000000000e+01 4.02000000000000e+00 1.40700000000000e+01 Ni
1.20600000000000e+01 8.04000000000000e+00 2.01000000000000e+00 Ni
1.20600000000000e+01 8.04000000000000e+00 6.03000000000000e+00 Ni
1.20600000000000e+01 8.04000000000000e+00 1.00500000000000e+01 Ni
1.20600000000000e+01 8.04000000000000e+00 1.40700000000000e+01 Ni
1.20600000000000e+01 1.20600000000000e+01 2.01000000000000e+00 Ni
1.20600000000000e+01 1.20600000000000e+01 6.03000000000000e+00 Ni
1.20600000000000e+01 1.20600000000000e+01 1.00500000000000e+01 Ni
1.20600000000000e+01 1.20600000000000e+01 1.40700000000000e+01 Ni
2.01000000000000e+00 4.02000000000000e+00 4.02000000000000e+00 Ni
2.01000000000000e+00 4.02000000000000e+00 8.04000000000000e+00 Ni
2.01000000000000e+00 4.02000000000000e+00 1.20600000000000e+01 Ni
2.01000000000000e+00 8.04000000000000e+00 4.02000000000000e+00 Ni
2.01000000000000e+00 8.04000000000000e+00 8.04000000000000e+00 Ni
2.01000000000000e+00 8.04000000000000e+00 1.20600000000000e+01 Ni
2.01000000000000e+00 1.20600000000000e+01 4.02000000000000e+00 Ni
2.01000000000000e+00 1.20600000000000e+01 8.04000000000000e+00 Ni
2.01000000000000e+00 1.20600000000000e+01 1.20600000000000e+01 Ni
6.03000000000000e+00 4.02000000000000e+00 4.02000000000000e+00 Ni
6.03000000000000e+00 4.02000000000000e+00 8.04000000000000e+00 Ni
6.03000000000000e+00 4.02000000000000e+00 1.20600000000000e+01 Ni
6.03000000000000e+00 8.04000000000000e+00 4.02000000000000e+00 Ni
6.03000000000000e+00 8.04000000000000e+00 8.04000000000000e+00 Ni
6.03000000000000e+00 8.04000000000000e+00 1.20600000000000e+01 Ni
6.03000000000000e+00 1.20600000000000e+01 4.02000000000000e+00 Ni
6.03000000000000e+00 1.20600000000000e+01 8.04000000000000e+00 Ni
6.03000000000000e+00 1.20600000000000e+01 1.20600000000000e+01 Ni
1.00500000000000e+01 4.02000000000000e+00 4.02000000000000e+00 Ni
1.00500000000000e+01 4.02000000000000e+00 8.04000000000000e+00 Ni
1.00500000000000e+01 4.02000000000000e+00 1.20600000000000e+01 Ni
1.00500000000000e+01 8.04000000000000e+00 4.02000000000000e+00 Ni
1.00500000000000e+01 8.04000000000000e+00 8.04000000000000e+00 Ni
1.00500000000000e+01 8.04000000000000e+00 1.20600000000000e+01 Ni
1.00500000000000e+01 1.20600000000000e+01 4.02000000000000e+00 Ni
1.00500000000000e+01 1.20600000000000e+01 8.04000000000000e+00 Ni
1.00500000000000e+01 1.20600000000000e+01 1.20600000000000e+01 Ni
1.40700000000000e+01 4.02000000000000e+00 4.02000000000000e+00 Ni
1.40700000000000e+01 4.02000000000000e+00 8.04000000000000e+00 Ni
1.40700000000000e+01 4.02000000000000e+00 1.20600000000000e+01 Ni
1.40700000000000e+01 8.04000000000000e+00 4.02000000000000e+00 Ni
1.40700000000000e+01 8.04000000000000e+00 8.04000000000000e+00 Ni
1.40700000000000e+01 8.04000000000000e+00 1.20600000000000e+01 Ni
1.40700000000000e+01 1.20600000000000e+01 4.02000000000000e+00 Ni
1.40700000000000e+01 1.20600000000000e+01 8.04000000000000e+00 Ni
1.40700000000000e+01 1.20600000000000e+01 1.20600000000000e+01 Ni
4.02000000000000e+00 2.01000000000000e+00 4.02000000000000e+00 Ni
4.02000000000000e+00 2.01000000000000e+00 8.04000000000000e+00 Ni
4.02000000000000e+00 2.01000000000000e+00 1.20600000000000e+01 Ni
4.02000000000000e+00 6.03000000000000e+00 4.02000000000000e+00 Ni
4.02000000000000e+00 6.03000000000000e+00 8.04000000000000e+00 Ni
4.02000000000000e+00 6.03000000000000e+00 1.20600000000000e+01 Ni
4.02000000000000e+00 1.00500000000000e+01 4.02000000000000e+00 Ni
4.02000000000000e+00 1.00500000000000e+01 8.04000000000000e+00 Ni
4.02000000000000e+00 1.00500000000000e+01 1.20600000000000e+01 Ni
4.02000000000000e+00 1.40700000000000e+01 4.02000000000000e+00 Ni
4.02000000000000e+00 1.40700000000000e+01 8.04000000000000e+00 Ni
4.02000000000000e+00 1.40700000000000e+01 1.20600000000000e+01 Ni
8.04000000000000e+00 2.01000000000000e+00 4.02000000000000e+00 Ni
8.04000000000000e+00 2.01000000000000e+00 8.04000000000000e+00 Ni
8.04000000000000e+00 2.01000000000000e+00 1.20600000000000e+01 Ni
8.04000000000000e+00 6.03000000000000e+00 4.02000000000000e+00 Ni
8.04000000000000e+00 6.03000000000000e+00 8.04000000000000e+00 Ni
8.04000000000000e+00 6.03000000000000e+00 1.20600000000000e+01 Ni
8.04000000000000e+00 1.00500000000000e+01 4.02000000000000e+00 Ni
8.04000000000000e+00 1.00500000000000e+01 8.04000000000000e+00 Ni
8.04000000000000e+00 1.00500000000000e+01 1.20600000000000e+01 Ni
8.04000000000000e+00 1.40700000000000e+01 4.02000000000000e+00 Ni
8.04000000000000e+00 1.40700000000000e+01 8.04000000000000e+00 Ni
8.04000000000000e+00 1.40700000000000e+01 1.20600000000000e+01 Ni
1.20600000000000e+01 2.01000000000000e+00 4.02000000000000e+00 Ni
1.20600000000000e+01 2.01000000000000e+00 8.04000000000000e+00 Ni
1.20600000000000e+01 2.01000000000000e+00 1.20600000000000e+01 Ni
1.20600000000000e+01 6.03000000000000e+00 4.02000000000000e+00 Ni
1.20600000000000e+01 6.03000000000000e+00 8.04000000000000e+00 Ni
1.20600000000000e+01 6.03000000000000e+00 1.20600000000000e+01 Ni
1.20600000000000e+01 1.00500000000000e+01 4.02000000000000e+00 Ni
1.20600000000000e+01 1.00500000000000e+01 8.04000000000000e+00 Ni
1.20600000000000e+01 1.00500000000000e+01 1.20600000000000e+01 Ni
1.20600000000000e+01 1.40700000000000e+01 4.02000000000000e+00 Ni
1.20600000000000e+01 1.40700000000000e+01 8.04000000000000e+00 Ni
1.20600000000000e+01 1.40700000000000e+01 1.20600000000000e+01 Ni
2.01000000000000e+00 2.01000000000000e+00 2.01000000000000e+00 Au
2.01000000000000e+00 2.01000000000000e+00 6.03000000000000e+00 Au
2.01000000000000e+00 2.01000000000000e+00 1.00500000000000e+01 Au
2.01000000000000e+00 2.01000000000000e+00 1.40700000000000e+01 Au
2.01000000000000e+00 6.03000000000000e+00 2.01000000000000e+00 Au
2.01000000000000e+00 6.03000000000000e+00 6.03000000000000e+00 Au
2.01000000000000e+00 6.03000000000000e+00 1.00500000000000e+01 Au
2.01000000000000e+00 6.03000000000000e+00 1.40700000000000e+01 Au
2.01000000000000e+00 1.00500000000000e+01 2.01000000000000e+00 Au
2.01000000000000e+00 1.00500000000000e+01 6.03000000000000e+00 Au
2.01000000000000e+00 1.00500000000000e+01 1.00500000000000e+01 Au
2.01000000000000e+00 1.00500000000000e+01 1.40700000000000e+01 Au
2.01000000000000e+00 1.40700000000000e+01 2.01000000000000e+00 Au
2.01000000000000e+00 1.40700000000000e+01 6.03000000000000e+00 Au
2.01000000000000e+00 1.40700000000000e+01 1.00500000000000e+01 Au
2.01000000000000e+00 1.40700000000000e+01 1.40700000000000e+01 Au
6.03000000000000e+00 2.01000000000000e+00 2.01000000000000e+00 Au
6.03000000000000e+00 2.01000000000000e+00 6.03000000000000e+00 Au
6.03000000000000e+00 2.01000000000000e+00 1.00500000000000e+01 Au
6.03000000000000e+00 2.01000000000000e+00 1.40700000000000e+01 Au
6.03000000000000e+00 6.03000000000000e+00 2.01000000000000e+00 Au
6.03000000000000e+00 6.03000000000000e+00 6.03000000000000e+00 Au
6.03000000000000e+00 6.03000000000000e+00 1.00500000000000e+01 Au
6.03000000000000e+00 6.03000000000000e+00 1.40700000000000e+01 Au
6.03000000000000e+00 1.00500000000000e+01 2.01000000000000e+00 Au
6.03000000000000e+00 1.00500000000000e+01 6.03000000000000e+00 Au
6.03000000000000e+00 1.00500000000000e+01 1.00500000000000e+01 Au
6.03000000000000e+00 1.00500000000000e+01 1.40700000000000e+01 Au
6.03000000000000e+00 1.40700000000000e+01 2.01000000000000e+00 Au
6.03000000000000e+00 1.40700000000000e+01 6.03000000000000e+00 Au
6.03000000000000e+00 1.40700000000000e+01 1.00500000000000e+01 Au
6.03000000000000e+00 1.40700000000000e+01 1.40700000000000e+01 Au
1.00500000000000e+01 2.01000000000000e+00 2.01000000000000e+00 Au
1.00500000000000e+01 2.01000000000000e+00 6.03000000000000e+00 Au
1.00500000000000e+01 2.01000000000000e+00 1.00500000000000e+01 Au
1.00500000000000e+01 2.01000000000000e+00 1.40700000000000e+01 Au
1.00500000000000e+01 6.03000000000000e+00 2.01000000000000e+00 Au
1.00500000000000e+01 6.03000000000000e+00 6.03000000000000e+00 Au
1.00500000000000e+01 6.03000000000000e+00 1.00500000000000e+01 Au
1.00500000000000e+01 6.03000000000000e+00 1.40700000000000e+01 Au
1.00500000000000e+01 1.00500000000000e+01 2.01000000000000e+00 Au
1.00500000000000e+01 1.00500000000000e+01 6.03000000000000e+00 Au
1.00500000000000e+01 1.00500000000000e+01 1.00500000000000e+01 Au
1.00500000000000e+01 1.00500000000000e+01 1.40700000000000e+01 Au
1.00500000000000e+01 1.40700000000000e+01 2.01000000000000e+00 Au
1.00500000000000e+01 1.40700000000000e+01 6.03000000000000e+00 Au
1.00500000000000e+01 1.40700000000000e+01 1.00500000000000e+01 Au
1.00500000000000e+01 1.40700000000000e+01 1.40700000000000e+01 Au
1.40700000000000e+01 2.01000000000000e+00 2.01000000000000e+00 Au
1.40700000000000e+01 2.01000000000000e+00 6.03000000000000e+00 Au
1.40700000000000e+01 2.01000000000000e+00 1.00500000000000e+01 Au
1.40700000000000e+01 2.01000000000000e+00 1.40700000000000e+01 Au
1.40700000000000e+01 6.03000000000000e+00 2.01000000000000e+00 Au
1.40700000000000e+01 6.03000000000000e+00 6.03000000000000e+00 Au
1.40700000000000e+01 6.03000000000000e+00 1.00500000000000e+01 Au
1.40700000000000e+01 6.03000000000000e+00 1.40700000000000e+01 Au
1.40700000000000e+01 1.00500000000000e+01 2.01000000000000e+00 Au
1.40700000000000e+01 1.00500000000000e+01 6.03000000000000e+00 Au
1.40700000000000e+01 1.00500000000000e+01 1.00500000000000e+01 Au
1.40700000000000e+01 1.00500000000000e+01 1.40700000000000e+01 Au
1.40700000000000e+01 1.40700000000000e+01 2.01000000000000e+00 Au
1.40700000000000e+01 1.40700000000000e+01 6.03000000000000e+00 Au
1.40700000000000e+01 1.40700000000000e+01 1.00500000000000e+01 Au
1.40700000000000e+01 1.40700000000000e+01 1.40700000000000e+01 Au
v_sim-3.8.0/examples/demo.d3 0000664 0000000 0000000 00000010450 13701103005 0015617 0 ustar 00root root 0000000 0000000 Fichier Ni3Au l @Ni Au 0@0zG @0zG @0zG 0 `@zG@zG@zG@zG@zG@zG@zG@zG@zG@zG@zG@zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @$@$@$@$@$@$@$@$@$@,#
=p@,#
=p@,#
=p@,#
=p@,#
=p@,#
=p@,#
=p@,#
=p@,#
=p@zG@zG@zG@zG@zG@zG@zG@zG@zG@zG@zG@zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @( Q @ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ zG@ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @ Q @$@$@$@$@$@$@$@$@$@$@$@$@$@$@$@$@,#
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=p@,#
=p@,#
=p ` `@zG@zG@zG@zG@ zG@ zG@ zG@ zG@( Q @( Q @( Q @( Q @zG@zG@zG@zG@ zG@ zG@ zG@ zG@( Q @( Q @( Q @( Q @zG@zG@zG@zG@ zG@ zG@ zG@ zG@( Q @( Q @( Q @( Q @zG@zG@zG@ zG@ zG@ zG@( Q @( Q @( Q @zG@zG@zG@ zG@ zG@ zG@( Q @( Q @( Q @zG@zG@zG@ zG@ zG@ zG@( Q @( Q @( Q @zG@zG@zG@ zG@ zG@ zG@( Q @( Q @( Q @ zG@ zG@ zG@ Q @ Q @ Q @$@$@$@,#
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Ni 25.204908 48.225818 3.283000
Ni 28.361184 48.225818 3.283000
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309 0.153720000000000E-19 0.104163063898865E+03 0.314632923421369E+03
mi_magnet info sur ext, the_ext, phi_ext:
0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000
mi_magnet info sur anis, the_anis, phi_anis:
0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000
v_sim-3.8.0/examples/density-sih4.dat 0000664 0000000 0000000 00002266403 13701103005 0017476 0 ustar 00root root 0000000 0000000 Grid for testing
30 30 30
10. 0. 10.
0. 0. 10.
xyz periodic
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8.731497576473942E-7
9.817260510168E-7
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v_sim-3.8.0/examples/diff.ascii 0000664 0000000 0000000 00000025074 13701103005 0016375 0 ustar 00root root 0000000 0000000 # Fichier ascii standard : boite + x y z element
16.28940 0.000000E+00 16.28940
0.000000E+00 0.000000E+00 16.28940
#keyword: angstroem
# 217 (Nb atomes)
8.119324 8.146099 8.123883 Si
10.85920 10.85780 8.123933 Si
10.76350 8.060740 10.77760 Si
8.131874 10.88780 10.87450 Si
9.470533 9.540169 9.485503 Si
12.17690 12.24650 9.485553 Si
9.418084 12.29900 12.25770 Si
13.57240 8.144619 8.123933 Si
1.852515E-02 10.85630 8.130282 Si
1.217505E-02 8.112019 10.87680 Si
13.65630 10.95340 10.77760 Si
14.95430 9.460839 9.495132 Si
1.358984 12.21410 9.495293 Si
1.365974 9.494289 12.21010 Si
14.95080 12.23790 12.25460 Si
2.716214 8.141809 8.138383 Si
5.425764 10.86090 8.138323 Si
5.426774 8.144669 10.85350 Si
2.715474 10.85800 10.85360 Si
4.071014 9.501319 9.495613 Si
6.774474 12.22420 9.497883 Si
6.776434 9.508410 12.20950 Si
4.068954 12.21710 12.21320 Si
8.141603 13.57540 8.141923 Si
10.85610 1.850862E-03 8.138323 Si
10.82930 13.58520 10.87450 Si
8.135364 9.153512E-03 10.85530 Si
9.492914 14.94250 9.497833 Si
12.21570 1.356599 9.495613 Si
12.20860 14.94060 12.20950 Si
9.499954 1.358659 12.21320 Si
13.57090 13.59770 8.123883 Si
1.627031E-04 -3.387988E-03 8.139543 Si
-3.488620E-03 13.57220 10.84730 Si
13.57230 8.983433E-04 10.85350 Si
14.92780 14.93420 9.494233 Si
1.359094 1.351889 9.494443 Si
1.353374 14.92870 12.21050 Si
14.93180 1.354059 12.21310 Si
2.710924 13.57520 8.139703 Si
5.427934 16.28910 8.142403 Si
5.418464 13.58170 10.85530 Si
2.713144 -1.800458E-03 10.85430 Si
4.066834 14.93340 9.494713 Si
6.783634 1.360779 9.494713 Si
6.747224 14.96980 12.20780 Si
4.072284 1.355379 12.21120 Si
8.141873 2.716739 8.139703 Si
10.86070 5.409139 8.130282 Si
10.85900 2.712189 10.85360 Si
8.144834 5.431098 10.84730 Si
9.502964 4.068629 9.495343 Si
12.25620 6.762779 9.495132 Si
12.22280 4.061648 12.21010 Si
9.479154 6.766269 12.25470 Si
13.57520 2.711399 8.138383 Si
16.29020 5.426818 8.141763 Si
7.571180E-03 2.703139 10.85540 Si
13.60500 5.415439 10.87670 Si
14.93960 4.059159 9.497513 Si
1.368514 6.777489 9.497513 Si
1.398354 4.029309 12.20750 Si
15.02190 6.695098 12.26200 Si
2.714474 2.713139 8.142033 Si
5.431004 5.427449 8.139543 Si
5.429464 2.714519 10.85430 Si
2.724524 5.420099 10.85540 Si
4.075724 4.068529 9.494443 Si
6.782834 6.789178 9.494233 Si
6.788344 4.074239 12.21050 Si
4.073614 6.785219 12.21310 Si
8.124564 8.151229 13.57780 Si
10.76110 10.95590 13.64270 Si
10.86100 8.145519 -5.235760E-03 Si
8.135314 10.86620 -4.177410E-03 Si
9.482434 9.491799 14.94140 Si
12.22520 12.23460 14.94140 Si
12.21580 9.501219 1.352583 Si
9.500374 12.21670 1.351943 Si
13.67490 8.042059 13.63780 Si
1.640845E-02 10.85170 13.57670 Si
5.930730E-03 8.136259 -5.712020E-03 Si
13.57150 10.85600 -5.235760E-03 Si
14.94820 9.509579 14.93840 Si
1.361414 12.21730 14.93520 Si
1.358134 9.496609 1.352213 Si
14.92980 12.21430 1.354163 Si
2.717804 8.139959 13.57420 Si
5.424914 10.86240 13.57420 Si
5.425504 8.145099 16.29140 Si
2.716434 10.85730 1.273120E-03 Si
4.071284 9.501169 14.93070 Si
6.770664 12.22740 14.93480 Si
6.783154 9.505769 1.353483 Si
4.066784 12.21610 1.362583 Si
8.070534 13.64650 13.59130 Si
10.85460 2.750462E-03 13.57420 Si
10.85080 13.58180 -4.177410E-03 Si
8.141394 1.010604E-02 4.501100E-03 Si
9.489684 14.94640 14.93480 Si
12.21580 1.356329 14.93070 Si
12.21120 14.93390 1.353483 Si
9.500904 1.360829 1.362583 Si
13.56580 13.59240 13.57780 Si
16.28810 16.28620 13.57040 Si
16.28630 13.57160 16.28730 Si
13.57190 16.29150 16.29140 Si
14.93170 14.93670 14.93610 Si
1.357874 1.351359 14.92980 Si
1.353854 14.92820 1.357713 Si
14.93090 1.351729 1.363583 Si
2.711134 13.57350 13.56980 Si
5.412424 1.523904E-02 13.57560 Si
5.417504 13.57560 4.501100E-03 Si
2.711084 16.28530 16.28980 Si
4.066364 14.93220 14.92940 Si
6.784904 1.361259 14.92940 Si
6.782894 14.93420 1.353483 Si
4.071174 1.356439 1.354483 Si
8.143514 2.716479 13.56980 Si
10.86540 5.411209 13.57670 Si
10.85970 2.711239 1.273120E-03 Si
8.145473 5.430678 16.28730 Si
9.499743 4.066198 14.93520 Si
12.20740 6.768808 14.93850 Si
12.22040 4.069479 1.352263 Si
9.502754 6.787229 1.354223 Si
13.57700 2.709859 13.57420 Si
7.774005E-02 5.349928 13.59490 Si
16.29070 2.702029 16.29520 Si
13.58080 5.421689 -5.712020E-03 Si
14.94220 4.054399 14.93600 Si
1.373214 6.774838 14.93600 Si
1.359194 4.068419 1.354383 Si
14.93110 6.785899 1.351313 Si
2.732464 2.695149 13.57600 Si
5.430844 5.428928 13.57040 Si
5.431694 2.716529 16.28980 Si
2.725584 5.426339 16.29520 Si
4.076254 4.069798 14.92980 Si
6.780354 6.785269 14.93610 Si
6.788764 4.073759 1.357713 Si
4.075884 6.786119 1.363583 Si
8.143464 8.147899 2.708063 Si
10.85800 10.85900 2.710603 Si
10.85440 8.139799 5.424653 Si
8.140814 10.86030 5.422273 Si
9.500274 9.501799 4.068373 Si
12.21530 12.21670 4.068373 Si
12.21570 9.501319 6.765903 Si
9.496934 12.22010 6.775803 Si
13.57360 8.143399 2.710343 Si
-6.310629E-04 10.85430 2.708543 Si
16.29040 8.142659 5.423063 Si
13.57730 10.86260 5.424603 Si
14.93120 9.500479 4.068373 Si
1.351894 12.21180 4.070113 Si
1.366444 9.496609 6.772153 Si
14.93030 12.21540 6.789773 Si
2.712194 8.143189 2.711823 Si
5.428624 10.85920 2.712833 Si
5.422434 8.145409 5.417243 Si
2.717644 10.85690 5.419673 Si
4.069534 9.501269 4.061653 Si
6.784634 12.21850 4.068163 Si
6.772094 9.506619 6.768393 Si
4.068004 12.21630 6.782313 Si
8.141504 13.57550 2.708433 Si
10.85780 -1.006698E-03 2.712833 Si
10.85680 13.57630 5.422273 Si
8.142714 16.29000 5.427083 Si
9.498474 14.93240 4.068103 Si
12.21570 1.358079 4.061653 Si
12.21040 14.94490 6.768393 Si
9.500694 1.359619 6.782313 Si
13.56920 13.57360 2.708063 Si
16.28610 16.28250 2.717593 Si
-8.198300E-03 13.56600 5.427723 Si
13.57160 5.184682E-03 5.417243 Si
14.92640 14.92600 4.070113 Si
1.356074 1.354159 4.070333 Si
1.351364 14.92630 6.780293 Si
14.93070 1.353789 6.781883 Si
2.708434 13.57110 2.717113 Si
5.427564 16.28950 2.714103 Si
5.427084 13.57430 5.427083 Si
2.712194 16.28690 5.428353 Si
4.068844 14.93080 4.070113 Si
6.786224 1.358819 4.070113 Si
6.784324 14.93270 6.783213 Si
4.071284 1.356329 6.784163 Si
8.145944 2.719229 2.717113 Si
10.86270 5.428298 2.708543 Si
10.86010 2.709969 5.419673 Si
8.151084 5.435809 5.427723 Si
9.505244 4.075718 4.070113 Si
12.21650 6.785849 4.068423 Si
12.22040 4.061169 6.772153 Si
9.501694 6.786748 6.789773 Si
13.57380 2.715419 2.711823 Si
16.28960 5.427449 2.708913 Si
16.28880 2.712719 5.426823 Si
13.57430 5.426609 5.423063 Si
14.93250 4.070539 4.068423 Si
1.357074 6.784529 4.068423 Si
1.357974 4.069689 6.782943 Si
14.93480 6.782248 6.776063 Si
2.714844 2.712769 2.714203 Si
5.434544 5.430889 2.717593 Si
5.430154 2.715469 5.428353 Si
2.714894 5.428248 5.426823 Si
4.073454 4.071538 4.070273 Si
6.790984 6.790558 4.070113 Si
6.790724 4.076299 6.780293 Si
4.073824 6.786269 6.781883 Si
11.36820 10.34880 11.47930 Si
13.08220 8.634739 11.45930 Ge
v_sim-3.8.0/examples/diff.dat 0000664 0000000 0000000 00000011215 13701103005 0016045 0 ustar 00root root 0000000 0000000 # Data file to be associated to a coordinate file.
6.570164E-03 19070
2.974598E-03 21796
1.731830E-02 8592
2.430072E-03 11318
1.223075E-02 14044
1.224811E-02 16769
3.805334E-03 19495
1.294667E-03 22221
3.690429E-03 24947
9.115873E-04 27673
1.730585E-02 30399
6.334600E-03 356
2.171126E-03 3082
3.281970E-04 5808
3.891863E-03 8534
4.806420E-04 11260
1.183936E-03 13986
6.233510E-04 16711
5.197012E-04 19437
6.011208E-04 22163
1.800709E-03 24889
8.525641E-04 27615
4.560292E-04 30341
9.893049E-04 298
1.161778E-03 3024
2.435714E-03 5750
1.006440E-03 8476
1.853548E-03 11202
6.038504E-04 13928
9.035654E-04 16653
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6.674202E-03 6175
8.742520E-04 8901
2.610827E-03 11627
5.939400E-04 14353
1.292323E-03 17079
2.969896E-04 19805
1.738480E-03 22530
2.903526E-04 25256
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3.666771E-03 19747
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v_sim-3.8.0/examples/planes.xml 0000664 0000000 0000000 00000000747 13701103005 0016457 0 ustar 00root root 0000000 0000000
v_sim-3.8.0/examples/test_isosurfaces.ascii 0000664 0000000 0000000 00000003171 13701103005 0021044 0 ustar 00root root 0000000 0000000 sample atomic file: see movie.datafilm bottom
4.1213 -2.3795 4.7589
0 0 12.991
0 0 1.92267 Al
1.9544 1.5863 2.40767 Al
0 0 4.57284 Al
1.9544 1.5863 6.25301 Al
0.693276 1.5863 1.08258 O
-0.728113 1.45622 3.24775 O
1.26113 0 3.24775 O
1.20886 3.30268 3.24775 O
0.515588 1.71638 5.41292 O
0 0 8.41818 Al
1.9544 1.5863 8.90317 Al
0 0 11.0683 Al
1.9544 1.5863 12.7485 Al
1.22629 3.04253 7.57809 O
1.42139 0.130077 7.57809 O
0.533015 1.45622 9.74326 O
-0.74554 1.71638 11.9084 O
1.0486 3.1726 11.9084 O
-2.37945 4.7589 1.92267 Al
-2.37945 4.7589 4.57284 Al
-1.11833 4.7589 3.24775 O
-1.47365 3.1726 5.41292 O
-2.37945 4.7589 8.41818 Al
-2.37945 4.7589 11.0683 Al
-1.65134 3.30268 9.74326 O
-0.940639 4.62883 11.9084 O
4.12133 0 1.92267 Al
4.12133 0 4.57284 Al
2.68252 0.130077 1.08258 O
3.39322 1.45622 3.24775 O
4.12133 0 8.41818 Al
4.12133 0 11.0683 Al
3.21553 1.5863 7.57809 O
2.8602 0 9.74326 O
-0.212526 3.1726 0.242499 Al
1.74188 4.7589 1.92267 Al
-0.212526 3.1726 4.08784 Al
1.74188 4.7589 4.57284 Al
2.48742 3.04253 1.08258 O
0.320489 4.62883 5.41292 O
-0.212526 3.1726 6.738 Al
1.74188 4.7589 8.41818 Al
-0.212526 3.1726 10.5833 Al
1.74188 4.7589 11.0683 Al
2.46999 3.30268 9.74326 O
0.48075 4.7589 9.74326 O
v_sim-3.8.0/examples/test_isosurfaces.surf 0000664 0000000 0000000 00000627244 13701103005 0020750 0 ustar 00root root 0000000 0000000 sample surfaces file: see movie.datafilm
4.1213 -2.3795 4.7589
0 0 12.991
4 3400 3797
# First surface
# potentialValue 2.345e-2
surface_Al2O3_1
1510 1677
4 1 3 4 2
4 1 5 6 2
4 3 7 8 4
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2.902 2.004 12.463 0.399 -0.855 0.331
2.833 2.143 8.205 0.105 -0.990 -0.095
2.891 2.026 12.307 0.352 -0.793 0.497
2.597 2.616 0.684 0.375 0.536 0.756
2.527 2.755 0.453 0.379 0.429 0.820
2.647 2.514 1.367 0.462 0.883 -0.085
2.527 2.755 1.846 0.588 0.646 -0.486
2.443 2.755 5.470 0.803 0.582 0.128
2.559 2.690 5.470 0.743 0.659 0.121
2.527 2.755 5.356 0.763 0.629 0.151
2.527 2.755 5.813 0.771 0.636 -0.044
2.523 2.755 10.256 0.563 0.827 -0.014
2.527 2.754 10.256 0.561 0.828 -0.014
2.527 2.755 10.253 0.561 0.828 -0.013
2.527 2.755 10.259 0.561 0.828 -0.014
2.402 3.006 0.273 0.423 0.083 0.902
2.402 3.006 1.940 0.490 0.111 -0.865
2.198 3.006 5.470 0.990 0.054 0.127
2.402 3.006 5.079 0.912 0.226 0.343
2.329 3.006 6.154 0.877 0.111 -0.468
2.466 2.878 6.154 0.822 0.356 -0.445
2.402 3.006 6.270 0.842 0.156 -0.517
2.402 3.006 9.717 0.698 0.537 0.473
2.402 3.006 10.778 0.716 0.552 -0.428
2.070 3.256 0.684 0.437 -0.349 0.829
2.276 3.256 0.330 0.345 -0.280 0.896
2.276 3.256 1.914 0.522 -0.384 -0.762
2.099 3.256 5.470 0.938 -0.326 0.117
2.276 3.256 5.086 0.886 -0.284 0.367
2.243 3.256 6.154 0.784 -0.356 -0.509
2.276 3.256 6.216 0.773 -0.346 -0.532
2.276 3.256 9.632 0.568 0.061 0.821
2.276 3.256 10.877 0.595 0.099 -0.798
2.158 3.492 0.684 0.147 -0.561 0.815
1.988 3.507 1.367 0.390 -0.915 -0.105
2.151 3.507 0.732 0.142 -0.647 0.749
2.151 3.507 1.698 0.290 -0.920 -0.264
2.011 3.507 3.419 -0.808 0.589 0.005
2.114 3.507 5.470 0.554 -0.825 0.115
2.151 3.507 5.388 0.542 -0.828 0.142
2.252 3.306 6.154 0.753 -0.411 -0.515
2.151 3.507 5.635 0.545 -0.838 0.032
2.151 3.507 9.668 0.607 -0.383 0.696
2.151 3.507 10.848 0.613 -0.359 -0.704
2.069 3.671 1.367 0.204 -0.974 -0.094
1.956 3.757 3.419 -0.994 0.107 0.011
2.128 3.552 5.470 0.527 -0.842 0.112
1.916 3.757 10.256 0.356 -0.935 0.005
2.026 3.757 9.970 0.322 -0.938 0.128
2.026 3.757 10.549 0.324 -0.938 -0.126
1.770 4.007 3.419 -0.906 -0.424 0.004
1.966 3.876 10.256 0.277 -0.961 0.004
3.724 0.795 3.419 0.409 0.913 0.000
3.620 1.002 2.900 0.413 0.819 0.399
3.620 1.002 3.932 0.421 0.814 -0.401
3.540 1.002 8.205 0.389 0.919 -0.069
3.495 1.252 2.748 0.214 0.259 0.942
3.495 1.252 4.079 0.238 0.223 -0.945
3.556 1.130 7.521 0.227 0.885 0.406
3.495 1.252 7.300 0.217 0.844 0.491
3.618 1.007 8.205 0.295 0.953 -0.068
3.495 1.252 8.700 0.150 0.772 -0.618
3.576 1.091 12.307 0.517 0.762 0.389
3.495 1.252 11.998 0.537 0.694 0.480
3.495 1.252 12.935 0.422 0.639 -0.643
3.314 1.503 2.735 0.226 -0.079 0.971
3.429 1.384 2.735 0.213 0.093 0.973
3.370 1.503 2.689 0.206 -0.063 0.977
3.370 1.503 4.091 0.239 -0.111 -0.965
3.370 1.503 7.050 0.222 0.394 0.892
3.370 1.503 8.795 -0.070 0.231 -0.970
3.370 1.503 11.769 0.491 0.275 0.827
3.488 1.267 12.991 0.374 0.542 -0.753
3.337 1.568 2.735 0.167 -0.139 0.976
3.245 1.753 2.775 0.153 -0.428 0.891
3.245 1.753 4.036 0.300 -0.448 -0.842
3.245 1.753 7.040 0.200 -0.297 0.934
3.245 1.753 8.803 -0.085 -0.161 -0.983
3.245 1.753 11.747 0.428 -0.115 0.897
2.989 2.004 3.419 -0.025 -1.000 -0.017
3.119 2.004 3.131 -0.079 -0.993 0.092
3.119 2.004 3.680 -0.060 -0.993 -0.101
2.908 2.004 7.521 0.105 -0.922 0.373
3.119 2.004 7.240 0.009 -0.836 0.549
3.119 2.004 8.715 0.151 -0.757 -0.636
3.119 2.004 11.862 0.377 -0.605 0.701
2.968 2.004 12.991 0.273 -0.569 -0.776
3.067 2.109 3.419 -0.074 -0.997 -0.012
3.042 2.159 7.521 -0.037 -0.924 0.379
3.000 2.243 8.205 -0.172 -0.982 -0.081
3.005 2.233 12.307 0.087 -0.908 0.409
3.048 2.147 12.991 0.148 -0.618 -0.772
2.804 2.635 0.684 0.177 0.644 0.744
2.744 2.755 0.461 0.168 0.578 0.798
2.852 2.538 1.367 0.239 0.967 -0.089
2.744 2.755 1.833 0.137 0.858 -0.495
2.806 2.631 5.470 0.529 0.843 0.100
2.744 2.755 5.215 0.566 0.805 0.179
2.744 2.755 6.110 0.518 0.805 -0.291
2.542 2.755 10.256 0.548 0.837 -0.013
2.618 3.006 0.216 0.153 0.235 0.960
2.618 3.006 1.956 -0.027 0.218 -0.976
2.618 3.006 4.939 0.648 0.391 0.653
2.739 2.765 6.154 0.521 0.775 -0.357
2.618 3.006 6.485 0.660 0.394 -0.640
2.741 2.760 10.256 0.378 0.926 -0.006
2.618 3.006 9.681 0.318 0.675 0.665
2.618 3.006 10.825 0.384 0.679 -0.626
2.493 3.256 0.203 0.159 -0.172 0.972
2.493 3.256 1.954 -0.106 -0.178 -0.978
2.493 3.256 4.907 0.572 -0.101 0.814
2.493 3.256 6.537 0.673 -0.157 -0.723
2.493 3.256 9.589 0.214 0.174 0.961
2.493 3.256 10.924 0.268 0.195 -0.943
2.169 3.507 0.684 0.112 -0.580 0.807
2.368 3.507 0.401 0.049 -0.524 0.851
2.368 3.507 1.885 0.236 -0.664 -0.709
2.368 3.507 4.997 0.535 -0.665 0.522
2.264 3.507 6.154 0.452 -0.746 -0.490
2.368 3.507 6.336 0.414 -0.719 -0.558
2.368 3.507 9.587 0.224 -0.156 0.962
2.368 3.507 10.930 0.247 -0.142 -0.958
2.290 3.662 0.684 -0.002 -0.595 0.804
2.209 3.757 1.367 -0.153 -0.986 -0.072
2.243 3.757 1.263 -0.168 -0.986 0.009
2.243 3.757 1.421 -0.171 -0.982 -0.082
2.239 3.757 5.470 0.082 -0.993 0.083
2.243 3.757 5.462 0.080 -0.993 0.085
2.314 3.615 6.154 0.356 -0.801 -0.481
2.243 3.757 5.485 0.080 -0.994 0.078
2.243 3.757 9.665 0.368 -0.591 0.717
2.243 3.757 10.853 0.353 -0.589 -0.727
2.230 3.783 1.367 -0.166 -0.984 -0.071
2.241 3.761 5.470 0.080 -0.993 0.083
2.105 4.007 10.256 -0.098 -0.995 0.002
2.118 4.007 10.226 -0.103 -0.995 0.009
2.118 4.007 10.287 -0.103 -0.995 -0.004
2.112 4.019 10.256 -0.103 -0.995 0.002
surface_Al2O3_2
922 1037
4 1 3 4 2
4 1 5 6 2
5 7 9 4 3 8
5 7 10 6 5 8
3 11 12 13
5 11 16 15 14 12
4 14 17 18 15
4 19 21 22 20
5 23 25 20 19 24
5 7 9 28 27 26
5 7 10 30 29 26
5 11 13 32 33 31
3 11 31 16
4 17 34 35 18
4 21 36 37 22
3 23 38 25
4 27 39 40 28
4 29 41 42 30
4 43 32 33 44
4 43 45 46 44
4 34 47 48 35
4 36 49 50 37
4 51 39 40 52
4 51 41 42 52
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4 53 47 48 54
5 55 57 50 49 56
5 55 60 59 58 56
3 55 61 57
3 55 61 60
3 62 63 64
5 62 67 66 65 63
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3 76 77 78
3 76 77 79
5 62 64 81 82 80
3 62 80 67
4 68 83 84 69
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4 87 89 90 88
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5 76 79 94 95 91
5 96 98 81 82 97
3 96 97 99
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3 96 110 98
5 96 99 112 111 110
4 111 100 101 112
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4 116 104 105 117
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3 113 124 115
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3 125 129 127
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3 130 2 4
3 130 2 6
5 130 4 9 132 131
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6 138 44 46 147 146 139
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5 159 160 157 67 80
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3 319 320 321
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6 369 381 383 382 310 300
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3 463 397 398
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3 488 426 427
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6 488 491 494 493 436 428
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3 500 451 442
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3 520 464 465
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3 521 475 467
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3 541 511 497
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4 581 584 591 589
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3 592 593 595
3 596 597 598
6 596 597 600 599 553 554
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3 605 606 607
3 608 609 610
3 608 609 611
3 599 612 600
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3 613 614 615
3 613 614 616
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3 617 618 620
3 621 622 623
6 621 622 615 613 561 562
5 613 616 624 563 561
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4 621 623 631 630
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5 643 646 645 580 579
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3 658 659 660
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3 663 597 600
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4 606 607 673 671
5 674 676 675 610 609
5 674 678 677 611 609
3 663 679 665
6 663 679 681 680 612 600
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3 668 683 670
3 668 683 672
3 674 684 676
3 674 684 678
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3 680 685 682
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3 707 714 708
3 707 714 709
5 715 716 710 642 645
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3 711 719 712
3 711 719 713
3 715 720 716
3 715 720 718
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4 671 673 743 741
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4 683 672 742 751
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3 752 756 753
3 752 756 754
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3 757 686 688
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3 765 695 696
3 765 695 697
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5 765 696 702 771 770
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4 699 705 774 767
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3 775 706 708
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3 775 781 776
5 775 708 714 782 781
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4 720 718 785 787
3 788 721 722
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surface_Al2O3_3
604 678
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3.405 1.433 12.307 0.691 0.474 0.546
3.370 1.503 12.194 0.696 0.395 0.599
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2.243 3.757 10.306 0.659 -0.752 -0.020
2.232 3.778 10.256 0.632 -0.775 0.002
surface_Al2O3_4
364 405
3 1 2 3
3 1 2 4
6 1 3 6 5 8 7
6 1 4 6 5 9 7
3 10 11 12
3 10 11 13
5 5 8 16 15 14
5 5 9 18 17 14
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v_sim-3.8.0/examples/values.xml 0000664 0000000 0000000 00000001453 13701103005 0016467 0 ustar 00root root 0000000 0000000
v_sim-3.8.0/lib/ 0000775 0000000 0000000 00000000000 13701103005 0013373 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/lib/Makefile.am 0000664 0000000 0000000 00000000032 13701103005 0015422 0 ustar 00root root 0000000 0000000 SUBDIRS = plug-ins python
v_sim-3.8.0/lib/plug-ins/ 0000775 0000000 0000000 00000000000 13701103005 0015131 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/lib/plug-ins/Makefile.am 0000664 0000000 0000000 00000000202 13701103005 0017157 0 ustar 00root root 0000000 0000000 SUBDIRS = nanoquanta-netcdf \
OpenBabel-wrapper \
xsf \
cube \
abinit \
python-gi \
archives \
bigdft \
fpcrystal \
msym
v_sim-3.8.0/lib/plug-ins/OpenBabel-wrapper/ 0000775 0000000 0000000 00000000000 13701103005 0020436 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/lib/plug-ins/OpenBabel-wrapper/Makefile.am 0000664 0000000 0000000 00000001211 13701103005 0022465 0 ustar 00root root 0000000 0000000 ## Process this file with automake to produce Makefile.in
vpath %.h $(top_srcdir)/src
libobloader_la_SOURCES = ob_basic.cpp
libobloader_la_LDFLAGS = -module -version-info $(lib_v_sim_version)
libobloader_la_LIBADD = $(top_builddir)/src/libv_sim-3.la \
$(OPENBABEL_LIBS) @GLIB_LIBS@
if HAVE_OPENBABEL
OB_LIB = libobloader.la
OB_PIX = openbabel.png
endif
v_simplugins_LTLIBRARIES = \
$(OB_LIB)
AM_CPPFLAGS = \
-Wno-variadic-macros \
-I$(top_srcdir)/src \
$(OPENBABEL_CFLAGS) \
@GLIB_CFLAGS@
if PLATFORM_WIN32
cflagWin = -mms-bitfields -mno-cygwin
endif
AM_CXXFLAGS = $(cflagWin)
v_simpixmaps_DATA = $(OB_PIX)
EXTRA_DIST = openbabel.png
v_sim-3.8.0/lib/plug-ins/OpenBabel-wrapper/ob_basic.cpp 0000664 0000000 0000000 00000033622 13701103005 0022711 0 ustar 00root root 0000000 0000000 #pragma GCC diagnostic push
#pragma GCC diagnostic ignored "-Wunused-parameter"
#pragma GCC diagnostic ignored "-Wpedantic"
#pragma GCC diagnostic ignored "-Wlong-long"
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#pragma GCC diagnostic pop
using namespace OpenBabel;
extern "C"
{
gboolean obloaderInit();
const char* obloaderGet_description();
const char* obloaderGet_authors();
const char* obloaderGet_icon();
}
#define OPENBABEL_DESCRIPTION _("" \
"This plug-in wraps the OpenBabel \n" \
"library (visit the home page at URL\n" \
"http://www.openbabel.org .")
#define OPENBABEL_AUTHORS _("Caliste Damien:\n wrapper.")
/* Local variables. */
static gchar *iconPath;
static VisuDataLoader *obLoader = NULL;
/* Local methods. */
static gboolean saveOpenBabelFile(VisuDumpData *format, const char* filename,
VisuData *dataObj, GError **error);
static gboolean loadOpenBabelFile(VisuDataLoader *self, VisuDataLoadable *data,
guint type, guint nSet,
GCancellable *cancel, GError **error);
VisuDataLoader* visu_data_loader_babel_getStatic(void)
{
return obLoader;
}
/* Required methods for a loadable module. */
gboolean obloaderInit()
{
const gchar *type[] = {(char*)0};
const gchar *typeOut[] = {(char*)"*.cif", (char*)"*.cml", (char*)"*.dmol", (char*)0};
VisuDumpData *dump;
DBG_fprintf(stderr, "OpenBabel: loading plug-in 'openbabel'...\n");
obLoader = visu_data_loader_new(_("OpenBabel known formats"), type,
FALSE, loadOpenBabelFile, 75);
tool_file_format_addPropertyBoolean(TOOL_FILE_FORMAT(obLoader),
"add-hydrogens", _("Add implicit hydrogens"),
TRUE);
visu_data_atomic_class_addLoader(obLoader);
iconPath = g_build_filename(V_SIM_PIXMAPS_DIR, "openbabel.png", NULL);
/* Declare the output using OpenBabel. */
dump = visu_dump_data_new(_("OpenBabel output formats"), typeOut, saveOpenBabelFile);
g_object_set(G_OBJECT(dump), "ignore-type", TRUE, NULL);
return TRUE;
}
const char* obloaderGet_description()
{
return OPENBABEL_DESCRIPTION;
}
const char* obloaderGet_authors()
{
return OPENBABEL_AUTHORS;
}
const char* obloaderGet_icon()
{
return (char*)iconPath;
}
static gboolean loadOpenBabelFile(VisuDataLoader *self, VisuDataLoadable *data,
guint type, guint nSet _U_,
GCancellable *cancel _U_, GError **error)
{
OpenBabel::OBMol mol;
OpenBabel::OBFormat *pFormat, *xyzFormat;
bool res;
std::ifstream fin(visu_data_loadable_getFilename(data, type));
std::istream* pIn = &fin;
OpenBabel::OBConversion conv(pIn, NULL);
VisuDataLoaderIter *iter;
int i, j;
VisuElement *ele1, *ele2;
OpenBabel::OBUnitCell *uc;
double rprimdFull[9], rprimd[3][3];
double eleRGB[3];
float xyz[3], xyz0[3], red[3], rgba[4], length, lengthMin, lengthMax;
VisuPairSet *pairs;
VisuPairLink *link;
gchar *infoUTF8;
double vect[3], radius;
gboolean newEle;
VisuBox *box;
VisuElementAtomic *renderer;
VisuNodeValues *vals, *hc;
GValue hv = G_VALUE_INIT;
g_return_val_if_fail(error && *error == (GError*)0, FALSE);
/* Try to guess the file format. */
DBG_fprintf(stderr, "Open Babel: try to guess the file format of '%s'.\n",
visu_data_loadable_getFilename(data, type));
pFormat = conv.FormatFromExt(visu_data_loadable_getFilename(data, type));
if (!pFormat)
{
*error = g_error_new(VISU_DATA_LOADABLE_ERROR, DATA_LOADABLE_ERROR_FORMAT,
_("'%s' doesn't match any file format."),
visu_data_loadable_getFilename(data, type));
return FALSE;
}
if ( pFormat->Flags() & NOTREADABLE )
{
*error = g_error_new(VISU_DATA_LOADABLE_ERROR, DATA_LOADABLE_ERROR_FORMAT,
_("format of '%s' is not a readable one."),
visu_data_loadable_getFilename(data, type));
return FALSE;
}
/* Exclude the xyz file format since V_Sim handles it natively. */
xyzFormat = conv.FindFormat("xyz");
if (xyzFormat == pFormat)
{
DBG_fprintf(stderr, "OpenBabel: skip XYZ format.\n");
return FALSE;
}
DBG_fprintf(stderr, " | set format %p.\n", (gpointer)pFormat);
DBG_fprintf(stderr, " | format description\n%s\n", pFormat->Description());
conv.SetInFormat(pFormat);
/* Read the file. */
DBG_fprintf(stderr, "Open Babel: read the file.\n");
res = conv.Read(&mol);
fin.close();
DBG_fprintf(stderr, " | read OK.\n");
if (!res)
{
*error = g_error_new(VISU_DATA_LOADABLE_ERROR, DATA_LOADABLE_ERROR_FORMAT,
_("The given file doesn't match the format '%s'."),
tool_file_format_getName(TOOL_FILE_FORMAT(self)));
return FALSE;
}
if (tool_file_format_getPropertyBoolean(TOOL_FILE_FORMAT(self), "add-hydrogens"))
mol.AddHydrogens();
/* Store if the file is periodic or not. */
uc = (OBUnitCell*)mol.GetData(OBGenericDataType::UnitCell);
if (uc)
{
DBG_fprintf(stderr, "OpenBabel: file has periodic conditions.\n");
uc->GetCellMatrix().GetArray(rprimdFull);
for (i = 0; i < 3; i++)
{
for (j = 0; j < 3; j++)
rprimd[i][j] = rprimdFull[i * 3 + j];
DBG_fprintf(stderr, " | ( %g , %g , %g )\n",
rprimd[0][i], rprimd[1][i], rprimd[2][i]);
}
box = visu_box_new_full(rprimd, VISU_BOX_PERIODIC);
if (visu_box_getGeometry(box, VISU_BOX_DXX) == G_MAXFLOAT)
{
*error = g_error_new(VISU_DATA_LOADABLE_ERROR, DATA_LOADABLE_ERROR_FORMAT,
_("Wrong OpenBabel format, basis-set is degenerated.\n"));
g_object_unref(box);
return TRUE;
}
visu_boxed_setBox(VISU_BOXED(data), VISU_BOXED(box));
g_object_unref(box);
uc->GetOffset().Get(vect);
uc->FillUnitCell(&mol);
}
else
{
DBG_fprintf(stderr, "OpenBabel: file has no periodic conditions.\n");
for (i = 0; i < 3; i++)
vect[i] = 0.;
box = (VisuBox*)0;
}
DBG_fprintf(stderr, "OpenBabel: first pass to find Elements.\n");
iter = visu_data_loader_iter_new();
for (OpenBabel::OBMolAtomIter a(mol); a; ++a)
{
ele1 = visu_element_retrieveFromName(OBElements::GetSymbol(a->GetAtomicNum()), &newEle);
visu_data_loader_iter_addNode(iter, ele1);
if (newEle)
{
renderer = visu_element_atomic_getFromPool(ele1);
// We use the standard OB colours.
OBElements::GetRGB(a->GetAtomicNum(), eleRGB, eleRGB + 1, eleRGB + 2);
rgba[0] = eleRGB[0];
rgba[1] = eleRGB[1];
rgba[2] = eleRGB[2];
rgba[3] = 1.f;
visu_element_renderer_setColor(VISU_ELEMENT_RENDERER(renderer),
tool_color_addFloatRGBA(rgba, (int*)0));
// We use standard radius for element.
radius = OBElements::GetCovalentRad(a->GetAtomicNum());
visu_element_atomic_setRadius(renderer, radius);
}
}
visu_data_loader_iter_allocate(iter, VISU_NODE_ARRAY(data));
visu_data_loader_iter_unref(iter);
vals = (VisuNodeValues*)0;
hc = (VisuNodeValues*)0;
g_value_init(&hv, G_TYPE_INT);
/* Stores coordinates. */
FOR_ATOMS_OF_MOL(a,&mol)
{
VisuNode *node;
xyz0[0] = xyz[0] = (float)a->GetX() + vect[0];
xyz0[1] = xyz[1] = (float)a->GetY() + vect[1];
xyz0[2] = xyz[2] = (float)a->GetZ() + vect[2];
if (uc)
{
visu_box_convertFullToCell(box, xyz, xyz0);
visu_box_convertXYZtoBoxCoordinates(box, red, xyz);
if (red[0] > 1 - 1e-6 ||
red[1] > 1 - 1e-6 ||
red[2] > 1 - 1e-6)
continue;
}
ele1 = visu_element_lookup(OBElements::GetSymbol(a->GetAtomicNum()));
node = visu_data_addNodeFromElement(VISU_DATA(data), ele1, xyz, FALSE);
OpenBabel::OBResidue *residue = a->GetResidue();
if (residue)
{
VisuNodeFragment frag;
if (!vals)
{
vals = VISU_NODE_VALUES
(visu_node_values_frag_new(VISU_NODE_ARRAY(data),
_("Fragment")));
visu_data_addNodeProperties(VISU_DATA(data), vals);
}
frag.label = (char*)residue->GetName().c_str();
frag.id = residue->GetNum();
visu_node_values_frag_setAt(VISU_NODE_VALUES_FRAG(vals), node, &frag);
}
if (a->GetImplicitHCount())
{
if (!hc)
{
hc = visu_node_values_new(VISU_NODE_ARRAY(data),
_("Implicit H"), G_TYPE_INT, 1);
visu_data_addNodeProperties(VISU_DATA(data), hc);
}
g_value_set_int(&hv, a->GetImplicitHCount());
visu_node_values_setAt(hc, node, &hv);
}
}
if (!uc)
box = visu_data_setTightBox(VISU_DATA(data));
/* Set the bonds, if any. */
pairs = visu_pair_set_new();
visu_pair_set_setModel(pairs, VISU_DATA(data));
FOR_BONDS_OF_MOL(b, &mol)
{
ele1 = visu_element_lookup(OBElements::GetSymbol(b->GetBeginAtom()->GetAtomicNum()));
ele2 = visu_element_lookup(OBElements::GetSymbol(b->GetEndAtom()->GetAtomicNum()));
link = visu_pair_getNthLink(visu_pair_set_get(pairs, ele1, ele2), 0);
lengthMin = visu_pair_link_getDistance(link, VISU_DISTANCE_MIN);
lengthMax = visu_pair_link_getDistance(link, VISU_DISTANCE_MAX);
length = (float)b->GetLength();
if (lengthMax < length)
visu_pair_link_setDistance(link, length, VISU_DISTANCE_MAX);
if (lengthMin > length || lengthMin == 0.)
visu_pair_link_setDistance(link, length, VISU_DISTANCE_MIN);
}
g_object_unref(pairs);
/* Set the commentary. */
if (mol.GetTitle())
{
infoUTF8 = g_locale_to_utf8(mol.GetTitle(), -1, NULL, NULL, NULL);
if (infoUTF8)
{
visu_data_setDescription(VISU_DATA(data), infoUTF8);
g_free(infoUTF8);
}
else
{
g_warning("Can't convert '%s' to UTF8.\n", mol.GetTitle());
}
}
return TRUE;
}
static gboolean saveOpenBabelFile(VisuDumpData *format _U_, const char* filename,
VisuData *dataObj, GError **error)
{
std::ofstream fout(filename);
std::ostream* pOut = &fout;
OpenBabel::OBConversion conv(NULL, pOut);
OpenBabel::OBFormat *pFormat;
OpenBabel::OBMol *mol;
OpenBabel::OBAtom *atom;
OpenBabel::OBResidue *residue;
OpenBabel::OBUnitCell *cell;
OpenBabel::vector3 a(0.,0.,0.), b(0.,0.,0.), c(0.,0.,0.);
VisuNodeArrayIter iter;
float coord[3];
bool res;
const gchar *comment;
double matrix[3][3];
VisuNodeValuesFrag *frags;
const VisuNodeFragment *frag;
/* Try to guess the file format. */
DBG_fprintf(stderr, "Open Babel: try to guess the fileformat of '%s'.\n", filename);
pFormat = conv.FormatFromExt(filename);
if (!pFormat)
{
*error = g_error_new(VISU_DUMP_ERROR, DUMP_ERROR_FILE,
_("'%s' doesn't match any file format."), filename);
fout.close();
return FALSE;
}
if ( pFormat->Flags() & NOTWRITABLE )
{
*error = g_error_new(VISU_DUMP_ERROR, DUMP_ERROR_FILE,
_("format of '%s' is not a readable one."), filename);
fout.close();
return FALSE;
}
DBG_fprintf(stderr, " | set format %p.\n", (gpointer)pFormat);
DBG_fprintf(stderr, " | format description\n%s\n", pFormat->Description());
conv.SetOutFormat(pFormat);
/* Create a new OpenBabel object. */
mol = new OpenBabel::OBMol;
comment = visu_data_getDescription(dataObj);
if (comment)
mol->SetTitle(comment);
if (visu_box_getBoundary(visu_boxed_getBox(VISU_BOXED(dataObj))) != VISU_BOX_FREE)
{
cell = new OpenBabel::OBUnitCell;
visu_box_getCellMatrix(visu_boxed_getBox(VISU_BOXED(dataObj)), matrix);
a.Set(matrix[0]);
b.Set(matrix[1]);
c.Set(matrix[2]);
cell->SetData(a, b, c);
mol->SetData(cell);
}
frags = VISU_NODE_VALUES_FRAG(visu_data_getNodeProperties(dataObj, _("Fragment")));
visu_node_array_iter_new(VISU_NODE_ARRAY(dataObj), &iter);
mol->ReserveAtoms(iter.nAllStoredNodes);
for (visu_node_array_iterStart(VISU_NODE_ARRAY(dataObj), &iter); iter.node;
visu_node_array_iterNext(VISU_NODE_ARRAY(dataObj), &iter))
{
atom = mol->NewAtom();
atom->SetAtomicNum(OBElements::GetAtomicNum(iter.element->name));
visu_data_getNodePosition(dataObj, iter.node, coord);
atom->SetVector((double)coord[0], (double)coord[1], (double)coord[2]);
if (frags && (frag = visu_node_values_frag_getAt(frags, iter.node)))
{
residue = NULL;
FOR_RESIDUES_OF_MOL(r, mol)
if (r->GetName() == frag->label && guint(r->GetNum()) == frag->id)
{
residue = &(*r);
break;
}
if (!residue)
{
residue = mol->NewResidue();
residue->SetName(frag->label);
residue->SetNum(frag->id);
}
residue->AddAtom(atom);
}
}
DBG_fprintf(stderr, "Open Babel: calling write routine.\n");
res = conv.Write(mol);
DBG_fprintf(stderr, "Open Babel: free memory.\n");
delete mol;
fout.close();
if (!res)
{
*error = g_error_new(VISU_DUMP_ERROR, DUMP_ERROR_FILE,
_("Unable to write the file."));
return FALSE;
}
DBG_fprintf(stderr, "Open Babel: write succeed.\n");
return TRUE;
}
v_sim-3.8.0/lib/plug-ins/OpenBabel-wrapper/openbabel.png 0000664 0000000 0000000 00000005417 13701103005 0023102 0 ustar 00root root 0000000 0000000 PNG
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%%(\Mg2 _)i"i IENDB` v_sim-3.8.0/lib/plug-ins/README 0000664 0000000 0000000 00000001254 13701103005 0016013 0 ustar 00root root 0000000 0000000 In each directory, a dynamic loadable library is built (.so under most Unix and .dll on Windows). All these library must have the following functions :
- gboolean Init();
When V_Sim is started, it scans the directory where loadable modules are stored and proposes to the user the possibility to load the plug-in, calling this method. For example, if the plug-in brings new file formats for loading, it can add its new ones using appropriated methods from V_Sim.
- const gchar* Get_description();
This method returns a short text describing the plug-in. This text is own by the plug-in and will not be altered by C_Sim. It must be in UTF-8.
v_sim-3.8.0/lib/plug-ins/abinit/ 0000775 0000000 0000000 00000000000 13701103005 0016377 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/lib/plug-ins/abinit/Makefile.am 0000664 0000000 0000000 00000007776 13701103005 0020454 0 ustar 00root root 0000000 0000000 ## Process this file with automake to produce Makefile.in
vpath %.h $(top_srcdir)/src
if PLATFORM_WIN32
cflagWin = -mms-bitfields -mno-cygwin
endif
ABINIT_MISC_SOURCES = defs_basis.F90 m_profiling_abi.F90 interfaces_32_util.F90 mati3det.F90 mati3inv.F90 metric.F90 m_errors.F90 m_xmpi.F90 m_io_tools.F90 m_fstrings.F90 m_build_info.F90 m_cppopts_dumper.F90 interfaces_14_hidewrite.F90 interfaces_16_hideleave.F90 matr3inv.F90 m_numeric_tools.F90 m_linalg_interfaces.F90 interfaces_28_numeric_noabirule.F90 coeffs_gausslegint.F90 abi_common.h
ABINIT_SYMMETRY_SOURCES = ab7_symmetry.fortran.h m_ab7_symmetry.F90 interfaces_41_geometry.F90 spgdata.F90 symanal.F90 symatm.F90 symcharac.F90 symfind.F90 symlatt.F90 chkprimit.F90 getptgroupma.F90 holocell.F90 smallprim.F90 symaxes.F90 symbrav.F90 symchk.F90 symplanes.F90 symptgroup.F90 symrelrot.F90 symspgr.F90 symdet.F90 symlist_bcc.F90 symlist_fcc.F90 symlist_others.F90 symlist_prim.F90 xred2xcart.F90
noinst_LIBRARIES = libabfork.a
libabfork_a_SOURCES = $(ABINIT_MISC_SOURCES) $(ABINIT_SYMMETRY_SOURCES)
AM_FCFLAGS = -fPIC
libabinit_la_SOURCES = ab7_base.h ab7_base.c ab7_symmetry.c ab7_symmetry.h abinit.c abinit.h ab_symmetry.h ab_symmetry.c
libabinit_la_LIBADD = $(top_builddir)/src/libv_sim-3.la libabfork.a \
@GLIB_LIBS@ @AB_LIBS@ $(FCLIBS)
libabinit_la_LDFLAGS = -module @EXTRA_LDFLAGS@ -version-info $(lib_v_sim_version)
CLEANFILES = *.mod
if HAVE_ABINIT
AB_LIB = libabinit.la
AB_EXAMPLE = ab_silicon.in
AB_PIX = abinit.png
endif
v_simplugins_LTLIBRARIES = $(AB_LIB)
AM_CPPFLAGS = \
-I$(top_srcdir)/src \
@AB_CPPFLAGS@ \
@GLIB_CFLAGS@ \
@GTKS_CFLAGS@
AM_CFLAGS = $(cflagWin)
v_simexamples_DATA = $(AB_EXAMPLE)
v_simpixmaps_DATA = $(AB_PIX)
ABINIT_MPI_INCS = xmpi_allgather.finc xmpi_allgather.finc xmpi_alltoallv.finc xmpi_gather.finc xmpi_ialltoallv.finc xmpi_isum.finc xmpi_min.finc xmpi_send.finc xmpi_allgatherv.finc xmpi_bcast.finc xmpi_gatherv.finc xmpi_irecv.finc xmpi_land_lor.finc xmpi_recv.finc xmpi_sum.finc xmpi_alltoall.finc xmpi_exch.finc xmpi_ialltoall.finc xmpi_isend.finc xmpi_max.finc xmpi_scatterv.finc xmpi_sum_master.finc
EXTRA_DIST = ab_silicon.in abinit.png $(ABINIT_MPI_INCS)
m_profiling_abi.o: m_profiling_abi.F90 defs_basis.o
interfaces_32_util.o: interfaces_32_util.F90 defs_basis.o
m_io_tools.o: m_io_tools.F90 defs_basis.o
m_fstrings.o: m_fstrings.F90 defs_basis.o
m_cppopts_dumper.o: m_cppopts_dumper.F90 defs_basis.o
interfaces_28_numeric_noabirule.o: interfaces_28_numeric_noabirule.F90 defs_basis.o
interfaces_41_geometry.o: interfaces_41_geometry.F90 defs_basis.o
coeffs_gausslegint.o: coeffs_gausslegint.F90 m_profiling_abi.o
m_ab7_symmetry.o: m_ab7_symmetry.F90 defs_basis.o m_profiling_abi.o interfaces_41_geometry.o interfaces_32_util.o
mati3det.o: mati3det.F90 m_errors.o
matr3inv.o: matr3inv.F90 m_errors.o
mati3inv.o: mati3inv.F90 m_errors.o
metric.o: metric.F90 m_errors.o
m_errors.o: m_errors.F90 m_xmpi.o m_fstrings.o m_build_info.o m_cppopts_dumper.o interfaces_14_hidewrite.o interfaces_16_hideleave.o
m_xmpi.o: m_xmpi.F90 m_io_tools.o $(ABINIT_MPI_INCS)
symspgr.o: symspgr.F90 m_numeric_tools.o
m_numeric_tools.o: m_numeric_tools.F90 m_errors.o m_linalg_interfaces.o interfaces_28_numeric_noabirule.o
holocell.o: holocell.F90 m_errors.o
smallprim.o: smallprim.F90 m_errors.o
symatm.o: symatm.F90 m_errors.o
symbrav.o: symbrav.F90 m_errors.o
chkprimit.o: chkprimit.F90 m_errors.o
symfind.o: symfind.F90 m_errors.o
symaxes.o: symaxes.F90 m_errors.o
symchk.o: symchk.F90 m_errors.o
symlatt.o: symlatt.F90 m_errors.o
symplanes.o: symplanes.F90 m_errors.o
symanal.o: symanal.F90 m_errors.o
symcharac.o: symcharac.F90 m_errors.o
symdet.o: symdet.F90 m_errors.o
symptgroup.o: symptgroup.F90 m_errors.o
xred2xcart.o: xred2xcart.F90 m_errors.o
symrelrot.o: symrelrot.F90 m_errors.o
symlist_fcc.o: symlist_fcc.F90 m_profiling_abi.o
spgdata.o: spgdata.F90 m_profiling_abi.o
getptgroupma.o: getptgroupma.F90 m_profiling_abi.o
symlist_others.o: symlist_others.F90 m_profiling_abi.o
symlist_prim.o: symlist_prim.F90 m_profiling_abi.o
symlist_bcc.o: symlist_bcc.F90 m_profiling_abi.o
v_sim-3.8.0/lib/plug-ins/abinit/ab7_base.c 0000664 0000000 0000000 00000002245 13701103005 0020211 0 ustar 00root root 0000000 0000000 /** -*- C source file -*-
*
* Copyright (C) 2009-2016 ABINIT Group (Damien Caliste)
*
* This file is part of the ABINIT software package. For license information,
* please see the COPYING file in the top-level directory of the ABINIT source
* distribution.
*
*/
#include "ab7_base.h"
#include
/*
AB7_NO_ERROR,
AB7_ERROR_OBJ,
AB7_ERROR_ARG,
AB7_ERROR_INVARS_ATT,
AB7_ERROR_INVARS_ID,
AB7_ERROR_INVARS_SIZE,
AB7_ERROR_SYM_NOT_PRIMITIVE,
AB7_ERROR_SYM_BRAVAIS_XRED
*/
static char* messages[8] = {
"No error.",
"Wrong pointer to object.",
"Wrong value for one argument of the calling routine.",
"Unknown attribute or wrong attribute type from Dtset structure.",
"Out of bounds dtset number.",
"Wrong input size for array.",
"The cell is not primitive.",
"The bravais lattice has more symmetries than the lattice"
" system found from the atom coordinates."};
char* ab7_error_string_from_id(Ab7Error errno)
{
if (errno >= AB7_N_ERRORS)
return "Unknown error id.";
else
return messages[errno];
}
void ABI_FC_MOD(m_xmpi,M_XMPI, xmpi_init,XMPI_INIT)();
void ab7_mpi_init()
{
ABI_FC_MOD(m_xmpi,M_XMPI, xmpi_init,XMPI_INIT)();
}
v_sim-3.8.0/lib/plug-ins/abinit/ab7_base.h 0000664 0000000 0000000 00000002000 13701103005 0020203 0 ustar 00root root 0000000 0000000 /** -*- C header file -*-
*
* Copyright (C) 2009-2016 ABINIT Group (Damien Caliste)
*
* This file is part of the ABINIT software package. For license information,
* please see the COPYING file in the top-level directory of the ABINIT source
* distribution.
*
*/
#ifndef AB7_BASE
#define AB7_BASE
/**
* Ab7Error:
* @AB7_NO_ERROR: no error.
* @AB7_ERROR_INVARS_OBJ: wrong dataset object.
* @AB7_ERROR_INVARS_ATT: wrong attribute in dataset.
* @AB7_ERROR_INVARS_ID: wrong dataset index.
* @AB7_ERROR_INVARS_SIZE: wrong size when accessing arrays.
*
* An error code.
*/
typedef enum
{
AB7_NO_ERROR,
AB7_ERROR_OBJ,
AB7_ERROR_ARG,
AB7_ERROR_INVARS_ATT,
AB7_ERROR_INVARS_ID,
AB7_ERROR_INVARS_SIZE,
AB7_ERROR_SYM_NOT_PRIMITIVE,
AB7_ERROR_SYM_BRAVAIS_XRED,
AB7_N_ERRORS
} Ab7Error;
char* ab7_error_string_from_id(Ab7Error errno);
void ab7_mpi_init();
#ifndef GLIB_MAJOR_VERSION
typedef int gboolean;
#define g_malloc(A) malloc(A)
#define g_free(A) free(A)
#endif
#endif
v_sim-3.8.0/lib/plug-ins/abinit/ab7_symmetry.c 0000664 0000000 0000000 00000017602 13701103005 0021173 0 ustar 00root root 0000000 0000000 /** - C source file -
*
* Copyright (C) 2009-2016 ABINIT Group (Damien Caliste)
*
* This file is part of the ABINIT software package. For license information,
* please see the COPYING file in the top-level directory of the ABINIT source
* distribution.
*
*/
#include
#include
#include
#include "ab7_symmetry.h"
Ab7Symmetry* ab7_symmetry_new()
{
Ab7Symmetry *sym, tmpSym;
SYM_CALL(new,NEW, &tmpSym);
if (tmpSym > 0)
{
sym = g_malloc(sizeof(Ab7Symmetry));
*sym = tmpSym;
}
else
sym = (Ab7Symmetry*)0;
return sym;
}
void ab7_symmetry_free(Ab7Symmetry *sym)
{
SYM_CALL(free,FREE, sym);
g_free(sym);
}
Ab7Error ab7_symmetry_set_tolerance(Ab7Symmetry *sym, double tolsym)
{
Ab7Error ab7_errno;
SYM_CALL(set_tolerance,SET_TOLERANCE, sym, &tolsym, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_set_lattice(Ab7Symmetry *sym, double rprimd[3][3])
{
Ab7Error ab7_errno;
double rprimd_[9];
rprimd_[0] = rprimd[0][0];
rprimd_[1] = rprimd[1][0];
rprimd_[2] = rprimd[2][0];
rprimd_[3] = rprimd[0][1];
rprimd_[4] = rprimd[1][1];
rprimd_[5] = rprimd[2][1];
rprimd_[6] = rprimd[0][2];
rprimd_[7] = rprimd[1][2];
rprimd_[8] = rprimd[2][2];
SYM_CALL(set_lattice,SET_LATTICE, sym, rprimd_, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_set_structure(Ab7Symmetry *sym, int natoms,
int *typeAt, double *xRed)
{
Ab7Error ab7_errno;
SYM_CALL(set_structure,SET_STRUCTURE, sym, &natoms, typeAt, xRed, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_set_spin(Ab7Symmetry *sym, double *spinAt)
{
Ab7Error ab7_errno;
int nAtoms;
SYM_CALL(get_n_atoms,GET_N_ATOMS, sym, &nAtoms, &ab7_errno);
if (ab7_errno != AB7_NO_ERROR)
return ab7_errno;
SYM_CALL(set_spin,SET_SPIN, sym, &nAtoms, spinAt, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_set_collinear_spin(Ab7Symmetry *sym, int *spinAt)
{
Ab7Error ab7_errno;
int nAtoms;
SYM_CALL(get_n_atoms,GET_N_ATOMS, sym, &nAtoms, &ab7_errno);
if (ab7_errno != AB7_NO_ERROR)
return ab7_errno;
SYM_CALL(set_collinear_spin,SET_COLLINEAR_SPIN, sym, &nAtoms, spinAt, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_set_spin_orbit(Ab7Symmetry *sym, gboolean status)
{
Ab7Error ab7_errno;
SYM_CALL(set_spin_orbit,SET_SPIN_ORBIT, sym, &status, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_set_field(Ab7Symmetry *sym, double field[3])
{
Ab7Error ab7_errno;
SYM_CALL(set_field,SET_FIELD, sym, field, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_set_jellium(Ab7Symmetry *sym, gboolean jellium)
{
Ab7Error ab7_errno;
SYM_CALL(set_jellium,SET_JELLIUM, sym, &jellium, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_set_periodicity(Ab7Symmetry *sym, gboolean periodic[3])
{
Ab7Error ab7_errno;
SYM_CALL(set_periodicity,SET_PERIODICITY, sym, periodic, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_get_n_atoms(Ab7Symmetry *sym, int *nAtoms)
{
Ab7Error ab7_errno;
SYM_CALL(get_n_atoms,GET_N_ATOMS, sym, nAtoms, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_get_n_sym(Ab7Symmetry *sym, int *nSym)
{
Ab7Error ab7_errno;
SYM_CALL(get_n_sym,GET_N_SYM, sym, nSym, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_get_multiplicity(Ab7Symmetry *sym, int *multiplicity)
{
Ab7Error ab7_errno;
SYM_CALL(get_multiplicity,GET_MULTIPLICITY, sym, multiplicity, &ab7_errno);
return ab7_errno;
}
Ab7Error ab7_symmetry_get_bravais(Ab7Symmetry *sym, int bravais[3][3],
int *holohedry, int *center, int *nBravSym,
Ab7SymmetryMat **bravSym)
{
Ab7Error ab7_errno;
int bravais_[9];
int syms[3 * 3 * AB7_MAX_SYMMETRIES];
int i;
SYM_CALL(get_bravais,GET_BRAVAIS, sym, bravais_, holohedry, center, nBravSym, syms, &ab7_errno);
if (ab7_errno != AB7_NO_ERROR) return ab7_errno;
*bravSym = g_malloc(sizeof(Ab7SymmetryMat) * (*nBravSym));
for (i = 0; i < *nBravSym; i++)
{
(*bravSym)[i].mat[0][0] = syms[9 * i + 0];
(*bravSym)[i].mat[0][1] = syms[9 * i + 1];
(*bravSym)[i].mat[0][2] = syms[9 * i + 2];
(*bravSym)[i].mat[1][0] = syms[9 * i + 3];
(*bravSym)[i].mat[1][1] = syms[9 * i + 4];
(*bravSym)[i].mat[1][2] = syms[9 * i + 5];
(*bravSym)[i].mat[2][0] = syms[9 * i + 6];
(*bravSym)[i].mat[2][1] = syms[9 * i + 7];
(*bravSym)[i].mat[2][2] = syms[9 * i + 8];
}
bravais[0][0] = bravais_[0];
bravais[0][1] = bravais_[1];
bravais[0][2] = bravais_[2];
bravais[1][0] = bravais_[3];
bravais[1][1] = bravais_[4];
bravais[1][2] = bravais_[5];
bravais[2][0] = bravais_[6];
bravais[2][1] = bravais_[7];
bravais[2][2] = bravais_[8];
return ab7_errno;
}
Ab7Error ab7_symmetry_get_matrices(Ab7Symmetry *sym, int *nSym,
Ab7SymmetryMat **syms,
Ab7SymmetryTrans **transNon,
int **symAfm)
{
Ab7Error ab7_errno;
int syms_[3 * 3 * AB7_MAX_SYMMETRIES];
int symAfm_[AB7_MAX_SYMMETRIES];
double trans[3 * AB7_MAX_SYMMETRIES];
int i;
SYM_CALL(get_matrices,GET_MATRICES, sym, nSym, syms_, trans, symAfm_, &ab7_errno);
if (ab7_errno != AB7_NO_ERROR && ab7_errno != AB7_ERROR_SYM_BRAVAIS_XRED) return ab7_errno;
if (syms)
*syms = g_malloc(sizeof(Ab7SymmetryMat) * (*nSym));
if (transNon)
*transNon = g_malloc(sizeof(Ab7SymmetryTrans) * (*nSym));
if (symAfm)
*symAfm = g_malloc(sizeof(int) * (*nSym));
for (i = 0; i < *nSym; i++)
{
if (syms)
{
(*syms)[i].mat[0][0] = syms_[9 * i + 0];
(*syms)[i].mat[0][1] = syms_[9 * i + 1];
(*syms)[i].mat[0][2] = syms_[9 * i + 2];
(*syms)[i].mat[1][0] = syms_[9 * i + 3];
(*syms)[i].mat[1][1] = syms_[9 * i + 4];
(*syms)[i].mat[1][2] = syms_[9 * i + 5];
(*syms)[i].mat[2][0] = syms_[9 * i + 6];
(*syms)[i].mat[2][1] = syms_[9 * i + 7];
(*syms)[i].mat[2][2] = syms_[9 * i + 8];
}
if (transNon)
{
(*transNon)[i].vect[0] = trans[0];
(*transNon)[i].vect[1] = trans[1];
(*transNon)[i].vect[2] = trans[2];
}
if (symAfm)
(*symAfm)[i] = symAfm_[i];
}
return ab7_errno;
}
Ab7Error ab7_symmetry_get_group(Ab7Symmetry *sym,
char **spaceGroup, int *spaceGroupId,
int *pointGroupMagn, double genAfm[3])
{
Ab7Error ab7_errno;
char name[15];
int i;
SYM_CALL(get_group,GET_GROUP, sym, name, spaceGroupId,
pointGroupMagn, genAfm, &ab7_errno);
if (ab7_errno != AB7_NO_ERROR && ab7_errno != AB7_ERROR_SYM_BRAVAIS_XRED) return ab7_errno;
*spaceGroup = g_malloc(sizeof(char) * 16);
for (i = 0; i < 15; i++)
(*spaceGroup)[i] = name[i];
for (i = 14; i >= 0; i--)
if ((*spaceGroup)[i] == ' ')
(*spaceGroup)[i] = '\0';
else
break;
(*spaceGroup)[15] = '\0';
return ab7_errno;
}
Ab7Error ab7_symmetry_get_equivalent_atom(Ab7Symmetry *sym, int **equiv,
int *nSym, int iAtom)
{
Ab7Error ab7_errno;
int equiv_[4 * AB7_MAX_SYMMETRIES];
int i;
SYM_CALL(get_equivalent_atom,GET_EQUIVALENT_ATOM, sym, equiv_, &iAtom, &ab7_errno);
if (ab7_errno != AB7_NO_ERROR && ab7_errno != AB7_ERROR_SYM_BRAVAIS_XRED) return ab7_errno;
ab7_errno = ab7_symmetry_get_n_sym(sym, nSym);
if (ab7_errno != AB7_NO_ERROR) return ab7_errno;
*equiv = g_malloc(sizeof(int) * 4 * (*nSym));
for (i = 0; i < *nSym; i++)
{
(*equiv)[i * 4 + 0] = equiv_[i * 4 + 0];
(*equiv)[i * 4 + 1] = equiv_[i * 4 + 1];
(*equiv)[i * 4 + 2] = equiv_[i * 4 + 2];
(*equiv)[i * 4 + 3] = equiv_[i * 4 + 3];
}
return ab7_errno;
}
Ab7Error ab7_symmetry_get_type(Ab7Symmetry *sym, int *type, char **label, int iSym)
{
Ab7Error ab7_errno;
char label_[128];
int i;
SYM_CALL(get_type, GET_TYPE, sym, &iSym, label_, type, &ab7_errno);
if (ab7_errno != AB7_NO_ERROR && ab7_errno != AB7_ERROR_SYM_BRAVAIS_XRED)
return ab7_errno;
*label = g_malloc(sizeof(char) * 129);
for (i = 0; i < 128; i++)
(*label)[i] = label_[i];
for (i = 127; i >= 0; i--)
if ((*label)[i] == ' ')
(*label)[i] = '\0';
else
break;
(*label)[128] = '\0';
return ab7_errno;
}
v_sim-3.8.0/lib/plug-ins/abinit/ab7_symmetry.fortran.h 0000664 0000000 0000000 00000005333 13701103005 0022650 0 ustar 00root root 0000000 0000000 /* Fortran interface for m_ab7_symmetry.F90. */
#ifndef M_AB7_SYMMETRY_EXPORT_H
#define M_AB7_SYMMETRY_EXPORT_H
#define SYM_NAME(a,A) ABI_FC_MOD(m_ab7_symmetry,M_AB7_SYMMETRY, \
symmetry_ ## a,SYMMETRY_ ## A)
#define SYM_CALL(a,A,...) SYM_NAME(a,A)(__VA_ARGS__)
void SYM_NAME(new,NEW) (int *dt);
void SYM_NAME(free,FREE) (int *sym);
void SYM_NAME(set_tolerance,SET_TOLERANCE) (int *sym, double *tolsym,
unsigned int *ab7_errno);
void SYM_NAME(set_lattice,SET_LATTICE) (int *sym, double *rprimd,
unsigned int *ab7_errno);
void SYM_NAME(set_structure,SET_STRUCTURE) (int *sym, int *natoms,
int *typeAt, double *xRed,
unsigned int *ab7_errno);
void SYM_NAME(set_collinear_spin,SET_COLLINEAR_SPIN)(int *sym, int *nAtoms,
int *spinAt,
unsigned int *ab7_errno);
void SYM_NAME(set_spin,SET_SPIN) (int *sym, int *nAtoms,
double *spinAt,
unsigned int *ab7_errno);
void SYM_NAME(set_spin_orbit,SET_SPIN_ORBIT) (int *sym, int *status,
unsigned int *ab7_errno);
void SYM_NAME(set_field,SET_FIELD) (int *sym, double *field,
unsigned int *ab7_errno);
void SYM_NAME(set_jellium,SET_JELLIUM) (int *sym, int *jellium,
unsigned int *ab7_errno);
void SYM_NAME(set_periodicity,SET_PERIODICITY) (int *sym, int *periodic,
unsigned int *ab7_errno);
void SYM_NAME(get_n_atoms,GET_N_ATOMS) (int *sym, int *nAtoms,
unsigned int *ab7_errno);
void SYM_NAME(get_n_sym,GET_N_SYM) (int *sym, int *nSym,
unsigned int *ab7_errno);
void SYM_NAME(get_multiplicity,GET_MULTIPLICITY) (int *sym, int *multiplicity,
unsigned int *ab7_errno);
void SYM_NAME(get_bravais,GET_BRAVAIS) (int *sym, int *bravais,
int *holohedry, int *center,
int *nBravSym, int *bravSym,
unsigned int *ab7_errno);
void SYM_NAME(get_matrices,GET_MATRICES) (int *sym, int *nSym,
int *syms, double *transNon,
int *symAfm,
unsigned int *ab7_errno);
void SYM_NAME(get_group,GET_GROUP) (int *sym, char *spaceGroup,
int *spaceGroupId,
int *pointGroupMagn,
double *genAfm,
unsigned int *ab7_errno);
void SYM_NAME(get_equivalent_atom,GET_EQUIVALENT_ATOM) (int *sym, int *equiv,
int *iAtom,
unsigned int *ab7_errno);
void SYM_NAME(get_type,GET_TYPE) (int *sym, int *iSym,
char *label, int *type,
unsigned int *ab7_errno);
#endif
v_sim-3.8.0/lib/plug-ins/abinit/ab7_symmetry.h 0000664 0000000 0000000 00000017107 13701103005 0021200 0 ustar 00root root 0000000 0000000 /** C header file
*
* Copyright (C) 2008-2016 ABINIT Group (Damien Caliste)
*
* This file is part of the ABINIT software package. For license information,
* please see the COPYING file in the top-level directory of the ABINIT source
* distribution.
*
*/
#ifndef AB7_SYMMETRY
#define AB7_SYMMETRY
#include "ab7_base.h"
/**
* Ab7Symmetry:
*
* An object to handle a set of symmetries.
*/
typedef int Ab7Symmetry;
/**
* AB7_MAX_SYMMETRIES:
*
* Maximum size of internal arrays.
*/
#define AB7_MAX_SYMMETRIES 384
/**
* Ab7SymmetryMat:
*
* A convenience name for 3x3 integer matrices. These matrices are
* used to describe the symmetries.
*/
typedef struct Ab7SymmetryMat_ {int mat[3][3];} Ab7SymmetryMat;
/**
* Ab7SymmetryTrans:
*
* A convenience name for 3 double vectors. These vectors are used to
* represent the non symmorphic translations.
*/
typedef struct Ab7SymmetryTrans_ {double vect[3];} Ab7SymmetryTrans;
/**
* ab7_symmetry_new:
*
* Create a new symmetry object. This object can't be used before
* setting up the lattice with ab7_symmetry_set_lattice() and the
* coordinates with ab7_symmetry_set_structure().
*
* Returns: a newly created object. Use ab7_symmetry_free() to free it.
*/
Ab7Symmetry* ab7_symmetry_new();
/**
* ab7_symmetry_free:
* @sym: a pointer on a #Ab7Symmetry object.
*
* Free all memory used by an #Ab7Symmetry object.
*/
void ab7_symmetry_free (Ab7Symmetry *sym);
Ab7Error ab7_symmetry_set_tolerance (Ab7Symmetry *sym, double tolsym);
/**
* ab7_symmetry_set_lattice:
* @sym: a pointer on a #Ab7Symmetry object.
* @rprimd: a matrix.
*
* Set up the lattice of the system. @rprimd describes the three
* fundamental vectors of the basis set in dimensioned values. After
* the lattice has been set, one can access the corresponding Bravais
* lattice calling ab7_symmetry_get_bravais().
*
* Returns: #AB7_NO_ERROR if the lattice has been set successfully.
*/
Ab7Error ab7_symmetry_set_lattice (Ab7Symmetry *sym, double rprimd[3][3]);
/**
* ab7_symmetry_set_structure:
* @sym: a pointer on a #Ab7Symmetry object.
* @natoms: the number of atoms.
* @typeAt: the types of atoms. The types range if [1:maxtype].
* @xRed: the coordinates in reduced coordinates.
*
* Set up the structure of the system. After the structure has been
* set, one can access the symmetry matrices calling ab7_symmetry_get_matrices().
*
* Returns: #AB7_NO_ERROR if the structure has been set successfully or
* #AB7_ERROR_SYM_BRAVAIS_XRED if the structure lattice found from
* @xRed is less symmetric than the Bravais lattice.
*/
Ab7Error ab7_symmetry_set_structure (Ab7Symmetry *sym, int natoms,
int *typeAt, double *xRed);
/**
* ab7_symmetry_set_spin:
* @sym: a pointer on a #Ab7Symmetry object.
* @spinAt: a matrix.
*
* Set up the spin for each atom of the
* system. ab7_symmetry_set_structure() must have been called before.
*
* Returns: #AB7_NO_ERROR if the value has been set successfully.
*/
Ab7Error ab7_symmetry_set_spin (Ab7Symmetry *sym, double *spinAt);
/**
* ab7_symmetry_set_collinear_spin:
* @sym: a pointer on a #Ab7Symmetry object.
* @spinAt: a matrix.
*
* Set up the spin for each atom of the
* system. ab7_symmetry_set_structure() must have been called before.
*
* Returns: #AB7_NO_ERROR if the value has been set successfully.
*/
Ab7Error ab7_symmetry_set_collinear_spin(Ab7Symmetry *sym, int *spinAt);
/**
* ab7_symmetry_set_spin_orbit:
* @sym: a pointer on a #Ab7Symmetry object.
* @status: a boolean.
*
* Set up if the system uses spin-orbit coupling or not.
*
* Returns: #AB7_NO_ERROR if the value has been set successfully.
*/
Ab7Error ab7_symmetry_set_spin_orbit(Ab7Symmetry *sym, gboolean status);
/**
* ab7_symmetry_set_field:
* @sym: a pointer on a #Ab7Symmetry object.
* @field: a vector.
*
* Set up if the system is under an electrical field. @field gives the
* direction of the field.
*
* Returns: #AB7_NO_ERROR if the value has been set successfully.
*/
Ab7Error ab7_symmetry_set_field (Ab7Symmetry *sym, double field[3]);
/**
* ab7_symmetry_set_jellium:
* @sym: a pointer on a #Ab7Symmetry object.
* @jellium: a boolean.
*
* Set up if the system is charged and uses a jellium compensation charge.
*
* Returns: #AB7_NO_ERROR if the value has been set successfully.
*/
Ab7Error ab7_symmetry_set_jellium (Ab7Symmetry *sym, gboolean jellium);
/**
* ab7_symmetry_set_periodicity:
* @sym: a pointer on a #Ab7Symmetry object.
* @periodic: three booleans.
*
* Set up the system boundary conditions for the X, Y and Z
* directions. If a direction is set to TRUE, then periodic
* counditions are applied. Default is fully periodic.
*
* Returns: #AB7_NO_ERROR if the value has been set successfully.
*/
Ab7Error ab7_symmetry_set_periodicity(Ab7Symmetry *sym, gboolean periodic[3]);
/**
* ab7_symmetry_get_n_atoms:
* @sym: a pointer on a #Ab7Symmetry object.
* @nAtoms: a location to store an integer.
*
* Give the number of atoms defined by ab7_symmetry_set_structure().
*
* Returns: #AB7_NO_ERROR if the value has been get successfully.
*/
Ab7Error ab7_symmetry_get_n_atoms (Ab7Symmetry *sym, int *nAtoms);
/**
* ab7_symmetry_get_n_sym:
* @sym: a pointer on a #Ab7Symmetry object.
* @nSym: a location to store an integer.
*
* Give the number of computed symmetries.
*
* Returns: #AB7_NO_ERROR if the value has been get successfully.
*/
Ab7Error ab7_symmetry_get_n_sym (Ab7Symmetry *sym, int *nSym);
/**
* ab7_symmetry_get_multiplicity:
* @sym: a pointer on a #Ab7Symmetry object.
* @multiplicity: a location to store an integer.
*
* Give the multiplicity of the cell. If the cell is primitive,
* @multiplicity is set to 1. In that case, one can call
* ab7_symmetry_get_group() to have information on the space group.
*
* Returns: #AB7_NO_ERROR if the value has been get successfully.
*/
Ab7Error ab7_symmetry_get_multiplicity (Ab7Symmetry *sym, int *multiplicity);
/**
* ab7_symmetry_get_bravais:
* @sym: a pointer on a #Ab7Symmetry object.
* @bravais: a location for a matrix.
* @holohedry: a location for an integer.
* @center: a location for an integer.
* @nBravSym: a location for an integer.
* @bravSym: a pointer on #Ab7SymmetryMat.
*
* This routine is used to get the Bravais lattice of a system. The
* @bravais lattice is given in integer value of the reciprocal space
* vectors. The @holohedry is an integer [1:7] giving the lattice
* system (1 is triclinic, 2 is monoclinic, 3 is orthorhombic...). The
* @center is an other integer [-3:3] that specifies the Bravais
* lattice (the corresponding values are ["F", "F", "I", "P", "A",
* "B", "C"]). This routine also allocate an array of symmetry
* matrices, stored in @bravSym. The number of allocated array in set
* in @nBravSym. Use free() (or g_free()) to deallocate the Bravais
* symmetry matrices after use.
*
* Returns: #AB7_NO_ERROR if the value has been get successfully.
*/
Ab7Error ab7_symmetry_get_bravais (Ab7Symmetry *sym, int bravais[3][3],
int *holohedry, int *center, int *nBravSym,
Ab7SymmetryMat **bravSym);
Ab7Error ab7_symmetry_get_matrices (Ab7Symmetry *sym, int *nSym,
Ab7SymmetryMat **syms,
Ab7SymmetryTrans **transNon, int **symAfm);
Ab7Error ab7_symmetry_get_group (Ab7Symmetry *sym,
char **spaceGroup, int *spaceGroupId,
int *pointGroupMagn, double genAfm[3]);
Ab7Error ab7_symmetry_get_equivalent_atom (Ab7Symmetry *sym, int **equiv,
int *nSym, int iAtom);
Ab7Error ab7_symmetry_get_type (Ab7Symmetry *sym, int *type, char **label,
int iSym);
#endif
v_sim-3.8.0/lib/plug-ins/abinit/ab_silicon.in 0000664 0000000 0000000 00000003213 13701103005 0021030 0 ustar 00root root 0000000 0000000 # Crystalline silicon
# calculation of kss file for 256 shifted k-points in IBZ
# Definition of the unit cell: fcc
acell 3*10.217 # This is equivalent to 10.217 10.217 10.217
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5 0.0
# Definition of the atom types
ntypat 1 # There is only one type of atom
znucl 14
#zatnum 14 # The keyword "zatnum" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.
# Definition of the atoms
natom 2 # There are two atoms
typat 1 1 # They both are of type 1, that is, Silicon.
xred # Reduced coordinate of atoms
0.0 0.0 0.0
0.25 0.25 0.25
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0 # Maximal kinetic energy cut-off, in Hartree
accesswff 3
# Dataset1: usual self-consistent calculation
# Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points,
nkpt 10
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
# Definition of the SCF procedure
nstep 10 # Maximal number of SCF cycles
diemac 12.0
toldfe 1.0d-6
prtden 0
# Definition of the k-points for the kss 256 shifted k-points
# Dataset2: calculation of kss file
# Definition of k-points
nband 9
nbandkss 100 # Number of bands to store in KSS file
v_sim-3.8.0/lib/plug-ins/abinit/ab_symmetry.c 0000664 0000000 0000000 00000057557 13701103005 0021121 0 ustar 00root root 0000000 0000000 /* EXTRAITS DE LA LICENCE
Copyright CEA, contributeurs : Luc BILLARD et Damien
CALISTE, laboratoire L_Sim, (2001-2005)
Adresse ml :
BILLARD, non joignable par ml ;
CALISTE, damien P caliste AT cea P fr.
Ce logiciel est un programme informatique servant visualiser des
structures atomiques dans un rendu pseudo-3D.
Ce logiciel est rgi par la licence CeCILL soumise au droit franais et
respectant les principes de diffusion des logiciels libres. Vous pouvez
utiliser, modifier et/ou redistribuer ce programme sous les conditions
de la licence CeCILL telle que diffuse par le CEA, le CNRS et l'INRIA
sur le site "http://www.cecill.info".
Le fait que vous puissiez accder cet en-tte signifie que vous avez
pris connaissance de la licence CeCILL, et que vous en avez accept les
termes (cf. le fichier Documentation/licence.fr.txt fourni avec ce logiciel).
*/
/* LICENCE SUM UP
Copyright CEA, contributors : Luc BILLARD et Damien
CALISTE, laboratoire L_Sim, (2001-2005)
E-mail address:
BILLARD, not reachable any more ;
CALISTE, damien P caliste AT cea P fr.
This software is a computer program whose purpose is to visualize atomic
configurations in 3D.
This software is governed by the CeCILL license under French law and
abiding by the rules of distribution of free software. You can use,
modify and/ or redistribute the software under the terms of the CeCILL
license as circulated by CEA, CNRS and INRIA at the following URL
"http://www.cecill.info".
The fact that you are presently reading this means that you have had
knowledge of the CeCILL license and that you accept its terms. You can
find a copy of this licence shipped with this software at Documentation/licence.en.txt.
*/
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include
#include "abinit.h"
#define ABINIT_SYMMETRIES_INFO \
_("left-button\t\t: select one atom to get the equivalent ones\n" \
"right-button\t\t: switch to observe")
enum
{
SYM_ID,
SYM_MATRIX_00,
SYM_MATRIX_01,
SYM_MATRIX_02,
SYM_MATRIX_10,
SYM_MATRIX_11,
SYM_MATRIX_12,
SYM_MATRIX_20,
SYM_MATRIX_21,
SYM_MATRIX_22,
SYM_TRANS_0,
SYM_TRANS_1,
SYM_TRANS_2,
SYM_COMMENT,
SYM_N_COLS
};
static gulong onSpin_id;
static AbSymmetry *sym;
static GtkWidget *lblSymName, *lblSymId, *lblSymWarning, *spinTol;
static GtkWidget *spinNode, *vbox, *vboxSym;
static guint timeout = 0;
static VisuInteractive *inter;
static GtkListStore *symList;
static void onSelection(VisuInteractive *inter, VisuInteractivePick pick,
VisuNodeArray *array, VisuNode *node0,
VisuNode *node1, VisuNode *node2, gpointer data);
static void onSymmetryToggled(GtkToggleButton *toggle, gpointer data);
static void onSymmetryClicked(GtkButton *button, gpointer data);
static void onTolChanged(GtkSpinButton *spin, gpointer data);
static void onVisuDataChanged(VisuUiMain *visu, VisuData *dataObj, gpointer data);
static void onSpinNode(GtkSpinButton *button, gpointer data);
static gchar* symAnalyse(AbSymmetry *sym, int iSym);
static void getEquivalents(VisuData *dataObj, VisuNode *node);
static void updateSymmetries(VisuData *dataObj, gdouble tol);
static void formatSymOperators(GtkTreeViewColumn *column, GtkCellRenderer *cell,
GtkTreeModel *model, GtkTreeIter *iter, gpointer data);
GtkWidget* buildTab(VisuUiMain *main, gchar **label,
gchar **help, GtkWidget **radio)
{
GtkWidget *wd, *hbox, *bt, *scroll;
VisuData *data;
VisuUiRenderingWindow *window;
VisuGlNodeScene *scene;
GtkCellRenderer *renderer;
GtkTreeViewColumn *column;
window = visu_ui_main_class_getDefaultRendering();
scene = visu_ui_rendering_window_getGlScene(window);
data = visu_gl_node_scene_getData(scene);
g_return_val_if_fail(data, (GtkWidget*)0);
inter = visu_interactive_new(interactive_pick);
g_signal_connect_swapped(G_OBJECT(inter), "stop",
G_CALLBACK(visu_ui_interactive_toggle), (gpointer)0);
g_signal_connect(G_OBJECT(inter), "node-selection",
G_CALLBACK(onSelection), (gpointer)0);
*label = _("Symmetries");
*help = g_strdup(ABINIT_SYMMETRIES_INFO);
symList = gtk_list_store_new(SYM_N_COLS, G_TYPE_INT,
G_TYPE_INT, G_TYPE_INT, G_TYPE_INT,
G_TYPE_INT, G_TYPE_INT, G_TYPE_INT,
G_TYPE_INT, G_TYPE_INT, G_TYPE_INT,
G_TYPE_FLOAT, G_TYPE_FLOAT, G_TYPE_FLOAT,
G_TYPE_STRING);
vbox = gtk_vbox_new(FALSE, 0);
g_signal_connect_swapped(vbox, "destroy", G_CALLBACK(g_object_unref), inter);
sym = (AbSymmetry*)0;
hbox = gtk_hbox_new(FALSE, 0);
gtk_box_pack_start(GTK_BOX(vbox), hbox, FALSE, FALSE, 0);
*radio = gtk_radio_button_new_with_mnemonic
(NULL, _("Analyse the symmetries"));
gtk_box_pack_start(GTK_BOX(hbox), *radio, FALSE, FALSE, 0);
gtk_widget_set_name(*radio, "message_radio");
g_signal_connect(G_OBJECT(*radio), "toggled",
G_CALLBACK(onSymmetryToggled), (gpointer)0);
wd = gtk_button_new_with_mnemonic(_("Compute symmetries"));
bt = wd;
gtk_box_pack_end(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
wd = gtk_label_new(") ");
gtk_box_pack_end(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
wd = gtk_spin_button_new_with_range(-10, -2, 1);
gtk_entry_set_width_chars(GTK_ENTRY(wd), 2);
gtk_spin_button_set_value(GTK_SPIN_BUTTON(wd), -6);
g_signal_connect(G_OBJECT(wd), "value-changed",
G_CALLBACK(onTolChanged), (gpointer)0);
g_signal_connect(G_OBJECT(bt), "clicked",
G_CALLBACK(onSymmetryClicked), (gpointer)wd);
gtk_box_pack_end(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
spinTol = wd;
wd = gtk_label_new("(tolsym = 10^");
gtk_box_pack_end(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
vboxSym = gtk_vbox_new(FALSE, 0);
gtk_widget_set_sensitive(vboxSym, FALSE);
gtk_box_pack_start(GTK_BOX(vbox), vboxSym, TRUE, TRUE, 0);
/* A message for ABINIT. */
wd = gtk_label_new(_("The symmetry routines"
" are provided by ABINIT ("
""
"http://www.abinit.org ). "));
gtk_widget_set_halign(wd, 1.0);
gtk_label_set_use_markup(GTK_LABEL(wd), TRUE);
gtk_box_pack_end(GTK_BOX(vbox), wd, FALSE, FALSE, 5);
/* The labels showing the symmetry. */
hbox = gtk_hbox_new(FALSE, 0);
gtk_box_pack_start(GTK_BOX(vboxSym), hbox, FALSE, FALSE, 10);
wd = gtk_label_new(_("Space group: "));
gtk_label_set_use_markup(GTK_LABEL(wd), TRUE);
gtk_widget_set_margin_start(wd, 10);
gtk_box_pack_start(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
wd = gtk_label_new(_(""
"http://en.wikipedia.org/wiki/Space_group "));
gtk_label_set_selectable(GTK_LABEL(wd), TRUE);
gtk_label_set_use_markup(GTK_LABEL(wd), TRUE);
gtk_box_pack_end(GTK_BOX(hbox), wd, FALSE, FALSE, 10);
wd = gtk_image_new_from_icon_name("help-browser", GTK_ICON_SIZE_MENU);
gtk_box_pack_end(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
hbox = gtk_hbox_new(FALSE, 0);
gtk_box_pack_start(GTK_BOX(vboxSym), hbox, FALSE, FALSE, 0);
wd = gtk_label_new(_("Crystal system:"));
gtk_box_pack_start(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
lblSymName = gtk_label_new("");
gtk_widget_set_halign(lblSymName, 0.);
gtk_box_pack_start(GTK_BOX(hbox), lblSymName, TRUE, TRUE, 5);
wd = gtk_label_new(_("space group:"));
gtk_box_pack_start(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
lblSymId = gtk_label_new("");
gtk_label_set_use_markup(GTK_LABEL(lblSymId), TRUE);
gtk_widget_set_halign(lblSymId, 0.);
gtk_box_pack_start(GTK_BOX(hbox), lblSymId, TRUE, TRUE, 5);
lblSymWarning = gtk_label_new(_("Warning: the Bravais lattice determined from the primitive vectors is more symmetric than the real one obtained from coordinates (printed)."));
gtk_label_set_use_markup(GTK_LABEL(lblSymWarning), TRUE);
gtk_label_set_line_wrap(GTK_LABEL(lblSymWarning), TRUE);
gtk_label_set_line_wrap_mode(GTK_LABEL(lblSymWarning), PANGO_WRAP_WORD);
gtk_box_pack_start(GTK_BOX(vboxSym), lblSymWarning, FALSE, FALSE, 0);
wd = gtk_label_new(_("List of symmetry operations:"));
gtk_widget_set_halign(wd, 0.);
gtk_box_pack_start(GTK_BOX(vboxSym), wd, FALSE, FALSE, 3);
scroll = gtk_scrolled_window_new(NULL, NULL);
gtk_scrolled_window_set_policy(GTK_SCROLLED_WINDOW(scroll),
GTK_POLICY_AUTOMATIC, GTK_POLICY_ALWAYS);
gtk_box_pack_start(GTK_BOX(vboxSym), scroll, TRUE, TRUE, 0);
wd = gtk_tree_view_new_with_model(GTK_TREE_MODEL(symList));
gtk_container_add(GTK_CONTAINER(scroll), wd);
renderer = gtk_cell_renderer_text_new();
column = gtk_tree_view_column_new_with_attributes(_("Id"), renderer,
"text", SYM_ID, NULL);
gtk_tree_view_append_column(GTK_TREE_VIEW(wd), column);
renderer = gtk_cell_renderer_text_new ();
column = gtk_tree_view_column_new();
gtk_tree_view_column_set_title(column, _("operation"));
gtk_tree_view_column_pack_start(column, renderer, TRUE);
gtk_tree_view_column_set_cell_data_func
(column, renderer, formatSymOperators,
GINT_TO_POINTER(SYM_MATRIX_00), (GDestroyNotify)0);
gtk_tree_view_append_column(GTK_TREE_VIEW(wd), column);
renderer = gtk_cell_renderer_text_new ();
column = gtk_tree_view_column_new();
gtk_tree_view_column_set_title(column, _("translation"));
gtk_tree_view_column_pack_start(column, renderer, TRUE);
gtk_tree_view_column_set_cell_data_func
(column, renderer, formatSymOperators,
GINT_TO_POINTER(SYM_TRANS_0), (GDestroyNotify)0);
gtk_tree_view_append_column(GTK_TREE_VIEW(wd), column);
renderer = gtk_cell_renderer_text_new();
column = gtk_tree_view_column_new_with_attributes(_("comment"), renderer,
"text", SYM_COMMENT, NULL);
gtk_tree_view_append_column(GTK_TREE_VIEW(wd), column);
/* The interface to choose one atom to select. */
wd = gtk_label_new(_("Equivalent atoms: "));
gtk_label_set_use_markup(GTK_LABEL(wd), TRUE);
gtk_widget_set_halign(wd, 0.);
gtk_widget_set_margin_start(wd, 10);
gtk_box_pack_start(GTK_BOX(vboxSym), wd, FALSE, FALSE, 10);
hbox = gtk_hbox_new(FALSE, 0);
gtk_box_pack_start(GTK_BOX(vboxSym), hbox, FALSE, FALSE, 0);
wd = gtk_label_new(_("Visualise the equivalent nodes of node:"));
gtk_box_pack_start(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
spinNode = gtk_spin_button_new_with_range(0, 1, 1);
onSpin_id = g_signal_connect(G_OBJECT(spinNode), "value-changed",
G_CALLBACK(onSpinNode), (gpointer)0);
gtk_box_pack_start(GTK_BOX(hbox), spinNode, FALSE, FALSE, 5);
wd = gtk_label_new(_(" or pick directly."));
gtk_box_pack_start(GTK_BOX(hbox), wd, FALSE, FALSE, 0);
gtk_widget_show_all(vbox);
gtk_widget_hide(lblSymWarning);
g_signal_connect(main, "DataFocused", G_CALLBACK(onVisuDataChanged), (gpointer)0);
onVisuDataChanged((VisuUiMain*)0, data, (gpointer)0);
return vbox;
}
static void formatSymOperators(GtkTreeViewColumn *column _U_, GtkCellRenderer *cell,
GtkTreeModel *model, GtkTreeIter *iter, gpointer data)
{
gchar *str;
gfloat valf[3];
gint vali[9];
str = (gchar*)0;
if (GPOINTER_TO_INT(data) == SYM_MATRIX_00)
{
gtk_tree_model_get(model, iter, SYM_MATRIX_00, vali,
SYM_MATRIX_01, vali + 1,
SYM_MATRIX_02, vali + 2,
SYM_MATRIX_10, vali + 3,
SYM_MATRIX_11, vali + 4,
SYM_MATRIX_12, vali + 5,
SYM_MATRIX_20, vali + 6,
SYM_MATRIX_21, vali + 7,
SYM_MATRIX_22, vali + 8,
-1);
str = g_strdup_printf("[ %2d %2d %2d\n"
" %2d %2d %2d\n"
" %2d %2d %2d ]", vali[0], vali[1], vali[2],
vali[3], vali[4], vali[5], vali[6], vali[7], vali[8]);
}
else if (GPOINTER_TO_INT(data) == SYM_TRANS_0)
{
gtk_tree_model_get(model, iter, SYM_TRANS_0, valf,
SYM_TRANS_1, valf + 1,
SYM_TRANS_2, valf + 2,
-1);
str = g_strdup_printf("[ %2f\n"
" %2f\n"
" %2f ]", valf[0], valf[1], valf[2]);
}
if (str)
{
g_object_set(G_OBJECT(cell), "text", str, NULL);
g_free(str);
}
}
void startSelect(VisuUiRenderingWindow *window)
{
visu_ui_rendering_window_pushInteractive(window, inter);
}
void stopSelect(VisuUiRenderingWindow *window)
{
visu_ui_rendering_window_popInteractive(window, inter);
}
static void onSelection(VisuInteractive *inter _U_, VisuInteractivePick pick _U_,
VisuNodeArray *array, VisuNode *node0,
VisuNode *node1 _U_, VisuNode *node2 _U_, gpointer data _U_)
{
getEquivalents(VISU_DATA(array), node0);
g_signal_handler_block(G_OBJECT(spinNode), onSpin_id);
gtk_spin_button_set_value(GTK_SPIN_BUTTON(spinNode), node0->number + 1);
g_signal_handler_unblock(G_OBJECT(spinNode), onSpin_id);
}
static void onSymmetryToggled(GtkToggleButton *toggle _U_, gpointer data _U_)
{
}
static void onSymmetryClicked(GtkButton *button _U_, gpointer spin)
{
VisuData *dataObj;
/* Get the current VisuData object. */
dataObj = visu_gl_node_scene_getData(visu_ui_rendering_window_getGlScene(visu_ui_main_class_getDefaultRendering()));
updateSymmetries(dataObj, gtk_spin_button_get_value(GTK_SPIN_BUTTON(spin)));
}
static void onTolChanged(GtkSpinButton *spin, gpointer data _U_)
{
VisuData *dataObj;
/* Get the current VisuData object. */
dataObj = visu_gl_node_scene_getData(visu_ui_rendering_window_getGlScene(visu_ui_main_class_getDefaultRendering()));
updateSymmetries(dataObj, gtk_spin_button_get_value(spin));
}
static void onVisuDataChanged(VisuUiMain *visu _U_, VisuData *dataObj,
gpointer data _U_)
{
VisuNodeArrayIter iter;
gtk_widget_set_sensitive(vbox, (dataObj !=(VisuData*)0));
updateSymmetries((VisuData*)0, 0);
if (dataObj)
{
visu_node_array_iter_new(VISU_NODE_ARRAY(dataObj), &iter);
gtk_spin_button_set_range(GTK_SPIN_BUTTON(spinNode), 0, iter.idMax + 1);
}
}
static void onSpinNode(GtkSpinButton *button, gpointer data _U_)
{
VisuData *dataObj;
VisuNode *node;
if (gtk_spin_button_get_value(button) == 0)
return;
/* Get the current VisuData object. */
dataObj = visu_gl_node_scene_getData(visu_ui_rendering_window_getGlScene(visu_ui_main_class_getDefaultRendering()));
node = visu_node_array_getFromId(VISU_NODE_ARRAY(dataObj),
(int)gtk_spin_button_get_value(button) - 1);
getEquivalents(dataObj, node);
}
static gboolean onRemoveEquivalents(gpointer data _U_)
{
timeout = 0;
return FALSE;
}
static void removeEquivalents(gpointer data)
{
VisuGlExtMarks *marks;
GArray *ids;
ids = (GArray*)data;
/* Get the current VisuData object. */
marks = visu_gl_node_scene_getMarks(visu_ui_rendering_window_getGlScene(visu_ui_main_class_getDefaultRendering()));
visu_gl_ext_marks_setHighlight(marks, ids, MARKS_STATUS_TOGGLE);
g_array_unref(ids);
}
static void getEquivalents(VisuData *dataObj, VisuNode *node)
{
guint j;
int i, nSym;
int *nodes;
GArray *ids;
gboolean found;
#if GLIB_MINOR_VERSION > 13
#define fact 1
#define G_TIMEOUT_ADD_FULL g_timeout_add_seconds_full
#else
#define fact 1000
#define G_TIMEOUT_ADD_FULL g_timeout_add_full
#endif
if (!sym)
updateSymmetries(dataObj, gtk_spin_button_get_value(GTK_SPIN_BUTTON(spinTol)));
g_return_if_fail(sym);
if (ab_symmetry_get_equivalent_atom(sym, &nodes, &nSym, node->number + 1) ==
AB_NO_ERROR)
{
ids = g_array_new(FALSE, FALSE, sizeof(guint));
for (i = 0; i < nSym; i++)
{
found = FALSE;
for ( j = 0; j < ids->len && !found; j++)
found = (nodes[i * 4 + 3] == g_array_index(ids, int, j) + 1);
if (!found)
{
j = nodes[i * 4 + 3] - 1;
g_array_append_val(ids, j);
}
}
g_free(nodes);
/* We remove possible earlier timeout. */
if (timeout > 0)
g_source_remove(timeout);
/* Set the new highlights. */
visu_gl_ext_marks_setHighlight
(visu_gl_node_scene_getMarks(visu_ui_rendering_window_getGlScene(visu_ui_main_class_getDefaultRendering())),
ids, MARKS_STATUS_SET);
/* Add the new timeout. */
timeout = G_TIMEOUT_ADD_FULL(G_PRIORITY_DEFAULT, 3 * fact,
onRemoveEquivalents, ids, removeEquivalents);
/* ids will be freed in the timeout. */
}
}
gpointer startThreadSymmetry(gpointer data _U_)
{
float xred0[3], xyz[3];
char *spGrp;
double box[3][3], genAfm[3], *xred;
int i, *typat, grpId, grpMagnId;
AbError errno;
VisuNodeArrayIter iter;
AbinitData *dt;
DBG_fprintf(stderr, "AB symmetry(%p): starting symmetry detection.\n",
(gpointer)g_thread_self());
dt = abinit_getDt();
visu_box_getCellMatrix(visu_boxed_getBox(VISU_BOXED(dt->data)), box);
ab_symmetry_set_lattice(dt->sym, box);
visu_node_array_iter_new(VISU_NODE_ARRAY(dt->data), &iter);
i = 0;
typat = g_malloc(sizeof(int) * iter.nAllStoredNodes);
xred = g_malloc(sizeof(double) * 3 * iter.nAllStoredNodes);
for (visu_node_array_iterStart(VISU_NODE_ARRAY(dt->data), &iter); iter.node;
visu_node_array_iterNext(VISU_NODE_ARRAY(dt->data), &iter))
{
typat[i] = iter.iElement;
visu_data_getNodePosition(dt->data, iter.node, xyz);
visu_box_convertXYZtoBoxCoordinates(visu_boxed_getBox(VISU_BOXED(dt->data)), xred0, xyz);
xred[3 * i + 0] = (double)xred0[0];
xred[3 * i + 1] = (double)xred0[1];
xred[3 * i + 2] = (double)xred0[2];
i += 1;
}
ab_symmetry_set_structure(dt->sym, iter.nAllStoredNodes, typat, xred);
g_free(typat);
g_free(xred);
/* Ask for the calculation of the symmetries. */
DBG_fprintf(stderr, "AB symmetry(%p): Ready to get symmetries from ABINIT.\n",
(gpointer)g_thread_self());
errno = ab_symmetry_get_group(dt->sym, &spGrp, &grpId,
&grpMagnId, genAfm);
DBG_fprintf(stderr, "AB symmetry(%p): return from ABINIT (%d).\n",
(gpointer)g_thread_self(), errno);
if (errno == AB_NO_ERROR || errno == AB_ERROR_SYM_BRAVAIS_XRED)
g_free(spGrp);
else if (errno != AB_ERROR_SYM_NOT_PRIMITIVE)
dt->error = g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"An error occured in ABINIT plug-in.");
abinit_mutexUnlock();
return (gpointer)0;
}
static void updateSymmetries(VisuData *dataObj, gdouble tol)
{
double genAfm[3];
int grpId, grpMagnId, centerId, nbrv;
char *spGrp;
gchar *str;
AbSymmetryMat *brvSyms;
int brvMat[3][3];
gchar *bravais[7] = {"triclinic", "monoclinic", "orthorhombic",
"tetragonal", "trigonal", "hexagonal", "cubic"};
gchar *center[7] = {"F", "F", "I", "P", "A", "B", "C"};
AbError errno;
#ifdef G_THREADS_ENABLED
GThread *ld_thread;
#endif
int nSym, *amf, iSym;
AbSymmetryMat *symOps;
AbSymmetryTrans *trans;
GtkTreeIter iter;
AbinitData *dt;
DBG_fprintf(stderr, "Abinit: upadte symmetries from %p.\n", (gpointer)dataObj);
if (sym)
ab_symmetry_free(sym);
sym = (AbSymmetry*)0;
gtk_list_store_clear(symList);
if (dataObj)
{
dt = abinit_getDirectDt();
dt->data = dataObj;
dt->sym = ab_symmetry_new();
dt->getMessages = FALSE;
dt->useSignals = FALSE;
DBG_fprintf(stderr, "AB symmetry: set tolerance to 10^%g.\n", tol);
ab_symmetry_set_tolerance(dt->sym, pow(10., tol));
#ifdef G_THREADS_ENABLED
abinit_mutexInit();
dt->error = (GError*)0;
#if GLIB_MINOR_VERSION < 32
ld_thread = g_thread_create(startThreadSymmetry, (gpointer)0,
TRUE, &(dt->error));
#else
ld_thread = g_thread_new(NULL, startThreadSymmetry, (gpointer)0);
#endif
DBG_fprintf(stderr, "AB symmetry: run ABINIT symmetry into a thread (%p).\n",
(gpointer)ld_thread);
if (ld_thread)
g_thread_join(ld_thread);
else
g_warning("Can't run thread for ABINIT symmetry.");
abinit_mutexRelease();
#else
startThreadSymmetry((gpointer)(&dt));
#endif
DBG_fprintf(stderr, "AB symmetry: return after thread exec (%p).\n",
(gpointer)dt->error);
if (!dt->error)
{
sym = dt->sym;
/* We get then the space group. */
DBG_fprintf(stderr, "AB symmetry: get group.\n");
errno = ab_symmetry_get_group(sym, &spGrp, &grpId,
&grpMagnId, genAfm);
if (errno == AB_NO_ERROR || errno == AB_ERROR_SYM_BRAVAIS_XRED)
{
str = g_strdup_printf("%s (#%d)", spGrp, grpId);
gtk_label_set_text(GTK_LABEL(lblSymId), str);
g_free(str);
g_free(spGrp);
DBG_fprintf(stderr, "AB symmetry: get matrices.\n");
if (ab_symmetry_get_matrices(sym, &nSym, &symOps, &trans, &amf) ==
AB_NO_ERROR)
{
for (iSym = 0; iSym < nSym; iSym++)
{
str = symAnalyse(dt->sym, iSym + 1);
gtk_list_store_append(symList, &iter);
gtk_list_store_set(symList, &iter, SYM_ID, iSym + 1,
SYM_MATRIX_00, symOps[iSym].mat[0][0],
SYM_MATRIX_01, symOps[iSym].mat[0][1],
SYM_MATRIX_02, symOps[iSym].mat[0][2],
SYM_MATRIX_10, symOps[iSym].mat[1][0],
SYM_MATRIX_11, symOps[iSym].mat[1][1],
SYM_MATRIX_12, symOps[iSym].mat[1][2],
SYM_MATRIX_20, symOps[iSym].mat[2][0],
SYM_MATRIX_21, symOps[iSym].mat[2][1],
SYM_MATRIX_22, symOps[iSym].mat[2][2],
SYM_TRANS_0, trans[iSym].vect[0],
SYM_TRANS_1, trans[iSym].vect[1],
SYM_TRANS_2, trans[iSym].vect[2],
SYM_COMMENT, str,
-1);
g_free(str);
}
g_free(symOps);
g_free(trans);
g_free(amf);
}
}
else
{
gtk_label_set_markup(GTK_LABEL(lblSymId), _("not primitive "));
}
DBG_fprintf(stderr, "AB symmetry: get bravais.\n");
if (ab_symmetry_get_bravais(sym, brvMat, &grpId,
¢erId, &nbrv, &brvSyms) == AB_NO_ERROR)
{
g_free(brvSyms);
str = g_strdup_printf("%s (%s)", _(bravais[grpId - 1]),
center[centerId+3]);
gtk_label_set_text(GTK_LABEL(lblSymName), str);
g_free(str);
}
else
gtk_label_set_text(GTK_LABEL(lblSymName), "!");
/* If the bravais lattice doesn't match with the xred bravais
lattice, we print a message. */
if (errno == AB_ERROR_SYM_BRAVAIS_XRED)
gtk_widget_show(lblSymWarning);
else
gtk_widget_hide(lblSymWarning);
gtk_widget_set_sensitive(vboxSym, (dataObj != (VisuData*)0));
}
else
{
visu_ui_raiseWarning(_("ABINIT symmetry calculation"),
dt->error->message, (GtkWindow*)0);
g_error_free(dt->error);
ab_symmetry_free(dt->sym);
sym = (AbSymmetry*)0;
gtk_widget_set_sensitive(vboxSym, FALSE);
}
}
else
{
gtk_label_set_text(GTK_LABEL(lblSymName), "");
gtk_label_set_text(GTK_LABEL(lblSymId), "");
}
}
static gchar* symAnalyse(AbSymmetry *sym, int iSym)
{
AbError error;
int type;
gchar *label;
error = ab_symmetry_get_type(sym, &type, &label, iSym);
if (error == AB_NO_ERROR)
return label;
else
return g_strdup(_("Unknown symmetry"));
}
v_sim-3.8.0/lib/plug-ins/abinit/ab_symmetry.h 0000664 0000000 0000000 00000004133 13701103005 0021104 0 ustar 00root root 0000000 0000000 /* EXTRAITS DE LA LICENCE
Copyright CEA, contributeurs : Luc BILLARD et Damien
CALISTE, laboratoire L_Sim, (2001-2005)
Adresse ml :
BILLARD, non joignable par ml ;
CALISTE, damien P caliste AT cea P fr.
Ce logiciel est un programme informatique servant visualiser des
structures atomiques dans un rendu pseudo-3D.
Ce logiciel est rgi par la licence CeCILL soumise au droit franais et
respectant les principes de diffusion des logiciels libres. Vous pouvez
utiliser, modifier et/ou redistribuer ce programme sous les conditions
de la licence CeCILL telle que diffuse par le CEA, le CNRS et l'INRIA
sur le site "http://www.cecill.info".
Le fait que vous puissiez accder cet en-tte signifie que vous avez
pris connaissance de la licence CeCILL, et que vous en avez accept les
termes (cf. le fichier Documentation/licence.fr.txt fourni avec ce logiciel).
*/
/* LICENCE SUM UP
Copyright CEA, contributors : Luc BILLARD et Damien
CALISTE, laboratoire L_Sim, (2001-2005)
E-mail address:
BILLARD, not reachable any more ;
CALISTE, damien P caliste AT cea P fr.
This software is a computer program whose purpose is to visualize atomic
configurations in 3D.
This software is governed by the CeCILL license under French law and
abiding by the rules of distribution of free software. You can use,
modify and/ or redistribute the software under the terms of the CeCILL
license as circulated by CEA, CNRS and INRIA at the following URL
"http://www.cecill.info".
The fact that you are presently reading this means that you have had
knowledge of the CeCILL license and that you accept its terms. You can
find a copy of this licence shipped with this software at Documentation/licence.en.txt.
*/
#ifndef AB_SYMMETRY_H
#define AB_SYMMETRY_H
#include
GtkWidget* buildTab(VisuUiMain *main, gchar **label,
gchar **help, GtkWidget **radio);
void startSelect(VisuUiRenderingWindow *window);
void stopSelect(VisuUiRenderingWindow *window);
#endif
v_sim-3.8.0/lib/plug-ins/abinit/abi_common.h 0000664 0000000 0000000 00000026712 13701103005 0020663 0 ustar 00root root 0000000 0000000 /* abi_common.h */
/*
* Copyright (C) 2008-2016 ABINIT Group (MG)
*
* This file is part of the ABINIT software package. For license information,
* please see the COPYING file in the top-level directory of the ABINIT source
* distribution.
*
*/
#ifndef _ABINIT_COMMON_H
#define _ABINIT_COMMON_H
/*
* Language standards requires the existance of pre-defined macros
* Microsoft Visual C++ does not define __STDC__,
* Sun Workshop 4.2 supports C94 without setting __STDC_VERSION__ to the proper value
*/
#if defined (__STDC__)
# define PREDEF_STANDARD_C_1989 /** ANSI X3.159-1989 **/
# if defined (__STDC_VERSION__)
# define PREDEF_STANDARD_C_1990 /** ISO/IEC 9899:1990 **/
# if (__STDC_VERSION__ >= 199409L)
# define PREDEF_STANDARD_C_1994 /** ISO/IEC 9899-1:1994 **/
# endif
# if (__STDC_VERSION__ >= 199901L)
# define PREDEF_STANDARD_C_1999 /** ISO/IEC 9899:1999 **/
# endif
# endif
#endif
/** #define DEBUG_MODE **/
#if defined(HAVE_FC_LONG_LINES) || defined(__INTEL_COMPILER) || defined(FC_NAG) || !defined(HAVE_FC_MACRO_NEWLINE)
# define NEWLINE ;
#else
# define NEWLINE \newline
#endif
/**
#ifdef FC_NAG
# undef HAVE_FC_LONG_LINES
# define HAVE_FC_LONG_LINES
#endif
**/
/*
* These macros are used to pass information on the file and the line to the children if the compiler supports long lines.
* Remember, indeed, that ISO doesn't define any standard and __FILE__ could expand to the full path name.
* This can lead to compilation errors if the compiler does not accept statements longer than 132 columns.
*/
#ifdef HAVE_FC_LONG_LINES
#define _FILE_LINE_ARGS_ ,file=__FILE__, line=__LINE__
#define _FILE_ABIFUNC_LINE_ARGS_ ,file=__FILE__, func=ABI_FUNC, line=__LINE__
#else
#define _FILE_LINE_ARGS_
#define _FILE_ABIFUNC_LINE_ARGS_
#endif
/** this does not work with gfort, pgi, **/
#if defined (FC_GNU) || defined(FC_G95) || defined (FC_PGI)
#define QUOTE(x) 'x'
#else
#define QUOTE(x) #x
#endif
/** Token concatenation
1) ANSI CPP
2) Traditional CPP
**/
#if defined (FC_INTEL)
#define CONCAT(x,y) x ## y
#else
#define CONCAT(x,y) x/**/y
#endif
#define BYTE_SIZE(array) PRODUCT(SHAPE(array)) * DBLE(KIND(array))
/*
* ABI_ abinit macros.
* DBG_ macros for debugging. Defined only if abinit is compiled in DEBUG_MODE.
* MSG_ macros for logging.
*/
#define ABI_CHECK(expr, str) if (.not.(expr)) call assert(.FALSE., str _FILE_LINE_ARGS_)
#define ABI_CHECK_MPI(ierr, msg) call check_mpi_ierr(ierr, msg _FILE_LINE_ARGS_)
/* This macro is used in low-level MPI wrappers to return mpierr to the caller
* so that one can locate the problematic call. Use it wisely since it may cause memory leaks.
* #define ABI_HANDLE_MPIERR(mpierr) ABI_CHECK_MPI(mpierr,"ABI_HANDLE: Fatal error")
*/
#define ABI_HANDLE_MPIERR(mpierr) if (mpierr/=MPI_SUCCESS) RETURN
/* Macros for memory checking and profiling
* TODO
* Add option to check automatically the exit status of allocate so that we can abort gracefully if oom.
* and abipy can detect the problem.
*
* ABI_ALLOCATE --> Allocate memory for intrinsic datatypes (real, integer, complex).
* ABI_CALLOC --> Clear alloc: same as ABI_ALLOCATE but initializes memory with zeros
* ABI_DEALLOCATE --> Free memory allocated by ABI_ALLOCATE
*
* To allocate/deallocate arrays of user-defined type use:
*
* ABI_DT_ALLOCATE
* ABI_DT_DEALLOCATE
*
* Note for programmers using OpenMP:
* Do not use stat=ABI_ALLOC_STAT_ABI inside an OpenMP parallel region
* ABI_ALLOC_STAT_ABI is a global variable defined in m_profiling_abi.F90
* and this can have a detrimental effect if the allocation is done inside an OpenMP parallel region.
*
#define HAVE_MEM_PROFILING
*/
#ifdef HAVE_MEM_PROFILING
/*
These macros are used to get the memory address of the objet and the memory allocated.
- loc returns the address and is a language extension supported by gfortran and ifort.
- storage_size was introduced in F2003
Both loc and storage_size are polymorphic so one can use it with intrinsic types as well
as user-defined datatypes.
*/
# define _LOC(x) int(loc(x), kind=8)
# define _MEM(arr) product(int(shape(arr), kind=8)) * storage_size(arr, kind=8)/8
/* and now the debugging macros */
# define ABI_ALLOCATE(ARR, SIZE) \
allocate(ARR SIZE) NEWLINE \
call abimem_record(0, QUOTE(ARR), _LOC(ARR), "A", _MEM(ARR), __FILE__, ABI_FUNC, __LINE__)
# define ABI_DEALLOCATE(ARR) \
call abimem_record(0, QUOTE(ARR), _LOC(ARR), "D", - _MEM(ARR), __FILE__, ABI_FUNC, __LINE__) NEWLINE \
deallocate(ARR)
# define ABI_STAT_ALLOCATE(ARR,SIZE,ierr) \
allocate(ARR SIZE, stat=ierr) NEWLINE \
call abimem_record(0, QUOTE(ARR), _LOC(ARR), "A", _MEM(ARR), __FILE__, ABI_FUNC, __LINE__)
# define ABI_DATATYPE_ALLOCATE(ARR,SIZE) \
allocate(ARR SIZE) NEWLINE \
call abimem_record(0, QUOTE(ARR), _LOC(ARR), "A", _MEM(ARR), __FILE__, ABI_FUNC, __LINE__)
# define ABI_DATATYPE_DEALLOCATE(ARR) \
call abimem_record(0, QUOTE(ARR), _LOC(ARR), "D", - _MEM(ARR), __FILE__, ABI_FUNC, __LINE__) NEWLINE \
deallocate(ARR)
#else
/* macros used in production */
# define ABI_ALLOCATE(ARR,SIZE) allocate(ARR SIZE)
# define ABI_DEALLOCATE(ARR) deallocate(ARR)
# define ABI_STAT_ALLOCATE(ARR,SIZE,ierr) allocate(ARR SIZE, stat=ierr)
# define ABI_DATATYPE_ALLOCATE(ARR,SIZE) allocate(ARR SIZE)
# define ABI_DATATYPE_DEALLOCATE(ARR) deallocate(ARR)
#endif
/* Macros defined in terms of previous macros */
#define ABI_CALLOC(ARR,SIZE) ABI_ALLOCATE(ARR, SIZE) NEWLINE ARR = zero
/* Shorthand versions */
#define ABI_MALLOC(ARR,SIZE) ABI_ALLOCATE(ARR,SIZE)
#define ABI_FREE(ARR) ABI_DEALLOCATE(ARR)
#define ABI_STAT_MALLOC(ARR,SIZE,ierr) ABI_STAT_ALLOCATE(ARR,SIZE,ierr)
#define ABI_DT_MALLOC(ARR,SIZE) ABI_DATATYPE_ALLOCATE(ARR,SIZE)
#define ABI_DT_FREE(ARR) ABI_DATATYPE_DEALLOCATE(ARR)
/* Macro for checking whether allocation was successful
#define ABI_CHECK_ALLOC(msg) if (ABI_ALLOC_STAT_ABI/=0) MSG_ERROR(msg)
*/
/* Macro used to deallocate memory allocated by Fortran libraries that do not use m_profiling_abi.F90
In this case, indeed, we should not count the deallocation */
#define ABI_FREE_NOCOUNT(arr) deallocate(arr)
/*
* Macros to allocate/deallocate depending on the status of the entity
* Caveat: pointers must use ABI_PTR_FREE_IF
*
#define ABI_MALLOC_IFNOT(ARR) if (.not.allocated(ARR)) ABI_MALLOC(ARR)
#define ABI_SFREE(ARR) if (allocated(ARR)) ABI_FREE(ARR)
#define ABI_SFREE_PTR(PTR) if (associated(PTR)) ABI_FREE(PTR)
*/
/* Macros used in debug mode */
#ifdef DEBUG_MODE
# define ASSERT(expr) if (.not.expr) call assert((expr), "Assertion failed" _FILE_LINE_ARGS_)
# define ASSERT_IF(condition, expr) if (condition) call assert((expr), "Assertion failed" _FILE_LINE_ARGS_)
# define DBG_CHECK(expr,str) if (.not.expr) call assert((expr), str _FILE_LINE_ARGS_)
# define DBG_ENTER(mode) call sentinel(1,mode _FILE_ABIFUNC_LINE_ARGS_)
# define DBG_EXIT(mode) call sentinel(2,mode _FILE_ABIFUNC_LINE_ARGS_)
/* Stop if two arrays have different shape */
# define DBG_EQSHAPE(arr1, arr2) if (any(shape(arr1)/=shape(arr2))) MSG_ERROR("Different shape")
#else
/* nops */
# define ASSERT(expr)
# define ASSERT_IF(condition, expr)
# define DBG_CHECK(expr,str)
# define DBG_ENTER(mode)
# define DBG_EXIT(mode)
# define DBG_EQSHAPE(arr1, arr2)
#endif
/* Macro for basic messages */
#define MSG_COMMENT(msg) call msg_hndl(msg,"COMMENT", "PERS" _FILE_LINE_ARGS_)
#define MSG_WARNING(msg) call msg_hndl(msg,"WARNING", "PERS" _FILE_LINE_ARGS_)
#define MSG_ERROR(msg) call msg_hndl(msg,"ERROR", "PERS" _FILE_LINE_ARGS_)
#define MSG_ERROR_CLASS(msg, cls) call msg_hndl(msg, cls , "PERS" _FILE_LINE_ARGS_)
#define MSG_BUG(msg) call msg_hndl(msg,"BUG", "PERS" _FILE_LINE_ARGS_)
#define MSG_ERROR_NODUMP(msg) call msg_hndl(msg, "ERROR", "PERS", NODUMP=.TRUE. _FILE_LINE_ARGS_)
#define MSG_ERROR_NOSTOP(msg,ierr) \
ierr=ierr+1; call msg_hndl(msg, "ERROR", "PERS", NOSTOP=.TRUE. _FILE_LINE_ARGS_)
#define ETSF_CHECK_ERROR(lstat,Error_data) if (.not. lstat) call abietsf_msg_hndl(lstat,Error_data,"PERS" _FILE_LINE_ARGS_)
#define ETSF_WARN(lstat,Error_data) call abietsf_warn(lstat,Error_data,"PERS" _FILE_LINE_ARGS_)
#define NCF_CHECK(ncerr) if (ncerr/=nf90_noerr) call netcdf_check(ncerr,"No msg from caller" _FILE_LINE_ARGS_)
#define NCF_CHECK_MSG(ncerr,msg) if (ncerr/=nf90_noerr) call netcdf_check(ncerr,msg _FILE_LINE_ARGS_)
#define NOT_IMPLEMENTED_ERROR() MSG_ERROR("Not Implemented Error")
/* Macro to deprecate particular features. */
#define MSG_DEPRECATE(msg) call wrtout(ab_out, msg, "COLL")
/*
#define MSG_DEPRECATE(msg) MSG_ERROR(msg)
*/
/* Macro for clean exit */
/*
#define ABI_EXIT(exit_status) call leave_new("COLL",exit_status=exit_status,print_config=.False.)
*/
/* Macros used for stopping the code if external libraries have not been enabled */
#define NETCDF_NOTENABLED_ERROR() MSG_ERROR("netcdf is not activated. Use configure --enable-netcdf")
#ifdef HAVE_FC_LONG_LINES
#define BIGDFT_NOTENABLED_ERROR() call bigdft_lib_error(__FILE__, __LINE__)
#else
#define BIGDFT_NOTENABLED_ERROR() call bigdft_lib_error()
#endif
/* Write a warning if msg is not empty */
#define MSG_WARNING_IF(msg) if (len_trim(msg)/=0) MSG_WARNING(msg)
/* Dummy use of unused arguments to silence compiler warnings */
#define ABI_UNUSED(var) if (.FALSE.) call unused_var(var)
#ifdef HAVE_TIMER_PAPI
# define XPAPI_CHECK(check,msg) if (check/=PAPI_OK) call xpapi_handle_error(check, msg _FILE_LINE_ARGS_)
#else
# define XPAPI_CHECK(check,msg)
#endif
/* Portable support for /dev/null */
#if defined HAVE_OS_WINDOWS
#define NULL_FILE "NUL"
#else
#define NULL_FILE "/dev/null"
#endif
/* Macros for Fortran IO (requires m_io_tools module) */
#ifdef DEBUG_MODE
/* # define ABI_FCLOSE(fort_unit, msg) close(fort_unit) */
# define ABI_FCLOSE(fort_unit, msg) if (close_unit(fort_unit, msg)/=0) MSG_ERROR(msg)
#else
/* # define ABI_FCLOSE(fort_unit, msg) close(fort_unit) */
# define ABI_FCLOSE(fort_unit, msg) if (close_unit(fort_unit, msg)/=0) MSG_WARNING(msg)
#endif
/* F2003 support */
#define ABI_CHECK_CNULL(cptr,msg) if (.not.C_ASSOCIATED(cptr)) MSG_ERROR(msg)
#ifdef HAVE_FC_ASYNC
#define ABI_ASYNC ,asynchronous
#else
#define ABI_ASYNC
#endif
#ifdef HAVE_FC_PRIVATE
#define ABI_PRIVATE ,private
#else
#define ABI_PRIVATE
#endif
#ifdef HAVE_FC_PROTECTED
#define ABI_PROTECTED ,protected
#else
#define ABI_PROTECTED
#endif
/* F2008 support */
#ifdef HAVE_FC_CONTIGUOUS
#define ABI_CONTIGUOUS contiguous,
#else
#define ABI_CONTIGUOUS
#endif
/*
* Temporary trick used to pass contiguous array descriptors to F90 routines
* Mainly used to avoid copy-in copy-out in m_abi_linalg
#define DEV_CONTARRD contiguous,
*/
#define DEV_CONTARRD
/* OpenMP support */
#ifndef HAVE_OMP_COLLAPSE
#define COLLAPSE(x)
#endif
/* DFTI macros (should be declared in m_dfti but build-sys tests complain */
#define DFTI_CHECK(status) if (status/=0) call dfti_check_status(status _FILE_LINE_ARGS_)
/* Macros used in the GW code */
#ifdef HAVE_GW_DPC
# define GWPC_CONJG(cvar) DCONJG(cvar)
# define GWPC_CMPLX(re,im) DCMPLX(re,im)
#else
# define GWPC_CONJG(cvar) CONJG(cvar)
# define GWPC_CMPLX(re,im) CMPLX(re,im)
#endif
/* Macros used for particular slaves of the Abinit tests farm */
/*
* IBM6 has a very problematic IO. Flushing the IO buffer helps avoid segmentation fault
* To disable these tricks, comment the three lines below.
* */
#ifdef FC_IBM
#define HAVE_IBM6
#endif
#undef HAVE_IBM6
#ifdef HAVE_IBM6
#define _IBM6(message) call wrtout(std_out,message,"COLL",do_flush=.True.)
#else
#define _IBM6(message)
#endif
/*
*/
#define DEV_MG_WFK
#endif
/* _ABINIT_COMMON_H */
v_sim-3.8.0/lib/plug-ins/abinit/abinit.c 0000664 0000000 0000000 00000070155 13701103005 0020021 0 ustar 00root root 0000000 0000000 /* EXTRAITS DE LA LICENCE
Copyright CEA, contributeurs : Luc BILLARD et Damien
CALISTE, laboratoire L_Sim, (2001-2005)
Adresse ml :
BILLARD, non joignable par ml ;
CALISTE, damien P caliste AT cea P fr.
Ce logiciel est un programme informatique servant visualiser des
structures atomiques dans un rendu pseudo-3D.
Ce logiciel est rgi par la licence CeCILL soumise au droit franais et
respectant les principes de diffusion des logiciels libres. Vous pouvez
utiliser, modifier et/ou redistribuer ce programme sous les conditions
de la licence CeCILL telle que diffuse par le CEA, le CNRS et l'INRIA
sur le site "http://www.cecill.info".
Le fait que vous puissiez accder cet en-tte signifie que vous avez
pris connaissance de la licence CeCILL, et que vous en avez accept les
termes (cf. le fichier Documentation/licence.fr.txt fourni avec ce logiciel).
*/
/* LICENCE SUM UP
Copyright CEA, contributors : Luc BILLARD et Damien
CALISTE, laboratoire L_Sim, (2001-2005)
E-mail address:
BILLARD, not reachable any more ;
CALISTE, damien P caliste AT cea P fr.
This software is a computer program whose purpose is to visualize atomic
configurations in 3D.
This software is governed by the CeCILL license under French law and
abiding by the rules of distribution of free software. You can use,
modify and/ or redistribute the software under the terms of the CeCILL
license as circulated by CEA, CNRS and INRIA at the following URL
"http://www.cecill.info".
The fact that you are presently reading this means that you have had
knowledge of the CeCILL license and that you accept its terms. You can
find a copy of this licence shipped with this software at Documentation/licence.en.txt.
*/
#include
#include "abinit.h"
#include
#include
#include
#include
#include
#include
#include
#include
#include "ab_symmetry.h"
/* For compatibility with older version. */
#ifndef AB6_INVARS_STR
#define AB6_INVARS_STR(A) #A
#endif
#ifndef ab6_error_string_from_id
#define ab6_error_string_from_id(A) #A
#endif
#define ABINIT_DT "ABINIT_datasets"
#define ABINIT_DESCRIPTION _("" \
"This plug-in introduces support for\n" \
"crystallographic structures in\n" \
"ABINIT input files. ")
#define ABINIT_AUTHORS "Caliste Damien"
/* Local methods */
#ifdef HAVE_ABINIT_PARSER
static void abStructuralInit(VisuRendering *method);
static void abSpinInit(VisuRendering *method);
static gboolean loadAbinitIn(VisuData *data, const gchar* filename,
ToolFileFormat *format, int nSet,
GCancellable *cancel, GError **error);
static gboolean loadAbinitSpin(VisuData *data, const gchar* filename,
ToolFileFormat *format, int nSet,
GCancellable *cancel, GError **error);
static gpointer parseAbinitThread(gpointer data);
static GError* loadAbinit(VisuData *data, AbInvars *dt, int nSet);
static gboolean waitDt(gpointer data);
static void freeDt(gpointer dt);
static gchar** readPseudoFiles(AbinitData *dt);
#endif
/* Local variables */
static gchar *iconPath;
/* Required methods for a loadable module. */
gboolean abinitInit()
{
DBG_fprintf(stderr, "Abinit: loading plug-in 'abinit'...\n");
iconPath = g_build_filename(V_SIM_PIXMAPS_DIR, "abinit.png", NULL);
#ifdef HAVE_ABINIT_PARSER
DBG_fprintf(stderr, "Abinit: declare a new rendering load method.\n");
abStructuralInit(visu_rendering_getByName(VISU_RENDERING_ATOMIC_NAME));
DBG_fprintf(stderr, "Abinit: declare a new spin load method.\n");
abSpinInit(visu_rendering_getByName(VISU_RENDERING_SPIN_NAME));
ab_mpi_init();
#endif
return TRUE;
}
gboolean abinitInitGtk()
{
DBG_fprintf(stderr, "Abinit: declare a new interactive tab.\n");
visu_ui_interactive_addAction(buildTab, startSelect, stopSelect);
return TRUE;
}
const char* abinitGet_description()
{
return ABINIT_DESCRIPTION;
}
const char* abinitGet_authors()
{
return ABINIT_AUTHORS;
}
const char* abinitGet_icon()
{
return iconPath;
}
#ifdef HAVE_ABINIT_PARSER
static void abStructuralInit(VisuRendering *method)
{
#ifdef HAVE_NEW_WITH_PSEUDO
const gchar *type[] = {"*.in", "*.files", (char*)0};
#else
const gchar *type[] = {"*.in", (char*)0};
#endif
visu_rendering_addFileFormat(method, 0,
tool_file_format_new(_("ABINIT input file format"),
type),
95, loadAbinitIn);
}
#endif
static GMutex *dt_mutex = (GMutex*)0;
void abinit_mutexInit()
{
if (!dt_mutex)
{
#if GLIB_MINOR_VERSION < 32
dt_mutex = g_mutex_new();
#else
dt_mutex = g_malloc(sizeof(GMutex));
g_mutex_init(dt_mutex);
#endif
}
}
void abinit_mutexRelease()
{
if (dt_mutex)
{
#if GLIB_MINOR_VERSION < 32
g_mutex_free(dt_mutex);
#else
g_mutex_clear(dt_mutex);
#endif
dt_mutex = (GMutex*)0;
}
}
void abinit_mutexUnlock()
{
if (dt_mutex)
g_mutex_unlock(dt_mutex);
}
static AbinitData ABINIT_DATA;
AbinitData* abinit_getDt()
{
if (!g_mutex_trylock(dt_mutex))
return (AbinitData*)0;
else
return &ABINIT_DATA;
}
AbinitData* abinit_getDirectDt()
{
return &ABINIT_DATA;
}
#ifdef HAVE_ABINIT_PARSER
static gboolean loadAbinitIn(VisuData *data, const gchar* filename,
ToolFileFormat *format _U_, int nSet,
GCancellable *cancel, GError **error)
{
#ifdef G_THREADS_ENABLED
GThread *ld_thread;
#endif
AbinitData *dt;
AbInvars *dataset;
g_return_val_if_fail(error && !*error, FALSE);
/* Try to see if data has already read this dataset. */
dataset = (AbInvars*)g_object_get_data(G_OBJECT(data), ABINIT_DT);
if (dataset)
{
*error = loadAbinit(data, dataset, nSet);
return TRUE;
}
/* Read the file, since it's the first time. */
dt = abinit_getDirectDt();
dt->dt = (AbInvars*)0;
dt->filename = g_strdup(filename);
dt->error = (GError*)0;
dt->isABFormat = FALSE;
dt->data = data;
dt->nSet = nSet;
dt->getMessages = TRUE;
dt->messages = g_async_queue_new();
dt->useSignals = TRUE;
dt->signals = g_async_queue_new();
dt->cancel = cancel;
#ifdef G_THREADS_ENABLED
abinit_mutexInit();
ld_thread = g_thread_create(parseAbinitThread, (gpointer)0, FALSE, error);
DBG_fprintf(stderr, "AB structure: run ABINIT parsing into a thread (%p) from me (%p).\n",
(gpointer)ld_thread, (gpointer)g_thread_self());
if (ld_thread)
{
g_async_queue_pop(dt->signals);
DBG_fprintf(stderr, "AB structure: start waiting.\n");
g_idle_add_full(G_PRIORITY_LOW, waitDt, (gpointer)0, (GDestroyNotify)0);
}
else
g_warning("Can't run thread for ABINIT parsing.");
#else
DBG_fprintf(stderr, "AB structure: run ABINIT parsing directly.\n");
*error = (GError*)parseAbinitThread((gpointer)(&dt));
#endif
while(g_main_context_pending(NULL))
g_main_context_dispatch(g_main_context_default());
if (dt->error)
*error = dt->error;
g_async_queue_unref(dt->signals);
g_async_queue_unref(dt->messages);
abinit_mutexRelease();
g_free(dt->filename);
DBG_fprintf(stderr, "AB structure: file parsed, returns %d.\n", dt->isABFormat);
return dt->isABFormat;
}
static gpointer parseAbinitThread(gpointer data _U_)
{
AbinitData *dt;
AbInvars *dt_;
gchar **pseudos;
DBG_fprintf(stderr, "AB(%p) main: get the dt structure.\n",
(gpointer)g_thread_self());
dt = abinit_getDt();
g_return_val_if_fail(dt, (gpointer)0);
/* Send a signal to V_Sim to say that parsing will start. */
g_async_queue_push(dt->signals, GINT_TO_POINTER(TRUE));
/* Try to see if the provided file is a *.files with pseudo
information. */
pseudos = readPseudoFiles(dt);
if (!dt->error)
{
/* Read the file and store its contain as a string. */
DBG_fprintf(stderr, "AB(%p) main: read and store input file '%s'.\n",
(gpointer)g_thread_self(), dt->filename);
#ifdef HAVE_NEW_WITH_PSEUDO
DBG_fprintf(stderr, "AB(%p) main: pseudo list %p.\n",
(gpointer)g_thread_self(), (gpointer)pseudos);
dt_ = ab_invars_new_from_file_with_pseudo(dt->filename, (const char**)pseudos);
#else
dt_ = ab_invars_new_from_file(dt->filename);
if (pseudos)
g_warning("Unsupported ABINIT input file with pseudo-potential information.");
#endif
if (pseudos)
g_strfreev(pseudos);
/* If we reach here, it means that no error happened. */
dt->dt = dt_;
}
DBG_fprintf(stderr, "AB(%p) main: unlock mutex, other thread can access dt.\n",
(gpointer)g_thread_self());
abinit_mutexUnlock();
return (gpointer)0;
}
static gboolean waitDt(gpointer data _U_)
{
AbinitData *dt;
gpointer mess;
dt = abinit_getDirectDt();
/* We stop on cancel, without error. */
if (g_cancellable_is_cancelled(dt->cancel))
{
/* We push a message in the queue to be tested by ABINIT. */
g_async_queue_push(dt->signals, GINT_TO_POINTER(TRUE));
return TRUE;
}
mess = g_async_queue_try_pop(dt->messages);
if (mess)
{
visu_object_setLoadMessage(VISU_OBJECT_INSTANCE, (const gchar*)mess);
g_free(mess);
}
/* DBG_fprintf(stderr, "AB structure: waiting...\n"); */
dt = abinit_getDt();
if (!dt)
return TRUE;
/* We empty the message queue, in case. */
DBG_fprintf(stderr, "AB structure: empty the queue.\n");
while (g_async_queue_length(dt->messages) > 0)
{
DBG_fprintf(stderr, " | emptying.\n");
g_free(g_async_queue_pop(dt->messages));
}
DBG_fprintf(stderr, "AB structure: stop waiting, analyse.\n");
dt->isABFormat = TRUE;
if (dt->error && dt->error->code == TOOL_FILE_FORMAT_ERROR_FILE)
{
dt->isABFormat = FALSE;
g_error_free(dt->error);
dt->error = (GError*)0;
abinit_mutexUnlock();
return FALSE;
}
else if (dt->error)
{
abinit_mutexUnlock();
return FALSE;
}
else
{
dt->error = loadAbinit(dt->data, dt->dt, dt->nSet);
/* We attach this Abinit dataset to this VisuData. */
DBG_fprintf(stderr, "AB structure: add '%s' to VisuData %p.\n",
ABINIT_DT, (gpointer)dt->data);
g_object_set_data_full(G_OBJECT(dt->data), ABINIT_DT, (gpointer)dt->dt, freeDt);
}
abinit_mutexUnlock();
return FALSE;
}
static void freeDt(gpointer dt)
{
DBG_fprintf(stderr, "AB structure: release ABINIT resources.\n");
ab_invars_free((AbInvars*)dt);
}
static gchar** readPseudoFiles(AbinitData *dt)
{
GIOChannel *ioFile;
GString *line= (GString*)0;
gchar *inFile;
GList *lst, *tmpLst;
gchar **out;
int i;
DBG_fprintf(stderr, "AB(%p) main: read '%s' to find pseudo files.\n",
(gpointer)g_thread_self(), dt->filename);
ioFile = g_io_channel_new_file(dt->filename, "r", NULL);
if (!ioFile)
return (gchar**)0;
line = g_string_new("");
if (g_io_channel_read_line_string(ioFile, line, NULL, NULL) != G_IO_STATUS_NORMAL)
{
g_io_channel_shutdown(ioFile, FALSE, NULL);
g_io_channel_unref(ioFile);
g_string_free(line, TRUE);
return (gchar**)0;
}
inFile = g_strstrip(g_strdup(line->str));
/* We test inFile in case. */
DBG_fprintf(stderr, "AB(%p) main: testing '%s' as input file.\n",
(gpointer)g_thread_self(), inFile);
if (!g_file_test(inFile, G_FILE_TEST_EXISTS | G_FILE_TEST_IS_REGULAR))
{
g_io_channel_shutdown(ioFile, FALSE, NULL);
g_io_channel_unref(ioFile);
g_string_free(line, TRUE);
g_free(inFile);
return (gchar**)0;
}
/* From now on, we consider that we have a valid *.files file. */
for (i = 0; i < 4; i++)
if (g_io_channel_read_line_string(ioFile, line, NULL, &dt->error) != G_IO_STATUS_NORMAL)
{
g_io_channel_shutdown(ioFile, FALSE, NULL);
g_io_channel_unref(ioFile);
g_string_free(line, TRUE);
g_free(inFile);
return (gchar**)0;
}
lst = (GList*)0;
while (g_io_channel_read_line_string(ioFile, line, NULL, &dt->error) == G_IO_STATUS_NORMAL)
{
lst = g_list_append(lst, (gpointer)g_strstrip(g_strdup(line->str)));
DBG_fprintf(stderr, "AB(%p) main: testing '%s' as a pseudo.\n",
(gpointer)g_thread_self(), (gchar*)lst->data);
if (!g_file_test((const gchar*)lst->data, G_FILE_TEST_EXISTS | G_FILE_TEST_IS_REGULAR))
{
dt->error = g_error_new(VISU_ERROR_RENDERING, TOOL_FILE_FORMAT_ERROR_FILE,
"Invalid psedo-potential file '%s'.",
(const gchar*)lst->data);
g_io_channel_shutdown(ioFile, FALSE, NULL);
g_io_channel_unref(ioFile);
g_string_free(line, TRUE);
g_free(inFile);
for (tmpLst = lst; tmpLst; tmpLst = g_list_next(tmpLst))
g_free(tmpLst->data);
g_list_free(lst);
return (gchar**)0;
}
}
g_string_free(line, TRUE);
out = g_malloc(sizeof(gchar*) * (g_list_length(lst) + 1));
for (i = 0, tmpLst = lst; tmpLst; i++, tmpLst = g_list_next(tmpLst))
out[i] = tmpLst->data;
out[i] = (gchar*)0;
g_list_free(lst);
g_free(dt->filename);
dt->filename = inFile;
return out;
}
#endif
void FC_FUNC(wrtout, WRTOUT)(int *unit,char message[500], char mode_paral[4])
{
gchar *buf, *ptError, *ptInvars0, *ptInstrng, *ptSize, *ptLen, *ptMinus;
AbinitData *dt;
dt = abinit_getDirectDt();
g_return_if_fail(dt);
#ifdef G_THREADS_ENABLED
if (dt->useSignals && g_async_queue_try_pop(dt->signals))
{
dt->error = g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_CANCEL,
"Loading process cancelled.");
abinit_mutexUnlock();
g_thread_exit((gpointer)0);
}
#endif
buf = g_strndup(message, 500);
g_strstrip(buf);
DBG_fprintf(stderr, "AB(%p) main: wrtout(%d %c%c%c%c) %s\n", (gpointer)g_thread_self(),
*unit, mode_paral[0], mode_paral[1], mode_paral[2], mode_paral[3], buf);
/* We analyse buf. If, it contains an error, we test if it is
about natom in inarvs0. If so, the file is not a valid ABINIT
file. On the contrary, we get the message and raise an error. */
ptError = strstr(buf, "ERROR");
if (!ptError)
ptError = strstr(buf, "BUG");
if (!ptError)
ptError = strstr(buf, "Error");
ptInvars0 = strstr(buf, "Input natom must be defined");
ptInstrng = strstr(buf, "The occurence of a tab");
ptSize = strstr(buf, "The size of your input file");
ptLen = strstr(buf, "The number of lines already read from input file=");
ptMinus = strstr(buf, "the occurence of a minus sign followed");
if (ptError && ptInvars0)
dt->error = g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_FILE,
"Not an ABINIT file (no 'natom' keyword found).");
else if (ptError && ptInstrng)
dt->error = g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_FILE,
"Not an ABINIT file (tab characters found in the file).");
else if (ptError && ptSize)
dt->error = g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_FILE,
"Not an ABINIT file (input file too long).");
else if (ptError && ptLen)
dt->error = g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_FILE,
"Not an ABINIT file (too many lines).");
else if (ptError && ptMinus)
dt->error = g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_FILE,
"Not an ABINIT file (minus space error).");
else if (ptError)
dt->error = g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_FORMAT, "%s", buf);
else
dt->error = (GError*)0;
if (dt->getMessages && strstr(buf, "getkgrid"))
g_async_queue_push(dt->messages, buf);
else
g_free(buf);
if (dt->error)
{
DBG_fprintf(stderr, "AB(%p) main: an error occured in ABINIT.\n",
(gpointer)g_thread_self());
#ifdef G_THREADS_ENABLED
abinit_mutexUnlock();
g_thread_exit((gpointer)0);
#else
g_error("ABINIT plug-in requires threads.");
#endif
}
}
void FC_FUNC(leave_new, LEAVE_NEW)(char mode_paral[4])
{
AbinitData *dt;
dt = abinit_getDirectDt();
g_return_if_fail(dt);
DBG_fprintf(stderr, "AB(%p) main: leave_new(%c%c%c%c)\n", (gpointer)g_thread_self(),
mode_paral[0], mode_paral[1], mode_paral[2], mode_paral[3]);
dt->error = g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_FILE,
"Not an ABINIT file");
DBG_fprintf(stderr, "AB(%p) main: return error (%p).\n",
(gpointer)g_thread_self(), (gpointer)dt->error);
#ifdef G_THREADS_ENABLED
abinit_mutexUnlock();
g_thread_exit((gpointer)0);
#else
g_error("ABINIT plug-in requires threads.");
#endif
}
void FC_FUNC(timab, TIMAB)()
{
}
void FC_FUNC(psp_from_data, PSP_FROM_DATA)()
{
}
#ifdef HAVE_ABINIT_PARSER
static GError* loadAbinit(VisuData *data, AbInvars *dt, int nSet)
{
int ndtset, i;
int ntypat, natom, nzero, *index;
int *typat;
double *znucl, rprimd[3][3], *coord, *spinat;
VisuElement **ntypes;
VisuElement *ele;
float rcov, red[3];
char *ptChar, *name;
GArray *nattyp, *types;
AbError error;
gboolean newEle;
VisuBox *boxObj;
g_return_val_if_fail(dt, (GError*)0);
DBG_fprintf(stderr, "AB structure: transfer data.\n");
/* Ok, try to find the required keywords. */
error = ab_invars_get_ndtset(dt, &ndtset);
if (error != AB_NO_ERROR)
return g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"Abinit loader report error %d while getting n datasets.",
(int)error);
DBG_fprintf(stderr, "AB structure: found %d dtsets.\n", ndtset);
/* Store the number of datasets. */
visu_data_setNSubset(data, ndtset);
g_return_val_if_fail(nSet >= 0 && nSet < ndtset,
g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"Can't load dataset %d.", nSet));
error = ab_invars_get_integer(dt, AB_INVARS_NTYPAT, nSet + 1, &ntypat);
if (error != AB_NO_ERROR)
return g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"Abinit loader report error:\n %s\nwhile getting attribute '%s'.",
ab6_error_string_from_id(error),
AB_INVARS_STR(AB_INVARS_NTYPAT));
error = ab_invars_get_integer(dt, AB_INVARS_NATOM, nSet + 1, &natom);
if (error != AB_NO_ERROR)
return g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"Abinit loader report error:\n %s\nwhile getting attribute '%s'.",
ab6_error_string_from_id(error),
AB_INVARS_STR(AB_INVARS_NATOM));
DBG_fprintf(stderr, "AB structure: with %d atoms and %d types.\n",
natom, ntypat);
typat = g_malloc(sizeof(int) * natom);
error = ab_invars_get_integer_array(dt, typat, natom,
AB_INVARS_TYPAT, nSet + 1);
if (error != AB_NO_ERROR)
{
g_free(typat);
return g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"Abinit loader report error:\n %s\nwhile getting attribute '%s'.",
ab6_error_string_from_id(error),
AB_INVARS_STR(AB_INVARS_TYPAT));
}
znucl = g_malloc(sizeof(double) * ntypat);
error = ab_invars_get_real_array(dt, znucl, ntypat,
AB_INVARS_ZNUCL, nSet + 1);
if (error != AB_NO_ERROR)
{
g_free(typat); g_free(znucl);
return g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"Abinit loader report error:\n %s\nwhile getting attribute '%s'.",
ab6_error_string_from_id(error),
AB_INVARS_STR(AB_INVARS_ZNUCL));
}
DBG_fprintf(stderr, "AB structure: read znucl OK.\n");
types = g_array_sized_new(FALSE, FALSE, sizeof(VisuElement*), ntypat);
for (i = 0; i < ntypat; i++)
{
/* Try to find a name instead of a z number. */
tool_physic_getSymbolFromZ(&ptChar, &rcov, znucl[i]);
name = g_strdup(ptChar);
/* adding name to the hashtable */
ele = visu_element_retrieveFromName(name, &newEle);
g_array_insert_val(types, i, ele);
if (newEle)
visu_rendering_atomic_setRadius(ele, rcov);
g_free(name);
}
g_free(znucl);
DBG_fprintf(stderr, "AB structure: all new elements created.\n");
nattyp = g_array_sized_new(FALSE, TRUE, sizeof(guint), ntypat);
g_array_set_size(nattyp, ntypat);
ntypes = g_malloc(sizeof(VisuElement*) * natom);
for (i = 0; i < natom; i++)
{
g_array_index(nattyp, guint, typat[i] - 1) += 1;
ntypes[i] = g_array_index(types, VisuElement*, typat[i] - 1);
}
/* Reduce the arrays when nattyp is 0. */
nzero = 0;
index = g_malloc(sizeof(int) * ntypat);
for (i = 0; i < ntypat; i++)
{
if (i > nzero)
{
g_array_index(nattyp, guint, nzero) = g_array_index(nattyp, guint, i);
g_array_index(types, VisuElement*, nzero) = g_array_index(types, VisuElement*, i);
}
index[i] = nzero;
if (g_array_index(nattyp, guint, i) > 0)
nzero += 1;
}
DBG_fprintf(stderr, "AB structure: removing null types.\n");
for (i = 0; i < natom; i++)
{
DBG_fprintf(stderr, "AB structure: atom %d (%d)", i, typat[i] - 1);
DBG_fprintf(stderr, " -> %d.\n", index[typat[i] - 1]);
ntypes[i] = g_array_index(types, VisuElement*, index[typat[i] - 1]);
}
g_free(typat);
g_free(index);
ntypat = nzero;
g_array_set_size(types, ntypat);
g_array_set_size(nattyp, ntypat);
DBG_fprintf(stderr, "AB structure: there are %d types in this file.\n", ntypat);
if (DEBUG)
for (i = 0; i < ntypat; i++)
fprintf(stderr, " | %d atom(s) for type %d.\n",
g_array_index(nattyp, guint, i), i);
if (DEBUG)
for (i = 0; i < natom; i++)
fprintf(stderr, " | atom %d of type %p.\n", i, (gpointer)ntypes[i]);
visu_node_array_allocate(VISU_NODE_ARRAY(data), types, nattyp);
g_array_free(nattyp, TRUE);
g_array_free(types, TRUE);
error = ab_invars_get_real_array(dt, (double*)rprimd, 9,
AB_INVARS_RPRIMD_ORIG, nSet + 1);
if (error != AB_NO_ERROR)
{
g_free(ntypes);
return g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"Abinit loader report error:\n %s\nwhile getting attribute '%s'.",
ab_error_string_from_id(error),
AB_INVARS_STR(AB_INVARS_RPRIMD_ORIG));
}
DBG_fprintf(stderr, " | box definition : ( %f %f %f )\n",
rprimd[0][0], rprimd[0][1], rprimd[0][2]);
DBG_fprintf(stderr, " | ( %f %f %f )\n",
rprimd[1][0], rprimd[1][1], rprimd[1][2]);
DBG_fprintf(stderr, " | ( %f %f %f )\n",
rprimd[2][0], rprimd[2][1], rprimd[2][2]);
boxObj = visu_box_new_full(rprimd, VISU_BOX_PERIODIC);
if (visu_box_getGeometry(boxObj, VISU_BOX_DXX) == G_MAXFLOAT)
{
g_free(ntypes);
return g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_FORMAT,
_("Abinit loader report error:\n basis-set is degenerated.\n"));
}
visu_boxed_setBox(VISU_BOXED(data), VISU_BOXED(boxObj));
g_object_unref(boxObj);
coord = g_malloc(sizeof(double) * 3 * natom);
error = ab_invars_get_real_array(dt, coord, 3 * natom,
AB_INVARS_XRED_ORIG, nSet + 1);
if (error != AB_NO_ERROR)
{
g_free(ntypes);
g_free(coord);
return g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"Abinit loader report error:\n %s\nwhile getting attribute '%s'.",
ab6_error_string_from_id(error),
AB_INVARS_STR(AB_INVARS_XRED_ORIG));
}
for (i = 0; i < natom; i++)
{
red[0] = (float)*(coord + 3 * i + 0);
red[1] = (float)*(coord + 3 * i + 1);
red[2] = (float)*(coord + 3 * i + 2);
DBG_fprintf(stderr, " | ( %f %f %f )\n",
red[0], red[1], red[2]);
visu_data_addNodeFromElement(data, ntypes[i], red, TRUE, FALSE);
}
/* We reset the box size after we set all the coordinates to get the
OpenGL box right. */
visu_box_setMargin(boxObj, visu_node_array_getMaxElementSize(VISU_NODE_ARRAY(data)) +
visu_data_getAllNodeExtens(data, boxObj), TRUE);
g_free(ntypes);
g_free(coord);
/* We set the units. */
visu_box_setUnit(boxObj, TOOL_UNITS_BOHR);
/* We store the spinat array as a property to be used later by the spin
loading method. */
spinat = g_malloc(sizeof(double) * 3 * natom);
g_object_set_data_full(G_OBJECT(data), "ABINIT_spinat", (gpointer)spinat, g_free);
error = ab_invars_get_real_array(dt, spinat, 3 * natom,
AB_INVARS_SPINAT, nSet + 1);
if (error != AB_NO_ERROR)
{
g_free(spinat);
return g_error_new(TOOL_FILE_FORMAT_ERROR, TOOL_FILE_FORMAT_ERROR_METHOD,
"Abinit loader report error:\n %s\nwhile getting attribute '%s'.",
ab6_error_string_from_id(error),
AB_INVARS_STR(AB_INVARS_SPINAT));
}
return (GError*)0;
}
static void abSpinInit(VisuRendering *method)
{
const gchar *type[] = {"*.in", (char*)0};
visu_rendering_addFileFormat(method, FILE_KIND_SPIN,
tool_file_format_new(_("ABINIT input file format"),
type),
95, loadAbinitSpin);
}
static void freeSpin(gpointer obj, gpointer data _U_)
{
#if GLIB_MINOR_VERSION > 9
g_slice_free1(sizeof(float) * 3, obj);
#else
g_free(obj);
#endif
}
static gpointer newOrCopySpin(gconstpointer obj, gpointer data _U_)
{
float *spinData;
#if GLIB_MINOR_VERSION > 9
spinData = g_slice_alloc(sizeof(float) * 3);
#else
spinData = g_malloc(sizeof(float) * 3);
#endif
if (obj)
memcpy(spinData, obj, sizeof(float) * 3);
else
memset(spinData, 0, sizeof(float) * 3);
return (gpointer)spinData;
}
static void initMaxModulus(VisuElement *ele _U_, GValue *val)
{
DBG_fprintf(stderr, " | init max modulus of val %p.\n", (gpointer)val);
g_value_init(val, G_TYPE_FLOAT);
g_value_set_float(val, -G_MAXFLOAT);
}
static gboolean loadAbinitSpin(VisuData *data, const gchar* filename,
ToolFileFormat *format _U_, int nSet _U_,
GCancellable *cancel _U_, GError **error)
{
double *spinat;
float spins[3];
float *svgSpinValues;
float sph[3], vals[3];
VisuNodeProperty *spin;
VisuNodeArrayIter iter;
GValue spinValue = {0, {{0}, {0}}};
GValueArray *svgMaxSpinModulus;
GValue *val;
g_return_val_if_fail(error && *error == (GError*)0, FALSE);
g_return_val_if_fail(data && filename, FALSE);
spinat = (double*)g_object_get_data(G_OBJECT(data), "ABINIT_spinat");
if (!spinat)
return FALSE;
/* We check that spin and position are the same. */
/* TODO... */
/* Create a storage for max values of spin modulus for each element. */
svgMaxSpinModulus = visu_node_array_setElementProperty(VISU_NODE_ARRAY(data),
VISU_RENDERING_SPIN_MAX_MODULUS_ID,
initMaxModulus);
spin = visu_node_array_property_newPointer(VISU_NODE_ARRAY(data), VISU_RENDERING_SPIN_VALUES_ID,
freeSpin, newOrCopySpin, (gpointer)0);
g_value_init(&spinValue, G_TYPE_POINTER);
visu_node_array_iter_new(VISU_NODE_ARRAY(data), &iter);
for(visu_node_array_iterStartNumber(VISU_NODE_ARRAY(data), &iter); iter.node;
visu_node_array_iterNextNodeNumber(VISU_NODE_ARRAY(data), &iter))
{
spins[0] = (float)(spinat + iter.node->number * 3)[0];
spins[1] = (float)(spinat + iter.node->number * 3)[1];
spins[2] = (float)(spinat + iter.node->number * 3)[2];
tool_matrix_cartesianToSpherical(sph, spins);
vals[TOOL_MATRIX_SPHERICAL_MODULUS] = sph[0];
vals[TOOL_MATRIX_SPHERICAL_THETA] = sph[1];
vals[TOOL_MATRIX_SPHERICAL_PHI] = sph[2];
svgSpinValues = newOrCopySpin(vals, (gpointer)0);
g_value_set_pointer(&spinValue, svgSpinValues);
visu_node_property_setValue(spin, iter.node, &spinValue);
val = g_value_array_get_nth(svgMaxSpinModulus, iter.iElement);
g_value_set_float(val, MAX(vals[TOOL_MATRIX_SPHERICAL_MODULUS],
g_value_get_float(val)));
}
/* We kill the temporary spinat property. */
g_free(g_object_steal_data(G_OBJECT(data), "ABINIT_spinat"));
/* Everything is OK. */
*error = (GError*)0;
return TRUE;
}
#endif
v_sim-3.8.0/lib/plug-ins/abinit/abinit.h 0000664 0000000 0000000 00000010446 13701103005 0020023 0 ustar 00root root 0000000 0000000 #ifndef ABINIT_H
#define ABINIT_H
#include
#include
#include
#include
#if AB_LIBRARY_VERSION == 6
#ifdef HAVE_ABINIT_SYMMETRY
#include
#define AbSymmetry Ab6Symmetry
#define AbSymmetryMat Ab6SymmetryMat
#define AbSymmetryTrans Ab6SymmetryTrans
#endif
#include
#define AbError Ab6Error
#define AbInvars Ab6Invars
#define AB_NO_ERROR AB6_NO_ERROR
#define AB_ERROR_SYM_BRAVAIS_XRED AB6_ERROR_SYM_BRAVAIS_XRED
#define AB_ERROR_SYM_NOT_PRIMITIVE AB6_ERROR_SYM_NOT_PRIMITIVE
#define AB_INVARS_NTYPAT AB6_INVARS_NTYPAT
#define AB_INVARS_NATOM AB6_INVARS_NATOM
#define AB_INVARS_TYPAT AB6_INVARS_TYPAT
#define AB_INVARS_ZNUCL AB6_INVARS_ZNUCL
#define AB_INVARS_RPRIMD_ORIG AB6_INVARS_RPRIMD_ORIG
#define AB_INVARS_XRED_ORIG AB6_INVARS_XRED_ORIG
#define AB_INVARS_SPINAT AB6_INVARS_SPINAT
#define AB_INVARS_STR AB6_INVARS_STR
#define ab_mpi_init ab6_mpi_init
#define ab_error_string_from_id ab6_error_string_from_id
#define ab_invars_new_from_file_with_pseudo ab6_invars_new_from_file_with_pseudo
#define ab_invars_get_ndtset ab6_invars_get_ndtset
#define ab_invars_get_integer ab6_invars_get_integer
#define ab_invars_get_integer_array ab6_invars_get_integer_array
#define ab_invars_get_real_array ab6_invars_get_real_array
#define ab_invars_free ab6_invars_free
#ifdef HAVE_ABINIT_SYMMETRY
#define ab_symmetry_get_equivalent_atom ab7_symmetry_get_equivalent_atom
#define ab_symmetry_set_lattice ab6_symmetry_set_lattice
#define ab_symmetry_set_structure ab6_symmetry_set_structure
#define ab_symmetry_get_type ab6_symmetry_get_type
#define ab_symmetry_get_group ab6_symmetry_get_group
#define ab_symmetry_get_matrices ab6_symmetry_get_matrices
#define ab_symmetry_get_bravais ab6_symmetry_get_bravais
#define ab_symmetry_new ab6_symmetry_new
#define ab_symmetry_free ab6_symmetry_free
#define ab_symmetry_set_tolerance ab6_symmetry_set_tolerance
#endif
#endif
#if AB_LIBRARY_VERSION == 7
#include
#define AbInvars Ab7Invars
#define ab_mpi_init ab7_mpi_init
#define ab_error_string_from_id ab7_error_string_from_id
#define ab_invars_new_from_file_with_pseudo ab7_invars_new_from_file_with_pseudo
#define ab_invars_get_ndtset ab7_invars_get_ndtset
#define ab_invars_get_integer ab7_invars_get_integer
#define ab_invars_get_integer_array ab7_invars_get_integer_array
#define ab_invars_get_real_array ab7_invars_get_real_array
#define ab_invars_free ab7_invars_free
#endif
#define AbError Ab7Error
#define AB_NO_ERROR AB7_NO_ERROR
#define AB_ERROR_SYM_BRAVAIS_XRED AB7_ERROR_SYM_BRAVAIS_XRED
#define AB_ERROR_SYM_NOT_PRIMITIVE AB7_ERROR_SYM_NOT_PRIMITIVE
#define AB_INVARS_NTYPAT AB7_INVARS_NTYPAT
#define AB_INVARS_NATOM AB7_INVARS_NATOM
#define AB_INVARS_TYPAT AB7_INVARS_TYPAT
#define AB_INVARS_ZNUCL AB7_INVARS_ZNUCL
#define AB_INVARS_RPRIMD_ORIG AB7_INVARS_RPRIMD_ORIG
#define AB_INVARS_XRED_ORIG AB7_INVARS_XRED_ORIG
#define AB_INVARS_SPINAT AB7_INVARS_SPINAT
#define AB_INVARS_STR AB7_INVARS_STR
#include
#define AbSymmetry Ab7Symmetry
#define AbSymmetryMat Ab7SymmetryMat
#define AbSymmetryTrans Ab7SymmetryTrans
#define ab_symmetry_get_equivalent_atom ab7_symmetry_get_equivalent_atom
#define ab_symmetry_set_lattice ab7_symmetry_set_lattice
#define ab_symmetry_set_structure ab7_symmetry_set_structure
#define ab_symmetry_get_type ab7_symmetry_get_type
#define ab_symmetry_get_group ab7_symmetry_get_group
#define ab_symmetry_get_matrices ab7_symmetry_get_matrices
#define ab_symmetry_get_bravais ab7_symmetry_get_bravais
#define ab_symmetry_new ab7_symmetry_new
#define ab_symmetry_free ab7_symmetry_free
#define ab_symmetry_set_tolerance ab7_symmetry_set_tolerance
struct _abinitData
{
VisuData *data;
GCancellable *cancel;
GError *error;
/* Queue to send messages from V_Sim to ABINIT thread. */
GAsyncQueue *signals;
gboolean useSignals;
/* Queue to send messages from the ABINIT thread to
V_Sim. */
GAsyncQueue *messages;
gboolean getMessages;
/* Data for the invars part. */
#ifdef HAVE_ABINIT_PARSER
AbInvars *dt;
gchar *filename;
int nSet;
gboolean isABFormat;
#endif
/* Data for the symmetries. */
AbSymmetry *sym;
};
typedef struct _abinitData AbinitData;
void abinit_mutexInit();
void abinit_mutexRelease();
void abinit_mutexUnlock();
AbinitData* abinit_getDt();
AbinitData* abinit_getDirectDt();
#endif
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g3 IENDB` v_sim-3.8.0/lib/plug-ins/abinit/chkprimit.F90 0000664 0000000 0000000 00000005641 13701103005 0020657 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/chkprimit
!! NAME chkprimit
!! chkprimit
!!
!!
!! FUNCTION
!! Check whether the cell is primitive or not.
!! If chkprim/=0 and the cell is non-primitive, stops.
!!
!! COPYRIGHT
!! Copyright (C) 2000-2016 ABINIT group (XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! chkprim= if non-zero, check that the unit cell is primitive.
!! nsym=actual number of symmetries
!! symafm(nsym)= (anti)ferromagnetic part of symmetry operations
!! symrel(3,3,nsym)= nsym symmetry operations in real space in terms
!! of primitive translations
!!
!! OUTPUT
!! multi=multiplicity of the unit cell
!!
!! SIDE EFFECTS
!!
!! NOTES
!!
!! PARENTS
!! symanal
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine chkprimit(chkprim,multi,nsym,symafm,symrel)
use defs_basis
use m_profiling_abi
use m_errors
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'chkprimit'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: chkprim,nsym
integer,intent(out) :: multi
!arrays
integer,intent(in) :: symafm(nsym),symrel(3,3,nsym)
!Local variables-------------------------------
!scalars
integer :: isym
character(len=500) :: message
!**************************************************************************
!Loop over each symmetry operation of the Bravais lattice
!Find whether it is the identity, or a pure translation,
!without change of sign of the spin
multi=0
do isym=1,nsym
if( abs(symrel(1,1,isym)-1)+&
& abs(symrel(2,2,isym)-1)+&
& abs(symrel(3,3,isym)-1)+&
& abs(symrel(1,2,isym))+abs(symrel(2,1,isym))+&
& abs(symrel(2,3,isym))+abs(symrel(3,2,isym))+&
& abs(symrel(3,1,isym))+abs(symrel(1,3,isym))+&
& abs(symafm(isym)-1) == 0 )then
multi=multi+1
end if
end do
!Check whether the cell is primitive
if(multi>1)then
if(chkprim/=0)then
write(message,'(a,a,a,i0,a,a,a,a,a,a,a,a,a)')&
& 'According to the symmetry finder, the unit cell is',ch10,&
& 'NOT primitive. The multiplicity is ',multi,' .',ch10,&
& 'The use of non-primitive unit cells is allowed',ch10,&
& 'only when the input variable chkprim is 0.',ch10,&
& 'Action : either change your unit cell (rprim or angdeg),',ch10,&
& 'or set chkprim to 0.'
MSG_ERROR(message)
else
write(message,'(3a,i0,a,a,a)')&
& 'According to the symmetry finder, the unit cell is',ch10,&
& 'not primitive, with multiplicity=',multi,'.',ch10,&
& 'This is allowed, as the input variable chkprim is 0.'
MSG_COMMENT(message)
end if
end if
end subroutine chkprimit
!!***
v_sim-3.8.0/lib/plug-ins/abinit/coeffs_gausslegint.F90 0000664 0000000 0000000 00000003652 13701103005 0022537 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/coeffs_gausslegint
!! NAME
!! coeffs_gausslegint
!!
!! FUNCTION
!! Compute the coefficients (supports and weights)
!! for Gauss-Legendre integration.
!! Inspired by a routine due to G. Rybicki.
!!
!! COPYRIGHT
!! Copyright (C) 2014-2016 ABINIT group (XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! INPUTS
!! xmin=lower bound of integration
!! xmax=upper bound of integration
!! n=order of integration
!!
!! OUTPUT
!! x(n)=array of support points
!! weights(n)=array of integration weights
!!
!! PARENTS
!! calc_rpa_functional,calc_sigc_me,integrho,integvol,m_numeric_tools
!! screening,surf
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine coeffs_gausslegint(xmin,xmax,x,weights,n)
use m_profiling_abi
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'coeffs_gausslegint'
!End of the abilint section
implicit none
integer :: n,i,j
double precision :: tol,xmin,xmax,x(n),weights(n)
double precision :: z,z1,pi,xmean,p1,p2,p3,pp,xl
tol=1.d-13
pi=4.d0*atan(1.d0)
xl=(xmax-xmin)*0.5d0
xmean=(xmax+xmin)*0.5d0
do i=1,(n+1)/2
z=cos(pi*(i-0.25d0)/(n+0.5d0))
do
p1=1.d0
p2=0.d0
do j=1,n
p3=p2
p2=p1
p1=((2.d0*j - 1.d0)*z*p2 - (j-1.d0)*p3)/j
enddo
pp=n*(p2-z*p1)/(1.0d0-z**2)
z1=z
z=z1-p1/pp
if(abs(z-z1) < tol) exit
enddo
x(i)=xmean-xl*z
x(n+1-i)=xmean+xl*z
weights(i)=2.d0*xl/((1.d0-z**2)*pp**2)
weights(n+1-i)=weights(i)
enddo
end subroutine
!!***
v_sim-3.8.0/lib/plug-ins/abinit/defs_basis.F90 0000664 0000000 0000000 00000050405 13701103005 0020765 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/defs_basis
!! NAME
!! defs_basis
!!
!! FUNCTION
!! This module contains definitions for a number of named constants and
!! physical constants, as well as associated datatypes and methods.
!!
!! COPYRIGHT
!! Copyright (C) 2000-2016 ABINIT group (HM, XG,XW, EB)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTES
!! Of the named constants,
!! by far the most important are those that define the 'kind' types of
!! virtually all the variables used in a (well-written) FORTRAN 90 code
!! the content of this file is derived from 'Numerical Recipes in Fortran 90'
!! W.H. Press et al., volume 2 of 'Fortran Numerical Recipes', Cambridge
!! University Press, Second Edition (1996), p. 937 and 1361
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
module defs_basis
implicit none
!Keyword 'integer' stands for default integer type
!and may be used whenever integer are presumed to be small
!nb of bytes related to an integer subtype n such as -10^(argument) < n < 10^(argument) (this is standard F90)
integer, parameter :: i1b=selected_int_kind(2)
integer, parameter :: i2b=selected_int_kind(4)
integer, parameter :: i4b=selected_int_kind(9)
integer, parameter :: i8b=selected_int_kind(18)
!nb of bytes related to default simple-precision real/complex subtypes
!(= 4 for many machine architectures, = 8 for e.g. Cray)
integer, parameter :: sp=kind(1.0) ! Single precision should not be used
integer, parameter :: spc=kind((1.0,1.0))
!nb of bytes related to default double-precision real/complex subtypes
!(= 8 for many machine architectures)
integer, parameter :: dp=kind(1.0d0)
integer, parameter :: dpc=kind((1.0_dp,1.0_dp)) ! Complex should not be used presently
! except for use of libraries
!nb of bytes related to GW arrays, that can be tuned from sp to dp independently
!of other variables in ABINIT. Presently double-precision is the default.
#if defined HAVE_GW_DPC
integer, parameter :: gwp=kind(1.0d0)
integer, parameter :: gwpc=kind((1.0_dp,1.0_dp))
#else
integer, parameter :: gwp=kind(1.0)
integer, parameter :: gwpc=kind((1.0,1.0))
#endif
!Example:
! integer, parameter :: urp=selected_real_kind((p=)12,(r=)50)
! real((kind=)urp) :: d
! d=5.04876_urp ! for a real d with 12 significative digits
! and such as 10^-50 < |d| < 10^50
!To modify sp/spc and / or dp/dpc, insert instructions such as 'dp='
! but do not modify the other declarations in this module
!The default lengths
integer, parameter :: fnlen=264 ! maximum length of file name variables
integer, parameter :: strlen=2000000 ! maximum length of input string
integer, parameter :: md5_slen = 32 ! lenght of strings storing the pseudos' md5 checksum.
character(len=md5_slen),parameter :: md5_none = "None"
!Some constants:
! UNIX unit numbers: standard input, standard output, ab_out, and a number for temporary access to a file.
! Please, use these named constants instead of write(*,*),
! it makes the code more readable and easier to change.
!Default values
integer, parameter :: std_in=5,ab_in=5
integer, parameter :: std_out_default=6,ab_out_default=7
integer, parameter :: std_err=0
integer, parameter :: dev_null=-1 ! Fake unit number used to skip the printing in wrtout.
integer, parameter :: ab_xml_out = 50 ! this unit is used to print output into an XML file
integer, parameter :: tmp_unit=9,tmp_unit2=10
!These vars should be private and only modifiable via an appropriate method (see below)
integer, public, save :: ab_out = ab_out_default
integer, public, save :: std_out = std_out_default
!It should be put to xmpi_world (but it is not possible for the moment - v6.9)
integer, public, save :: abinit_comm_output = -1 !This default value has to be changed at start !!!
! the maximum length of a record in a file connected for sequential access.
integer,public,parameter :: ABI_RECL=524288 ! 2**19
!Real constants
real(dp), parameter :: zero=0._dp
real(dp), parameter :: one=1._dp
real(dp), parameter :: two=2._dp
real(dp), parameter :: three=3._dp
real(dp), parameter :: four=4._dp
real(dp), parameter :: five=5._dp
real(dp), parameter :: six=6._dp
real(dp), parameter :: seven=7._dp
real(dp), parameter :: eight=8._dp
real(dp), parameter :: nine=9._dp
real(dp), parameter :: ten=10._dp
!Fractionary real constants
real(dp), parameter :: half=0.50_dp
real(dp), parameter :: onehalf=1.50_dp
real(dp), parameter :: third=one/three
real(dp), parameter :: quarter=0.25_dp
real(dp), parameter :: fifth=0.20_dp
real(dp), parameter :: sixth=one/six
real(dp), parameter :: seventh=one/seven
real(dp), parameter :: eighth=0.125_dp
real(dp), parameter :: ninth=one/nine
real(dp), parameter :: two_thirds=two*third
real(dp), parameter :: four_thirds=four*third
real(dp), parameter :: five_thirds=five*third
real(dp), parameter :: three_quarters=0.75_dp
real(dp), parameter :: three_fifth=three/five
!Real constants related to the golden number
real(dp), parameter :: gold=1.618033988749894848204586834365638117720309179_dp
real(dp), parameter :: goldenratio=two-gold
!Real constants derived from pi
real(dp), parameter :: pi=3.141592653589793238462643383279502884197_dp
real(dp), parameter :: two_pi=two*pi
real(dp), parameter :: four_pi=four*pi
real(dp), parameter :: piinv=one/pi
!The following are not used
!real(dp), parameter :: rad_to_deg=180._dp/pi
!real(dp), parameter :: deg_to_rad=one/rad_to_deg
!real(dp), parameter :: half_pi=pi*half
!real(dp), parameter :: third_pi=pi*third
!real(dp), parameter :: quarter_pi=pi*quarter
!real(dp), parameter :: two_thirds_pi=two_thirds*pi
!Real precision
real(dp), parameter :: greatest_real = huge(one)
real(dp), parameter :: smallest_real = -greatest_real
!real(dp), parameter :: tol1= 0.1_dp
!real(dp), parameter :: tol2= 0.01_dp
real(dp), parameter :: tol3= 0.001_dp
real(dp), parameter :: tol4= 0.0001_dp
real(dp), parameter :: tol5= 0.00001_dp
real(dp), parameter :: tol6= 0.000001_dp
real(dp), parameter :: tol7= 0.0000001_dp
real(dp), parameter :: tol8= 0.00000001_dp
real(dp), parameter :: tol9= 0.000000001_dp
real(dp), parameter :: tol10=0.0000000001_dp
real(dp), parameter :: tol11=0.00000000001_dp
real(dp), parameter :: tol12=0.000000000001_dp
real(dp), parameter :: tol13=0.0000000000001_dp
real(dp), parameter :: tol14=0.00000000000001_dp
real(dp), parameter :: tol15=0.000000000000001_dp
real(dp), parameter :: tol16=0.0000000000000001_dp
real(dp), parameter :: tol20=0.00000000000000000001_dp
!real constants derived from sqrt(n.)
real(dp), parameter :: sqrt2=1.4142135623730950488016887242096939_dp
real(dp), parameter :: half_sqrt2=0.70710678118654752440084436210484697_dp
real(dp), parameter :: sqrt3=1.7320508075688772935274463415058739_dp
real(dp), parameter :: half_sqrt3=0.86602540378443864676372317075293693_dp
real(dp), parameter :: sqrthalf=0.70710678118654752440084436210484697_dp
!Conversion factors of common use, not directly related to physical quantities.
real(dp), parameter :: b2Mb=one/1024.0_dp**2 ! conversion factor bytes --> Mbytes
real(dp), parameter :: b2Gb=b2Mb/1024.0_dp ! conversion factor bytes --> Gbytes
!Real physical constants
!Revised fundamental constants from http://physics.nist.gov/cuu/Constants/index.html
!(from 2006 least squares adjustment)
real(dp), parameter :: Bohr_Ang=0.52917720859_dp ! 1 Bohr, in Angstrom
real(dp), parameter :: Ha_cmm1=219474.6313705_dp ! 1 Hartree, in cm^-1
real(dp), parameter :: Ha_eV=27.21138386_dp ! 1 Hartree, in eV
real(dp), parameter :: eV_Ha=one/Ha_eV ! 1 eV in Hartree
real(dp), parameter :: Ha_meV=Ha_eV*1000_dp ! 1 Hartree, in meV
real(dp), parameter :: Ha_K=315774.65_dp ! 1Hartree, in Kelvin
real(dp), parameter :: Ha_THz=6579.683920722_dp ! 1 Hartree, in THz
real(dp), parameter :: Ha_J=4.35974394d-18 !1 Hartree, in J
real(dp), parameter :: e_Cb=1.602176487d-19 ! minus the electron charge, in Coulomb
real(dp), parameter :: kb_HaK=8.617343d-5/Ha_eV ! Boltzmann constant in Ha/K
real(dp), parameter :: amu_emass=1.660538782d-27/9.10938215d-31 ! 1 atomic mass unit, in electronic mass
real(dp), parameter :: HaBohr3_GPa=Ha_eV/Bohr_Ang**3*e_Cb*1.0d+21 ! 1 Ha/Bohr^3, in GPa
real(dp), parameter :: Avogadro=6.02214179d23 ! per mole
real(dp), parameter :: Ohmcm=two*pi*Ha_THz*ninth*ten ! 1 Ohm.cm in atomic units
!real(dp), parameter :: eps0=8.854187817d-12 ! permittivity of free space in F/m
real(dp), parameter :: eps0=one/(four_pi*0.0000001_dp*299792458.0_dp**2)
real(dp), parameter :: AmuBohr2_Cm2=e_Cb*1.0d20/(Bohr_Ang*Bohr_Ang)
real(dp), parameter :: InvFineStruct=137.035999679_dp ! Inverse of fine structure constant
real(dp), parameter :: Sp_Lt_SI=2.99792458d8 ! speed of light in SI
real(dp), parameter :: Sp_Lt=Sp_lt_SI/2.1876912633d6 ! speed of light in atomic units
real(dp), parameter :: Time_Sec=2.418884326505D-17 ! Atomic unit of time, in seconds
real(dp), parameter :: BField_Tesla=4.254383d-6 ! Tesla in a.u.
real(dp), parameter :: dipole_moment_debye=0.393430307_dp ! Debye unit in a.u.
!EB suppress *0.5_dp ! Atomic unit of induction field (in Tesla) * mu_B (in atomic units).
!Complex constants
complex(dpc), parameter :: czero=(0._dp,0._dp)
complex(dpc), parameter :: cone =(1._dp,0._dp)
complex(dpc) ,parameter :: j_dpc=(0._dp,1.0_dp)
!Character constants
character(len=1), parameter :: ch10 = char(10)
character(len=fnlen),parameter :: ABI_NOFILE="__None__"
! File used to dump the error message in m_error.
! Extremely useful when we run on many CPUs since logging, in this case, is automatically disabled
! As a consequence, we get error messages in the main log only if the problem is encoutered by the master node!
! Note that the file is removed in xmpi_init (if present).
character(len=fnlen),parameter :: ABI_MPIABORTFILE="__ABI_MPIABORTFILE__"
! Error codes used by the bindings.
integer, parameter, public :: AB7_NO_ERROR = 0
integer, parameter, public :: AB7_ERROR_OBJ = 1
integer, parameter, public :: AB7_ERROR_ARG = 2
integer, parameter, public :: AB7_ERROR_INVARS_ATT = 3
integer, parameter, public :: AB7_ERROR_INVARS_ID = 4
integer, parameter, public :: AB7_ERROR_INVARS_SIZE = 5
integer, parameter, public :: AB7_ERROR_SYM_NOT_PRIMITIVE = 6
integer, parameter, public :: AB7_ERROR_SYM_BRAVAIS_XRED = 7
integer, parameter, public :: AB7_ERROR_MIXING_ARG = 8
integer, parameter, public :: AB7_ERROR_MIXING_CONVERGENCE = 9
integer, parameter, public :: AB7_ERROR_MIXING_INTERNAL = 10
integer, parameter, public :: AB7_ERROR_MIXING_INC_NNSLOOP = 11
! Values of optdriver corresponding to the different run-levels.
integer, parameter, public :: RUNL_GSTATE = 0
integer, parameter, public :: RUNL_RESPFN = 1
integer, parameter, public :: RUNL_SCREENING = 3
integer, parameter, public :: RUNL_SIGMA = 4
integer, parameter, public :: RUNL_NONLINEAR = 5
integer, parameter, public :: RUNL_EPH = 7
integer, parameter, public :: RUNL_WFK = 8
integer, parameter, public :: RUNL_GWLS = 66
integer, parameter, public :: RUNL_BSE = 99 !9
! Integer flags defining the task to be performed in wfk_analyze
integer,public,parameter :: WFK_TASK_NONE = 0
integer,public,parameter :: WFK_TASK_FULLBZ = 1
integer,public,parameter :: WFK_TASK_CLASSIFY = 2
integer,public,parameter :: WFK_TASK_PAW_AEPSI = 3
integer,public,parameter :: WFK_TASK_SHIRLEY = 4
! Flags defining the method used for performing IO (input variable iomode)
integer, parameter, public :: IO_MODE_FORTRAN_MASTER = -1
integer, parameter, public :: IO_MODE_FORTRAN = 0
integer, parameter, public :: IO_MODE_MPI = 1
integer, parameter, public :: IO_MODE_NETCDF = 2 ! Only for legacy code, should not be used for new implementations.
integer, parameter, public :: IO_MODE_ETSF = 3
! FFT libraries (correspond to fftalga = ngfft(7)/100)
integer,parameter,public :: FFT_SG = 1
integer,parameter,public :: FFT_FFTW3 = 3
integer,parameter,public :: FFT_SG2002 = 4
integer,parameter,public :: FFT_DFTI = 5
! Parameters for non-local algorithm (were previously stored in nloalg(3) and nloalg(4)
integer,parameter,public :: NLO_MBLKPW = 199
integer,parameter,public :: NLO_MINCAT = 10
!Parameters for LOG/STATUS files treatment
!This variables tell the code if some lines have to be written in a LOG/STATUS file
logical, public, save :: do_write_log =.true.
logical, public, save :: do_write_status=.true.
! Max. numbers of CPU core for the writing of LOG/STATUS file for each CPU
! (if more than NPROC_NO_EXTRA_LOG cpu core are used, no *_LOG_Pxxx is written;
! the same for the *_STATUS_Pxxx file)
integer, parameter, public :: NPROC_NO_EXTRA_LOG = 2 !@WC
integer, parameter, public :: NPROC_NO_EXTRA_STATUS = 2 !@WC
!Name of the file that (if present in current directory)
!will avoid creation of LOG/STATUS files
character(len=fnlen),parameter :: ABI_NO_LOG_FILE="_NOLOG"
!Name of the file that (if present in current directory)
!will enforce creation of LOG/STATUS files
character(len=fnlen),parameter :: ABI_ENFORCE_LOG_FILE="_LOG"
!Name of the file that (if present in current directory)
!will enforce creation of LOG file only for master proc
character(len=fnlen),parameter :: ABI_MAIN_LOG_FILE="_MAINLOG"
! Arrays
integer,parameter :: identity_3d(3,3)=reshape([1,0,0,0,1,0,0,0,1], [3,3])
!A collection of small datatypes for ragged arrays
!A small datatype for ragged real 1D-arrays
type coeff1_type
real(dp), allocatable :: value(:)
end type coeff1_type
!A small datatype for ragged integer 1D-arrays
type coeffi1_type
!integer :: size
integer, allocatable :: value(:)
end type coeffi1_type
!A small datatype for ragged integer 2D-arrays
type coeffi2_type
integer :: size
integer, allocatable :: value(:,:)
end type coeffi2_type
!A small datatype for ragged real 2D-arrays
type coeff2_type
real(dp), allocatable :: value(:,:)
end type coeff2_type
!A small datatype for ragged complex 2D-arrays
type coeff2c_type
complex(dpc), allocatable :: value(:,:)
end type coeff2c_type
!A small datatype for ragged real 3D-arrays
type coeff3_type
real(dp), allocatable :: value(:,:,:)
end type coeff3_type
!A small datatype for ragged real 4D-arrays
type coeff4_type
real(dp), allocatable :: value(:,:,:,:)
end type coeff4_type
!A small datatype for ragged real 5D-arrays
type coeff5_type
real(dp), allocatable :: value(:,:,:,:,:)
end type coeff5_type
!A small datatype for ragged real 6D-arrays
type coeff6_type
real(dp), allocatable :: value(:,:,:,:,:,:)
end type coeff6_type
!A small datatype for ragged real 7D-arrays.
type coeff7_type
real(dp), allocatable :: value(:,:,:,:,:,:,:)
end type coeff7_type
CONTAINS !==============================================================================
!!***
!!****f* defs_basis/abi_log_status_state
!! NAME
!! abi_log_status_state
!!
!! FUNCTION
!! Change values of do_write_log and do_write_status flags.
!! These flags tell the code to write (or not) a LOG/STATUS file.
!!
!! INPUTS
!! new_do_write_log=new value for do_write_log
!! new_do_write_status=new value for do_write_status
!!
!! PARENTS
!! iofn1,m_argparse
!!
!! CHILDREN
!!
!! SOURCE
subroutine abi_log_status_state(new_do_write_log,new_do_write_status)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abi_log_status_state'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
logical,optional,intent(in) :: new_do_write_log,new_do_write_status
!Local variables ------------------------------
!************************************************************************
if (PRESENT(new_do_write_log)) do_write_log =new_do_write_log
if (PRESENT(new_do_write_status)) do_write_status=new_do_write_status
end subroutine abi_log_status_state
!!***
!----------------------------------------------------------------------
!!****f* defs_basis/abi_io_redirect
!! NAME
!! abi_io_redirect
!!
!! FUNCTION
!! Redirect unit numbers (and|or) change the MPI communicator for the IO (output and log file).
!! This routine can be used in client code (e.g. bigdft)
!! that wants to call the abinit routines packed in an external library.
!!
!! INPUTS
!! new_ab_out=new value for output file unit
!! new_std_out=new value for standard output unit
!! new_io_comm=new value for IO MPI communicator
!!
!! PARENTS
!! abinit,aim,anaddb,band2eps,bsepostproc,conducti,cut3d,driver,fftprof
!! fold2Bloch,initmpi_world,ioprof,lapackprof,m_io_redirect,macroave
!! memory_eval,mpi_setup,mrgddb,mrgdv,mrggkk,mrgscr,optic,ujdet
!! vdw_kernelgen
!!
!! CHILDREN
!!
!! SOURCE
subroutine abi_io_redirect(new_ab_out,new_std_out,new_io_comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abi_io_redirect'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,optional,intent(in) :: new_std_out,new_ab_out,new_io_comm
!************************************************************************
if (PRESENT(new_ab_out)) ab_out = new_ab_out
if (PRESENT(new_std_out)) std_out = new_std_out
if (PRESENT(new_io_comm)) abinit_comm_output = new_io_comm
end subroutine abi_io_redirect
!!***
!----------------------------------------------------------------------
!!****f* defs_basis/print_kinds
!! NAME
!! print_kinds
!!
!! FUNCTION
!! Prints info on the basic data types, e.g. kind, precision...
!!
!! INPUTS
!! unit = Unit number for output file.
!!
!! OUTPUT
!! Only printing.
!!
!! PARENTS
!! abinit,leave_new,m_errors
!!
!! CHILDREN
!!
!! SOURCE
subroutine print_kinds(unit)
!Arguments-------------------------------------
!scalars
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'print_kinds'
!End of the abilint section
integer,optional,intent(in) :: unit
!Local variables-------------------------------
!scalars
integer :: my_unt
! *********************************************************************
my_unt=std_out; if (PRESENT(unit)) my_unt = unit
write(my_unt,'(a)')' DATA TYPE INFORMATION: '
write(my_unt,'(a,/,2(a,i6,/),2(a,e15.8,/),a,e15.8)')&
& ' REAL: Data type name: REAL(DP) ',&
& ' Kind value: ',KIND(0.0_dp),&
& ' Precision: ',PRECISION(0.0_dp),&
& ' Smallest nonnegligible quantity relative to 1: ',EPSILON(0.0_dp),&
& ' Smallest positive number: ',TINY(0.0_dp),&
& ' Largest representable number: ',HUGE(0.0_dp)
write(my_unt,'(a,/,2(a,i0,/),a,i0)')&
' INTEGER: Data type name: INTEGER(default) ', &
& ' Kind value: ',KIND(0), &
& ' Bit size: ',BIT_SIZE(0), &
' Largest representable number: ',HUGE(0)
write(my_unt,'(a,/,a,i0)')&
& ' LOGICAL: Data type name: LOGICAL ',&
& ' Kind value: ',KIND(.TRUE.)
write(my_unt,'(2a,i0)')&
& ' CHARACTER: Data type name: CHARACTER ',&
& ' Kind value: ',KIND('C')
end subroutine print_kinds
!!***
!!****f* defs_basis/str2wfktask
!! NAME
!! str2wfktask
!!
!! FUNCTION
!! Convert a string into one of the integer flags WFK_TASK_*
!! Return WFK_TASK_NONE if string is invalid.
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
integer pure function str2wfktask(str) result(wfk_task)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'str2wfktask'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
character(len=*),intent(in) :: str
!************************************************************************
select case (str)
case ("wfk_fullbz")
wfk_task = WFK_TASK_FULLBZ
case ("classify")
wfk_task = WFK_TASK_CLASSIFY
case ("paw_aepsi")
wfk_task = WFK_TASK_PAW_AEPSI
case ("shirley")
wfk_task = WFK_TASK_SHIRLEY
case default
wfk_task = WFK_TASK_NONE
end select
end function str2wfktask
!!***
!----------------------------------------------------------------------
end module defs_basis
!!***
v_sim-3.8.0/lib/plug-ins/abinit/getptgroupma.F90 0000664 0000000 0000000 00000010700 13701103005 0021373 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/getptgroupma
!! NAME
!! getptgroupma
!!
!! FUNCTION
!! Return magnetic point group number from the full point group number
!! and the point group number of the non-magnetic symmetry operations.
!! The (normal) point group numbers are taken from
!! The International Tables for Crystallography
!! Volume A, 1983 Ed. Theo Hahn, D. Reidel Publishing Company
!! The magnetic point group number are taken from
!! The mathematical theory of symmetry in solids, Representation theory for point
!! groups and space groups, 1972, C.J. Bradley and A.P.
!! Cracknell, Clarendon Press, Oxford.
!! In particular, see table 7.1 of the latter reference
!!
!! COPYRIGHT
!! Copyright (C) 2002-2016 ABINIT group (XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! ptgroup = character(len=5) point group of all the symmetry operation
!! ptgroupha = character(len=5) point group of the non-magnetic symmetry operation (halved point group)
!!
!! OUTPUT
!! ptgroupma = magnetic point group number
!!
!! NOTES
!!
!! PARENTS
!! symanal
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine getptgroupma(ptgroup,ptgroupha,ptgroupma)
use defs_basis
use m_profiling_abi
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'getptgroupma'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(out) :: ptgroupma
character(len=5),intent(in) :: ptgroup,ptgroupha
! *************************************************************************
!DEBUG
!write(std_out,*)' getptgroupma : enter '
!write(std_out,*)' ptgroup="',ptgroup,'"'
!write(std_out,*)' ptgroupha="',ptgroupha,'"'
!ENDDEBUG
ptgroupma=0
select case (ptgroup)
case(" -1")
ptgroupma=1
case(" 2")
ptgroupma=2
case(" -2")
ptgroupma=3
case(" 2/m")
if(ptgroupha==" 2")ptgroupma=4
if(ptgroupha==" -2")ptgroupma=5
if(ptgroupha==" -1")ptgroupma=6
case(" 222")
ptgroupma=7
case(" mm2")
if(ptgroupha==" 2")ptgroupma=8
if(ptgroupha==" -2")ptgroupma=9
case(" mmm")
if(ptgroupha==" 222")ptgroupma=10
if(ptgroupha==" mm2")ptgroupma=11
if(ptgroupha==" 2/m")ptgroupma=12
case(" 4")
ptgroupma=13
case(" -4")
ptgroupma=14
case(" 422")
if(ptgroupha==" 4")ptgroupma=15
if(ptgroupha==" 222")ptgroupma=16
case(" 4/m")
if(ptgroupha==" 4")ptgroupma=17
if(ptgroupha==" -4")ptgroupma=18
if(ptgroupha==" 2/m")ptgroupma=19
case(" 4mm")
if(ptgroupha==" 4")ptgroupma=20
if(ptgroupha==" mm2")ptgroupma=21
case(" -42m")
if(ptgroupha==" -4")ptgroupma=22
if(ptgroupha==" 222")ptgroupma=23
if(ptgroupha==" mm2")ptgroupma=24
case("4/mmm")
if(ptgroupha==" 422")ptgroupma=25
if(ptgroupha==" 4mm")ptgroupma=26
if(ptgroupha==" mmm")ptgroupma=27
if(ptgroupha==" -42m")ptgroupma=28
if(ptgroupha==" 4/m")ptgroupma=29
case(" 32")
ptgroupma=30
case(" 3m")
ptgroupma=31
case(" -6")
ptgroupma=32
case(" -62m")
if(ptgroupha==" -6")ptgroupma=33
if(ptgroupha==" 3m")ptgroupma=34
if(ptgroupha==" 32")ptgroupma=35
case(" 6")
ptgroupma=36
case(" -3")
ptgroupma=37
case(" -3m")
if(ptgroupha==" -3")ptgroupma=38
if(ptgroupha==" 3m")ptgroupma=39
if(ptgroupha==" 32")ptgroupma=40
case(" 622")
if(ptgroupha==" 6")ptgroupma=41
if(ptgroupha==" 32")ptgroupma=42
case(" 6/m")
if(ptgroupha==" 6")ptgroupma=43
if(ptgroupha==" -3")ptgroupma=44
if(ptgroupha==" -6")ptgroupma=45
case(" 6mm")
if(ptgroupha==" 6")ptgroupma=46
if(ptgroupha==" 3m")ptgroupma=47
case("6/mmm")
if(ptgroupha==" -62m")ptgroupma=48
if(ptgroupha==" -3m")ptgroupma=49
if(ptgroupha==" 622")ptgroupma=50
if(ptgroupha==" 6mm")ptgroupma=51
if(ptgroupha==" 6/m")ptgroupma=52
case(" m-3")
ptgroupma=53
case(" -43m")
ptgroupma=54
case(" 432")
ptgroupma=55
case(" m-3m")
if(ptgroupha==" 432")ptgroupma=56
if(ptgroupha==" -43m")ptgroupma=57
if(ptgroupha==" m-3")ptgroupma=58
end select
!DEBUG
!write(std_out,*)' getptgroupma : exit '
!write(std_out,*)' ptgroupma="',ptgroupma,'"'
!ENDDEBUG
end subroutine getptgroupma
!!***
v_sim-3.8.0/lib/plug-ins/abinit/holocell.F90 0000664 0000000 0000000 00000020434 13701103005 0020463 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/holocell
!! NAME
!! holocell
!!
!! FUNCTION
!! Examine whether the trial conventional cell described by cell_base
!! is coherent with the required holohedral group.
!! Possibly enforce the holohedry and modify the basis vectors.
!! Note : for iholohedry=4, the tetragonal axis is not required to be
!! along the C axis.
!!
!! COPYRIGHT
!! Copyright (C) 2000-2016 ABINIT group (XG).
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! enforce= if 0, only check; if =1, enforce exactly the holohedry
!! iholohedry=required holohegral group
!! iholohedry=1 triclinic 1bar
!! iholohedry=2 monoclinic 2/m
!! iholohedry=3 orthorhombic mmm
!! iholohedry=4 tetragonal 4/mmm
!! iholohedry=5 trigonal 3bar m
!! iholohedry=6 hexagonal 6/mmm
!! iholohedry=7 cubic m3bar m
!! tolsym=tolerance for the symmetry operations
!!
!! OUTPUT
!! foundc=1 if the basis vectors supports the required holohedry ; =0 otherwise
!!
!! SIDE EFFECTS
!! cell_base(3,3)=basis vectors of the conventional cell (changed if enforce==1, otherwise unchanged)
!!
!! PARENTS
!! symlatt,symmetrize_rprimd
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine holocell(cell_base,enforce,foundc,iholohedry,tolsym)
use defs_basis
use m_errors
use m_profiling_abi
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'holocell'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: enforce,iholohedry
integer,intent(out) :: foundc
real(dp),intent(in) :: tolsym
!arrays
real(dp),intent(inout) :: cell_base(3,3)
!Local variables ------------------------------
!scalars
integer :: allequal,ii,jj,orth
real(dp):: aa,reldiff,scprod1
character(len=500) :: msg
!arrays
integer :: ang90(3),equal(3)
real(dp) :: length(3),metric(3,3),norm(3),rbasis(3,3),rconv(3,3),rconv_new(3,3)
real(dp) :: rnormalized(3,3),symmetrized_length(3)
!**************************************************************************
do ii=1,3
metric(:,ii)=cell_base(1,:)*cell_base(1,ii)+&
& cell_base(2,:)*cell_base(2,ii)+&
& cell_base(3,:)*cell_base(3,ii)
end do
!Examine the angles and vector lengths
ang90(:)=0
if(metric(1,2)**2two*tolsym)then
write(msg,'(a,6(2a,3es14.6))')&
& 'Failed rectification of lattice vectors to comply with Bravais lattice identification, modifs are too large',ch10,&
& ' rconv =',rconv(:,1),ch10,&
& ' ',rconv(:,2),ch10,&
& ' ',rconv(:,3),ch10,&
& ' rconv_new=',rconv_new(:,1),ch10,&
& ' ',rconv_new(:,2),ch10,&
& ' ',rconv_new(:,3)
MSG_ERROR_CLASS(msg, "TolSymError")
end if
end do
end do
! Copy back the cell_base vectors
if(iholohedry==4.and.equal(1)==1)then
cell_base(:,3)=rconv_new(:,2) ; cell_base(:,2)=rconv_new(:,1) ; cell_base(:,1)=rconv_new(:,3)
else if (iholohedry==4.and.equal(2)==1)then
cell_base(:,3)=rconv_new(:,1) ; cell_base(:,1)=rconv_new(:,2) ; cell_base(:,2)=rconv_new(:,3)
else
cell_base(:,:)=rconv_new(:,:)
end if
end if
end subroutine holocell
!!***
v_sim-3.8.0/lib/plug-ins/abinit/interfaces_14_hidewrite.F90 0000664 0000000 0000000 00000002230 13701103005 0023347 0 ustar 00root root 0000000 0000000 !!****m* ABINIT/interfaces_14_hidewrite
!! NAME
!! interfaces_14_hidewrite
!!
!! FUNCTION
!! This module contains the interfaces of the routines
!! in the directory src/14_hidewrite
!!
!! COPYRIGHT
!! Copyright (C) 2010-2016 ABINIT group
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTES
!! THIS FILE IS GENERATED AUTOMATICALLY BY abilint.
!! To do that: config/scripts/abilint . .
!!
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
module interfaces_14_hidewrite
implicit none
interface
subroutine wrtout(unit,msg,mode_paral,do_flush)
implicit none
integer,intent(in) :: unit
logical,optional,intent(in) :: do_flush
character(len=*),optional,intent(in) :: mode_paral
character(len=*),intent(in) :: msg
end subroutine wrtout
end interface
interface
subroutine wrtout_myproc(unit,message,do_flush) ! optional argument
implicit none
integer,intent(in) :: unit
logical,optional,intent(in) :: do_flush
character(len=*),intent(in) :: message
end subroutine wrtout_myproc
end interface
end module interfaces_14_hidewrite
!!***
v_sim-3.8.0/lib/plug-ins/abinit/interfaces_16_hideleave.F90 0000664 0000000 0000000 00000001617 13701103005 0023323 0 ustar 00root root 0000000 0000000 !!****m* ABINIT/interfaces_16_hideleave
!! NAME
!! interfaces_16_hideleave
!!
!! FUNCTION
!! This module contains the interfaces of the routines
!! in the directory src/16_hideleave
!!
!! COPYRIGHT
!! Copyright (C) 2010-2016 ABINIT group
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTES
!! THIS FILE IS GENERATED AUTOMATICALLY BY abilint.
!! To do that: config/scripts/abilint . .
!!
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
module interfaces_16_hideleave
implicit none
interface
subroutine leave_new(mode_paral,exit_status,print_config)
implicit none
integer,intent(in),optional :: exit_status
character(len=4),intent(in) :: mode_paral
logical,intent(in),optional :: print_config
end subroutine leave_new
end interface
end module interfaces_16_hideleave
!!***
v_sim-3.8.0/lib/plug-ins/abinit/interfaces_28_numeric_noabirule.F90 0000664 0000000 0000000 00000035525 13701103005 0025107 0 ustar 00root root 0000000 0000000 !!****m* ABINIT/interfaces_28_numeric_noabirule
!! NAME
!! interfaces_28_numeric_noabirule
!!
!! FUNCTION
!! This module contains the interfaces of the routines
!! in the directory src/28_numeric_noabirule
!!
!! COPYRIGHT
!! Copyright (C) 2010-2016 ABINIT group
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTES
!! THIS FILE IS GENERATED AUTOMATICALLY BY abilint.
!! To do that: config/scripts/abilint . .
!!
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
module interfaces_28_numeric_noabirule
implicit none
interface
subroutine coeffs_gausslegint(xmin,xmax,x,weights,n)
implicit none
integer :: n
double precision :: xmax
double precision :: xmin
double precision :: weights(n)
double precision :: x(n)
end subroutine coeffs_gausslegint
end interface
interface
subroutine cspint ( ftab, xtab, ntab, a, b, y, e, work, result )
use defs_basis
implicit none
integer, intent(in) :: ntab
real(dp), intent(in) :: a
real(dp), intent(in) :: b
real(dp), intent(out) :: result
real(dp), intent(inout) :: e(ntab)
real(dp), intent(in) :: ftab(ntab)
real(dp), intent(inout) :: work(ntab)
real(dp), intent(in) :: xtab(ntab)
real(dp), intent(inout) :: y(3,ntab)
end subroutine cspint
end interface
interface
subroutine dzgedi(a,lda,n,ipvt,det,work,job)
implicit none
integer :: job
integer :: lda
integer :: n
real*8 :: det(2,2)
real*8 :: a(2,lda,n)
integer :: ipvt(n)
real*8 :: work(2,n)
end subroutine dzgedi
end interface
interface
subroutine dzgefa(a,lda,n,ipvt,info)
implicit none
integer :: info
integer :: lda
integer :: n
real*8 :: a(2,lda,n)
integer :: ipvt(n)
end subroutine dzgefa
end interface
interface
subroutine GAMMA_FUNCTION(X,GA)
use defs_basis
implicit none
real(dp),intent(out) :: ga
real(dp),intent(in) :: x
end subroutine GAMMA_FUNCTION
end interface
interface
function interp(n,z,f,z0,zz)
use defs_basis
implicit none
integer :: n
complex(gwpc) :: interp
complex(gwpc) :: z0
complex(gwpc) :: zz
complex(gwpc) :: f(n)
complex(gwpc) :: z(n)
end function interp
end interface
interface
function dinterp(n,z,f,z0,zz)
use defs_basis
implicit none
integer :: n
complex(gwpc) :: dinterp
complex(gwpc) :: z0
complex(gwpc) :: zz
complex(gwpc) :: f(n)
complex(gwpc) :: z(n)
end function dinterp
end interface
interface
function taylor_interp(n,z,f,z0,zz)
use defs_basis
implicit none
integer :: n
complex(gwpc) :: taylor_interp
complex(gwpc) :: z0
complex(gwpc) :: zz
complex(gwpc) :: f(n)
complex(gwpc) :: z(n)
end function taylor_interp
end interface
interface
function dtaylor_interp(n,z,f,z0,zz)
use defs_basis
implicit none
integer :: n
complex(gwpc) :: dtaylor_interp
complex(gwpc) :: z0
complex(gwpc) :: zz
complex(gwpc) :: f(n)
complex(gwpc) :: z(n)
end function dtaylor_interp
end interface
interface
subroutine calculate_taylor_c(n,z,f,z0,c)
use defs_basis
implicit none
integer :: n
complex(gwpc) :: z0
complex(gwpc) :: c(n)
complex(gwpc) :: f(n)
complex(gwpc) :: z(n)
end subroutine calculate_taylor_c
end interface
interface
SUBROUTINE INTRPL(L,X,Y,N,U,V,dv,dv2,ideriv)
implicit none
integer, parameter :: NQQ=12000
integer :: L
integer :: N
integer :: ideriv
double precision :: DV(NQQ)
double precision :: DV2(NQQ)
double precision :: U(N)
double precision :: V(N)
double precision :: X(L)
double precision :: Y(L)
end subroutine INTRPL
end interface
interface
SUBROUTINE CALJY0(ARG,RESULT,JINT)
implicit none
integer :: JINT
double precision :: ARG
double precision :: RESULT
end subroutine CALJY0
end interface
interface
DOUBLE PRECISION FUNCTION BESJ0(X)
implicit none
double precision :: X
end function BESJ0
end interface
interface
DOUBLE PRECISION FUNCTION BESY0(X)
implicit none
double precision :: X
end function BESY0
end interface
interface
SUBROUTINE CALJY1(ARG,RESULT,JINT)
implicit none
integer :: JINT
double precision :: ARG
double precision :: RESULT
end subroutine CALJY1
end interface
interface
DOUBLE PRECISION FUNCTION BESJ1(X)
implicit none
double precision :: X
end function BESJ1
end interface
interface
DOUBLE PRECISION FUNCTION BESY1(X)
implicit none
double precision :: X
end function BESY1
end interface
interface
subroutine jacobi(a,n,np,d,v,nrot)
implicit none
integer :: n
integer :: np
integer :: nrot
real*8 :: a(np,np)
real*8 :: d(np)
real*8 :: v(np,np)
end subroutine jacobi
end interface
interface
SUBROUTINE CALCK0(ARG,RESULT,JINT)
implicit none
integer :: JINT
double precision :: ARG
double precision :: RESULT
end subroutine CALCK0
end interface
interface
DOUBLE PRECISION FUNCTION BESK0(X)
implicit none
double precision :: X
end function BESK0
end interface
interface
DOUBLE PRECISION FUNCTION BESEK0(X)
implicit none
double precision :: X
end function BESEK0
end interface
interface
SUBROUTINE CALCK1(ARG,RESULT,JINT)
implicit none
integer :: JINT
double precision :: ARG
double precision :: RESULT
end subroutine CALCK1
end interface
interface
DOUBLE PRECISION FUNCTION BESK1(X)
implicit none
double precision :: X
end function BESK1
end interface
interface
DOUBLE PRECISION FUNCTION BESEK1(X)
implicit none
double precision :: X
end function BESEK1
end interface
interface
subroutine gen_oh(code, num, x, y, z, w, a, b, v)
implicit none
integer :: code
integer :: num
double precision :: a
double precision :: b
double precision :: v
double precision :: w(*)
double precision :: x(*)
double precision :: y(*)
double precision :: z(*)
end subroutine gen_oh
end interface
interface
SUBROUTINE LD0006(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 6)
double precision :: X( 6)
double precision :: Y( 6)
double precision :: Z( 6)
end subroutine LD0006
end interface
interface
SUBROUTINE LD0014(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 14)
double precision :: X( 14)
double precision :: Y( 14)
double precision :: Z( 14)
end subroutine LD0014
end interface
interface
SUBROUTINE LD0026(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 26)
double precision :: X( 26)
double precision :: Y( 26)
double precision :: Z( 26)
end subroutine LD0026
end interface
interface
SUBROUTINE LD0038(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 38)
double precision :: X( 38)
double precision :: Y( 38)
double precision :: Z( 38)
end subroutine LD0038
end interface
interface
SUBROUTINE LD0050(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 50)
double precision :: X( 50)
double precision :: Y( 50)
double precision :: Z( 50)
end subroutine LD0050
end interface
interface
SUBROUTINE LD0074(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 74)
double precision :: X( 74)
double precision :: Y( 74)
double precision :: Z( 74)
end subroutine LD0074
end interface
interface
SUBROUTINE LD0086(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 86)
double precision :: X( 86)
double precision :: Y( 86)
double precision :: Z( 86)
end subroutine LD0086
end interface
interface
SUBROUTINE LD0110(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 110)
double precision :: X( 110)
double precision :: Y( 110)
double precision :: Z( 110)
end subroutine LD0110
end interface
interface
SUBROUTINE LD0146(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 146)
double precision :: X( 146)
double precision :: Y( 146)
double precision :: Z( 146)
end subroutine LD0146
end interface
interface
SUBROUTINE LD0170(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 170)
double precision :: X( 170)
double precision :: Y( 170)
double precision :: Z( 170)
end subroutine LD0170
end interface
interface
SUBROUTINE LD0194(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 194)
double precision :: X( 194)
double precision :: Y( 194)
double precision :: Z( 194)
end subroutine LD0194
end interface
interface
SUBROUTINE LD0230(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 230)
double precision :: X( 230)
double precision :: Y( 230)
double precision :: Z( 230)
end subroutine LD0230
end interface
interface
SUBROUTINE LD0266(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 266)
double precision :: X( 266)
double precision :: Y( 266)
double precision :: Z( 266)
end subroutine LD0266
end interface
interface
SUBROUTINE LD0302(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 302)
double precision :: X( 302)
double precision :: Y( 302)
double precision :: Z( 302)
end subroutine LD0302
end interface
interface
SUBROUTINE LD0350(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 350)
double precision :: X( 350)
double precision :: Y( 350)
double precision :: Z( 350)
end subroutine LD0350
end interface
interface
SUBROUTINE LD0434(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 434)
double precision :: X( 434)
double precision :: Y( 434)
double precision :: Z( 434)
end subroutine LD0434
end interface
interface
SUBROUTINE LD0590(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 590)
double precision :: X( 590)
double precision :: Y( 590)
double precision :: Z( 590)
end subroutine LD0590
end interface
interface
SUBROUTINE LD0770(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 770)
double precision :: X( 770)
double precision :: Y( 770)
double precision :: Z( 770)
end subroutine LD0770
end interface
interface
SUBROUTINE LD0974(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W( 974)
double precision :: X( 974)
double precision :: Y( 974)
double precision :: Z( 974)
end subroutine LD0974
end interface
interface
SUBROUTINE LD1202(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(1202)
double precision :: X(1202)
double precision :: Y(1202)
double precision :: Z(1202)
end subroutine LD1202
end interface
interface
SUBROUTINE LD1454(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(1454)
double precision :: X(1454)
double precision :: Y(1454)
double precision :: Z(1454)
end subroutine LD1454
end interface
interface
SUBROUTINE LD1730(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(1730)
double precision :: X(1730)
double precision :: Y(1730)
double precision :: Z(1730)
end subroutine LD1730
end interface
interface
SUBROUTINE LD2030(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(2030)
double precision :: X(2030)
double precision :: Y(2030)
double precision :: Z(2030)
end subroutine LD2030
end interface
interface
SUBROUTINE LD2354(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(2354)
double precision :: X(2354)
double precision :: Y(2354)
double precision :: Z(2354)
end subroutine LD2354
end interface
interface
SUBROUTINE LD2702(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(2702)
double precision :: X(2702)
double precision :: Y(2702)
double precision :: Z(2702)
end subroutine LD2702
end interface
interface
SUBROUTINE LD3074(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(3074)
double precision :: X(3074)
double precision :: Y(3074)
double precision :: Z(3074)
end subroutine LD3074
end interface
interface
SUBROUTINE LD3470(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(3470)
double precision :: X(3470)
double precision :: Y(3470)
double precision :: Z(3470)
end subroutine LD3470
end interface
interface
SUBROUTINE LD3890(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(3890)
double precision :: X(3890)
double precision :: Y(3890)
double precision :: Z(3890)
end subroutine LD3890
end interface
interface
SUBROUTINE LD4334(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(4334)
double precision :: X(4334)
double precision :: Y(4334)
double precision :: Z(4334)
end subroutine LD4334
end interface
interface
SUBROUTINE LD4802(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(4802)
double precision :: X(4802)
double precision :: Y(4802)
double precision :: Z(4802)
end subroutine LD4802
end interface
interface
SUBROUTINE LD5294(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(5294)
double precision :: X(5294)
double precision :: Y(5294)
double precision :: Z(5294)
end subroutine LD5294
end interface
interface
SUBROUTINE LD5810(X,Y,Z,W,N)
implicit none
integer :: N
double precision :: W(5810)
double precision :: X(5810)
double precision :: Y(5810)
double precision :: Z(5810)
end subroutine LD5810
end interface
interface
SUBROUTINE nfourier(rindata,coutdata,iflag,Iwmax,L,Beta)
implicit none
integer :: Iwmax
integer :: L
integer :: iflag
double precision :: Beta
complex*16 :: coutdata(Iwmax+1)
double precision :: rindata(L)
end subroutine nfourier
end interface
interface
SUBROUTINE nfourier2(rindata,coutdata,iflag,om,L,Beta)
implicit none
integer :: L
integer :: iflag
double precision :: Beta
complex*16 :: coutdata
real*8 :: om
double precision :: rindata(L)
end subroutine nfourier2
end interface
interface
SUBROUTINE invfourier(cindata,routdata,Iwmax,L,iflag,beta)
implicit none
integer, intent(in) :: Iwmax
integer, intent(in) :: L
integer, intent(in) :: iflag
double precision, intent(in) :: beta
complex*16, intent(in) :: cindata(1:Iwmax)
complex*16, intent(inout) :: routdata(1:L)
end subroutine invfourier
end interface
interface
SUBROUTINE ludcmp(a,n,np,indx,id,info)
implicit none
integer :: id
integer :: info
integer :: n
integer :: np
real*8 :: a(np,np)
integer :: indx(n)
end subroutine ludcmp
end interface
interface
SUBROUTINE lubksb(a,n,np,indx,b)
implicit none
integer :: n
integer :: np
real*8 :: a(np,np)
real*8 :: b(n)
integer :: indx(n)
end subroutine lubksb
end interface
interface
subroutine smooth(a,mesh,it)
implicit none
integer, intent(in) :: it
integer, intent(in) :: mesh
real*8, intent(inout) :: a(mesh)
end subroutine smooth
end interface
interface
subroutine sort_dp(n,list,iperm,tol)
implicit none
integer, intent(in) :: n
double precision, intent(in) :: tol
integer, intent(inout) :: iperm(n)
double precision, intent(inout) :: list(n)
end subroutine sort_dp
end interface
interface
subroutine sort_int(n,list,iperm)
implicit none
integer,intent(in) :: n
integer,intent(inout) :: iperm(n)
integer,intent(inout) :: list(n)
end subroutine sort_int
end interface
interface
function uniformrandom(seed)
implicit none
integer :: seed
double precision :: uniformrandom
end function uniformrandom
end interface
end module interfaces_28_numeric_noabirule
!!***
v_sim-3.8.0/lib/plug-ins/abinit/interfaces_32_util.F90 0000664 0000000 0000000 00000025246 13701103005 0022354 0 ustar 00root root 0000000 0000000 !!****m* ABINIT/interfaces_32_util
!! NAME
!! interfaces_32_util
!!
!! FUNCTION
!! This module contains the interfaces of the routines
!! in the directory src/32_util
!!
!! COPYRIGHT
!! Copyright (C) 2010-2016 ABINIT group
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTES
!! THIS FILE IS GENERATED AUTOMATICALLY BY abilint.
!! To do that: config/scripts/abilint . .
!!
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
module interfaces_32_util
implicit none
interface
subroutine acrossb(a,b,c)
use defs_basis
implicit none
real(dp),intent(in) :: a(3)
real(dp),intent(in) :: b(3)
real(dp),intent(out) :: c(3)
end subroutine acrossb
end interface
interface
subroutine appdig(integ,string,strinn)
implicit none
integer,intent(in) :: integ
character(len=*),intent(in) :: string
character(len=*),intent(out) :: strinn
end subroutine appdig
end interface
interface
subroutine besjm(arg,besjx,cosx,nn,nx,sinx,xx)
use defs_basis
implicit none
integer,intent(in) :: nn
integer,intent(in) :: nx
real(dp),intent(in) :: arg
real(dp),intent(out) :: besjx(nx)
real(dp),intent(in) :: cosx(nx)
real(dp),intent(in) :: sinx(nx)
real(dp),intent(in) :: xx(nx)
end subroutine besjm
end interface
interface
subroutine blow_pawuj(mat,nj,matt)
use defs_basis
implicit none
integer,intent(in) :: nj
real(dp),intent(in) :: mat(nj,nj)
real(dp),intent(out) :: matt(nj+1,nj+1)
end subroutine blow_pawuj
end interface
interface
function clp(x)
use defs_basis
implicit none
real(dp) :: clp
real(dp),intent(in) :: x
end function clp
end interface
interface
subroutine create_mlms2jmj(lcor,mlmstwojmj)
use defs_basis
implicit none
integer,intent(in) :: lcor
complex(dpc),intent(out) :: mlmstwojmj(2*(2*lcor+1),2*(2*lcor+1))
end subroutine create_mlms2jmj
end interface
interface
subroutine create_slm2ylm(lcor,slmtwoylm)
use defs_basis
implicit none
integer,intent(in) :: lcor
complex(dpc),intent(out) :: slmtwoylm(2*lcor+1,2*lcor+1)
end subroutine create_slm2ylm
end interface
interface
subroutine ctrap(imax,ff,hh,ans)
use defs_basis
implicit none
integer,intent(in) :: imax
real(dp),intent(out) :: ans
real(dp),intent(in) :: hh
real(dp),intent(in) :: ff(imax)
end subroutine ctrap
end interface
interface
subroutine ddb_chkname(nmfond,nmxpct,nmxpct2)
implicit none
character(len=*),intent(in) :: nmfond
character(len=*),intent(in) :: nmxpct
character(len=*),intent(in),optional :: nmxpct2
end subroutine ddb_chkname
end interface
interface
subroutine fappnd(filapp,filnam,iapp,&
& suff) ! optional argument
use defs_basis
implicit none
integer,intent(in) :: iapp
character(len=fnlen),intent(out) :: filapp
character(len=fnlen),intent(in) :: filnam
character(len=3),optional,intent(in) :: suff
end subroutine fappnd
end interface
interface
subroutine findmin(dedv_1,dedv_2,dedv_predict,&
& d2edv2_1,d2edv2_2,d2edv2_predict,&
& etotal_1,etotal_2,etotal_predict,&
& lambda_1,lambda_2,lambda_predict,status)
use defs_basis
implicit none
integer,intent(out) :: status
real(dp),intent(out) :: d2edv2_1
real(dp),intent(out) :: d2edv2_2
real(dp),intent(out) :: d2edv2_predict
real(dp),intent(in) :: dedv_1
real(dp),intent(in) :: dedv_2
real(dp),intent(out) :: dedv_predict
real(dp),intent(in) :: etotal_1
real(dp),intent(in) :: etotal_2
real(dp),intent(out) :: etotal_predict
real(dp),intent(in) :: lambda_1
real(dp),intent(in) :: lambda_2
real(dp),intent(out) :: lambda_predict
end subroutine findmin
end interface
interface
subroutine hermit(chmin,chmout,ierr,ndim)
use defs_basis
implicit none
integer,intent(out) :: ierr
integer,intent(in) :: ndim
real(dp),intent(inout) :: chmin(ndim*ndim+ndim)
real(dp),intent(inout) :: chmout(ndim*ndim+ndim)
end subroutine hermit
end interface
interface
subroutine inupper(string)
implicit none
character(len=*),intent(inout) :: string
end subroutine inupper
end interface
interface
subroutine isfile(filnam,status)
use defs_basis
implicit none
character(len=fnlen),intent(inout) :: filnam
character(len=3),intent(in) :: status
end subroutine isfile
end interface
interface
subroutine kramerskronig(nomega,omega,eps,method,only_check)
use defs_basis
implicit none
integer,intent(in) :: method
integer,intent(in) :: nomega
integer,intent(in) :: only_check
complex,intent(inout) :: eps(nomega)
real(dp),intent(in) :: omega(nomega)
end subroutine kramerskronig
end interface
interface
subroutine littlegroup_q(nsym,qpt,symq,symrec,symafm,timrev,prtvol,use_sym)
use defs_basis
implicit none
integer,intent(in) :: nsym
integer,intent(in),optional :: prtvol
integer,intent(out) :: timrev
integer,intent(in),optional :: use_sym
real(dp),intent(in) :: qpt(3)
integer,intent(in) :: symafm(nsym)
integer,intent(out) :: symq(4,2,nsym)
integer,intent(in) :: symrec(3,3,nsym)
end subroutine littlegroup_q
end interface
interface
subroutine mati3det(mm,det)
implicit none
integer,intent(out) :: det
integer,intent(in) :: mm(3,3)
end subroutine mati3det
end interface
interface
subroutine mati3inv(mm,mit)
implicit none
integer,intent(out) :: mit(3,3)
integer,intent(in) :: mm(3,3)
end subroutine mati3inv
end interface
interface
subroutine matr3eigval(eigval,matr)
use defs_basis
implicit none
real(dp),intent(out) :: eigval(3)
real(dp),intent(in) :: matr(3,3)
end subroutine matr3eigval
end interface
interface
subroutine matr3inv(aa,ait)
use defs_basis
implicit none
real(dp),intent(in) :: aa(3,3)
real(dp),intent(out) :: ait(3,3)
end subroutine matr3inv
end interface
interface
subroutine matrginv(a,lda,n)
use defs_basis
implicit none
integer,intent(in) :: lda
integer,intent(in) :: n
real(dp),intent(inout) :: a(lda,n)
end subroutine matrginv
end interface
interface
subroutine mknormpath(nbounds,bounds,gmet,ndiv_small,ndiv,npt_tot,path)
use defs_basis
implicit none
integer,intent(in) :: nbounds
integer,intent(in) :: ndiv_small
integer,intent(inout) :: npt_tot
real(dp),intent(in) :: bounds(3,nbounds)
real(dp),intent(in) :: gmet(3,3)
integer,intent(inout) :: ndiv(nbounds-1)
real(dp),intent(out),optional :: path(3,npt_tot)
end subroutine mknormpath
end interface
interface
subroutine nderiv(hh,yy,zz,ndim,norder)
use defs_basis
implicit none
integer,intent(in) :: ndim
integer,intent(in) :: norder
real(dp),intent(in) :: hh
real(dp),intent(in) :: yy(ndim)
real(dp),intent(out) :: zz(ndim)
end subroutine nderiv
end interface
interface
subroutine overlap_g(doti,dotr,mpw,npw_k1,npw_k2,nspinor,pwind_k,vect1,vect2)
use defs_basis
implicit none
integer,intent(in) :: mpw
integer,intent(in) :: npw_k1
integer,intent(in) :: npw_k2
integer,intent(in) :: nspinor
real(dp),intent(out) :: doti
real(dp),intent(out) :: dotr
integer,intent(in) :: pwind_k(mpw)
real(dp),intent(in) :: vect1(1:2,0:mpw*nspinor)
real(dp),intent(in) :: vect2(1:2,0:mpw*nspinor)
end subroutine overlap_g
end interface
interface
function permutations(nn,kk)
use defs_basis
implicit none
integer,intent(in) :: kk
integer,intent(in) :: nn
real(dp) :: permutations
end function permutations
end interface
interface
function phim(costheta,sintheta,mm)
use defs_basis
implicit none
integer,intent(in) :: mm
real(dp),intent(in) :: costheta
real(dp) :: phim
real(dp),intent(in) :: sintheta
end function phim
end interface
interface
function proc_distrb_cycle(distrb,ikpt,iband1,iband2,isppol,me)
implicit none
integer,intent(in) :: iband1
integer,intent(in) :: iband2
integer,intent(in) :: ikpt
integer,intent(in) :: isppol
integer,intent(in) :: me
logical :: proc_distrb_cycle
integer,allocatable,intent(in) :: distrb(:,:,:)
end function proc_distrb_cycle
end interface
interface
subroutine radsintr(funr,funq,mqgrid,mrgrid,qgrid,rgrid,yq1,yqn)
use defs_basis
implicit none
integer , intent(in) :: mqgrid
integer , intent(in) :: mrgrid
real(dp), intent(out) :: yq1
real(dp), intent(out) :: yqn
real(dp), intent(out) :: funq(mqgrid)
real(dp), intent(in) :: funr(mrgrid)
real(dp), intent(in) :: qgrid(mqgrid)
real(dp), intent(in) :: rgrid(mrgrid)
end subroutine radsintr
end interface
interface
function radsmear(r, rsph, rsm)
use defs_basis
implicit none
real(dp), intent(in) :: r
real(dp) :: radsmear
real(dp), intent(in) :: rsm
real(dp), intent(in) :: rsph
end function radsmear
end interface
interface
subroutine rotmat(xaxis,zaxis,inversion_flag,umat)
use defs_basis
implicit none
integer,intent(out) :: inversion_flag
real(dp),intent(out) :: umat(3,3)
real(dp),intent(in) :: xaxis(3)
real(dp),intent(in) :: zaxis(3)
end subroutine rotmat
end interface
interface
subroutine sbf8(nm,xx,sb_out)
use defs_basis
implicit none
integer,intent(in) :: nm
real(dp),intent(in) :: xx
real(dp),intent(out) :: sb_out(nm)
end subroutine sbf8
end interface
interface
function set_istwfk(kpoint) result(istwfk)
use defs_basis
implicit none
integer :: istwfk
real(dp),intent(in) :: kpoint(3)
end function set_istwfk
end interface
interface
subroutine smatrix(cg,cgq,cg1_k,ddkflag,dtm_k,icg,icg1,itrs,job,maxbd,&
& mcg_k,mcg_q,mcg1_k,minbd,mpw,nband_occ,npw_k1,npw_k2,nspinor,&
& pwind_k,pwnsfac_k,sflag_k,shiftbd,smat_inv,smat_k,smat_k_paw,usepaw)
use defs_basis
implicit none
integer,intent(in) :: ddkflag
integer,intent(in) :: icg
integer,intent(in) :: icg1
integer,intent(in) :: itrs
integer,intent(in) :: job
integer,intent(in) :: maxbd
integer,intent(in) :: mcg1_k
integer,intent(in) :: mcg_k
integer,intent(in) :: mcg_q
integer,intent(in) :: minbd
integer,intent(in) :: mpw
integer,intent(in) :: nband_occ
integer,intent(in) :: npw_k1
integer,intent(in) :: npw_k2
integer,intent(in) :: nspinor
integer,intent(in) :: shiftbd
integer,intent(in) :: usepaw
real(dp),intent(in) :: cg(2,mcg_k)
real(dp),intent(out) :: cg1_k(2,mcg1_k)
real(dp),intent(in) :: cgq(2,mcg_q)
real(dp),intent(out) :: dtm_k(2)
integer,intent(in) :: pwind_k(mpw)
real(dp),intent(in) :: pwnsfac_k(4,mpw)
integer,intent(inout) :: sflag_k(nband_occ)
real(dp),intent(out) :: smat_inv(2,nband_occ,nband_occ)
real(dp),intent(inout) :: smat_k(2,nband_occ,nband_occ)
real(dp),intent(in) :: smat_k_paw(2,usepaw*nband_occ,usepaw*nband_occ)
end subroutine smatrix
end interface
interface
subroutine status(counter,filstat,istat,level,routine)
implicit none
integer,intent(in) :: counter
integer,intent(in) :: istat
integer,intent(in) :: level
character(len=*),intent(in) :: filstat
character(len=*),intent(in) :: routine
end subroutine status
end interface
end module interfaces_32_util
!!***
v_sim-3.8.0/lib/plug-ins/abinit/interfaces_41_geometry.F90 0000664 0000000 0000000 00000070326 13701103005 0023231 0 ustar 00root root 0000000 0000000 !!****m* ABINIT/interfaces_41_geometry
!! NAME
!! interfaces_41_geometry
!!
!! FUNCTION
!! This module contains the interfaces of the routines
!! in the directory src/41_geometry
!!
!! COPYRIGHT
!! Copyright (C) 2010-2016 ABINIT group
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTES
!! THIS FILE IS GENERATED AUTOMATICALLY BY abilint.
!! To do that: config/scripts/abilint . .
!!
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
module interfaces_41_geometry
implicit none
interface
subroutine bldgrp(msym,nogen,nsym,symafm,symrel,tnons)
use defs_basis
implicit none
integer,intent(in) :: msym
integer,intent(inout) :: nogen
integer,intent(in) :: nsym
integer,intent(inout) :: symafm(msym)
integer,intent(inout) :: symrel(3,3,msym)
real(dp),intent(inout) :: tnons(3,msym)
end subroutine bldgrp
end interface
interface
subroutine bonds_lgth_angles(coordn,fnameabo_app_geo,natom,ntypat,rprimd,typat,xred,znucl)
use defs_basis
implicit none
integer,intent(in) :: coordn
integer,intent(in) :: natom
integer,intent(in) :: ntypat
character(len=*),intent(in) :: fnameabo_app_geo
real(dp),intent(in) :: rprimd(3,3)
integer,intent(in) :: typat(natom)
real(dp),intent(inout) :: xred(3,natom)
real(dp),intent(in) :: znucl(ntypat)
end subroutine bonds_lgth_angles
end interface
interface
subroutine chiscwrt(chi_org,disv_org,nat_org,sdisv_org,smult_org,nsh_org,chi_sc,&
& disv_sc,nat_sc,smult_sc,nsh_sc,opt,prtvol)
use defs_basis
implicit none
integer,intent(in) :: nat_org
integer,intent(in) :: nat_sc
integer,intent(in) :: nsh_org
integer,intent(in) :: nsh_sc
integer,intent(in),optional :: opt
integer,intent(in),optional :: prtvol
real(dp),intent(in) :: chi_org(nat_org)
real(dp),intent(out) :: chi_sc(nat_sc)
real(dp),intent(in) :: disv_org(nat_org)
real(dp),intent(in) :: disv_sc(nat_sc)
real(dp),intent(in) :: sdisv_org(nsh_org)
integer,intent(in) :: smult_org(nsh_org)
integer,intent(in) :: smult_sc(nsh_sc)
end subroutine chiscwrt
end interface
interface
subroutine chkdilatmx(dilatmx,rprimd,rprimd_orig,dilatmx_errmsg)
use defs_basis
implicit none
real(dp),intent(in) :: dilatmx
character(len=500),intent(out) :: dilatmx_errmsg
real(dp),intent(inout) :: rprimd(3,3)
real(dp),intent(in) :: rprimd_orig(3,3)
end subroutine chkdilatmx
end interface
interface
subroutine chkgrp(nsym,symafm,symrel,ierr)
implicit none
integer,intent(out) :: ierr
integer,intent(in) :: nsym
integer,intent(in) :: symafm(nsym)
integer,intent(in) :: symrel(3,3,nsym)
end subroutine chkgrp
end interface
interface
subroutine sg_multable(nsym,symafm,symrel,tnons,tnons_tol,ierr,multable,toinv)
use defs_basis
implicit none
integer,intent(out) :: ierr
integer,intent(in) :: nsym
real(dp),intent(in) :: tnons_tol
integer,optional,intent(out) :: multable(4,nsym,nsym)
integer,intent(in) :: symafm(nsym)
integer,intent(in) :: symrel(3,3,nsym)
real(dp),intent(in) :: tnons(3,nsym)
integer,optional,intent(out) :: toinv(4,nsym)
end subroutine sg_multable
end interface
interface
subroutine chkorthsy(gprimd,iexit,nsym,rmet,rprimd,symrel)
use defs_basis
implicit none
integer,intent(inout) :: iexit
integer,intent(in) :: nsym
real(dp),intent(in) :: gprimd(3,3)
real(dp),intent(in) :: rmet(3,3)
real(dp),intent(in) :: rprimd(3,3)
integer,intent(in) :: symrel(3,3,nsym)
end subroutine chkorthsy
end interface
interface
subroutine chkprimit(chkprim,multi,nsym,symafm,symrel)
implicit none
integer,intent(in) :: chkprim
integer,intent(out) :: multi
integer,intent(in) :: nsym
integer,intent(in) :: symafm(nsym)
integer,intent(in) :: symrel(3,3,nsym)
end subroutine chkprimit
end interface
interface
subroutine chkrprimd(acell,rprim,rprimd,iout)
use defs_basis
implicit none
integer,intent(in) :: iout
real(dp),intent(in) :: acell(3)
real(dp),intent(in) :: rprim(3,3)
real(dp),intent(in) :: rprimd(3,3)
end subroutine chkrprimd
end interface
interface
function dbeta(cosbeta,ll,mp,mm)
use defs_basis
implicit none
integer,intent(in) :: ll
integer,intent(in) :: mm
integer,intent(in) :: mp
real(dp),intent(in) :: cosbeta
real(dp) :: dbeta
end function dbeta
end interface
interface
function dist2(v1,v2,rprimd,option)
use defs_basis
implicit none
integer,intent(in),optional :: option
real(dp) :: dist2
real(dp),intent(in),optional :: rprimd(3,3)
real(dp),intent(in) :: v1(3)
real(dp),intent(in) :: v2(3)
end function dist2
end interface
interface
subroutine fcart2fred(fcart,fred,rprimd,natom)
use defs_basis
implicit none
integer,intent(in) :: natom
real(dp),intent(in) :: fcart(3,natom)
real(dp),intent(out) :: fred(3,natom)
real(dp),intent(in) :: rprimd(3,3)
end subroutine fcart2fred
end interface
interface
subroutine fillcell(natom,natrd,nsym,nucdipmom,spinat,symafm,symrel,tnons,tolsym,typat,xred)
use defs_basis
implicit none
integer,intent(in) :: natom
integer,intent(in) :: natrd
integer,intent(in) :: nsym
real(dp),intent(in) :: tolsym
real(dp),intent(inout) :: nucdipmom(3,natom)
real(dp),intent(inout) :: spinat(3,natom)
integer,intent(in) :: symafm(nsym)
integer,intent(in) :: symrel(3,3,nsym)
real(dp),intent(in) :: tnons(3,nsym)
integer,intent(inout) :: typat(natom)
real(dp),intent(inout) :: xred(3,natom)
end subroutine fillcell
end interface
interface
subroutine fred2fcart(favg,fcart,fred,gprimd,jellslab,natom)
use defs_basis
implicit none
integer,intent(in) :: jellslab
integer,intent(in) :: natom
real(dp),intent(out) :: favg(3)
real(dp),intent(out) :: fcart(3,natom)
real(dp),intent(in) :: fred(3,natom)
real(dp),intent(in) :: gprimd(3,3)
end subroutine fred2fcart
end interface
interface
subroutine gensymshub(genafm,spgroup,spgroupma,shubnikov)
use defs_basis
implicit none
integer,intent(out) :: shubnikov
integer,intent(in) :: spgroup
integer,intent(in) :: spgroupma
real(dp),intent(out) :: genafm(3)
end subroutine gensymshub
end interface
interface
subroutine gensymshub4(genafm,msym,nsym,symafm,symrel,tnons)
use defs_basis
implicit none
integer,intent(in) :: msym
integer,intent(inout) :: nsym
real(dp),intent(in) :: genafm(3)
integer,intent(inout) :: symafm(msym)
integer,intent(inout) :: symrel(3,3,msym)
real(dp),intent(inout) :: tnons(3,msym)
end subroutine gensymshub4
end interface
interface
subroutine gensymspgr(brvltt,msym,nsym,shubnikov,spgaxor,spgorig,&
& spgroup,spgroupma,symafm,symrel,tnons)
use defs_basis
implicit none
integer,intent(inout) :: brvltt
integer,intent(in) :: msym
integer,intent(out) :: nsym
integer,intent(in) :: shubnikov
integer,intent(in) :: spgaxor
integer,intent(in) :: spgorig
integer,intent(in) :: spgroup
integer,intent(in) :: spgroupma
integer,intent(inout) :: symafm(msym)
integer,intent(inout) :: symrel(3,3,msym)
real(dp),intent(inout) :: tnons(3,msym)
end subroutine gensymspgr
end interface
interface
subroutine getptgroupma(ptgroup,ptgroupha,ptgroupma)
implicit none
integer,intent(out) :: ptgroupma
character(len=5),intent(in) :: ptgroup
character(len=5),intent(in) :: ptgroupha
end subroutine getptgroupma
end interface
interface
subroutine getspinrot(rprimd,spinrot,symrel_conv)
use defs_basis
implicit none
integer,intent(in) :: symrel_conv(3,3)
real(dp),intent(in) :: rprimd(3,3)
real(dp),intent(out) :: spinrot(4)
end subroutine getspinrot
end interface
interface
subroutine holocell(cell_base,enforce,foundc,iholohedry,tolsym)
use defs_basis
implicit none
integer,intent(in) :: enforce
integer,intent(out) :: foundc
integer,intent(in) :: iholohedry
real(dp),intent(in) :: tolsym
real(dp),intent(inout) :: cell_base(3,3)
end subroutine holocell
end interface
interface
subroutine ioniondist(natom,rprimd,xred,inm,option,varlist,magv,atp,prtvol)
use defs_basis
implicit none
integer,intent(in),optional :: atp
integer,intent(in) :: natom
integer,intent(in) :: option
integer,intent(in),optional :: prtvol
real(dp),intent(out) :: inm(natom,natom)
integer,intent(in),optional :: magv(natom)
real(dp),intent(in) :: rprimd(3,3)
real(dp),intent(in),optional :: varlist(natom)
real(dp),intent(in) :: xred(3,natom)
end subroutine ioniondist
end interface
interface
subroutine irreducible_set_pert(indsym,mpert,natom,nsym,pertsy,rfdir,rfpert,symq,symrec,symrel)
implicit none
integer,intent(in) :: mpert
integer,intent(in) :: natom
integer,intent(in) :: nsym
integer,intent(in) :: rfdir(3)
integer,intent(in) :: indsym(4,nsym,natom)
integer,intent(out) :: pertsy(3,mpert)
integer,intent(in) :: rfpert(mpert)
integer,intent(in) :: symq(4,2,nsym)
integer,intent(in) :: symrec(3,3,nsym)
integer,intent(in) :: symrel(3,3,nsym)
end subroutine irreducible_set_pert
end interface
interface
subroutine littlegroup_pert(gprimd,idir,indsym,iout,ipert,natom,nsym,nsym1,&
& rfmeth,symafm,symaf1,symq,symrec,symrel,symrl1,syuse,tnons,tnons1)
use defs_basis
implicit none
integer,intent(in) :: idir
integer,intent(in) :: iout
integer,intent(in) :: ipert
integer,intent(in) :: natom
integer,intent(in) :: nsym
integer,intent(out) :: nsym1
integer,intent(in) :: rfmeth
integer,intent(in) :: syuse
real(dp),intent(in) :: gprimd(3,3)
integer,intent(in) :: indsym(4,nsym,natom)
integer,intent(out) :: symaf1(nsym)
integer,intent(in) :: symafm(nsym)
integer,intent(in) :: symq(4,2,nsym)
integer,intent(in) :: symrec(3,3,nsym)
integer,intent(in) :: symrel(3,3,nsym)
integer,intent(out) :: symrl1(3,3,nsym)
real(dp),intent(in) :: tnons(3,nsym)
real(dp),intent(out) :: tnons1(3,nsym)
end subroutine littlegroup_pert
end interface
interface
subroutine metric(gmet,gprimd,iout,rmet,rprimd,ucvol)
use defs_basis
implicit none
integer,intent(in) :: iout
real(dp),intent(out) :: ucvol
real(dp),intent(out) :: gmet(3,3)
real(dp),intent(out) :: gprimd(3,3)
real(dp),intent(out) :: rmet(3,3)
real(dp),intent(in) :: rprimd(3,3)
end subroutine metric
end interface
interface
subroutine mkeuler(rot,cosbeta,cosalp,sinalp,cosgam,singam,isn)
use defs_basis
implicit none
integer,intent(out) :: isn
real(dp),intent(out) :: cosalp
real(dp),intent(out) :: cosbeta
real(dp),intent(out) :: cosgam
real(dp),intent(out) :: sinalp
real(dp),intent(out) :: singam
real(dp),intent(in) :: rot(3,3)
end subroutine mkeuler
end interface
interface
subroutine mkradim(acell,rprim,rprimd)
use defs_basis
implicit none
real(dp),intent(out) :: acell(3)
real(dp),intent(out) :: rprim(3,3)
real(dp),intent(in) :: rprimd(3,3)
end subroutine mkradim
end interface
interface
subroutine mkrdim(acell,rprim,rprimd)
use defs_basis
implicit none
real(dp),intent(in) :: acell(3)
real(dp),intent(in) :: rprim(3,3)
real(dp),intent(out) :: rprimd(3,3)
end subroutine mkrdim
end interface
interface
subroutine mksupercell(xred_org,magv_org,rprimd_org,nat_org,nat_sc,xred_sc,magv_sc,rprimd_sc,ext,prtvol)
use defs_basis
implicit none
integer,intent(in) :: nat_org
integer,intent(in) :: nat_sc
integer,intent(in),optional :: prtvol
integer,intent(in) :: ext(3)
integer,intent(in),optional :: magv_org(nat_org)
real(dp),intent(out) :: magv_sc(nat_sc)
real(dp),intent(in) :: rprimd_org(3,3)
real(dp),intent(out) :: rprimd_sc(3,3)
real(dp),intent(in) :: xred_org(3,nat_org)
real(dp),intent(out) :: xred_sc(3,nat_sc)
end subroutine mksupercell
end interface
interface
subroutine polcart(red_ptot,pel,pel_cart,pelev,pion,pion_cart,polunit,&
& ptot_cart,rprimd,ucvol,unit_out,usepaw)
use defs_basis
implicit none
integer,intent(in) :: polunit
integer,intent(in) :: unit_out
integer,intent(in) :: usepaw
real(dp),intent(in) :: ucvol
real(dp),intent(in) :: pel(3)
real(dp),intent(out) :: pel_cart(3)
real(dp),intent(in) :: pelev(3)
real(dp),intent(in) :: pion(3)
real(dp),intent(out) :: pion_cart(3)
real(dp),intent(out) :: ptot_cart(3)
real(dp),intent(in) :: red_ptot(3)
real(dp),intent(in) :: rprimd(3,3)
end subroutine polcart
end interface
interface
subroutine prt_cif(brvltt, ciffname, natom, nsym, ntypat, rprimd,&
& spgaxor, spgroup, spgorig, symrel, tnon, typat, xred, znucl)
use defs_basis
implicit none
integer, intent(in) :: brvltt
integer,intent(in) :: natom
integer,intent(in) :: nsym
integer,intent(in) :: ntypat
integer, intent(in) :: spgaxor
integer, intent(in) :: spgorig
integer, intent(in) :: spgroup
character(len=*), intent(in) :: ciffname
real(dp), intent(in) :: rprimd(3,3)
integer, intent(in) :: symrel(3,3,nsym)
real(dp), intent(in) :: tnon(3,nsym)
integer, intent(in) :: typat(natom)
real(dp), intent(in) :: xred(3,natom)
real(dp), intent(in) :: znucl(ntypat)
end subroutine prt_cif
end interface
interface
subroutine symrel2string(symrel1, tnon, string)
use defs_basis
implicit none
character(len=80), intent(out) :: string
integer, intent(in) :: symrel1(3,3)
real(dp), intent(in) :: tnon(3)
end subroutine symrel2string
end interface
interface
subroutine prtposcar(fcart, fnameradix, natom, ntypat, rprimd, typat, ucvol, xred, znucl)
use defs_basis
implicit none
integer, intent(in) :: natom
integer, intent(in) :: ntypat
character(len=fnlen), intent(in) :: fnameradix
real(dp), intent(in) :: ucvol
real(dp), intent(in) :: fcart(3,natom)
real(dp), intent(in) :: rprimd(3,3)
integer, intent(in) :: typat(natom)
real(dp), intent(in) :: xred(3,natom)
real(dp), intent(in) :: znucl(ntypat)
end subroutine prtposcar
end interface
interface
subroutine prtspgroup(bravais,genafm,iout,jdtset,ptgroupma,spgroup)
use defs_basis
implicit none
integer,intent(in) :: iout
integer,intent(in) :: jdtset
integer,intent(in) :: ptgroupma
integer,intent(in) :: spgroup
integer,intent(in) :: bravais(11)
real(dp),intent(inout) :: genafm(3)
end subroutine prtspgroup
end interface
interface
subroutine ptgmadata(ptgroupma,ptgrpmasb)
implicit none
integer,intent(in) :: ptgroupma
character(len=10),intent(out) :: ptgrpmasb
end subroutine ptgmadata
end interface
interface
subroutine randomcellpos(natom,npsp,ntypat,random_atpos,ratsph,rprim,rprimd,typat,xred,znucl,acell)
use defs_basis
implicit none
integer,intent(in) :: natom
integer,intent(in) :: npsp
integer,intent(in) :: ntypat
integer,intent(in) :: random_atpos
real(dp), intent(inout) :: acell(3)
real(dp),intent(in) :: ratsph(ntypat)
real(dp), intent(inout) :: rprim(3,3)
real(dp), intent(inout) :: rprimd(3,3)
integer, intent(in) :: typat(natom)
real(dp), intent(inout) :: xred(3,natom)
real(dp), intent(in) :: znucl(npsp)
end subroutine randomcellpos
end interface
interface
subroutine remove_inversion(nsym,symrel,tnons,nsym_out,symrel_out,tnons_out,pinv)
use defs_basis
implicit none
integer,intent(in) :: nsym
integer,intent(out) :: nsym_out
integer,intent(out) :: pinv
integer,pointer :: symrel_out(:,:,:)
integer,intent(in) :: symrel(3,3,nsym)
real(dp),intent(in) :: tnons(3,nsym)
real(dp),pointer :: tnons_out(:,:)
end subroutine remove_inversion
end interface
interface
subroutine shellstruct(xred,rprimd,natom,magv,distv,smult,sdisv,nsh,atp,prtvol)
use defs_basis
implicit none
integer,intent(in),optional :: atp
integer,intent(in) :: natom
integer,intent(out) :: nsh
integer,intent(in),optional :: prtvol
real(dp),intent(out) :: distv(natom)
integer,intent(in),optional :: magv(natom)
real(dp),intent(in) :: rprimd(3,3)
real(dp),intent(out) :: sdisv(natom)
integer,intent(out) :: smult(natom)
real(dp),intent(in) :: xred(3,natom)
end subroutine shellstruct
end interface
interface
subroutine smallprim(metmin,minim,rprimd)
use defs_basis
implicit none
real(dp),intent(out) :: metmin(3,3)
real(dp),intent(out) :: minim(3,3)
real(dp),intent(in) :: rprimd(3,3)
end subroutine smallprim
end interface
interface
subroutine spgdata(brvsb,intsb,intsbl,ptintsb,ptschsb,&
& schsb,spgaxor,spgroup,sporder,spgorig)
implicit none
integer,intent(in) :: spgaxor
integer,intent(in) :: spgorig
integer,intent(in) :: spgroup
integer,intent(out) :: sporder
character(len=1),intent(out) :: brvsb
character(len=15),intent(out) :: intsb
character(len=35),intent(out) :: intsbl
character(len=15),intent(out) :: ptintsb
character(len=15),intent(out) :: ptschsb
character(len=15),intent(out) :: schsb
end subroutine spgdata
end interface
interface
subroutine strconv(frac,gprimd,cart)
use defs_basis
implicit none
real(dp),intent(inout) :: cart(6)
real(dp),intent(in) :: frac(6)
real(dp),intent(in) :: gprimd(3,3)
end subroutine strconv
end interface
interface
subroutine stresssym(gprimd,nsym,stress,sym)
use defs_basis
implicit none
integer,intent(in) :: nsym
real(dp),intent(in) :: gprimd(3,3)
real(dp),intent(inout) :: stress(6)
integer,intent(in) :: sym(3,3,nsym)
end subroutine stresssym
end interface
interface
subroutine symanal(bravais,chkprim,genafm,msym,nsym,ptgroupma,rprimd,spgroup,symafm,symrel,tnons,tolsym)
use defs_basis
implicit none
integer,intent(in) :: chkprim
integer,intent(in) :: msym
integer,intent(in) :: nsym
integer,intent(out) :: ptgroupma
integer,intent(out) :: spgroup
real(dp),intent(in) :: tolsym
integer,intent(out) :: bravais(11)
real(dp),intent(out) :: genafm(3)
real(dp),intent(in) :: rprimd(3,3)
integer,intent(in) :: symafm(msym)
integer,intent(in) :: symrel(3,3,msym)
real(dp),intent(inout) :: tnons(3,msym)
end subroutine symanal
end interface
interface
subroutine symatm(indsym,natom,nsym,symrec,tnons,tolsym,typat,xred)
use defs_basis
implicit none
integer,intent(in) :: natom
integer,intent(in) :: nsym
real(dp), intent(in) :: tolsym
integer,intent(out) :: indsym(4,nsym,natom)
integer,intent(in) :: symrec(3,3,nsym)
real(dp),intent(in) :: tnons(3,nsym)
integer,intent(in) :: typat(natom)
real(dp),intent(in) :: xred(3,natom)
end subroutine symatm
end interface
interface
subroutine symaxes(center,iholohedry,isym,isymrelconv,label,ordersym,tnons_order,trialt,type_axis)
use defs_basis
implicit none
integer,intent(in) :: center
integer,intent(in) :: iholohedry
integer,intent(in) :: isym
integer,intent(in) :: ordersym
integer,intent(in) :: tnons_order
integer,intent(out) :: type_axis
character(len=128),intent(out) :: label
integer,intent(in) :: isymrelconv(3,3)
real(dp),intent(in) :: trialt(3)
end subroutine symaxes
end interface
interface
subroutine symbrav(bravais,msym,nsym,ptgroup,rprimd,symrel,tolsym,axis)
use defs_basis
implicit none
integer,intent(in) :: msym
integer,intent(in) :: nsym
character(len=5),intent(out) :: ptgroup
real(dp),intent(in) :: tolsym
integer,optional,intent(out) :: axis(3)
integer,intent(out) :: bravais(11)
real(dp),intent(in) :: rprimd(3,3)
integer,intent(in) :: symrel(3,3,msym)
end subroutine symbrav
end interface
interface
subroutine symcharac(center, determinant, iholohedry, isym, label, symrel, tnons, type_axis)
use defs_basis
implicit none
integer, intent(in) :: center
integer, intent(in) :: determinant
integer, intent(in) :: iholohedry
integer, intent(in) :: isym
integer, intent(out) :: type_axis
character(len = 128), intent(out) :: label
integer,intent(in) :: symrel(3,3)
real(dp),intent(in) :: tnons(3)
end subroutine symcharac
end interface
interface
subroutine symchk(difmin,eatom,natom,tratom,transl,trtypat,typat,xred)
use defs_basis
implicit none
integer,intent(out) :: eatom
integer,intent(in) :: natom
integer,intent(in) :: trtypat
integer,intent(out) :: transl(3)
real(dp),intent(out) :: difmin(3)
real(dp),intent(in) :: tratom(3)
integer,intent(in) :: typat(natom)
real(dp),intent(in) :: xred(3,natom)
end subroutine symchk
end interface
interface
subroutine symdet(determinant,nsym,sym)
implicit none
integer,intent(in) :: nsym
integer,intent(out) :: determinant(nsym)
integer,intent(in) :: sym(3,3,nsym)
end subroutine symdet
end interface
interface
subroutine symfind(berryopt,efield,gprimd,jellslab,msym,natom,noncoll,nptsym,nsym,&
& ptsymrel,spinat,symafm,symrel,tnons,tolsym,typat,use_inversion,xred,&
& nucdipmom)
use defs_basis
implicit none
integer,intent(in) :: berryopt
integer,intent(in) :: jellslab
integer,intent(in) :: msym
integer,intent(in) :: natom
integer,intent(in) :: noncoll
integer,intent(in) :: nptsym
integer,intent(out) :: nsym
integer,intent(in) :: use_inversion
real(dp),intent(in) :: tolsym
real(dp),intent(in) :: efield(3)
real(dp),intent(in) :: gprimd(3,3)
real(dp),optional :: nucdipmom(3,natom)
integer,intent(in) :: ptsymrel(3,3,msym)
real(dp),intent(in) :: spinat(3,natom)
integer,intent(inout) :: symafm(msym)
integer,intent(inout) :: symrel(3,3,msym)
real(dp),intent(inout) :: tnons(3,msym)
integer,intent(in) :: typat(natom)
real(dp),intent(in) :: xred(3,natom)
end subroutine symfind
end interface
interface
subroutine symkpt(chksymbreak,gmet,indkpt1,iout,kptns,nkpt,nkpt1,nsym1,&
& symrc1,timrev,wtk,wtk_folded)
use defs_basis
implicit none
integer,intent(in) :: chksymbreak
integer,intent(in) :: iout
integer,intent(in) :: nkpt
integer,intent(out) :: nkpt1
integer,intent(in) :: nsym1
integer,intent(in) :: timrev
real(dp),intent(in) :: gmet(3,3)
integer,intent(inout) :: indkpt1(nkpt)
real(dp),intent(in) :: kptns(3,nkpt)
integer,intent(in) :: symrc1(3,3,nsym1)
real(dp),intent(in) :: wtk(nkpt)
real(dp),intent(out) :: wtk_folded(nkpt)
end subroutine symkpt
end interface
interface
subroutine symlatt(bravais,msym,nptsym,ptsymrel,rprimd,tolsym)
use defs_basis
implicit none
integer,intent(in) :: msym
integer,intent(out) :: nptsym
real(dp),intent(in) :: tolsym
integer,intent(out) :: bravais(11)
integer,intent(out) :: ptsymrel(3,3,msym)
real(dp),intent(in) :: rprimd(3,3)
end subroutine symlatt
end interface
interface
subroutine symlist_bcc(additional_info,nsym,n_axes,spgroup)
implicit none
integer,intent(in) :: additional_info
integer,intent(in) :: nsym
integer,intent(out) :: spgroup
integer,intent(in) :: n_axes(31)
end subroutine symlist_bcc
end interface
interface
subroutine symlist_fcc(nsym,n_axes,spgroup)
implicit none
integer,intent(in) :: nsym
integer,intent(out) :: spgroup
integer,intent(in) :: n_axes(31)
end subroutine symlist_fcc
end interface
interface
subroutine symlist_others(brvltt,nsym,n_axes,spgroup)
implicit none
integer,intent(in) :: brvltt
integer,intent(in) :: nsym
integer,intent(out) :: spgroup
integer,intent(in) :: n_axes(31)
end subroutine symlist_others
end interface
interface
subroutine symlist_prim(additional_info,nsym,n_axes,spgroup)
implicit none
integer,intent(in) :: additional_info
integer,intent(in) :: nsym
integer,intent(out) :: spgroup
integer,intent(in) :: n_axes(31)
end subroutine symlist_prim
end interface
interface
subroutine symmetrize_rprimd(bravais,nsym,rprimd,symrel,tolsym)
use defs_basis
implicit none
integer,intent(in) :: nsym
real(dp) :: tolsym
integer,intent(in) :: bravais(11)
real(dp),intent(inout) :: rprimd(3,3)
integer,intent(in) :: symrel(3,3,nsym)
end subroutine symmetrize_rprimd
end interface
interface
subroutine symmetrize_xred(indsym,natom,nsym,symrel,tnons,xred)
use defs_basis
implicit none
integer,intent(in) :: natom
integer,intent(in) :: nsym
integer,intent(in) :: indsym(4,nsym,natom)
integer,intent(in) :: symrel(3,3,nsym)
real(dp),intent(in) :: tnons(3,nsym)
real(dp),intent(inout) :: xred(3,natom)
end subroutine symmetrize_xred
end interface
interface
subroutine symplanes(center,iholohedry,isym,isymrelconv,itnonsconv,label,type_axis)
use defs_basis
implicit none
integer,intent(in) :: center
integer,intent(in) :: iholohedry
integer,intent(in) :: isym
integer,intent(out) :: type_axis
character(len = 128), intent(out) :: label
integer,intent(in) :: isymrelconv(3,3)
real(dp),intent(in) :: itnonsconv(3)
end subroutine symplanes
end interface
interface
subroutine symptgroup(iholohedry,nsym,ptgroup,symrel)
implicit none
integer,intent(out) :: iholohedry
integer,intent(in) :: nsym
character(len=5),intent(out) :: ptgroup
integer,intent(in) :: symrel(3,3,nsym)
end subroutine symptgroup
end interface
interface
subroutine symredcart(aprim,bprim,symcart,symred)
use defs_basis
implicit none
integer,intent(in) :: symred(3,3)
real(dp),intent(in) :: aprim(3,3)
real(dp),intent(in) :: bprim(3,3)
real(dp),intent(out) :: symcart(3,3)
end subroutine symredcart
end interface
interface
subroutine symrelrot(nsym,rprimd,rprimd_new,symrel,tolsym)
use defs_basis
implicit none
integer,intent(in) :: nsym
real(dp),intent(in) :: tolsym
real(dp),intent(in) :: rprimd(3,3)
real(dp),intent(in) :: rprimd_new(3,3)
integer,intent(inout) :: symrel(3,3,nsym)
end subroutine symrelrot
end interface
interface
subroutine symsgcube(msym,nsym,shubnikov,spgaxor,spgorig,spgroup,&
& spgroupma,symafm,symrel,tnons)
use defs_basis
implicit none
integer,intent(in) :: msym
integer,intent(inout) :: nsym
integer,intent(in) :: shubnikov
integer,intent(in) :: spgaxor
integer,intent(in) :: spgorig
integer,intent(in) :: spgroup
integer,intent(in) :: spgroupma
integer,intent(inout) :: symafm(msym)
integer,intent(inout) :: symrel(3,3,msym)
real(dp),intent(out) :: tnons(3,msym)
end subroutine symsgcube
end interface
interface
subroutine symsghexa(brvltt,msym,nsym,shubnikov,spgaxor,spgorig,spgroup,&
& spgroupma,symafm,symrel,tnons)
use defs_basis
implicit none
integer,intent(inout) :: brvltt
integer,intent(in) :: msym
integer,intent(in) :: nsym
integer,intent(in) :: shubnikov
integer,intent(in) :: spgaxor
integer,intent(in) :: spgorig
integer,intent(in) :: spgroup
integer,intent(in) :: spgroupma
integer,intent(inout) :: symafm(msym)
integer,intent(inout) :: symrel(3,3,msym)
real(dp),intent(inout) :: tnons(3,msym)
end subroutine symsghexa
end interface
interface
subroutine symsgmono(brvltt,msym,nsym,shubnikov,spgaxor,spgorig,spgroup,&
& spgroupma,symafm,symrel,tnons)
use defs_basis
implicit none
integer,intent(inout) :: brvltt
integer,intent(in) :: msym
integer,intent(in) :: nsym
integer,intent(in) :: shubnikov
integer,intent(in) :: spgaxor
integer,intent(in) :: spgorig
integer,intent(in) :: spgroup
integer,intent(in) :: spgroupma
integer,intent(inout) :: symafm(msym)
integer,intent(inout) :: symrel(3,3,msym)
real(dp),intent(inout) :: tnons(3,msym)
end subroutine symsgmono
end interface
interface
subroutine symsgortho(msym,nsym,shubnikov,spgaxor,spgorig,spgroup,&
& spgroupma,symafm,symrel,tnons)
use defs_basis
implicit none
integer,intent(in) :: msym
integer,intent(in) :: nsym
integer,intent(in) :: shubnikov
integer,intent(in) :: spgaxor
integer,intent(in) :: spgorig
integer,intent(in) :: spgroup
integer,intent(in) :: spgroupma
integer,intent(inout) :: symafm(msym)
integer,intent(inout) :: symrel(3,3,msym)
real(dp),intent(inout) :: tnons(3,msym)
end subroutine symsgortho
end interface
interface
subroutine symsgtetra(msym,nsym,shubnikov,spgaxor,spgorig,spgroup,&
& spgroupma,symafm,symrel,tnons)
use defs_basis
implicit none
integer,intent(in) :: msym
integer,intent(in) :: nsym
integer,intent(in) :: shubnikov
integer,intent(in) :: spgaxor
integer,intent(in) :: spgorig
integer,intent(in) :: spgroup
integer,intent(in) :: spgroupma
integer,intent(inout) :: symafm(msym)
integer,intent(inout) :: symrel(3,3,msym)
real(dp),intent(inout) :: tnons(3,msym)
end subroutine symsgtetra
end interface
interface
subroutine symspgr(bravais,nsym,spgroup,symrel,tnons,tolsym)
use defs_basis
implicit none
integer,intent(in) :: nsym
integer,intent(out) :: spgroup
real(dp),intent(in) :: tolsym
integer,intent(in) :: bravais(11)
integer,intent(in) :: symrel(3,3,nsym)
real(dp),intent(inout) :: tnons(3,nsym)
end subroutine symspgr
end interface
interface
subroutine xcart2xred(natom,rprimd,xcart,xred)
use defs_basis
implicit none
integer,intent(in) :: natom
real(dp),intent(in) :: rprimd(3,3)
real(dp),intent(in) :: xcart(3,natom)
real(dp),intent(out) :: xred(3,natom)
end subroutine xcart2xred
end interface
interface
subroutine xred2xcart(natom,rprimd,xcart,xred)
use defs_basis
implicit none
integer,intent(in) :: natom
real(dp),intent(in) :: rprimd(3,3)
real(dp),intent(out) :: xcart(3,natom)
real(dp),intent(in) :: xred(3,natom)
end subroutine xred2xcart
end interface
end module interfaces_41_geometry
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_ab7_symmetry.F90 0000664 0000000 0000000 00000103271 13701103005 0021621 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/m_ab7_symmetry
!! NAME
!! m_ab7_symmetry
!!
!! FUNCTION
!!
!! COPYRIGHT
!! Copyright (C) 2008-2016 ABINIT group (DC)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
module m_ab7_symmetry
use defs_basis
use m_profiling_abi
implicit none
private
integer, parameter, public :: AB7_MAX_SYMMETRIES = 384
type, public :: symmetry_type
! The input characteristics
real(dp) :: tolsym
real(dp) :: rprimd(3,3), gprimd(3,3), rmet(3,3)
integer :: nAtoms
integer, pointer :: typeAt(:)
real(dp), pointer :: xRed(:,:)
logical :: withField
real(dp) :: field(3)
logical :: withJellium
integer :: withSpin
real(dp), pointer :: spinAt(:,:)
logical :: withSpinOrbit
integer :: vacuum(3)
! The output characteristics
! The bravais parameters
integer :: nBravSym
integer :: bravais(11), bravSym(3, 3, AB7_MAX_SYMMETRIES)
! The symmetry matrices
logical :: auto
integer :: nSym
integer, pointer :: sym(:,:,:)
real(dp), pointer :: transNon(:,:)
integer, pointer :: symAfm(:)
! Some additional information
integer :: multiplicity
real(dp) :: genAfm(3)
integer :: spaceGroup, pointGroupMagn
integer, pointer :: indexingAtoms(:,:,:)
end type symmetry_type
! We store here a list of symmetry objects to be able to
! call several symmetry operations on different objects.
! The simplest portable way to do it, is to create
! a list of Fortran structure and to use the list index
! as an identifier that can be given to the other languages.
type, private :: symmetry_list
integer :: id
type(symmetry_list), pointer :: next
type(symmetry_type) :: data
end type symmetry_list
type(symmetry_list), pointer :: my_symmetries
integer :: n_symmetries = 0
logical, private, parameter :: AB_DBG = .false.
public :: symmetry_new
public :: symmetry_free
public :: symmetry_set_tolerance
public :: symmetry_set_lattice
public :: symmetry_set_structure
public :: symmetry_set_collinear_spin
public :: symmetry_set_spin
public :: symmetry_set_spin_orbit
public :: symmetry_set_field
public :: symmetry_set_jellium
public :: symmetry_set_periodicity
public :: symmetry_set_n_sym
public :: symmetry_get_from_id
public :: symmetry_get_n_atoms
public :: symmetry_get_n_sym
public :: symmetry_get_multiplicity
public :: symmetry_get_bravais
public :: symmetry_get_matrices
public :: symmetry_get_matrices_p
public :: symmetry_get_group
public :: symmetry_get_equivalent_atom
public :: symmetry_get_type
contains
subroutine new_item(token)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'new_item'
!End of the abilint section
type(symmetry_list), pointer :: token
! We allocate a new list token and prepend it.
if (AB_DBG) write(std_err,*) "AB symmetry: create a new token."
! Init case, very first call.
if (n_symmetries == 0) then
nullify(my_symmetries)
end if
! Normal treatment.
n_symmetries = n_symmetries + 1
ABI_DATATYPE_ALLOCATE(token,)
token%id = n_symmetries
call new_symmetry(token%data)
token%next => my_symmetries
my_symmetries => token
if (AB_DBG) write(std_err,*) "AB symmetry: creation OK with id ", token%id
end subroutine new_item
subroutine free_item(token)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'free_item'
!End of the abilint section
type(symmetry_list), pointer :: token
type(symmetry_list), pointer :: tmp
if (.not. associated(token)) then
return
end if
call free_symmetry(token%data)
if (AB_DBG) write(std_err,*) "AB symmetry: free request on token ", token%id
! We remove token from the list.
if (my_symmetries%id == token%id) then
my_symmetries => token%next
else
tmp => my_symmetries
do
if (.not.associated(tmp)) then
return
end if
if (associated(tmp%next) .and. tmp%next%id == token%id) then
exit
end if
tmp => tmp%next
end do
tmp%next => token%next
end if
ABI_DATATYPE_DEALLOCATE(token)
if (AB_DBG) write(std_err,*) "AB symmetry: free done"
end subroutine free_item
subroutine get_item(token, id)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_item'
!End of the abilint section
type(symmetry_list), pointer :: token
integer, intent(in) :: id
type(symmetry_list), pointer :: tmp
if (AB_DBG) write(std_err,*) "AB symmetry: request list element ", id
nullify(token)
tmp => my_symmetries
do
if (.not. associated(tmp)) then
exit
end if
if (tmp%id == id) then
token => tmp
return
end if
tmp => tmp%next
end do
end subroutine get_item
subroutine symmetry_get_from_id(sym, id, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_from_id'
!End of the abilint section
type(symmetry_type), pointer :: sym
integer, intent(in) :: id
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
errno = AB7_NO_ERROR
call get_item(token, id)
if (associated(token)) then
sym => token%data
if (sym%nSym <= 0) then
! We do the computation of the matrix part.
call compute_matrices(sym, errno)
end if
else
errno = AB7_ERROR_OBJ
nullify(sym)
end if
end subroutine symmetry_get_from_id
subroutine new_symmetry(sym)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'new_symmetry'
!End of the abilint section
type(symmetry_type), intent(out) :: sym
if (AB_DBG) write(std_err,*) "AB symmetry: create a new symmetry object."
nullify(sym%xRed)
nullify(sym%spinAt)
nullify(sym%typeAt)
sym%tolsym = tol8
sym%auto = .true.
sym%nSym = 0
nullify(sym%sym)
nullify(sym%symAfm)
nullify(sym%transNon)
sym%nBravSym = -1
sym%withField = .false.
sym%withJellium = .false.
sym%withSpin = 1
sym%withSpinOrbit = .false.
sym%multiplicity = -1
nullify(sym%indexingAtoms)
sym%vacuum = 0
end subroutine new_symmetry
subroutine free_symmetry(sym)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'free_symmetry'
!End of the abilint section
type(symmetry_type), intent(inout) :: sym
if (AB_DBG) write(std_err,*) "AB symmetry: free a symmetry."
if (associated(sym%xRed)) then
ABI_DEALLOCATE(sym%xRed)
end if
if (associated(sym%spinAt)) then
ABI_DEALLOCATE(sym%spinAt)
end if
if (associated(sym%typeAt)) then
ABI_DEALLOCATE(sym%typeAt)
end if
if (associated(sym%indexingAtoms)) then
ABI_DEALLOCATE(sym%indexingAtoms)
end if
if (associated(sym%sym)) then
ABI_DEALLOCATE(sym%sym)
end if
if (associated(sym%symAfm)) then
ABI_DEALLOCATE(sym%symAfm)
end if
if (associated(sym%transNon)) then
ABI_DEALLOCATE(sym%transNon)
end if
end subroutine free_symmetry
subroutine symmetry_new(id)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_new'
!End of the abilint section
integer, intent(out) :: id
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call new symmetry."
call new_item(token)
id = token%id
end subroutine symmetry_new
subroutine symmetry_free(id)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_free'
!End of the abilint section
integer, intent(in) :: id
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call free symmetry."
call get_item(token, id)
if (associated(token)) then
call free_item(token)
end if
end subroutine symmetry_free
subroutine symmetry_set_tolerance(id, tolsym, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_tolerance'
!End of the abilint section
integer, intent(in) :: id
real(dp), intent(in) :: tolsym
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call set tolerance."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
token%data%tolsym = tolsym
! We unset all the computed symmetries
token%data%nBravSym = -1
if (token%data%auto) then
token%data%nSym = 0
end if
end subroutine symmetry_set_tolerance
subroutine symmetry_set_lattice(id, rprimd, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_lattice'
use interfaces_41_geometry
!End of the abilint section
integer, intent(in) :: id
real(dp), intent(in) :: rprimd(3,3)
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
real(dp) :: ucvol
real(dp) :: gmet(3,3)
if (AB_DBG) write(std_err,*) "AB symmetry: call set lattice."
if (AB_DBG) write(std_err, "(A,3F12.6,A)") " (", rprimd(:,1), ")"
if (AB_DBG) write(std_err, "(A,3F12.6,A)") " (", rprimd(:,2), ")"
if (AB_DBG) write(std_err, "(A,3F12.6,A)") " (", rprimd(:,3), ")"
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
token%data%rprimd = rprimd
call metric(gmet, token%data%gprimd, -1, token%data%rmet, rprimd, ucvol)
! We unset all the computed symmetries
token%data%nBravSym = -1
if (token%data%auto) then
token%data%nSym = 0
end if
end subroutine symmetry_set_lattice
subroutine symmetry_set_structure(id, nAtoms, typeAt, xRed, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_structure'
!End of the abilint section
integer, intent(in) :: id
integer, intent(in) :: nAtoms
integer, intent(in) :: typeAt(nAtoms)
real(dp), intent(in) :: xRed(3,nAtoms)
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
integer :: i
if (AB_DBG) write(std_err,*) "AB symmetry: call set structure."
if (AB_DBG) write(std_err, "(A,I3,A)") " ", nAtoms, " atoms"
if (AB_DBG) then
do i = 1, nAtoms, 1
if (AB_DBG) write(std_err,"(A,3F12.6,I3)") " ", xRed(:, i), typeAt(i)
end do
end if
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
token%data%nAtoms = nAtoms
ABI_ALLOCATE(token%data%typeAt,(nAtoms))
token%data%typeAt = typeAt
ABI_ALLOCATE(token%data%xRed,(3, nAtoms))
token%data%xRed = xRed
! We unset only the symmetries
if (token%data%auto) then
token%data%nSym = 0
end if
if (associated(token%data%indexingAtoms)) then
ABI_DEALLOCATE(token%data%indexingAtoms)
end if
end subroutine symmetry_set_structure
subroutine symmetry_set_spin(id, nAtoms, spinAt, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_spin'
!End of the abilint section
integer, intent(in) :: id
integer, intent(in) :: nAtoms
real(dp), intent(in) :: spinAt(3,nAtoms)
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
integer :: i
if (AB_DBG) write(std_err,*) "AB symmetry: call set spin."
if (AB_DBG) then
do i = 1, nAtoms, 1
if (AB_DBG) write(std_err,"(A,3F12.6)") " ", spinAt(:, i)
end do
end if
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (token%data%nAtoms /= nAtoms) then
errno = AB7_ERROR_ARG
return
end if
token%data%withSpin = 4
ABI_ALLOCATE(token%data%spinAt,(3, nAtoms))
token%data%spinAt = spinAt
! We unset only the symmetries
if (token%data%auto) then
token%data%nSym = 0
end if
end subroutine symmetry_set_spin
subroutine symmetry_set_collinear_spin(id, nAtoms, spinAt, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_collinear_spin'
!End of the abilint section
integer, intent(in) :: id
integer, intent(in) :: nAtoms
integer, intent(in) :: spinAt(nAtoms)
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
integer :: i
if (AB_DBG) write(std_err,*) "AB symmetry: call set collinear spin."
if (AB_DBG) then
do i = 1, nAtoms, 1
if (AB_DBG) write(std_err,"(A,I3)") " ", spinAt(i)
end do
end if
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (token%data%nAtoms /= nAtoms) then
errno = AB7_ERROR_ARG
return
end if
token%data%withSpin = 2
ABI_ALLOCATE(token%data%spinAt,(3,nAtoms))
token%data%spinAt = 0._dp
token%data%spinAt(3, :) = real(spinAt)
! We unset only the symmetries
if (token%data%auto) then
token%data%nSym = 0
end if
end subroutine symmetry_set_collinear_spin
subroutine symmetry_set_spin_orbit(id, withSpinOrbit, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_spin_orbit'
!End of the abilint section
integer, intent(in) :: id
logical, intent(in) :: withSpinOrbit
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call set spin orbit."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
token%data%withSpinOrbit = withSpinOrbit
! We unset only the symmetries
if (token%data%auto) then
token%data%nSym = 0
end if
end subroutine symmetry_set_spin_orbit
subroutine symmetry_set_field(id, field, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_field'
!End of the abilint section
integer, intent(in) :: id
real(dp), intent(in) :: field(3)
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call set field."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
token%data%withField = .true.
token%data%field = field
! We unset all the computed symmetries
token%data%nBravSym = -1
if (token%data%auto) then
token%data%nSym = 0
end if
end subroutine symmetry_set_field
subroutine symmetry_set_jellium(id, jellium, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_jellium'
!End of the abilint section
integer, intent(in) :: id
logical, intent(in) :: jellium
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call set jellium."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
token%data%withJellium = jellium
! We unset only the symmetries
if (token%data%auto) then
token%data%nSym = 0
end if
end subroutine symmetry_set_jellium
subroutine symmetry_set_periodicity(id, periodic, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_periodicity'
!End of the abilint section
integer, intent(in) :: id
logical, intent(in) :: periodic(3)
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call set periodicity."
if (AB_DBG) write(std_err, "(A,3L1,A)") " (", periodic, ")"
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
token%data%vacuum = 0
if (.not. periodic(1)) token%data%vacuum(1) = 1
if (.not. periodic(2)) token%data%vacuum(2) = 1
if (.not. periodic(3)) token%data%vacuum(3) = 1
end subroutine symmetry_set_periodicity
subroutine symmetry_get_n_atoms(id, nAtoms, errno)
!scalars
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_n_atoms'
!End of the abilint section
integer, intent(in) :: id
integer, intent(out) :: errno
integer, intent(out) :: nAtoms
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call get nAtoms."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
nAtoms = token%data%nAtoms
end subroutine symmetry_get_n_atoms
subroutine compute_bravais(sym)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'compute_bravais'
use interfaces_41_geometry
!End of the abilint section
type(symmetry_type), intent(inout) :: sym
integer :: berryopt
! We do the computation
if (sym%withField) then
berryopt = 4
else
berryopt = 0
end if
if (AB_DBG) write(std_err,*) "AB symmetry: call ABINIT symlatt."
call symlatt(sym%bravais, AB7_MAX_SYMMETRIES, &
& sym%nBravSym, sym%bravSym, sym%rprimd, sym%tolsym)
if (AB_DBG) write(std_err,*) "AB symmetry: call ABINIT OK."
if (AB_DBG) write(std_err, "(A,I3)") " nSymBrav :", sym%nBravSym
if (AB_DBG) write(std_err, "(A,I3)") " holohedry:", sym%bravais(1)
if (AB_DBG) write(std_err, "(A,I3)") " center :", sym%bravais(2)
end subroutine compute_bravais
subroutine symmetry_get_bravais(id, bravais, holohedry, center, &
& nBravSym, bravSym, errno)
!scalars
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_bravais'
!End of the abilint section
integer, intent(in) :: id
integer, intent(out) :: errno
integer, intent(out) :: nBravSym, holohedry, center
!arrays
integer, intent(out) :: bravais(3,3), bravSym(3, 3, AB7_MAX_SYMMETRIES)
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call get bravais."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (token%data%nBravSym < 0) then
! We do the computation
call compute_bravais(token%data)
end if
holohedry = token%data%bravais(1)
center = token%data%bravais(2)
bravais = reshape(token%data%bravais(3:11), (/ 3,3 /))
nBravSym = token%data%nBravSym
bravSym(:, :, 1:nBravSym) = token%data%bravSym(:, :, 1:nBravSym)
end subroutine symmetry_get_bravais
subroutine compute_matrices(sym, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'compute_matrices'
use interfaces_41_geometry
!End of the abilint section
type(symmetry_type), intent(inout) :: sym
integer, intent(out) :: errno
integer :: berryopt, jellslab, noncol
integer :: use_inversion
real(dp), pointer :: spinAt_(:,:)
integer :: sym_(3, 3, AB7_MAX_SYMMETRIES)
real(dp) :: transNon_(3, AB7_MAX_SYMMETRIES)
integer :: symAfm_(AB7_MAX_SYMMETRIES)
errno = AB7_NO_ERROR
if (sym%nBravSym < 0) then
! We do the computation of the Bravais part.
call compute_bravais(sym)
end if
if (sym%withField) then
berryopt = 4
else
berryopt = 0
end if
if (sym%withJellium) then
jellslab = 1
else
jellslab = 0
end if
if (sym%withSpin == 4) then
noncol = 1
spinAt_ => sym%spinAt
else if (sym%withSpin == 2) then
noncol = 0
spinAt_ => sym%spinAt
else
noncol = 0
ABI_ALLOCATE(spinAt_,(3, sym%nAtoms))
spinAt_ = 0
end if
if (sym%withSpinOrbit) then
use_inversion = 0
else
use_inversion = 1
end if
if (sym%nsym == 0) then
if (AB_DBG) write(std_err,*) "AB symmetry: call ABINIT symfind."
call symfind(berryopt, sym%field, sym%gprimd, jellslab, AB7_MAX_SYMMETRIES, &
& sym%nAtoms, noncol, sym%nBravSym, sym%nSym, sym%bravSym, spinAt_, &
& symAfm_, sym_, transNon_, sym%tolsym, sym%typeAt, &
& use_inversion, sym%xRed)
if (AB_DBG) write(std_err,*) "AB symmetry: call ABINIT OK."
if (AB_DBG) write(std_err, "(A,I3)") " nSym:", sym%nSym
if (associated(sym%sym)) then
ABI_DEALLOCATE(sym%sym)
end if
if (associated(sym%symAfm)) then
ABI_DEALLOCATE(sym%symAfm)
end if
if (associated(sym%transNon)) then
ABI_DEALLOCATE(sym%transNon)
end if
ABI_ALLOCATE(sym%sym,(3, 3, sym%nSym))
sym%sym(:,:,:) = sym_(:,:, 1:sym%nSym)
ABI_ALLOCATE(sym%symAfm,(sym%nSym))
sym%symAfm(:) = symAfm_(1:sym%nSym)
ABI_ALLOCATE(sym%transNon,(3, sym%nSym))
sym%transNon(:,:) = transNon_(:, 1:sym%nSym)
else if (sym%nsym < 0) then
sym%nsym = -sym%nsym
sym_(:,:, 1:sym%nSym) = sym%sym(:,:,:)
transNon_(:, 1:sym%nSym) = sym%transNon(:,:)
symAfm_(1:sym%nSym) = sym%symAfm(:)
end if
if (sym%withSpin == 1) then
ABI_DEALLOCATE(spinAt_)
end if
if (AB_DBG) write(std_err,*) "AB symmetry: call ABINIT symanal."
call symanal(sym%bravais, 0, sym%genAfm, AB7_MAX_SYMMETRIES, sym%nSym, &
& sym%pointGroupMagn, sym%rprimd, sym%spaceGroup, symAfm_, &
& sym_, transNon_, sym%tolsym)
if (AB_DBG) write(std_err,*) "AB symmetry: call ABINIT OK."
sym%transNon(:,:) = transNon_(:, 1:sym%nSym)
if (sym%bravais(1) < 0) then
sym%multiplicity = 2
else
sym%multiplicity = 1
end if
if (AB_DBG) write(std_err, "(A,I3)") " multi:", sym%multiplicity
if (AB_DBG) write(std_err, "(A,I3)") " space:", sym%spaceGroup
end subroutine compute_matrices
subroutine symmetry_get_n_sym(id, nSym, errno)
!scalars
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_n_sym'
!End of the abilint section
integer, intent(in) :: id
integer, intent(out) :: errno
integer, intent(out) :: nSym
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call get nSym."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (token%data%nSym <= 0) then
! We do the computation of the matrix part.
call compute_matrices(token%data, errno)
end if
nSym = token%data%nSym
end subroutine symmetry_get_n_sym
subroutine symmetry_set_n_sym(id, nSym, sym, transNon, symAfm, errno)
!scalars
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_set_n_sym'
!End of the abilint section
integer, intent(in) :: id
integer, intent(in) :: nSym
integer, intent(in) :: sym(3, 3, nSym)
real(dp), intent(in) :: transNon(3, nSym)
integer, intent(in) :: symAfm(nSym)
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call get nSym."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (nSym <= 0) then
errno = AB7_ERROR_ARG
return
else
ABI_ALLOCATE(token%data%sym, (3, 3, nSym))
token%data%sym(:,:,:) = sym(:,:,:)
ABI_ALLOCATE(token%data%symAfm, (nSym))
token%data%symAfm(:) = symAfm(:)
ABI_ALLOCATE(token%data%transNon, (3, nSym))
token%data%transNon(:,:) = transNon(:,:)
token%data%auto = .false.
token%data%nsym = -nSym
end if
! We do the computation of the matrix part.
call compute_matrices(token%data, errno)
end subroutine symmetry_set_n_sym
subroutine symmetry_get_matrices(id, nSym, sym, transNon, symAfm, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_matrices'
!End of the abilint section
integer, intent(in) :: id
integer, intent(out) :: errno
integer, intent(out) :: nSym
integer, intent(out) :: sym(3, 3, AB7_MAX_SYMMETRIES)
integer, intent(out) :: symAfm(AB7_MAX_SYMMETRIES)
real(dp), intent(out) :: transNon(3, AB7_MAX_SYMMETRIES)
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call get matrices."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (token%data%nSym <= 0) then
! We do the computation of the matrix part.
call compute_matrices(token%data, errno)
end if
nSym = token%data%nSym
sym(:, :, 1:nSym) = token%data%sym(:, :,:)
symAfm(1:nSym) = token%data%symAfm(:)
transNon(:, 1:nSym) = token%data%transNon(:,:)
end subroutine symmetry_get_matrices
subroutine symmetry_get_matrices_p(id, nSym, sym, transNon, symAfm, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_matrices_p'
!End of the abilint section
integer, intent(in) :: id
integer, intent(out) :: errno
integer, intent(out) :: nSym
integer, pointer :: sym(:,:,:)
integer, pointer :: symAfm(:)
real(dp), pointer :: transNon(:,:)
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call get matrices as pointers."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (token%data%nSym <= 0) then
! We do the computation of the matrix part.
call compute_matrices(token%data, errno)
end if
nSym = token%data%nSym
sym => token%data%sym
symAfm => token%data%symAfm
transNon => token%data%transNon
end subroutine symmetry_get_matrices_p
subroutine symmetry_get_multiplicity(id, multiplicity, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_multiplicity'
!End of the abilint section
integer, intent(in) :: id
integer, intent(out) :: multiplicity, errno
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call get multiplicity."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (token%data%multiplicity < 0) then
! We do the computation of the matrix part.
call compute_matrices(token%data, errno)
end if
multiplicity = token%data%multiplicity
end subroutine symmetry_get_multiplicity
subroutine symmetry_get_group(id, spaceGroup, spaceGroupId, &
& pointGroupMagn, genAfm, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_group'
use interfaces_41_geometry
!End of the abilint section
integer, intent(in) :: id
integer, intent(out) :: errno
real(dp), intent(out) :: genAfm(3)
character(len=15), intent(out) :: spaceGroup
integer, intent(out) :: spaceGroupId, pointGroupMagn
type(symmetry_list), pointer :: token
integer :: sporder
character(len=1) :: brvLattice
character(len=15) :: ptintsb,ptschsb,schsb,spgrp
character(len=35) :: intsbl
if (AB_DBG) write(std_err,*) "AB symmetry: call get group."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (token%data%multiplicity < 0) then
! We do the computation of the matrix part.
call compute_matrices(token%data, errno)
end if
if (token%data%multiplicity /= 1) then
errno = AB7_ERROR_SYM_NOT_PRIMITIVE
return
end if
call spgdata(brvLattice,spgrp,intsbl,ptintsb,ptschsb,&
& schsb,1,token%data%spaceGroup,sporder,1)
write(spaceGroup, "(3A)") brvLattice, " ", trim(spgrp(1:13))
pointGroupMagn = token%data%pointGroupMagn
spaceGroupId = token%data%spaceGroup
genAfm = token%data%genAfm
end subroutine symmetry_get_group
subroutine compute_equivalent_atoms(sym)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'compute_equivalent_atoms'
use interfaces_32_util
use interfaces_41_geometry
!End of the abilint section
type(symmetry_type), intent(inout) :: sym
integer, allocatable :: symrec(:,:,:)
integer :: isym
if (.not. associated(sym%indexingAtoms)) then
ABI_ALLOCATE(sym%indexingAtoms,(4, sym%nSym, sym%nAtoms))
end if
!Get the symmetry matrices in terms of reciprocal basis
ABI_ALLOCATE(symrec,(3, 3, sym%nSym))
do isym = 1, sym%nSym, 1
call mati3inv(sym%sym(:,:,isym), symrec(:,:,isym))
end do
!Obtain a list of rotated atom labels:
call symatm(sym%indexingAtoms, sym%nAtoms, sym%nSym, symrec, &
& sym%transNon, sym%tolsym, sym%typeAt, sym%xRed)
ABI_DEALLOCATE(symrec)
end subroutine compute_equivalent_atoms
subroutine symmetry_get_equivalent_atom(id, equiv, iAtom, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_equivalent_atom'
!End of the abilint section
integer, intent(in) :: id
integer, intent(in) :: iAtom
integer, intent(out) :: equiv(4, AB7_MAX_SYMMETRIES)
integer, intent(out) :: errno
type(symmetry_list), pointer :: token
if (AB_DBG) write(std_err,*) "AB symmetry: call get equivalent."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
if (iAtom < 1 .or. iAtom > token%data%nAtoms) then
errno = AB7_ERROR_ARG
return
end if
if (.not. associated(token%data%indexingAtoms)) then
! We do the computation of the matrix part.
call compute_equivalent_atoms(token%data)
end if
equiv(:, 1:token%data%nSym) = token%data%indexingAtoms(:,:,iAtom)
end subroutine symmetry_get_equivalent_atom
subroutine symmetry_get_type(id, iSym, label, type, errno)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symmetry_get_type'
use interfaces_32_util
use interfaces_41_geometry
!End of the abilint section
integer, intent(in) :: id, iSym
character(len = 128), intent(out) :: label
integer, intent(out) :: errno, type
integer :: det
type(symmetry_list), pointer :: token
type(symmetry_type), pointer :: sym
if (AB_DBG) write(std_err,*) "AB symmetry: call get type."
errno = AB7_NO_ERROR
call get_item(token, id)
if (.not. associated(token)) then
errno = AB7_ERROR_OBJ
return
end if
sym => token%data
if (iSym < 1 .or. iSym > sym%nSym) then
errno = AB7_ERROR_ARG
return
end if
if (sym%multiplicity < 0) then
! We do the computation of the matrix part.
call compute_matrices(sym, errno)
end if
! Calculate determinant.
call mati3det(sym%sym(:,:,iSym),det)
call symcharac(sym%bravais(2), det, sym%bravais(1), iSym, label, &
sym%sym(:,:,iSym), sym%transNon(:, iSym), type)
end subroutine symmetry_get_type
end module m_ab7_symmetry
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_build_info.F90 0000664 0000000 0000000 00000016153 13701103005 0021313 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/m_build_info
!! NAME
!! m_build_info
!!
!! FUNCTION
!! This module contains information about this particular version of ABINIT
!! and its build parameters (useful for debugging).
!!
!! COPYRIGHT
!! Copyright (C) 2005-2016 ABINIT group (Yann Pouillon, Matteo Giantomassi)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
module m_build_info
implicit none
! Try to prevent problems with the length of the argument
! (should not exceed the line length of 132 character).
! So, always start the string to be replaced at the beginning of a line.
! Parameters set-up by Autoconf
character(len=8),parameter :: abinit_version = &
& "@VERSION@"
character(len=*),parameter :: build_target = &
& "@ABINIT_TARGET@"
! More info on current version
character(len=*),parameter :: version_major = &
& "@ABINIT_VERSION_MAJOR@"
character(len=*),parameter :: version_minor = &
& "@ABINIT_VERSION_MINOR@"
character(len=*),parameter :: version_micro = &
& "@ABINIT_VERSION_MICRO@"
character(len=*),parameter :: version_build = &
& "@ABINIT_VERSION_BUILD@"
! Info on compilers. Try to prevent problems with the length of the argument
! (should not exceed the line length of 132 character).
character(len=*),parameter :: cc_info = &
& "@abi_cc_vendor@@abi_cc_version@"
character(len=*),parameter :: cxx_info = &
& "@abi_cxx_vendor@@abi_cxx_version@"
character(len=*),parameter :: fc_info = &
& "@abi_fc_vendor@@abi_fc_version@"
character(len=*),parameter :: cc_flags = &
& "@CFLAGS@"
character(len=*),parameter :: cxx_flags = &
& "@CXXFLAGS@"
character(len=*),parameter :: fc_flags = &
& "@FCFLAGS@"
character(len=*),parameter :: fc_ldflags = &
& "@FC_LDFLAGS@"
! Info on optimizations
character(len=*),parameter :: enable_debug = &
& "@enable_debug@"
character(len=*),parameter :: enable_optim = &
& "@enable_optim@"
character(len=*),parameter :: cpu_info = &
& "@abi_cpu_vendor@_@abi_cpu_model@"
! Info on MPI
character(len=*),parameter :: enable_mpi = &
& "@enable_mpi@"
character(len=*),parameter :: enable_mpi_io = &
& "@enable_mpi_io@"
! Info on openMP
character(len=*),parameter :: enable_openmp = &
& "@enable_openmp@"
! Info on GPU
character(len=*),parameter :: enable_gpu = &
& "@enable_gpu@"
! Info on connectors / fallbacks
character(len=*),parameter :: enable_connectors = &
& "@enable_connectors@"
character(len=*),parameter :: enable_fallbacks = &
& "@enable_fallbacks@"
character(len=*),parameter :: dft_flavor = &
& "@lib_dft_flavor@"
character(len=*),parameter :: fft_flavor = &
& "@lib_fft_flavor@"
character(len=*),parameter :: linalg_flavor = &
& "@lib_linalg_flavor@"
character(len=*),parameter :: math_flavor = &
& "@lib_math_flavor@"
character(len=*),parameter :: timer_flavor = &
& "@lib_timer_flavor@"
character(len=*),parameter :: trio_flavor = &
& "@lib_trio_flavor@"
! Info on experimental features
character(len=*),parameter :: enable_bindings = &
& "@enable_bindings@"
character(len=*),parameter :: enable_exports = &
& "@enable_exports@"
character(len=*),parameter :: enable_gw_dpc = &
& "@enable_gw_dpc@"
#if defined HAVE_BZR_BRANCH
! Info on Bazaar branch (if applies)
character(len=*),parameter :: bzr_branch = &
& "@bzr_branch@"
character(len=*),parameter :: bzr_revno = &
& "@bzr_revno@"
character(len=*),parameter :: bzr_clean = &
& "@bzr_clean@"
#endif
contains !===========================================================
!!***
!!****f* ABINIT/m_build_info/dump_config
!! NAME
!! dump_config
!!
!! FUNCTION
!! Reports a printout of the information stored in m_build_info,
!! useful for error messages and debugging.
!!
!! INPUTS
!! my_unit= Fortran unit number
!!
!! OUTPUT
!! Only printing
!!
!! PARENTS
!! Will be filled automatically by the parent script
!!
!! CHILDREN
!! Will be filled automatically by the parent script
!!
!! SOURCE
subroutine dump_config(my_unit)
implicit none
!Arguments ------------------------------------
integer,intent(in) :: my_unit
!Local variables-------------------------------
! *********************************************************************
! TODO: things that might be added through preprocessing options, e.g.
! date and time of compilation
write(my_unit,*)
write(my_unit,'(1x,a)') repeat('+',78)
write(my_unit,*)
write(my_unit,'(a)' )' === Build Information === '
write(my_unit,'(2a)')' Version : ',trim(abinit_version)
write(my_unit,'(2a)')' Build target : ',trim(build_target)
write(my_unit,'(2a)')' Build date : ',trim(version_build)
write(my_unit,*)
write(my_unit,'(a)' )' === Compiler Suite === '
write(my_unit,'(2a)')' C compiler : ',trim(cc_info)
write(my_unit,'(2a)')' C++ compiler : ',trim(cxx_info)
write(my_unit,'(2a)')' Fortran compiler : ',trim(fc_info)
write(my_unit,'(2a)')' CFLAGS : ',trim(cc_flags)
write(my_unit,'(2a)')' CXXFLAGS : ',trim(cxx_flags)
write(my_unit,'(2a)')' FCFLAGS : ',trim(fc_flags)
write(my_unit,'(2a)')' FC_LDFLAGS : ',trim(fc_ldflags)
write(my_unit,*)
write(my_unit,'(a) ')' === Optimizations === '
write(my_unit,'(2a)')' Debug level : ',trim(enable_debug)
write(my_unit,'(2a)')' Optimization level : ',trim(enable_optim)
write(my_unit,'(2a)')' Architecture : ',trim(cpu_info)
write(my_unit,*)
write(my_unit,'(a) ')' === Multicore === '
write(my_unit,'(2a)')' Parallel build : ',trim(enable_mpi)
write(my_unit,'(2a)')' Parallel I/O : ',trim(enable_mpi_io)
write(my_unit,'(2a)')' openMP support : ',trim(enable_openmp)
write(my_unit,'(2a)')' GPU support : ',trim(enable_gpu)
write(my_unit,*)
write(my_unit,'(a) ')' === Connectors / Fallbacks === '
write(my_unit,'(2a)')' Connectors on : ',trim(enable_connectors)
write(my_unit,'(2a)')' Fallbacks on : ',trim(enable_fallbacks)
write(my_unit,'(2a)')' DFT flavor : ',trim(dft_flavor)
write(my_unit,'(2a)')' FFT flavor : ',trim(fft_flavor)
write(my_unit,'(2a)')' LINALG flavor : ',trim(linalg_flavor)
write(my_unit,'(2a)')' MATH flavor : ',trim(math_flavor)
write(my_unit,'(2a)')' TIMER flavor : ',trim(timer_flavor)
write(my_unit,'(2a)')' TRIO flavor : ',trim(trio_flavor)
write(my_unit,*)
write(my_unit,'(a)' )' === Experimental features === '
write(my_unit,'(2a)')' Bindings : ',trim(enable_bindings)
write(my_unit,'(2a)')' Exports : ',trim(enable_exports)
write(my_unit,'(2a)')' GW double-precision : ',trim(enable_gw_dpc)
write(my_unit,*)
#if defined HAVE_BZR_BRANCH
write(my_unit,'(a)' )' === Bazaar branch information === '
write(my_unit,'(2a)')' Branch ID : ',trim(bzr_branch)
write(my_unit,'(2a)')' Revision : ',trim(bzr_revno)
write(my_unit,'(2a)')' Committed : ',trim(bzr_clean)
write(my_unit,*)
#endif
write(my_unit,'(1x,a)') repeat('+',78)
write(my_unit,*)
end subroutine dump_config
!!***
end module m_build_info
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_cppopts_dumper.F90 0000664 0000000 0000000 00000120130 13701103005 0022234 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/m_cppopts_dumper
!! NAME
!! m_cppopts_dumper
!!
!! FUNCTION
!! Displays preprocessing options activated at compile-time.
!!
!! COPYRIGHT
!! Copyright (C) 2010-2016 ABINIT group (Yann Pouillon)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt.
!!
!! NOTES
!! This file was generated by make-cppopts-dumper,
!! on 2016/07/21 07:23:54 +0000.
!! Any modification will be lost.
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
module m_cppopts_dumper
implicit none
public :: dump_cpp_options
contains
!!***
!!****f* ABINIT/m_cppopts_dumper/dump_cpp_options
!! NAME
!! dump_cpp_options
!!
!! FUNCTION
!! Reports a printout of the CPP options used at compile-time,
!! useful for error messages and debugging.
!!
!! INPUTS
!! my_unit= Fortran unit number (optional, default is std_out)
!!
!! OUTPUT
!! Only printing.
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine dump_cpp_options(my_unit)
use defs_basis
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'dump_cpp_options'
!End of the abilint section
implicit none
!Arguments -------------------------------------
integer,intent(in) :: my_unit
!Local variables -------------------------------
character(len=26) :: tmp
character(len=80) :: msg
integer :: msg_index
! **********************************************************************
write(my_unit,"(a,1x,a)") ch10,repeat("+",78)
write(my_unit,"(1x,a,a)") "CPP options activated during the build:",ch10
msg_index = 0
msg = ""
#if defined CC_COMPAQ
write(tmp,"(1x,a25)") "CC_COMPAQ"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CC_GNU
write(tmp,"(1x,a25)") "CC_GNU"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CC_IBM
write(tmp,"(1x,a25)") "CC_IBM"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CC_INTEL
write(tmp,"(1x,a25)") "CC_INTEL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CC_OPEN64
write(tmp,"(1x,a25)") "CC_OPEN64"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CC_PATHSCALE
write(tmp,"(1x,a25)") "CC_PATHSCALE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CC_PGI
write(tmp,"(1x,a25)") "CC_PGI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CC_SUN
write(tmp,"(1x,a25)") "CC_SUN"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CXX_COMPAQ
write(tmp,"(1x,a25)") "CXX_COMPAQ"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CXX_GNU
write(tmp,"(1x,a25)") "CXX_GNU"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CXX_IBM
write(tmp,"(1x,a25)") "CXX_IBM"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CXX_INTEL
write(tmp,"(1x,a25)") "CXX_INTEL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CXX_OPEN64
write(tmp,"(1x,a25)") "CXX_OPEN64"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CXX_PATHSCALE
write(tmp,"(1x,a25)") "CXX_PATHSCALE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CXX_PGI
write(tmp,"(1x,a25)") "CXX_PGI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined CXX_SUN
write(tmp,"(1x,a25)") "CXX_SUN"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined DEBUG_CONTRACT
write(tmp,"(1x,a25)") "DEB*G_CONTRACT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined DEBUG_MODE
write(tmp,"(1x,a25)") "DEB*G_MODE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined DEBUG_VERBOSE
write(tmp,"(1x,a25)") "DEB*G_VERBOSE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_ABSOFT
write(tmp,"(1x,a25)") "FC_ABSOFT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_COMPAQ
write(tmp,"(1x,a25)") "FC_COMPAQ"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_FUJITSU
write(tmp,"(1x,a25)") "FC_FUJITSU"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_G95
write(tmp,"(1x,a25)") "FC_G95"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_GNU
write(tmp,"(1x,a25)") "FC_GNU"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_HITACHI
write(tmp,"(1x,a25)") "FC_HITACHI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_IBM
write(tmp,"(1x,a25)") "FC_IBM"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_INTEL
write(tmp,"(1x,a25)") "FC_INTEL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_MIPSPRO
write(tmp,"(1x,a25)") "FC_MIPSPRO"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_NAG
write(tmp,"(1x,a25)") "FC_NAG"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_OPEN64
write(tmp,"(1x,a25)") "FC_OPEN64"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_PATHSCALE
write(tmp,"(1x,a25)") "FC_PATHSCALE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_PGI
write(tmp,"(1x,a25)") "FC_PGI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined FC_SUN
write(tmp,"(1x,a25)") "FC_SUN"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_ALGO
write(tmp,"(1x,a25)") "HAVE_ALGO"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_ALGO_LEVMAR
write(tmp,"(1x,a25)") "HAVE_ALGO_LEVMAR"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_ALGO_MPI
write(tmp,"(1x,a25)") "HAVE_ALGO_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_ALGO_SERIAL
write(tmp,"(1x,a25)") "HAVE_ALGO_SERIAL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_AVX_SAFE_MODE
write(tmp,"(1x,a25)") "HAVE_AVX_SAFE_MODE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_BSE_UNPACKED
write(tmp,"(1x,a25)") "HAVE_BSE_UNPACKED"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_BZR_BRANCH
write(tmp,"(1x,a25)") "HAVE_BZR_BRANCH"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_CCLOCK
write(tmp,"(1x,a25)") "HAVE_CCLOCK"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_DFT_ATOMPAW
write(tmp,"(1x,a25)") "HAVE_DFT_ATOMPAW"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_DFT_BIGDFT
write(tmp,"(1x,a25)") "HAVE_DFT_BIGDFT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_DFT_LIBXC
write(tmp,"(1x,a25)") "HAVE_DFT_LIBXC"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_DFT_WANNIER90
write(tmp,"(1x,a25)") "HAVE_DFT_WANNIER90"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_DFT_WANNIER90_V1
write(tmp,"(1x,a25)") "HAVE_DFT_WANNIER90_V1"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_ALLOCATABLE_DTARRAYS
write(tmp,"(1x,a25)") "HAVE_FC_ALLOCATABLE_DT..."
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_ASYNC
write(tmp,"(1x,a25)") "HAVE_FC_ASYNC"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_BACKTRACE
write(tmp,"(1x,a25)") "HAVE_FC_BACKTRACE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_COMMAND_ARGUMENT
write(tmp,"(1x,a25)") "HAVE_FC_COMMAND_ARGUMENT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_COMMAND_LINE
write(tmp,"(1x,a25)") "HAVE_FC_COMMAND_LINE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_CONTIGUOUS
write(tmp,"(1x,a25)") "HAVE_FC_CONTIGUOUS"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_CPUTIME
write(tmp,"(1x,a25)") "HAVE_FC_CPUTIME"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_ETIME
write(tmp,"(1x,a25)") "HAVE_FC_ETIME"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_EXIT
write(tmp,"(1x,a25)") "HAVE_FC_EXIT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_FLUSH
write(tmp,"(1x,a25)") "HAVE_FC_FLUSH"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_FLUSH_
write(tmp,"(1x,a25)") "HAVE_FC_FLUSH_"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_GAMMA
write(tmp,"(1x,a25)") "HAVE_FC_GAMMA"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_GETENV
write(tmp,"(1x,a25)") "HAVE_FC_GETENV"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_GETPID
write(tmp,"(1x,a25)") "HAVE_FC_GETPID"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_IEEE_EXCEPTIONS
write(tmp,"(1x,a25)") "HAVE_FC_IEEE_EXCEPTIONS"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_INT_QUAD
write(tmp,"(1x,a25)") "HAVE_FC_INT_QUAD"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_IOMSG
write(tmp,"(1x,a25)") "HAVE_FC_IOMSG"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_ISO_C_BINDING
write(tmp,"(1x,a25)") "HAVE_FC_ISO_C_BINDING"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_ISO_FORTRAN_2008
write(tmp,"(1x,a25)") "HAVE_FC_ISO_FORTRAN_2008"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_LONG_LINES
write(tmp,"(1x,a25)") "HAVE_FC_LONG_LINES"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_MACRO_NEWLINE
write(tmp,"(1x,a25)") "HAVE_FC_MACRO_NEWLINE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_MOVE_ALLOC
write(tmp,"(1x,a25)") "HAVE_FC_MOVE_ALLOC"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_PRIVATE
write(tmp,"(1x,a25)") "HAVE_FC_PRIVATE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_PROTECTED
write(tmp,"(1x,a25)") "HAVE_FC_PROTECTED"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_STREAM_IO
write(tmp,"(1x,a25)") "HAVE_FC_STREAM_IO"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FC_SYSTEM
write(tmp,"(1x,a25)") "HAVE_FC_SYSTEM"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT
write(tmp,"(1x,a25)") "HAVE_FFT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_ASL
write(tmp,"(1x,a25)") "HAVE_FFT_ASL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_DFTI
write(tmp,"(1x,a25)") "HAVE_FFT_DFTI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_DFTI_MPI
write(tmp,"(1x,a25)") "HAVE_FFT_DFTI_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_DFTI_THREADS
write(tmp,"(1x,a25)") "HAVE_FFT_DFTI_THREADS"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_FFTW2
write(tmp,"(1x,a25)") "HAVE_FFT_FFTW2"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_FFTW2_THREADS
write(tmp,"(1x,a25)") "HAVE_FFT_FFTW2_THREADS"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_FFTW3
write(tmp,"(1x,a25)") "HAVE_FFT_FFTW3"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_FFTW3_MKL
write(tmp,"(1x,a25)") "HAVE_FFT_FFTW3_MKL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_FFTW3_MPI
write(tmp,"(1x,a25)") "HAVE_FFT_FFTW3_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_FFTW3_THREADS
write(tmp,"(1x,a25)") "HAVE_FFT_FFTW3_THREADS"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_MLIB
write(tmp,"(1x,a25)") "HAVE_FFT_MLIB"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_MPI
write(tmp,"(1x,a25)") "HAVE_FFT_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_SERIAL
write(tmp,"(1x,a25)") "HAVE_FFT_SERIAL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FFT_SGIMATH
write(tmp,"(1x,a25)") "HAVE_FFT_SGIMATH"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_FORTRAN2003
write(tmp,"(1x,a25)") "HAVE_FORTRAN2003"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_GPU
write(tmp,"(1x,a25)") "HAVE_GPU"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_GPU_CUDA
write(tmp,"(1x,a25)") "HAVE_GPU_CUDA"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_GPU_CUDA3
write(tmp,"(1x,a25)") "HAVE_GPU_CUDA3"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_GPU_CUDA_DP
write(tmp,"(1x,a25)") "HAVE_GPU_CUDA_DP"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_GPU_CUDA_SP
write(tmp,"(1x,a25)") "HAVE_GPU_CUDA_SP"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_GPU_MPI
write(tmp,"(1x,a25)") "HAVE_GPU_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_GPU_SERIAL
write(tmp,"(1x,a25)") "HAVE_GPU_SERIAL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_GW_DPC
write(tmp,"(1x,a25)") "HAVE_GW_DPC"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LIBPAW_ABINIT
write(tmp,"(1x,a25)") "HAVE_LIBPAW_ABINIT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LIBTETRA_ABINIT
write(tmp,"(1x,a25)") "HAVE_LIBTETRA_ABINIT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG
write(tmp,"(1x,a25)") "HAVE_LINALG"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_ASL
write(tmp,"(1x,a25)") "HAVE_LINALG_ASL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_AXPBY
write(tmp,"(1x,a25)") "HAVE_LINALG_AXPBY"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_ELPA
write(tmp,"(1x,a25)") "HAVE_LINALG_ELPA"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_ELPA_2013
write(tmp,"(1x,a25)") "HAVE_LINALG_ELPA_2013"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_ELPA_2014
write(tmp,"(1x,a25)") "HAVE_LINALG_ELPA_2014"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_ELPA_2015
write(tmp,"(1x,a25)") "HAVE_LINALG_ELPA_2015"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_ELPA_2016
write(tmp,"(1x,a25)") "HAVE_LINALG_ELPA_2016"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_ESSL
write(tmp,"(1x,a25)") "HAVE_LINALG_ESSL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_GEMM3M
write(tmp,"(1x,a25)") "HAVE_LINALG_GEMM3M"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_GPU
write(tmp,"(1x,a25)") "HAVE_LINALG_GPU"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_MAGMA
write(tmp,"(1x,a25)") "HAVE_LINALG_MAGMA"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_MAGMA_15
write(tmp,"(1x,a25)") "HAVE_LINALG_MAGMA_15"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_MKL_IMATCOPY
write(tmp,"(1x,a25)") "HAVE_LINALG_MKL_IMATCOPY"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_MKL_OMATADD
write(tmp,"(1x,a25)") "HAVE_LINALG_MKL_OMATADD"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_MKL_OMATCOPY
write(tmp,"(1x,a25)") "HAVE_LINALG_MKL_OMATCOPY"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_MPI
write(tmp,"(1x,a25)") "HAVE_LINALG_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_PLASMA
write(tmp,"(1x,a25)") "HAVE_LINALG_PLASMA"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_SCALAPACK
write(tmp,"(1x,a25)") "HAVE_LINALG_SCALAPACK"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_SERIAL
write(tmp,"(1x,a25)") "HAVE_LINALG_SERIAL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_ZDOTC_BUG
write(tmp,"(1x,a25)") "HAVE_LINALG_ZDOTC_B*G"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LINALG_ZDOTU_BUG
write(tmp,"(1x,a25)") "HAVE_LINALG_ZDOTU_B*G"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_LOTF
write(tmp,"(1x,a25)") "HAVE_LOTF"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MATH
write(tmp,"(1x,a25)") "HAVE_MATH"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MATH_GSL
write(tmp,"(1x,a25)") "HAVE_MATH_GSL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MATH_MLIB
write(tmp,"(1x,a25)") "HAVE_MATH_MLIB"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MATH_MPI
write(tmp,"(1x,a25)") "HAVE_MATH_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MATH_SERIAL
write(tmp,"(1x,a25)") "HAVE_MATH_SERIAL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MEM_PROFILING
write(tmp,"(1x,a25)") "HAVE_MEM_PROFILING"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI
write(tmp,"(1x,a25)") "HAVE_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI1
write(tmp,"(1x,a25)") "HAVE_MPI1"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI2
write(tmp,"(1x,a25)") "HAVE_MPI2"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI2_INPLACE
write(tmp,"(1x,a25)") "HAVE_MPI2_INPLACE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI_IALLREDUCE
write(tmp,"(1x,a25)") "HAVE_MPI_IALLREDUCE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI_IALLTOALL
write(tmp,"(1x,a25)") "HAVE_MPI_IALLTOALL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI_IALLTOALLV
write(tmp,"(1x,a25)") "HAVE_MPI_IALLTOALLV"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI_INCLUDED_ONCE
write(tmp,"(1x,a25)") "HAVE_MPI_INCLUDED_ONCE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI_INTEGER16
write(tmp,"(1x,a25)") "HAVE_MPI_INTEGER16"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI_IO
write(tmp,"(1x,a25)") "HAVE_MPI_IO"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI_IO_DEFAULT
write(tmp,"(1x,a25)") "HAVE_MPI_IO_DEFAULT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_MPI_TYPE_CREATE_STRUCT
write(tmp,"(1x,a25)") "HAVE_MPI_TYPE_CREATE_S..."
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_NETCDF_DEFAULT
write(tmp,"(1x,a25)") "HAVE_NETCDF_DEFAULT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_NUMPY
write(tmp,"(1x,a25)") "HAVE_NUMPY"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_OMP_COLLAPSE
write(tmp,"(1x,a25)") "HAVE_OMP_COLLAPSE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_OPENMP
write(tmp,"(1x,a25)") "HAVE_OPENMP"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_OS_LINUX
write(tmp,"(1x,a25)") "HAVE_OS_LINUX"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_OS_MACOSX
write(tmp,"(1x,a25)") "HAVE_OS_MACOSX"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_OS_WINDOWS
write(tmp,"(1x,a25)") "HAVE_OS_WINDOWS"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TIMER
write(tmp,"(1x,a25)") "HAVE_TIMER"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TIMER_ABINIT
write(tmp,"(1x,a25)") "HAVE_TIMER_ABINIT"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TIMER_MPI
write(tmp,"(1x,a25)") "HAVE_TIMER_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TIMER_PAPI
write(tmp,"(1x,a25)") "HAVE_TIMER_PAPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TIMER_SERIAL
write(tmp,"(1x,a25)") "HAVE_TIMER_SERIAL"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TRIO_ETSF_IO
write(tmp,"(1x,a25)") "HAVE_TRIO_ETSF_IO"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TRIO_NETCDF
write(tmp,"(1x,a25)") "HAVE_TRIO_NETCDF"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TRIO_NETCDF_MPI
write(tmp,"(1x,a25)") "HAVE_TRIO_NETCDF_MPI"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TRIO_PSML
write(tmp,"(1x,a25)") "HAVE_TRIO_PSML"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_TRIQS
write(tmp,"(1x,a25)") "HAVE_TRIQS"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined HAVE_YAML
write(tmp,"(1x,a25)") "HAVE_YAML"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined READ_FROM_FILE
write(tmp,"(1x,a25)") "READ_FROM_FILE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
#if defined USE_MACROAVE
write(tmp,"(1x,a25)") "USE_MACROAVE"
msg = trim(msg)//trim(tmp)
msg_index = msg_index + 1
if ( mod(msg_index,3) == 0 ) then
msg = trim(msg)//ch10
write(my_unit,'(a)') msg
msg = ""
end if
#endif
if ( mod(msg_index,3) /= 0 ) write(my_unit,'(a)') msg
write(my_unit,"(1x,a,a)") repeat("+",78),ch10
end subroutine dump_cpp_options
end module m_cppopts_dumper
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_errors.F90 0000664 0000000 0000000 00000130445 13701103005 0020516 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/m_errors
!! NAME
!! m_errors
!!
!! FUNCTION
!! This module contains low-level procedures to check assertions and handle errors.
!!
!! COPYRIGHT
!! Copyright (C) 2008-2016 ABINIT group (MG,YP,NCJ,MT)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
MODULE m_errors
use defs_basis
use m_profiling_abi
use m_xmpi
#ifdef HAVE_TRIO_NETCDF
use netcdf
#endif
#ifdef HAVE_TRIO_ETSF_IO
use etsf_io_low_level
use etsf_io
#endif
#ifdef HAVE_MPI2
use mpi
#endif
#ifdef FC_NAG
use f90_unix_proc
#endif
#ifdef FC_INTEL
use ifcore
#endif
use m_io_tools, only : flush_unit, lock_and_write, file_exists, num_opened_units, show_units, open_file
use m_fstrings, only : toupper, basename, indent, lstrip, atoi, strcat, itoa
use m_build_info, only : dump_config, abinit_version
use m_cppopts_dumper, only : dump_cpp_options
!use m_optim_dumper, only : dump_optim
implicit none
#if defined HAVE_MPI1
include 'mpif.h'
#endif
#ifdef FC_IBM
include "fexcp.h"
#endif
private
!!***
!Public procedures
public :: assert_eq ! Report and die gracefully if integers not all equal (used for size checking).
public :: assert ! Report and die if any logical is false (used for argument range checking).
public :: sentinel ! Announce the entering or the exiting from a procedure.
public :: die ! Stop execution in case of unexpected events.
public :: msg_hndl ! Basic Error handlers.
public :: netcdf_check ! Stop execution after a NetCDF I/O error
public :: check_mpi_ierr ! Erro handler for MPI routines.
public :: show_backtrace ! Shows a backtrace at an arbitrary place in user code. (Gfortran extension)
public :: unused_var ! Helper function used to silence compiler warnings due to unused variables.
#if defined HAVE_TRIO_ETSF_IO
public :: abietsf_msg_hndl ! Error handler for ETSF-IO routines.
public :: abietsf_warn ! Write warnings reported by ETSF-IO routines.
#endif
public :: bigdft_lib_error
public :: xlf_set_sighandler
public :: abinit_doctor ! Perform checks on memory leaks and leaking file descriptors
! at the end of the run.
interface assert_eq
module procedure assert_eq2
module procedure assert_eq3
module procedure assert_eq4
module procedure assert_eqn
end interface assert_eq
interface assert
module procedure assert1
module procedure assert2
module procedure assert3
module procedure assert4
module procedure assert_v
end interface assert
interface unused_var
module procedure unused_int
module procedure unused_real_dp
module procedure unused_real_sp
module procedure unused_cplx_dpc
module procedure unused_cplx_spc
module procedure unused_logical
module procedure unused_ch
end interface unused_var
CONTAINS !===========================================================
!!***
!----------------------------------------------------------------------
!!****f* m_errors/assert_eq2
!! NAME
!! assert_eq2
!!
!! FUNCTION
!! Report and die gracefully if integers not all equal (used for size checking).
!!
!! INPUTS
!! l1,l2,.. Integers to be checked (array version is also provided)
!! message(len=*)=tag with additional information
!!
!! SOURCE
function assert_eq2(l1,l2,message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'assert_eq2'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: l1,l2
integer,optional,intent(in) :: line
integer :: assert_eq2
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
! *************************************************************************
if (l1==l2) then
assert_eq2=l1
else
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name= basename(file)
call msg_hndl(message,'ERROR','PERS',f90name,line)
end if
end function assert_eq2
!!***
!----------------------------------------------------------------------
!!****f* m_errors/assert_eq3
!! NAME
!! assert_eq3
!!
!! FUNCTION
!! Report and die gracefully if integers not all equal (used for size checking).
!!
!! INPUTS
!! l1,l2,.. Integers to be checked (array version is also provided)
!! message(len=*)=tag with additional information
!!
!! SOURCE
function assert_eq3(l1,l2,l3,message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'assert_eq3'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: l1,l2,l3
integer,optional,intent(in) :: line
integer :: assert_eq3
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
! *************************************************************************
if (l1==l2.and.l2==l3) then
assert_eq3=l1
else
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name= basename(file)
call msg_hndl(message,'ERROR','PERS',f90name,line)
end if
end function assert_eq3
!!***
!----------------------------------------------------------------------
!!****f* m_errors/assert_eq4
!! NAME
!! assert_eq4
!!
!! FUNCTION
!! Report and die gracefully if integers not all equal (used for size checking).
!!
!! INPUTS
!! l1,l2,.. Integers to be checked (array version is also provided)
!! message(len=*)=tag with additional information
!!
!! SOURCE
function assert_eq4(l1,l2,l3,l4,message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'assert_eq4'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: l1,l2,l3,l4
integer,optional,intent(in) :: line
integer :: assert_eq4
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
! *************************************************************************
if (l1==l2.and.l2==l3.and.l3==l4) then
assert_eq4=l1
else
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name= basename(file)
call msg_hndl(message,'ERROR','PERS',f90name,line)
end if
end function assert_eq4
!!***
!----------------------------------------------------------------------
!!****f* m_errors/assert_eqn
!! NAME
!! assert_eqn
!!
!! FUNCTION
!! Report and die gracefully if integers not all equal (used for size checking).
!!
!! SOURCE
function assert_eqn(nn,message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'assert_eqn'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,optional,intent(in) :: line
integer :: assert_eqn
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
!arrays
integer,intent(in) :: nn(:)
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
! *************************************************************************
if (ALL(nn(2:)==nn(1))) then
assert_eqn=nn(1)
else
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name= basename(file)
call msg_hndl(message,'ERROR','PERS',f90name,line)
end if
end function assert_eqn
!!***
!----------------------------------------------------------------------
!!****f* m_errors/assert1
!! NAME
!! assert1
!!
!! FUNCTION
!! Routines for argument checking and error handling. Report and die if
!! any logical is false (used for arg range checking).
!!
!! INPUTS
!! l1,l2,.. logical values to be checked (array version is also provided)
!! message(len=*)=tag with additiona information
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine assert1(l1,message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'assert1'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
logical,intent(in) :: l1
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
! *************************************************************************
if (.not.l1) then
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name= basename(file)
call msg_hndl(message,'ERROR','PERS',f90name,f90line)
end if
end subroutine assert1
!!***
!----------------------------------------------------------------------
!!****f* m_errors/assert2
!! NAME
!! assert2
!!
!! FUNCTION
!! Routines for argument checking and error handling. Report and die if
! any logical is false (used for arg range checking).
!!
!! INPUTS
!! l1,l2,.. logical values to be checked (array version is also provided)
!! message(len=*)=tag with additional information
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine assert2(l1,l2,message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'assert2'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
logical,intent(in) :: l1,l2
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
! *************************************************************************
if (.not.(l1.and.l2)) then
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name= basename(file)
call msg_hndl(message,'ERROR','PERS',f90name,f90line)
end if
end subroutine assert2
!!***
!----------------------------------------------------------------------
!!****f* m_errors/assert3
!! NAME
!! assert3
!!
!! FUNCTION
!! Routines for argument checking and error handling. Report and die if
!! any logical is false (used for arg range checking).
!!
!! INPUTS
!! l1,l2,.. logical values to be checked (array version is also provided)
!! message(len=*)=tag with additional information
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine assert3(l1,l2,l3,message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'assert3'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
logical,intent(in) :: l1,l2,l3
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
! *************************************************************************
if (.not.(l1.and.l2.and.l3)) then
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name= basename(file)
call msg_hndl(message,'ERROR','PERS',f90name,f90line)
end if
end subroutine assert3
!!***
!----------------------------------------------------------------------
!!****f* m_errors/assert4
!! NAME
!! assert4
!!
!! FUNCTION
!! Routines for argument checking and error handling. Report and die if
!! any logical is false (used for arg range checking).
!!
!! INPUTS
!! l1,l2,.. logical values to be checked (array version is also provided)
!! message(len=*)=tag with additional information
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine assert4(l1,l2,l3,l4,message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'assert4'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
logical,intent(in) :: l1,l2,l3,l4
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
! *************************************************************************
if (.not.(l1.and.l2.and.l3.and.l4)) then
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name= basename(file)
call msg_hndl(message,'ERROR','PERS',f90name,f90line)
end if
end subroutine assert4
!!***
!----------------------------------------------------------------------
!!****f* m_errors/assert_v
!! NAME
!! assert_v
!!
!! FUNCTION
!! Routines for argument checking and error handling. Report and die if
!! any logical is false (used for arg range checking).
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine assert_v(n,message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'assert_v'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
logical,intent(in) :: n(:)
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
! *************************************************************************
if (.not.ALL(n)) then
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name= basename(file)
call msg_hndl(message,'ERROR','PERS',f90name,f90line)
end if
end subroutine assert_v
!!***
!----------------------------------------------------------------------
!!****f* m_errors/netcdf_check
!! NAME
!! netcdf_check
!!
!! FUNCTION
!! Error handler for Netcdf calls.
!!
!! INPUTS
!! ncerr=Status error returned by the Netcdf library.
!! msg=User-defined string with info on the action that was performed
!! file= name of the file.
!! line= line number.
!!
!! NOTES
!! This routine is usually interfaced with the macros defined in abi_common.h
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine netcdf_check(ncerr,msg,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'netcdf_check'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: ncerr
character(len=*),intent(in) :: msg
character(len=*),optional,intent(in) :: file
integer,optional,intent(in) :: line
!Local variables-------------------------------
integer :: f90line
character(len=500) :: f90name
character(len=1024) :: nc_msg
character(len=2048) :: my_msg
! *************************************************************************
#ifdef HAVE_TRIO_NETCDF
if (ncerr /= NF90_NOERR) then
if (PRESENT(line)) then
f90line=line
else
f90line=0
end if
if (PRESENT(file)) then
f90name = basename(file)
else
f90name='Subroutine Unknown'
end if
!
! Append Netcdf string to user-defined message.
write(nc_msg,'(a,2x,a)')' - NetCDF library returned:',TRIM(nf90_strerror(ncerr))
!write(std_out,*)TRIM(nf90_strerror(ncerr))
my_msg = TRIM(msg) // TRIM(nc_msg)
call msg_hndl(my_msg,"ERROR","PERS",f90name,f90line)
end if
#endif
end subroutine netcdf_check
!!***
!----------------------------------------------------------------------
!!****f* m_errors/sentinel
!! NAME
!! sentinel
!!
!! FUNCTION
!! Announce the entering and the exiting from a function. Useful for poor-man debugging.
!!
!! INPUTS
!! level=1 when entering, 2 for exit.
!! mode_paral= ['COLL'|'PERS'|'COLL_SILENT|PERS_SILENT']
!! 'COLL' and 'PERS' refer to the output mode used in wrtout to report the message.
!! 'COLL_SILENT' and 'PERS_SILENT' can be used if the procedure is called several times inside a loop.
!! In this case sentinel will report only the first entry and the first exit using either 'COLL' or 'PERS' mode.
!! file=File name
!! func=Name of the procedure to be tested (passed through ABI_FUNC macro)
!! [line]=Line number. Defaults to 0.
!!
!! NOTES
!! This routine is usually interfaced with the macros defined in abi_common.h
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine sentinel(level,mode_paral,file,func,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'sentinel'
use interfaces_14_hidewrite
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: level
integer,optional,intent(in) :: line
character(len=*),intent(in) :: mode_paral
character(len=*),optional,intent(in) :: func
character(len=*),optional,intent(in) :: file
!Local variables-------------------------------
integer,save :: level_save=0
integer :: ii
integer :: f90line
character(len=500),save :: func_save
character(len=4) :: my_mode
character(len=10) :: lnum
character(len=500) :: my_func, my_file
character(len=500) :: msg
! *********************************************************************
! initialize the variable
my_func = 'Function Unknown'; if (PRESENT(func)) my_func = basename(func)
my_file = "File Unknown"; if (PRESENT(file)) my_file = basename(file)
level_save=level; func_save=my_func
f90line=0; if (PRESENT(line)) f90line=line
if (toupper(mode_paral)=='COLL_SILENT'.or.toupper(mode_paral)=='PERS_SILENT') then
! * Silent mode, check if we are inside a loop.
if (level==level_save .and. my_func==func_save) RETURN
ii = index( toupper(mode_paral), '_SILENT')
my_mode=toupper(mode_paral(1:ii-1))
else ! * Normal mode.
my_mode=mode_paral
end if
if (my_mode/='COLL'.or.my_mode/='PERS') my_mode='COLL'
write(lnum,"(i0)")f90line
my_func= TRIM(my_func)//"@"//TRIM(my_file)//":"//TRIM(lnum)
if (level==1) then
msg = ' '//TRIM(my_func)//' >>>>> ENTER'//ch10
else if (level==2) then
msg = ' '//TRIM(my_func)//' >>>>> EXIT '//ch10
else
call die('Wrong level', &
& __FILE__,&
& __LINE__)
end if
call wrtout(std_out,msg,my_mode)
call flush_unit(std_out)
end subroutine sentinel
!!***
!----------------------------------------------------------------------
!!****f* m_errors/die
!! NAME
!! die
!!
!! FUNCTION
!! Stop smoothly the execution in case of unexpected events reporting the
!! line number and the file name where the error occurred as well as the
!! MPI rank of the processor. This routine is usually interfaced through
!! some macro defined in abi_common.h
!!
!! INPUTS
!! message=String containing additional information on the nature of the problem
!! line=Line number of the file where problem occurred
!! f90name=Name of the f90 file containing the caller
!!
!! PARENTS
!! m_errors,m_xc_vdw
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine die(message,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'die'
use interfaces_14_hidewrite
use interfaces_16_hideleave
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
character(len=*),intent(in) :: message
character(len=*),optional,intent(in) :: file
!Local variables-------------------------------
integer :: rank
integer :: f90line=0
character(len=10) :: lnum,strank
character(len=500) :: f90name='Subroutine Unknown'
character(len=500) :: msg
! *********************************************************************
if (PRESENT(line)) f90line=line
write(lnum,"(i0)")f90line
! === Determine my rank inside MPI_COMM_WORLD ===
rank = xmpi_comm_rank(xmpi_world)
write(strank,"(i0)")rank
if (PRESENT(file)) f90name= basename(file)
msg=TRIM(f90name)//':'//TRIM(lnum)//' P'//TRIM(strank)
write(msg,'(a,2x,2a,2x,a)')ch10,&
& TRIM(msg),ch10,&
& TRIM(message)
call wrtout(std_out,msg,'PERS')
call leave_new('PERS')
end subroutine die
!!***
!----------------------------------------------------------------------
!!****f* m_errors/msg_hndl
!! NAME
!! msg_hndl
!!
!! FUNCTION
!! Basic error handler for abinit. This routine is usually interfaced through some macro defined in abi_common.h
!!
!! INPUTS
!! message=string containing additional information on the nature of the problem
!! level=string defining the type of problem. Possible values are
!! COMMENT
!! WARNING
!! ERROR
!! BUG
!! line=line number of the file where problem occurred
!! file=name of the f90 file containing the caller
!! mode_paral=Either "COLL" or "PERS".
!! NODUMP= (optional) if present dump config before stopping
!! NOSTOP= (optional) if present don't stop even in the case of an error or a bug
!!
!! OUTPUT
!!
!! PARENTS
!! m_errors
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine msg_hndl(message,level,mode_paral,file,line,NODUMP,NOSTOP)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'msg_hndl'
use interfaces_14_hidewrite
use interfaces_16_hideleave
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
logical,optional,intent(in) :: NODUMP,NOSTOP
character(len=*),intent(in) :: level,message
character(len=*),optional,intent(in) :: file
character(len=*),intent(in) :: mode_paral
!Local variables-------------------------------
integer :: f90line,ierr
character(len=10) :: lnum
character(len=500) :: f90name
character(len=LEN(message)) :: my_msg
character(len=MAX(4*LEN(message),2000)) :: sbuf ! Increase size and keep fingers crossed!
! *********************************************************************
if (PRESENT(line)) then
f90line=line
else
f90line=0
end if
write(lnum,"(i0)")f90line
if (PRESENT(file)) then
f90name = basename(file)
else
f90name='Subroutine Unknown'
end if
my_msg = lstrip(message)
select case (toupper(level))
case ('COMMENT','WARNING')
write(sbuf,'(8a,i0,7a)')ch10,&
"--- !",TRIM(level),ch10,&
"src_file: ",TRIM(f90name),ch10,&
"src_line: ",f90line,ch10,&
"message: |",ch10,TRIM(indent(my_msg)),ch10,&
"...",ch10
call wrtout(std_out,sbuf,mode_paral)
! ERROR' or 'BUG'
case default
if ((.not.present(NOSTOP)).and.(.not.present(NODUMP))) then
call print_kinds()
call xmpi_show_info()
call dump_config(std_out)
! Dump the backtrace if the compiler supports it.
call show_backtrace()
end if
write(sbuf,'(8a,i0,2a,i0,7a)')ch10,&
"--- !",TRIM(level),ch10,&
"src_file: ",TRIM(f90name),ch10,&
"src_line: ",f90line,ch10,&
"mpi_rank: ",xmpi_comm_rank(xmpi_world),ch10,&
"message: |",ch10,TRIM(indent(my_msg)),ch10,&
"...",ch10
call wrtout(std_out,sbuf,mode_paral)
if (.not.present(NOSTOP)) then
! The first MPI proc that gets here, writes the ABI_MPIABORTFILE with the message!
! The file is written only if nprocs > 1. Do not change this behaviour!
if (.not. file_exists(ABI_MPIABORTFILE) .and. xmpi_comm_size(xmpi_world) > 1) then
call lock_and_write(ABI_MPIABORTFILE, sbuf, ierr)
end if
! And now we die!
call leave_new(mode_paral,print_config=.FALSE.)
end if
end select
end subroutine msg_hndl
!!***
!----------------------------------------------------------------------
!!****f* m_errors/show_backtrace
!! NAME
!! show_backtrace
!!
!! FUNCTION
!! shows a backtrace at an arbitrary place in user code.
!! Program execution continues normally afterwards.
!! The backtrace information is printed to the unit corresponding to ERROR_UNIT in ISO_FORTRAN_ENV.
!! This is a (Gfortran extension| Ifort Extension)
!!
!! PARENTS
!! m_errors
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine show_backtrace()
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'show_backtrace'
!End of the abilint section
#if defined FC_GNU && defined HAVE_FC_BACKTRACE
call backtrace() ! Gfortran extension
#elif defined FC_INTEL
call TRACEBACKQQ(USER_EXIT_CODE=-1) ! Ifort extension
#endif
end subroutine show_backtrace
!!***
!----------------------------------------------------------------------
!!****f* m_errors/check_mpi_ierr
!! NAME
!! check_mpi_ierr
!!
!! FUNCTION
!! Basic error handler for MPI calls. This routine is usually interfaced through some macro defined in abi_common.h
!!
!! INPUTS
!! ierr=Exit status reported by an MPI call.
!! line=line number of the file where problem occurred
!! file=name of the f90 file containing the caller
!!
!! OUTPUT
!! Write error message thep stop execution.
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine check_mpi_ierr(ierr,msg,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'check_mpi_ierr'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: ierr
integer,optional,intent(in) :: line
character(len=*),intent(in) :: msg
character(len=*),optional,intent(in) :: file
!Local variables-------------------------------
integer,parameter :: mpi_msg_len=1000
integer :: f90line,ilen,ierr2
character(len=500) :: f90name='Subroutine Unknown'
character(len=mpi_msg_len) :: mpi_msg_error
character(len=mpi_msg_len+500) :: my_msg
! *********************************************************************
#ifdef HAVE_MPI
if (ierr==MPI_SUCCESS) RETURN
call MPI_ERROR_STRING(ierr, mpi_msg_error, ilen, ierr2)
#else
ilen=0; ierr2=0
mpi_msg_error = " Check_mpi_ierr should not be called in non-MPI mode!"
if (ierr==0) RETURN
#endif
if (ilen>mpi_msg_len) write(std_out,*)" Warning_ MPI message has been truncated!"
if (ierr2/=0) write(std_out,*)" Warning: MPI_ERROR_STRING returned ierr2= ",ierr2
f90line=0; if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name = basename(file)
my_msg = TRIM(msg)//ch10//TRIM(mpi_msg_error)
call msg_hndl(my_msg,"ERROR","PERS",file=f90name,line=f90line)
end subroutine check_mpi_ierr
!!***
!----------------------------------------------------------------------
!!****f* m_errors/unused_int
!! NAME
!! unused_int
!!
!! FUNCTION
!! Helper function used to silence compiler warnings due to unused variables.
!! Interfaced via the ABI_UNUSED macro.
!!
!! INPUTS
!! var=Scalar integer value
!!
!! OUTPUT
!! None
!!
!! PARENTS
!!
!! SOURCE
elemental subroutine unused_int(var)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unused_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: var
!Local variables-------------------------------
integer :: dummy
! *********************************************************************
dummy = var
end subroutine unused_int
!!***
!----------------------------------------------------------------------
!!****f* m_errors/unused_real_dp
!! NAME
!! unused_real_dp
!!
!! FUNCTION
!! Helper function used to silence warning messages due to unused variables.
!! Interfaced via the ABI_UNUSED macro.
!!
!! INPUTS
!! var=Scalar real value.
!!
!! OUTPUT
!! None
!!
!! PARENTS
!!
!! CHILDREN
!! signal
!!
!! SOURCE
elemental subroutine unused_real_dp(var)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unused_real_dp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp),intent(in) :: var
!Local variables-------------------------------
real(dp) :: dummy
! *********************************************************************
dummy = var
end subroutine unused_real_dp
!!***
!----------------------------------------------------------------------
!!****f* m_errors/unused_real_sp
!! NAME
!! unused_real_sp
!!
!! FUNCTION
!! Helper function used to silence compiler warnings due to unused variables.
!! Interfaced via the ABI_UNUSED macro. Target: one-dimensional real(dp) vector.
!!
!! SOURCE
elemental subroutine unused_real_sp(var)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unused_real_sp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(sp),intent(in) :: var
!Local variables-------------------------------
real(sp) :: dummy
! *********************************************************************
dummy = var
end subroutine unused_real_sp
!!***
!----------------------------------------------------------------------
!!****f* m_errors/unused_cplx_spc
!! NAME
!! unused_cplx_spc
!!
!! FUNCTION
!! Helper function used to silence compiler warnings due to unused variables.
!! Interfaced via the ABI_UNUSED macro.
!!
!! INPUTS
!! var=Scalar complex value
!!
!! OUTPUT
!! None
!!
!! SOURCE
elemental subroutine unused_cplx_spc(var)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unused_cplx_spc'
!End of the abilint section
implicit none
!Arguments ------------------------------------
complex(spc),intent(in) :: var
!Local variables-------------------------------
complex(spc) :: dummy
! *********************************************************************
dummy = var
end subroutine unused_cplx_spc
!!***
!----------------------------------------------------------------------
!!****f* m_errors/unused_cplx_dpc
!! NAME
!! unused_cplx_dpc
!!
!! FUNCTION
!! Helper function used to silence compiler warnings due to unused variables.
!! Interfaced via the ABI_UNUSED macro.
!!
!! INPUTS
!! var=Scalar complex value
!!
!! OUTPUT
!! None
!!
!! PARENTS
!!
!! CHILDREN
!! signal
!!
!! SOURCE
elemental subroutine unused_cplx_dpc(var)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unused_cplx_dpc'
!End of the abilint section
implicit none
!Arguments ------------------------------------
complex(dpc),intent(in) :: var
!Local variables-------------------------------
complex(dpc) :: dummy
! *********************************************************************
dummy = var
end subroutine unused_cplx_dpc
!!***
!----------------------------------------------------------------------
!!****f* m_errors/unused_logical
!! NAME
!! unused_logical
!!
!! FUNCTION
!! Helper function used to silence compiler warnings due to unused variables.
!! Interfaced via the ABI_UNUSED macro.
!!
!! INPUTS
!! var=Scalar logical value
!!
!! OUTPUT
!! None
!!
!! PARENTS
!!
!! CHILDREN
!! signal
!!
!! SOURCE
elemental subroutine unused_logical(var)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unused_logical'
!End of the abilint section
implicit none
!Arguments ------------------------------------
logical,intent(in) :: var
!Local variables-------------------------------
logical :: dummy
! *********************************************************************
dummy = var
end subroutine unused_logical
!!***
!----------------------------------------------------------------------
!!****f* m_errors/unused_ch
!! NAME
!! unused_ch
!!
!! FUNCTION
!! Helper function used to silence compiler warnings due to unused variables.
!! Interfaced via the ABI_UNUSED macro.
!!
!! INPUTS
!! var=Scalar character value
!!
!! OUTPUT
!! None
!!
!! PARENTS
!!
!! CHILDREN
!! signal
!!
!! SOURCE
elemental subroutine unused_ch(var)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unused_ch'
!End of the abilint section
implicit none
!Arguments ------------------------------------
character(len=*),intent(in) :: var
!Local variables-------------------------------
character(len=LEN(var)) :: dummy
! *********************************************************************
dummy = var
end subroutine unused_ch
!!***
!----------------------------------------------------------------------
!!****f* m_errors/abietsf_msg_hndl
!! NAME
!! abietsf_msg_hndl
!!
!! FUNCTION
!! Wrapper to interface the abinint error handlers with the error handling routines used in etsf-io.
!! It is usually interfaced via the macro ETSF_* defined in abi_common.h
!!
!! INPUTS
!! lstat=Logical flag returned by etsf-io routines.
!! Error_data=Structure storing the error returned by etsf-io calls.
!! [line]=line number of the file where the problem occurred
!! [file]=name of the f90 file containing the caller
!! mode_paral=Either "COLL" or "PERS".
!!
!! OUTPUT
!! Only writing, then the code is stopped.
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
#if defined HAVE_TRIO_ETSF_IO
subroutine abietsf_msg_hndl(lstat,Error_data,mode_paral,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abietsf_msg_hndl'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
character(len=*),optional,intent(in) :: file
character(len=*),intent(in) :: mode_paral
logical,intent(in) :: lstat
type(ETSF_io_low_error),intent(in) :: Error_data
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
character(len=etsf_io_low_error_len) :: errmess
! *********************************************************************
if (lstat) RETURN
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name = file
call etsf_io_low_error_to_str(errmess,Error_data)
call msg_hndl(errmess,"ERROR",mode_paral,f90name,f90line)
end subroutine abietsf_msg_hndl
!!***
!----------------------------------------------------------------------
!!****f* m_errors/abietsf_warn
!! NAME
!! abietsf_warn
!!
!! FUNCTION
!! Wrapper to write warning messages, only used for ETSF_IO routines
!! It is usually interfaced via the macro ETSF_WARN defined in abi_common.h
!!
!! INPUTS
!! lstat=status error.
!! Error_data=Structure storing the error returned by etsf-io calls.
!! [line]=line number of the file where the problem occurred
!! [file]=name of the f90 file containing the caller
!! mode_paral=Either "COLL" or "PERS".
!!
!! OUTPUT
!! Only writing.
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine abietsf_warn(lstat,Error_data,mode_paral,file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abietsf_warn'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
logical,intent(in) :: lstat
character(len=*),optional,intent(in) :: file
character(len=*),intent(in) :: mode_paral
type(ETSF_io_low_error),intent(in) :: Error_data
!Local variables-------------------------------
integer :: f90line=0
character(len=500) :: f90name='Subroutine Unknown'
character(len=etsf_io_low_error_len) :: errmess
! *********************************************************************
if (lstat) RETURN
if (PRESENT(line)) f90line=line
if (PRESENT(file)) f90name = file
call etsf_io_low_error_to_str(errmess,Error_data)
call msg_hndl(errmess,"WARNING",mode_paral,f90name,f90line)
end subroutine abietsf_warn
!!***
#endif
!----------------------------------------------------------------------
!!****f* m_errors/bigdft_lib_error
!! NAME
!! bigdft_lib_error
!!
!! FUNCTION
!! Stop the code if bigdft library has not been enabled.
!! Interfaced with the CPP macro BIGDFT_NOTENABLED_ERROR
!!
!! INPUTS
!! line=line number of the file where problem occurred
!! file=name of the f90 file containing the caller
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine bigdft_lib_error(file,line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'bigdft_lib_error'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: line
character(len=*),optional,intent(in) :: file
!Local variables-------------------------------
character(len=500) :: message
! *********************************************************************
write(message,'(4a)') ch10,&
& ' BigDFT support has not been enabled.', ch10, &
& ' Action, used the flag --enable-bigdft when configuring.'
if (PRESENT(file) .and. PRESENT(line)) then
call msg_hndl(message,"ERROR","PERS",file=file,line=line)
else
call msg_hndl(message,"ERROR", "PERS")
end if
end subroutine bigdft_lib_error
!!***
!----------------------------------------------------------------------
!!****f* m_errors/xlf_set_sighandler
!! NAME
!! xlf_set_sighandler
!!
!! FUNCTION
!! Set the signal handler for IBM XLF
!!
!! NOTES
!! See http://publib.boulder.ibm.com/infocenter/compbgpl/v9v111/index.jsp?topic=/com.ibm.xlf111.bg.doc/xlfopg/fptrap.htm
!! The XL Fortran exception handlers and related routines are:
!! xl__ieee
!! Produces a traceback and an explanation of the signal and continues execution by supplying the default IEEE result
!! for the failed computation. This handler allows the program to produce the same results as if exception detection was not turned on.
!! xl__trce
!! Produces a traceback and stops the program.
!! xl__trcedump
!! Produces a traceback and a core file and stops the program.
!! xl__sigdump
!! Provides a traceback that starts from the point at which it is called and provides information about the signal.
!! You can only call it from inside a user-written signal handler.
!! It does not stop the program. To successfully continue, the signal handler must perform some cleanup after calling this subprogram.
!! xl__trbk
!! Provides a traceback that starts from the point at which it is called.
!! You call it as a subroutine from your code, rather than specifying it with the -qsigtrap option. It requires no parameters. It does not stop the program.
!!
!! PARENTS
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine xlf_set_sighandler()
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xlf_set_sighandler'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xlf_set_sighandler'
!End of the abilint section
! *************************************************************************
#ifdef FC_IBM
call SIGNAL(SIGTRAP, xl__trcedump)
call SIGNAL(SIGFPE, xl__trcedump)
#endif
end subroutine xlf_set_sighandler
!!***
!----------------------------------------------------------------------
!!****f* m_errors/abinit_doctor
!! NAME
!! abinit_doctor
!!
!! FUNCTION
!! Perform checks on memory leaks and leaking file descriptors at the end of the run.
!!
!! INPUTS
!! prefix=Prefix for output file (usually "__nameofprogram" e.g. __cut3d)
!! [print_mem_report]=0 to disable the test on memory leaks (used in Abinit if bigdft is activated).
!! Default: 1, i.e. memory check is always activated.
!!
!! PARENTS
!! abinit,anaddb,conducti,cut3d,fftprof,fold2Bloch,ioprof,lapackprof
!! macroave,mrgddb,mrgdv,mrggkk,mrgscr,optic,ujdet,vdw_kernelgen
!!
!! CHILDREN
!! abimem_get_info,abimem_shutdown,show_units,wrtout
!!
!! SOURCE
subroutine abinit_doctor(prefix, print_mem_report)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abinit_doctor'
use interfaces_14_hidewrite
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,optional,intent(in) :: print_mem_report
character(len=*),intent(in) :: prefix
!Local variables-------------------------------
!scalars
integer,parameter :: master=0
integer :: do_mem_report, my_rank
#ifdef HAVE_MEM_PROFILING
integer :: ii,ierr,unt
integer :: nalloc,ndealloc
integer(kind=8) :: memtot
character(len=fnlen) :: path
character(len=500) :: msg
character(len=2000) :: errmsg
#endif
! *************************************************************************
do_mem_report = 1; if (present(print_mem_report)) do_mem_report = print_mem_report
my_rank = xmpi_comm_rank(xmpi_world)
#ifdef HAVE_MEM_PROFILING
errmsg = ""; ierr = 0
! Test on memory leaks.
call abimem_get_info(nalloc, ndealloc, memtot)
call abimem_shutdown()
if (do_mem_report == 1) then
if ((nalloc == ndealloc) .and. (memtot == 0)) then
write(msg,'(3a,i0,a,i0,3a,i0)')&
& '- MEMORY CONSUMPTION REPORT:',ch10, &
& '- There were ',nalloc,' allocations and ',ndealloc,' deallocations',ch10, &
& '- Remaining memory at the end of the calculation is ',memtot
else
! This msg will make the test fail if the memory leak occurs on master (no dash in the first column)
write(msg,'(3a,i0,a,i0,3a,i0,6a)') 'MEMORY CONSUMPTION REPORT :',ch10, &
& ' There were ',nalloc,' allocations and ',ndealloc,' deallocations',ch10, &
& ' Remaining memory at the end of the calculation is ',memtot,ch10, &
& ' As a help for debugging, you might set call abimem_init(2) in the main program,', ch10,&
& ' then use tests/Scripts/memcheck.py to analyse the file abimem_rank[num].mocc that has been created.',ch10,&
' Note that abimem files can easily be multiple GB in size so do not use this option normally!'
! And this will make the code call mpi_abort if the leak occurs on my_rank != master
ierr = ierr + 1
errmsg = strcat(errmsg, ch10, msg)
end if
else
write(msg,'(3a)')&
& '- MEMORY CONSUMPTION REPORT :',ch10, &
& '- Memory profiling is activated but not yet usable when bigdft is used'
end if
! Test whether all logical units have been closed.
! If you wonder why I'm doing this, remember that there's a per-user
! limit on the maximum number of open file descriptors. Hence descriptors
! represent a precious resource and we should close them as soon as possible.
ii = num_opened_units(ignore=[std_err, std_in, std_out, ab_out])
if (ii > 0) then
path = strcat(prefix, "_lunits_rank", itoa(my_rank), ".flun")
if (open_file(path, msg, newunit=unt) /= 0) then
MSG_ERROR(msg)
end if
call show_units(unt)
close(unt)
write(msg, "(a,i0,2a)")"Leaking ",ii," Fortran logical units. See: ",trim(path)
errmsg = strcat(errmsg, ch10, msg)
ierr = ierr + 1
end if
if (my_rank == master) then
call wrtout(ab_out, msg)
end if
if (ierr /= 0) then
MSG_ERROR(errmsg)
end if
#else
ABI_UNUSED(prefix)
#endif
end subroutine abinit_doctor
!!***
END MODULE m_errors
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_fstrings.F90 0000664 0000000 0000000 00000127577 13701103005 0021055 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/m_fstrings
!! NAME
!! m_fstrings
!!
!! FUNCTION
!! This module contains basic tools to operate on Fortran strings.
!!
!! COPYRIGHT
!! Copyright (C) 2008-2016 ABINIT group (MG, XG, MT, DC)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
MODULE m_fstrings
use defs_basis, only : dp, std_out, ch10
implicit none
private
public :: is_letter ! Returns .TRUE. if ch is a letter and .FALSE. otherwise
public :: is_digit ! Returns .TRUE. if ch is a digit (0,1,...,9) and .FALSE. otherwise
public :: upper ! Convert lower case letters to UPPER CASE
public :: toupper ! Convert lower case letters to UPPER CASE (function version)
public :: lower ! Convert UPPER CASE letters to lower case
public :: tolower ! Convert UPPER CASE letters to lower case (function version)
public :: removesp ! Removes spaces, tabs, and control characters in string str
public :: replace_ch0 ! Replace final '\0' with whitespaces
public :: lstrip ! Remove leading spaces from string
public :: ljust ! Return a left-justified string of length width.
public :: lpad ! Pad a string adding repeat characters fillchar on the left side.
public :: quote ! Return a new string enclosed by quotation marks.
public :: rmquotes ! Remove quotation marks from a string. Return new string
public :: write_num ! Writes a number to a string using format fmt
public :: trimzero ! Deletes nonsignificant trailing zeroes from a number string.
public :: writeq ! Writes a string of the form = value to unit
public :: strcat ! Concatenate strings (function version)
public :: sjoin ! Joins strings with a space separator.
public :: yesno ! Convert boolean to "yes", "no"
public :: itoa ! Convert an integer into a string
public :: ftoa ! Convert a float into a string
public :: ktoa ! Convert a k-point into a string.
public :: ltoa ! Convert a list into a string.
public :: atoi ! Convert a string into a integer
public :: basename ! Returns the final component of a pathname.
public :: firstchar ! Returns .TRUE. is the first character in a string belongs to a gives set.
public :: startswith ! Returns .TRUE. is the string starts with the specified prefix.
public :: endswith ! Returns .True if the string ends with the specified suffix.
public :: indent ! Indent text
public :: prep_dash ! Prepend `-` to each line in a string.
public :: int2char4 ! Convert a positive integer number (zero included) to a character(len=*)
! with trailing zeros if the number is <=9999
public :: int2char10 ! Convert a positive integer number (zero included) to a character(len=10)
! with trailing blanks
public :: char_count ! Count the occurrences of a character in a string.
!TODO method to center a string
interface write_num
module procedure write_rdp_0D
module procedure write_int_0D
end interface write_num
interface writeq
module procedure writeq_rdp_0D
module procedure writeq_int_0D
end interface writeq
interface is_digit
module procedure is_digit_0D
end interface is_digit
interface firstchar
module procedure firstchar_0d
module procedure firstchar_1d
end interface firstchar
interface sjoin
module procedure sjoin_2
module procedure sjoin_3
module procedure sjoin_4
end interface sjoin
interface strcat
module procedure strcat_2
module procedure strcat_3
module procedure strcat_4
end interface strcat
interface ltoa
module procedure ltoa_int
module procedure ltoa_dp
end interface ltoa
character(len=1),parameter :: BLANK=' '
character(len=1),parameter :: NCHAR = char(10)
character(len=1),parameter :: DIR_SEPARATOR = '/'
integer,parameter :: ASCII_A=ICHAR('A')
integer,parameter :: ASCII_Z=ICHAR('Z')
integer,parameter :: ASCII_aa=ICHAR('a')
integer,parameter :: ASCII_zz=ICHAR('z')
integer,parameter :: SHIFT=ASCII_aa-ASCII_A ! Capital letters have smaller Dec value in the ASCII table.
integer,parameter :: ASCII_0=ICHAR('0')
integer,parameter :: ASCII_9=ICHAR('9')
integer,parameter :: MAX_SLEN=500
CONTAINS !===========================================================
!!***
!!****f* m_fstrings/is_letter
!! NAME
!! is_letter
!!
!! FUNCTION
!! Returns .TRUE. if ch is a letter and .FALSE. otherwise.
!!
!! SOURCE
pure function is_letter(ch) result(ans)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'is_letter'
!End of the abilint section
character(len=1),intent(in) :: ch
logical :: ans
! *********************************************************************
select case (ICHAR(ch))
case (ASCII_A:ASCII_Z,ASCII_aa:ASCII_zz)
ans=.TRUE.
case DEFAULT
ans=.FALSE.
end select
end function is_letter
!!***
!!****f* m_fstrings/is_digit_0D
!! NAME
!! is_digit_0D
!!
!! FUNCTION
!! Returns .TRUE. if ch is a digit (0,1,...,9) and .FALSE. otherwise.
!!
!! SOURCE
pure function is_digit_0D(ch) result(ans)
!Arguments ------------------------------------
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'is_digit_0D'
!End of the abilint section
character(len=1),intent(in) :: ch
logical :: ans
! *********************************************************************
select case (ICHAR(ch))
case(ASCII_0:ASCII_9)
ans=.TRUE.
case default
ans=.FALSE.
end select
end function is_digit_0D
!!***
!!****f* m_fstrings/upper
!! NAME
!! upper
!!
!! FUNCTION
!! Convert lower case letters to UPPER CASE.
!!
!! SOURCE
pure subroutine upper(str)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'upper'
!End of the abilint section
character(len=*),intent(inout) :: str
!Local variables-------------------------------
integer :: ic,iasc
! *********************************************************************
do ic=1,LEN_TRIM(str)
iasc=IACHAR(str(ic:ic))
if (iasc>=ASCII_aa.and.iasc<=ASCII_zz) str(ic:ic)=ACHAR(iasc-SHIFT)
end do
end subroutine upper
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/toupper
!! NAME
!! toupper
!!
!! FUNCTION
!! Convert lower case letters to UPPER CASE (function version).
!!
!! SOURCE
pure function toupper(str_in) result(str_out)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'toupper'
!End of the abilint section
character(len=*),intent(in) :: str_in
character(len=LEN_TRIM(str_in)) :: str_out
!Local variables-------------------------------
integer :: ic,iasc
! *********************************************************************
do ic=1,LEN_TRIM(str_in)
iasc=IACHAR(str_in(ic:ic))
if (iasc>=ASCII_aa.and.iasc<=ASCII_zz) then
str_out(ic:ic)=ACHAR(iasc-SHIFT)
else
str_out(ic:ic)=str_in(ic:ic)
end if
end do
end function toupper
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/lower
!! NAME
!! lower
!!
!! FUNCTION
!! Convert UPPER CASE letters to lower case.
!!
!! PARENTS
!! fftprof,ioprof,lapackprof
!!
!! CHILDREN
!!
!! SOURCE
pure subroutine lower(str)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'lower'
!End of the abilint section
character(len=*),intent(inout) :: str
!Local variables-------------------------------
integer :: ic,iasc
! *********************************************************************
do ic=1,LEN_TRIM(str)
iasc=IACHAR(str(ic:ic))
if (iasc>=ASCII_A.and.iasc<=ASCII_Z) str(ic:ic)=ACHAR(iasc+SHIFT)
end do
end subroutine lower
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/tolower
!! NAME
!! tolower
!!
!! FUNCTION
!! Convert UPPER CASE letters to lower case (function version).
!!
!! SOURCE
pure function tolower(str_in) result(str_out)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'tolower'
!End of the abilint section
character(len=*),intent(in) :: str_in
character(len=LEN_TRIM(str_in)) :: str_out
!Local variables-------------------------------
integer :: ic,iasc
! *********************************************************************
do ic=1,LEN_TRIM(str_in)
iasc=IACHAR(str_in(ic:ic))
if (iasc>=ASCII_A.and.iasc<=ASCII_Z) then
str_out(ic:ic)=ACHAR(iasc+SHIFT)
else
str_out(ic:ic)=str_in(ic:ic)
end if
end do
end function tolower
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/removesp
!! NAME
!! removesp
!!
!! FUNCTION
!! Removes spaces, tabs, and control characters in string str.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!! trimzero,write_num
!!
!! SOURCE
subroutine removesp(str)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'removesp'
!End of the abilint section
character(len=*),intent(inout) :: str
!Local variables-------------------------------
integer :: i,k,lenstr,ich
character(len=1):: ch
character(len=LEN_TRIM(str)):: outstr
! *********************************************************************
str=ADJUSTL(str) ; lenstr=LEN_TRIM(str)
outstr=BLANK ; k=0
do i=1,lenstr
ch=str(i:i)
ich=IACHAR(ch)
select case(ich)
case(0:32) ! space, tab, or control character
CYCLE
case(33:)
k=k+1
outstr(k:k)=ch
end select
end do
str=ADJUSTL(outstr)
end subroutine removesp
!!***
!!****m* m_fstrings/replace_ch0
!! NAME
!! replace_ch0
!!
!! FUNCTION
!! Little tool to change all final '\0' (end of string in C) characters to ' ' (space).
!!
!! SIDE EFFECTS
!! * string = the string to convert. It is done in-place.
!!
!! SOURCE
elemental subroutine replace_ch0(string)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'replace_ch0'
!End of the abilint section
character(len=*), intent(inout) :: string
integer :: i, l
i = index(string, char(0))
if (i > 0) then
l = len(string)
string(i:l) = repeat(" ", l - i + 1)
end if
end subroutine replace_ch0
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/lstrip
!! NAME
!! lstrip
!!
!! FUNCTION
!! Removes leading spaces from the input string.
!!
!! SOURCE
pure function lstrip(istr) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'lstrip'
!End of the abilint section
character(len=*),intent(in) :: istr
character(len=len(istr)) :: ostr
!Local variables-------------------------------
integer :: ii,jj,lg
! *********************************************************************
lg=LEN(istr)
do ii=1,lg
if (istr(ii:ii)/=BLANK) EXIT
end do
ostr = " "
do jj=1,lg-ii+1
ostr(jj:jj) = istr(ii:ii)
ii=ii+1
end do
end function lstrip
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/ljust
!! NAME
!! ljust
!!
!! FUNCTION
!! Return S left-justified in a string of length width. Padding is
!! done using the specified fill character (default is a space).
!!
!! SOURCE
pure function ljust(istr, width, fillchar) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'ljust'
!End of the abilint section
character(len=*),intent(in) :: istr
integer,intent(in) :: width
character(len=width) :: ostr
character(len=1),optional,intent(in) :: fillchar
!Local variables-------------------------------
integer :: ii
! *********************************************************************
ostr = ADJUSTL(istr)
if (PRESENT(fillchar)) then
do ii=LEN_TRIM(ostr)+1,width
ostr(ii:ii) = fillchar
end do
end if
end function ljust
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/lpad
!! NAME
!! lpad
!!
!! FUNCTION
!! Pad a string adding repeat characters fillchar on the left side.
!! Padding is done using the specified fill character (default is a blanck character).
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
pure function lpad(istr, repeat, fillchar) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'lpad'
!End of the abilint section
character(len=*),intent(in) :: istr
integer,intent(in) :: repeat
character(len=LEN_TRIM(istr) + repeat) :: ostr
character(len=1),optional,intent(in) :: fillchar
!Local variables-------------------------------
integer :: ii
character(len=1) :: ch
! *********************************************************************
ostr(repeat+1:) = TRIM(istr)
ch = " "; if (PRESENT(fillchar)) ch = fillchar
do ii=1,repeat
ostr(ii:ii) = ch
end do
end function lpad
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/quote
!! NAME
!! quote
!!
!! FUNCTION
!! Return a new string enclosed by quotation marks.
!!
!! SOURCE
pure function quote(istr) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'quote'
!End of the abilint section
character(len=*),intent(in) :: istr
character(len=LEN_TRIM(istr)+2) :: ostr
!Local variables-------------------------------
integer :: ii
character(len=1) :: qq
character(len=LEN(istr)+2) :: tmp
! *********************************************************************
do ii=1,LEN(istr)
if (istr(ii:ii)/=BLANK) EXIT
end do
qq = istr(ii:ii)
if (qq == "'" .or. qq == '"') then
! Don't add quotation marks if they already present.
tmp = istr
ii = LEN_TRIM(tmp)
! If the string is not closed, fix it.
if (tmp(ii:ii) /= qq) tmp(ii+1:ii+1) = qq
ostr = TRIM(tmp)
else
qq = '"'
ostr(1:1) = qq
ostr(2:) = TRIM(istr)
ii = LEN_TRIM(ostr)+1
ostr(ii:ii) = qq
end if
end function quote
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/rmquotes
!! NAME
!! rmquotes
!!
!! FUNCTION
!! Remove quotation marks from a string. Return new string
!!
!! SOURCE
pure function rmquotes(istr) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'rmquotes'
!End of the abilint section
character(len=*),intent(in) :: istr
character(len=len(istr)) :: ostr
!Local variables-------------------------------
integer :: ii,cnt
! *********************************************************************
ostr = ""; cnt = 0
do ii=1,len_trim(istr)
if (any(istr(ii:ii) == ["'", '"'])) cycle
cnt = cnt + 1
ostr(cnt:cnt) = istr(ii:ii)
end do
end function rmquotes
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/write_rdp_0d
!! NAME
!! write_rdp_0d
!!
!! FUNCTION
!! Writes a number to a string using format fmt.
!!
!! PARENTS
!!
!! CHILDREN
!! trimzero,write_num
!!
!! SOURCE
subroutine write_rdp_0d(rnum,str,fmt)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'write_rdp_0d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp),intent(in) :: rnum
character(len=*),intent(in) :: fmt
character(len=*),intent(out) :: str
!Local variables-------------------------------
character(len=LEN(fmt)+2) :: formt
! *********************************************************************
formt='('//TRIM(fmt)//')'
write(str,formt)rnum
str=ADJUSTL(str)
end subroutine write_rdp_0D
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/write_int_0d
!! NAME
!! write_int_0d
!!
!! FUNCTION
!! Writes a number to a string using format fmt.
!!
!! PARENTS
!!
!! CHILDREN
!! trimzero,write_num
!!
!! SOURCE
subroutine write_int_0D(inum,str,fmt)
!Arguments ------------------------------------
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'write_int_0D'
!End of the abilint section
integer,intent(in) :: inum
character(len=*),intent(in) :: fmt
character(len=*),intent(out) :: str
!Local variables-------------------------------
character(len=LEN(fmt)+2) :: formt
! *********************************************************************
formt='('//TRIM(fmt)//')'
write(str,formt) inum
str=ADJUSTL(str)
end subroutine write_int_0D
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/trimzero
!! NAME
!! trimzero
!!
!! FUNCTION
!! Deletes nonsignificant trailing zeroes from number string str. If number
!! string ends in a decimal point, one trailing zero is added.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!! m_fstrings
!!
!! CHILDREN
!! trimzero,write_num
!!
!! SOURCE
! NOT sure it will work
subroutine trimzero(str)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'trimzero'
!End of the abilint section
character(len=*),intent(inout) :: str
!Local variables-------------------------------
integer :: i,ipos,lstr
character :: ch
character(len=10) :: sexp
! *********************************************************************
ipos=SCAN(str,'eE')
if (ipos>0) then
sexp=str(ipos:)
str=str(1:ipos-1)
end if
lstr=LEN_TRIM(str)
do i=lstr,1,-1
ch=str(i:i)
if (ch=='0') CYCLE
if (ch=='.') then
str=str(1:i)//'0'
if (ipos>0) str=TRIM(str)//TRIM(sexp)
EXIT
end if
str=str(1:i)
EXIT
end do
if (ipos>0) str=TRIM(str)//TRIM(sexp)
end subroutine trimzero
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/writeq_rdp_0D
!! NAME
!! writeq_rdp_0D
!!
!! FUNCTION
!! Writes a string of the form = value to unit.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!! trimzero,write_num
!!
!! SOURCE
subroutine writeq_rdp_0D(unit,namestr,value,fmt)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'writeq_rdp_0D'
!End of the abilint section
real(dp),intent(in) :: value
integer,intent(in) :: unit
character(len=*),intent(in) :: fmt
character(len=*),intent(in) :: namestr
!Local variables-------------------------------
character(len=32) :: tempstr
! *********************************************************************
call write_num(value,tempstr,fmt)
call trimzero(tempstr)
write(unit,*)TRIM(namestr)//' = '//TRIM(tempstr)
end subroutine writeq_rdp_0D
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/writeq_int_0D
!! NAME
!! writeq_int_0D
!!
!! FUNCTION
!! Writes a string of the form = value to unit.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!! trimzero,write_num
!!
!! SOURCE
subroutine writeq_int_0D(unit,namestr,ivalue,fmt)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'writeq_int_0D'
!End of the abilint section
integer,intent(in) :: ivalue
integer,intent(in) :: unit
character(len=*),intent(in) :: namestr
character(len=*),intent(in) :: fmt
!Local variables-------------------------------
character(len=32) :: tempstr
! *********************************************************************
call write_num(ivalue,tempstr,fmt)
call trimzero(tempstr)
write(unit,*)TRIM(namestr)//' = '//TRIM(tempstr)
end subroutine writeq_int_0D
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/sjoin_2
!! NAME
!! sjoin_2
!!
!! FUNCTION
!! Joins two strings with a space separator except if first string is empty.
!!
pure function sjoin_2(str1,str2) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'sjoin_2'
!End of the abilint section
character(len=*),intent(in) :: str1,str2
character(len=LEN_TRIM(str1)+LEN_TRIM(str2)+1) :: ostr
! *********************************************************************
if (len_trim(str1) > 0) then
ostr=TRIM(str1)//" "//TRIM(str2)
else
ostr=TRIM(str2)
end if
end function sjoin_2
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/sjoin_3
!! NAME
!! sjoin_3
!!
!! FUNCTION
!! Joins three strings with a space separator.
!!
pure function sjoin_3(str1,str2,str3) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'sjoin_3'
!End of the abilint section
character(len=*),intent(in) :: str1,str2,str3
character(len=LEN_TRIM(str1)+LEN_TRIM(str2)+LEN_TRIM(str3)+2) :: ostr
! *********************************************************************
ostr = sjoin_2(sjoin_2(str1, str2), str3)
end function sjoin_3
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/sjoin_4
!! NAME
!! sjoin_4
!!
!! FUNCTION
!! Joins three strings with a space separator.
!!
pure function sjoin_4(str1,str2,str3,str4) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'sjoin_4'
!End of the abilint section
character(len=*),intent(in) :: str1,str2,str3,str4
character(len=LEN_TRIM(str1)+LEN_TRIM(str2)+LEN_TRIM(str3)+len_trim(str4)+3) :: ostr
! *********************************************************************
ostr = sjoin_2(str1, sjoin_3(str2, str3, str4))
end function sjoin_4
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/strcat_2
!! NAME
!! strcat_2
!!
!! FUNCTION
!! Returns two concatenated strings.
!!
pure function strcat_2(str1,str2) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'strcat_2'
!End of the abilint section
character(len=*),intent(in) :: str1,str2
character(len=LEN_TRIM(str1)+LEN_TRIM(str2)) :: ostr
! *********************************************************************
ostr=TRIM(str1)//TRIM(str2)
end function strcat_2
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/strcat_3
!! NAME
!! strcat_3
!!
!! FUNCTION
!! Concatenate 3 strings
!!
pure function strcat_3(str1, str2, str3) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'strcat_3'
!End of the abilint section
character(len=*),intent(in) :: str1,str2,str3
character(len=LEN_TRIM(str1)+LEN_TRIM(str2)+LEN_TRIM(str3)) :: ostr
! *********************************************************************
ostr = TRIM(str1)//TRIM(str2)//TRIM(str3)
end function strcat_3
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/strcat_4
!! NAME
!! strcat_3
!!
!! FUNCTION
!! Concatenate 4 strings
!!
pure function strcat_4(str1, str2, str3, str4) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'strcat_4'
!End of the abilint section
character(len=*),intent(in) :: str1,str2,str3,str4
character(len=LEN_TRIM(str1)+LEN_TRIM(str2)+LEN_TRIM(str3)+LEN_TRIM(str4)) :: ostr
! *********************************************************************
ostr = TRIM(str1)//TRIM(str2)//TRIM(str3)//TRIM(str4)
end function strcat_4
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/yesno
!! NAME
!! yesno
!!
!! FUNCTION
!! Convert boolean into "yes" or "no"
!!
character(len=3) pure function yesno(bool)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'yesno'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'atoi'
!End of the abilint section
!Arguments ------------------------------------
logical,intent(in) :: bool
! *********************************************************************
if (bool) then
yesno = "yes"
else
yesno = "no"
end if
end function yesno
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/atoi
!! NAME
!! atoi
!!
!! FUNCTION
!! Convert a string into a integer
!!
function atoi(string)
!Arguments ------------------------------------
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'atoi'
!End of the abilint section
integer :: atoi
character(len=*),intent(in) :: string
! *********************************************************************
read(string,*,err=10)atoi
return
10 write(std_out,*)"Error while trying to convert string to integer. string: ",trim(string)
end function atoi
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/itoa
!! NAME
!! itoa
!!
!! FUNCTION
!! Convert an integer into a string
!!
!! INPUTS
!! value=The integer
!!
!! PARENTS
!!
!! CHILDREN
!!
pure function itoa(value)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'itoa'
!End of the abilint section
integer,intent(in) :: value
character(len=22) :: itoa
! *********************************************************************
! len=22 is large enough to contain integer*8
write(itoa,"(i0)")value
itoa = ADJUSTL(itoa)
end function itoa
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/ftoa
!! NAME
!! ftoa
!!
!! FUNCTION
!! Convert an float into a string using format fmt (es16.6 if fmt is not given).
!!
!! PARENTS
!!
!! CHILDREN
!!
pure function ftoa(value,fmt)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'ftoa'
!End of the abilint section
implicit none
real(dp),intent(in) :: value
character(len=*),optional,intent(in) :: fmt
character(len=MAX_SLEN) :: ftoa
! *********************************************************************
if (present(fmt)) then
write(ftoa,quote(fmt))value
else
write(ftoa,"(es16.6)")value
end if
ftoa = ADJUSTL(ftoa)
end function ftoa
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/ktoa
!! NAME
!! ktoa
!!
!! FUNCTION
!! Convert an vector into a string using format fmt (es.16.6 if fmt is not given).
!!
!! PARENTS
!!
!! CHILDREN
!!
pure function ktoa(kpt,fmt)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'ktoa'
!End of the abilint section
real(dp),intent(in) :: kpt(3)
character(len=*),optional,intent(in) :: fmt
character(len=MAX_SLEN) :: ktoa
! *********************************************************************
if (present(fmt)) then
write(ktoa,quote(fmt))kpt
else
write(ktoa,"(a,3(es11.4,a))")"[",kpt(1),", ",kpt(2),", ",kpt(3),"]"
end if
ktoa = ADJUSTL(ktoa)
end function ktoa
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/ltoa_int
!! NAME
!! ltoa_int
!!
!! FUNCTION
!! Convert a list of integers into a string.
!!
!! PARENTS
!!
!! CHILDREN
pure function ltoa_int(list) result(str)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'ltoa_int'
!End of the abilint section
implicit none
integer,intent(in) :: list(:)
character(len=MAX_SLEN) :: str
!Local variables-------------------------------
integer :: ii,base,sz
character(len=MAX_SLEN) :: temp
! *********************************************************************
sz = size(list)
if (any(sz == [0, 1])) then
if (sz == 0) str = "[]"
if (sz == 1) write(str, "(a,i0,a)")"[",list(1),"]"
return
end if
str = ""; base = 1
do ii=1,sz
! Write to temp string and copy it to str if we have enough chars.
! Return if MAX_SLEN is too short.
if (ii == 1) then
write(temp, "(a,i0,a)")"[",list(1),","
else if (ii == sz) then
write(temp, "(i0,a)")list(1),"]"
else
write(temp, "(i0,a)")list(ii),","
end if
if (base + len_trim(temp) - 1 <= MAX_SLEN) then
str(base:) = trim(temp)
base = len_trim(str) + 1
else
return
end if
end do
end function ltoa_int
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/ltoa_dp
!! NAME
!! ltoa_dp
!!
!! FUNCTION
!! Convert a list of double precision numbers into a string.
!! fmt specifies the format to be used ("es13.4" by default)
!!
!! PARENTS
!!
!! CHILDREN
pure function ltoa_dp(list, fmt) result(str)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'ltoa_dp'
!End of the abilint section
implicit none
real(dp),intent(in) :: list(:)
character(len=*),optional,intent(in) :: fmt
character(len=MAX_SLEN) :: str
!Local variables-------------------------------
integer :: ii,base,sz
character(len=MAX_SLEN) :: temp,myfmt,fa
! *********************************************************************
myfmt = "es13.4"; if (present(fmt)) myfmt = fmt
sz = size(list)
if (any(sz == [0, 1])) then
if (sz == 0) str = "[]"
if (sz == 1) write(str, sjoin("(a,",myfmt,",a)")) "[",list(1),"]"
return
end if
str = ""; base = 1; fa = sjoin("(",myfmt,",a)")
do ii=1,sz
! Write to temp string and copy it to str if we have enough chars.
! Return if MAX_SLEN is too short.
if (ii == 1) then
write(temp, sjoin("(a,",myfmt,",a)")) "[",list(1),","
else if (ii == sz) then
write(temp, fa)list(1),"]"
else
write(temp, fa) list(ii),","
end if
if (base + len_trim(temp) - 1 <= MAX_SLEN) then
str(base:) = trim(temp)
base = len_trim(str) + 1
else
return
end if
end do
end function ltoa_dp
!!***
!----------------------------------------------------------------------
!!****f* m_fstring/basename
!! NAME
!! basename
!!
!! FUNCTION
!! Returns the final component of a pathname.
!!
!! INPUTS
!! string=The input string
!!
!! NOTES
!! * If the input string in not a valid path to a file (i.e not in the form foo/name)
!! a blank strink is returned
!! * We do a backward search becase we want to optimize the algorithm for Fortran strings.
!!
!! SOURCE
pure function basename(string)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'basename'
!End of the abilint section
character(len=*),intent(in) :: string
character(len=LEN_TRIM(string)) :: basename
!Local variables-------------------------------
integer :: ic,nch_trim,nch
!************************************************************************
nch =LEN (string)
nch_trim=LEN_TRIM(string)
ic = INDEX (TRIM(string), DIR_SEPARATOR, back=.TRUE.)
!write(*,*)'DEBUG ',TRIM(string),ic
if (ic >= 1 .and. ic <= nch_trim-1) then ! there is stuff after the separator.
basename = string(ic+1:nch_trim)
return
else if (ic==0 .or. ic == nch_trim+1) then ! no separator in string or zero length string,
basename = TRIM(string) ! return trimmed string.
return
else ! (ic == nch_trim) separator is the last char.
basename= BLANK ! This is not a valid path to a file, return blank.
return
end if
end function basename
!!***
!----------------------------------------------------------------------
!!****f* m_fstring/firstchar_0d
!! NAME
!! firstchar_0d
!!
!! FUNCTION
!! Return True if string starts with the specified character
!!
!! INPUTS
!! string=The string whose first character has to be cheched
!! ch=Character
!! [csens]=.TRUE. if comparison is done regardless of case. Defaults to .FALSE.
!!
!! PARENTS
!!
!! CHILDREN
!!
!!
!! SOURCE
pure function firstchar_0d(string,ch,csens) result(ans)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'firstchar_0d'
!End of the abilint section
logical :: ans
logical,optional,intent(in) :: csens
character(len=*),intent(in) :: string
character(len=1),intent(in) :: ch
!Local variables-------------------------------
logical :: my_csens
!************************************************************************
my_csens=.FALSE.; if (PRESENT(csens)) my_csens = csens
if (.not.my_csens) then
ans = ( string(1:1) == ch)
else
ans = ( toupper(string(1:1)) == toupper(ch))
end if
end function firstchar_0d
!!***
!----------------------------------------------------------------------
!!****f* m_fstring/firstchar_1d
!! NAME
!! firstchar_1d
!!
!! FUNCTION
!! Returns .TRUE. is the first character of the string belongs to a given list.
!!
!! INPUTS
!! string=The string whose first character has to be cheched
!! char_list=The list of characters.
!! [csens]=.TRUE. if comparison is done regardless of case. Defaults to .FALSE.
!!
!! PARENTS
!!
!! CHILDREN
!!
!!
!! SOURCE
pure function firstchar_1d(string,char_list,csens) result(ans)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'firstchar_1d'
!End of the abilint section
logical :: ans
logical,optional,intent(in) :: csens
character(len=*),intent(in) :: string
character(len=1),intent(in) :: char_list(:)
!Local variables-------------------------------
integer :: ii
logical :: my_csens
character(len=1) :: first_ch
!************************************************************************
my_csens=.FALSE.; if (PRESENT(csens)) my_csens = csens
first_ch = string(1:1)
ans=.FALSE.
if (.not.my_csens) then
do ii=1,SIZE(char_list)
ans = ( first_ch == char_list(ii) ); if (ans) EXIT
end do
else
do ii=1,SIZE(char_list)
ans = ( toupper(first_ch) == toupper(char_list(ii)) ); if (ans) EXIT
end do
end if
end function firstchar_1d
!!***
!----------------------------------------------------------------------
!!****f* m_fstring/startswith
!! NAME
!! startswith
!!
!! FUNCTION
!! Returns .TRUE. is the string starts with the specified prefix.
!!
!! SOURCE
pure function startswith(string, prefix) result(ans)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'startswith'
!End of the abilint section
logical :: ans
character(len=*),intent(in) :: string
character(len=*),intent(in) :: prefix
!Local variables-------------------------------
integer :: ii,lenstr,lenpre
!************************************************************************
ans = .False.
lenstr = len_trim(string); lenpre = len_trim(prefix)
if (lenpre > lenstr) return
do ii=1,lenpre
if (prefix(ii:ii) /= string(ii:ii)) return
end do
ans = .True.
end function startswith
!!***
!----------------------------------------------------------------------
!!****f* m_fstring/endswith
!! NAME
!! endswith
!!
!! FUNCTION
!! Returns .TRUE. is the string ends with the specified suffix
!!
!! SOURCE
pure function endswith(string, suffix) result(ans)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'endswith'
!End of the abilint section
logical :: ans
character(len=*),intent(in) :: string
character(len=*),intent(in) :: suffix
!Local variables-------------------------------
integer :: ii,p,lenstr,lensuf
!************************************************************************
ans = .False.
lenstr = len_trim(string); lensuf = len_trim(suffix)
if (lensuf > lenstr) return
do ii=1,lensuf
p = lenstr - lensuf + ii
if (suffix(ii:ii) /= string(p:p)) return
end do
ans = .True.
end function endswith
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/indent
!! NAME
!! indent
!!
!! FUNCTION
!! Indent text
!!
!! INPUTS
!! istr=Input string
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
pure function indent(istr) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'indent'
!End of the abilint section
character(len=*),intent(in) :: istr
character(len=len(istr)*4+4) :: ostr
!Local variables-------------------------------
integer,parameter :: n=4 ! ostr is large enough to allocate all the possible indentations.
integer :: ii,jj,kk
character(len=1) :: ch
! *********************************************************************
ostr = " "
jj = n
do ii=1,LEN_TRIM(istr)
ch = istr(ii:ii)
jj = jj + 1
if (ch == NCHAR) then
ostr(jj:jj) = NCHAR
do kk=jj+1,jj+n
ostr(kk:kk) = " "
end do
jj = jj+n
else
ostr(jj:jj) = ch
end if
end do
!ostr(jj+1:) = "H"
end function indent
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/prep_dash
!! NAME
!! prep_dash
!!
!! FUNCTION
!! Prepend `-` to each line in a string.
!!
!! INPUTS
!! istr=Input string
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
pure function prep_dash(istr) result(ostr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'prep_dash'
!End of the abilint section
character(len=*),intent(in) :: istr
character(len=2*len(istr)) :: ostr
!Local variables-------------------------------
integer :: ii,jj
character(len=1) :: ch
! *********************************************************************
ostr = ""
jj = 1; ostr(jj:jj) = "-"
!jj = 0
do ii=1,LEN_TRIM(istr)
ch = istr(ii:ii)
jj = jj + 1
if (ch == ch10) then
ostr(jj:jj) = ch10
ostr(jj+1:jj+1) = "-"
jj = jj+1
else
ostr(jj:jj) = ch
end if
end do
!ostr(jj+1:) = "H"
end function prep_dash
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/int2char4
!! NAME
!! int2char4
!!
!! FUNCTION
!! Convert an integer number to ("2") a character(len=*)
!! with trailing zeros if the number is <=9999.
!! Exemple : 123 will be mapped to "0123" ; 12345 will be mapped to "12345"
!! Makes sure that the integer fits the string length
!! (ex.: between 0 and 99999 if the string is a character(len=5)).
!!
!! INPUTS
!! iint=integer to be converted
!!
!! OUTPUT
!! string=character string ('####...' if error)
!!
!! PARENTS
!! aim,anaddb,dtfil_init1,gaus_dos,get_all_gkq,iofn1,m_atprj,m_green
!! m_io_redirect,m_phonon_supercell,m_self,mrgscr,optic,pawmkaewf
!! prtfatbands,read_wfrspa,scfcv,tetrahedron
!!
!! CHILDREN
!!
!! SOURCE
pure subroutine int2char4(iint,string)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'int2char4'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: iint
character(len=*),intent(out) :: string
!Local variables-------------------------------
integer :: lenstr
! *************************************************************************
lenstr=min(len(string),25)
if(iint<0 .or. iint>10._dp**(lenstr-1))then
string=repeat('#',lenstr)
return
end if
if(iint<10)then
write(string,'("000",i1)')iint
else if(iint<100)then
write(string,'("00",i2)')iint
else if(iint<1000)then
write(string,'("0",i3)')iint
else if(iint<10000)then
write(string,'(i4)')iint
else if(iint<1.0d5)then
write(string,'(i5)')iint
else if(iint<1.0d6)then
write(string,'(i6)')iint
else if(iint<1.0d7)then
write(string,'(i7)')iint
else if(iint<1.0d8)then
write(string,'(i8)')iint
else if(iint<1.0d9)then
write(string,'(i9)')iint
else if(iint<1.0d9)then
write(string,'(i10)')iint
else
string=repeat('#',lenstr)
end if
end subroutine int2char4
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/int2char10
!! NAME
!! int2char10
!!
!! FUNCTION
!! Convert a positive integer number (zero included) to a character(len=10),
!! with blanks to COMPLETE the string.
!! Exemple : 1234 will be mapped to "1234 "
!! Makes sure that the integer is between 0 and 9 999 999 999
!! Should be enough for integer*4
!!
!! INPUTS
!! iint=integer to be converted
!!
!! OUTPUT
!! string=character string ('##########' if error)
!!
!! PARENTS
!! handle_ncerr,m_esymm,m_dfti,m_dyson_solver,m_qparticles,m_wfd
!! prt_cif,wffile
!!
!! CHILDREN
!!
!! SOURCE
pure subroutine int2char10(iint,string)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'int2char10'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: iint
character(len=10),intent(out) :: string
! *************************************************************************
!Note the use of floating numbers instead of large integers, for portability
if(iint<0 .or. iint>=1.d10)then
string='####'
return
end if
if(iint<10)then
write(string,'(i1,9x)')iint
else if(iint<100)then
write(string,'(i2,8x)')iint
else if(iint<1.0d3)then
write(string,'(i3,7x)')iint
else if(iint<1.0d4)then
write(string,'(i4,6x)')iint
else if(iint<1.0d5)then
write(string,'(i5,5x)')iint
else if(iint<1.0d6)then
write(string,'(i6,4x)')iint
else if(iint<1.0d7)then
write(string,'(i7,3x)')iint
else if(iint<1.0d8)then
write(string,'(i8,2x)')iint
else if(iint<1.0d9)then
write(string,'(i9,1x)')iint
else
write(string,'(i10)')iint
end if
end subroutine int2char10
!!***
!----------------------------------------------------------------------
!!****f* m_fstrings/char_count
!! NAME
!! chcount
!!
!! FUNCTION
!! Count the occurrences of a character in a string.
!!
!! PARENTS
!!
!! SOURCE
integer pure function char_count(string, char)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'char_count'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
character(len=*),intent(in) :: string
character(len=1),intent(in) :: char
integer :: i
! *************************************************************************
char_count = 0
do i=1,len(string)
if (string(i:i) == char) char_count = char_count + 1
end do
end function char_count
!----------------------------------------------------------------------
END MODULE m_fstrings
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_io_tools.F90 0000664 0000000 0000000 00000113673 13701103005 0021035 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/m_io_tools
!! NAME
!! m_io_tools
!!
!! FUNCTION
!! This module contains basic tools to deal with Fortran IO
!!
!! COPYRIGHT
!! Copyright (C) 2008-2016 ABINIT group (MG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
MODULE m_io_tools
use defs_basis
implicit none
private
public :: get_unit ! Get a free unit if no argument is specified or report the unit associated to a file name
public :: file_exists ! Return .TRUE. if file exists.
public :: delete_file ! Delete a file if present.
public :: is_open ! .TRUE. if file is open
public :: is_connected ! .TRUE. if file is connected to a logical unit number
public :: prompt ! Simple prompt
public :: read_line ! Read line from unit ignoring blank lines and deleting comments beginning with !
public :: flush_unit ! Wrapper to the intrinsic flush routine, not implemented by every compiler
public :: pick_aname ! Returns the name of a non-existent file to be used for temporary storage.
public :: isncfile ! .TRUE. if we have a NETCDF file.
public :: iomode_from_fname ! Automatic selection of the IO mode based on the file extension.
public :: iomode2str ! Convert iomode to string
public :: mvrecord ! Moves forward or backward in a Fortran binary file by nn records.
public :: open_file ! Helper function to open a file in sequential mode with improved error handling.
public :: close_unit ! Helper function to close a Fortran unit with improved error handling.
public :: write_lines ! split a string in lines and output the text to the specified unit
public :: lock_and_write ! Write a string to a file with locking mechanism.
public :: num_opened_units ! Return the number of opened units.
public :: show_units ! Print info on the logical units.
interface get_unit
module procedure get_free_unit
module procedure get_unit_from_fname
end interface
interface is_open
module procedure is_open_unit
module procedure is_open_fname
end interface
interface prompt
module procedure prompt_int0D
module procedure prompt_rdp0D
module procedure prompt_string
module procedure prompt_int1D
module procedure prompt_int2D
module procedure prompt_rdp1D
module procedure prompt_rdp2D
end interface
integer,parameter :: STDIN=std_in
integer,parameter :: STDOUT=std_out_default
integer,parameter :: MIN_UNIT_NUMBER=10 ! Fortran does not define the range for logical unit numbers (they not be negative)
#ifdef FC_NAG
integer,parameter :: MAX_UNIT_NUMBER=64 ! There's a serious problem in Nag6.0. In principle
! Maximum unit number: 2147483647
#else
integer,parameter :: MAX_UNIT_NUMBER=1024 ! The following values should be safe
#endif
integer,parameter :: IO_MAX_LEN=500
character(len=1),parameter :: BLANK=' '
! === For Interactive sessions ===
integer,parameter :: IO_EOT=-1 ! End of transmission i.e CTRL+D
character(len=4),parameter :: PS1='>>> '
character(len=4),parameter :: PS2='??? '
integer,parameter :: IO_NO_AVAILABLE_UNIT =-1 ! No units are available for Fortran I/O
integer,parameter :: IO_FILE_NOT_ASSOCIATED=-2 ! File is not associated with any unit
!integer,save,public ABI_PROTECTED :: IO_MODE_DEFAULT=-1
CONTAINS !===========================================================
!!***
!!****f* m_io_tools/get_unit
!! NAME
!! get_unit
!!
!! FUNCTION
!! Obtain a logical Fortran unit.
!! A free unit is reported if no argument is specified.
!! If the file name is supplied, the function reports the unit number
!! associated to the file
!! Note that GET_UNIT assumes that units 0, 5, 6 (stderr, stdin, std_out)
!! are special, and will never return those values.
!!
!! TODO
!! One should define an abinit-specific function with a list of reserved units!
!!
!! OUTPUT
!! The unit number (free unit or unit associated to the file)
!! Raises:
!! IO_NO_AVAILABLE_UNIT if no logical unit is free (!)
!! IO_FILE_NOT_ASSOCIATED if the file is not linked to a logical unit
!!
!! PARENTS
!!
!! SOURCE
integer function get_free_unit()
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_free_unit'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_free_unit'
!End of the abilint section
!Local variables-------------------------------
integer :: iunt
logical :: isopen
! *********************************************************************
do iunt=MAX_UNIT_NUMBER,MIN_UNIT_NUMBER,-1
if (any(iunt == [std_err, std_in, std_out])) cycle
inquire(unit=iunt, opened=isopen)
if (.not.isopen) then
get_free_unit = iunt; return
end if
end do
get_free_unit = IO_NO_AVAILABLE_UNIT
end function get_free_unit
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/get_unit_from_fname
!! NAME
!! get_unit_from_fname
!!
!! FUNCTION
!! Returns the unit number associated to an open file whose name is fname.
!! If the file is not connected to an unit number, returns IO_FILE_NOT_ASSOCIATED
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! SOURCE
integer function get_unit_from_fname(fname)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_unit_from_fname'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_unit_from_fname'
!End of the abilint section
!Arguments ------------------------------------
character(len=*),intent(in) :: fname
!Local variables-------------------------------
integer :: unit
! *********************************************************************
inquire(file=fname,number=unit)
get_unit_from_fname=unit
if (unit==-1) get_unit_from_fname=IO_FILE_NOT_ASSOCIATED
end function get_unit_from_fname
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/file_exists
!! NAME
!! file_exists
!!
!! FUNCTION
!! Return .TRUE. if file existent (function version of inquire).
!!
!! INPUTS
!! fname=The name of the file.
!!
!! PARENTS
!!
!! SOURCE
logical function file_exists(fname)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'file_exists'
!End of the abilint section
character(len=*),intent(in) :: fname
! *********************************************************************
inquire(file=fname,exist=file_exists)
end function file_exists
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/delete_file
!! NAME
!! delete_file
!!
!! FUNCTION
!! Delete a file if present.
!!
!! INPUTS
!! fname=The name of the file.
!!
!! OUTPUT
!! ierr=Non-zero value indicates that a problem occured.
!! 111 = To signal that the file does not exist.
!! 112 = File exist, is open but no associated unit is found!
!! Other values are system-dependent as the value is returned by a open or close
!! instruction.
!!
!! SIDE EFFECTS
!! The specified file is deleted.
!!
!! PARENTS
!! abinit,ioprof,m_io_redirect,m_nctk,m_wfk,mlwfovlp
!!
!! CHILDREN
!!
!! SOURCE
subroutine delete_file(fname,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'delete_file'
!End of the abilint section
integer,intent(out) :: ierr
character(len=*),intent(in) :: fname
!Local variables-------------------------------
integer :: tmp_unt
logical :: exists
! *********************************************************************
ierr=0
inquire(file=fname,exist=exists)
if (.not.exists) then
ierr=111
write(std_out,*)" Asked to delete not existent file: ",TRIM(fname)
RETURN
end if
if (is_open_fname(fname)) then
tmp_unt = get_unit_from_fname(fname)
if ( tmp_unt == IO_FILE_NOT_ASSOCIATED ) then
write(std_out,*) "File is opened but no associated unit found!"
ierr=112
RETURN
end if
close(tmp_unt)
else
tmp_unt = get_unit()
end if
! Now close the file.
open(unit=tmp_unt,file=trim(fname),status="OLD",iostat=ierr)
if (ierr==0) close(unit=tmp_unt,status="DELETE",iostat=ierr)
end subroutine delete_file
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/is_connected
!! NAME
!! is_connected
!!
!! FUNCTION
!! Returns .TRUE. if unit is connected to fname.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! SOURCE
logical function is_connected(unit,fname)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'is_connected'
!End of the abilint section
integer,intent(in) :: unit
character(len=*),intent(in) :: fname
!Local variables-------------------------------
integer :: unt_found
logical :: isopen
! *********************************************************************
inquire(file=fname,number=unt_found,opened=isopen)
is_connected=(isopen.and.(unt_found==unit))
end function is_connected
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/is_open
!! NAME
!! is_open
!!
!! FUNCTION
!! Returns .TRUE. if unit is associated to an open file.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! SOURCE
logical function is_open_unit(unit)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'is_open_unit'
!End of the abilint section
integer,intent(in) :: unit
! *********************************************************************
inquire(unit=unit,opened=is_open_unit)
end function is_open_unit
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/is_open_fname
!! NAME
!! is_open_fname
!!
!! FUNCTION
!! Returns .TRUE. if the file name fname is open.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! SOURCE
logical function is_open_fname(fname)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'is_open_fname'
!End of the abilint section
character(len=*),intent(in) :: fname
! *********************************************************************
inquire(file=fname,opened=is_open_fname)
end function is_open_fname
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/prompt_int0D
!! NAME
!! prompt_int0D
!!
!! FUNCTION
!! A primitive prompt. Writes msg on STDOUT and reads the value entered by the user.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine prompt_int0D(msg,ivalue)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'prompt_int0D'
!End of the abilint section
character(len=*),intent(in) :: msg
integer,intent(out) :: ivalue
!Local variables-------------------------------
integer :: ios
character(len=4) :: PS
! *********************************************************************
ios=-1 ; PS=PS1
do while (ios/=0)
write(STDOUT,'(a)',ADVANCE='NO')PS//TRIM(msg)//BLANK
call flush_unit(STDOUT)
read(STDIN,*,IOSTAT=ios)ivalue
if (ios==IO_EOT) then
call prompt_exit()
endif
PS=PS2
end do
write(STDOUT,*)
end subroutine prompt_int0D
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/prompt_rdp0d
!! NAME
!! prompt_rdp0d
!!
!! FUNCTION
!! A primitive prompt. Writes msg on STDOUT and reads the value entered by the user.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine prompt_rdp0D(msg,rvalue)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'prompt_rdp0D'
!End of the abilint section
character(len=*),intent(in) :: msg
real(dp),intent(out) :: rvalue
!Local variables-------------------------------
integer :: ios
character(len=4) :: PS
! *********************************************************************
ios=-1 ; PS=PS1
do while (ios/=0)
write(STDOUT,'(a)',ADVANCE='NO')PS//TRIM(msg)//BLANK
call flush_unit(STDOUT)
read(STDIN,*,IOSTAT=ios)rvalue
if (ios==IO_EOT) then
call prompt_exit()
endif
PS=PS2
end do
write(STDOUT,*)
end subroutine prompt_rdp0D
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/prompt_string
!! NAME
!! prompt_string
!!
!! FUNCTION
!! A primitive prompt. Writes msg on STDOUT and reads the value entered by the user.
!! If strip_comment is True (default), all the characters after "#" or "!" are ignored.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine prompt_string(msg,string,strip_comment)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'prompt_string'
!End of the abilint section
character(len=*),intent(in) :: msg
logical,optional,intent(in) :: strip_comment
character(len=*),intent(out) :: string
!Local variables-------------------------------
integer :: ios,ic
logical :: do_strip
character(len=4) :: PS
!character(len=len(string)) :: tmps
! *********************************************************************
do_strip = .True.; if (present(strip_comment)) do_strip = strip_comment
ios=-1 ; PS=PS1
do while (ios/=0)
write(STDOUT,'(a)',ADVANCE='NO')PS//TRIM(msg)//BLANK
call flush_unit(STDOUT)
read(STDIN,'(a)',IOSTAT=ios)string
if (ios==IO_EOT) call prompt_exit()
PS=PS2
end do
write(STDOUT,*)
if (do_strip) then
ic = INDEX(string, "#"); if (ic /= 0) string(:) = string(:ic-1)
ic = INDEX(string, "!"); if (ic /= 0) string(:) = string(:ic-1)
end if
end subroutine prompt_string
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/prompt_int1D
!! NAME
!! prompt_int1D
!!
!! FUNCTION
!! A primitive prompt. Writes msg on STDOUT and reads the value entered by the user.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine prompt_int1D(msg,ivect)
!Arguments ------------------------------------
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'prompt_int1D'
!End of the abilint section
character(len=*),intent(in) :: msg
integer,intent(out) :: ivect(:)
!Local variables-------------------------------
integer :: ios
character(len=4) :: PS
! *********************************************************************
ios=-1 ; PS=PS1
do while (ios/=0)
write(STDOUT,'(a)',ADVANCE='NO')PS//TRIM(msg)//BLANK
call flush_unit(STDOUT)
read(STDIN,*,IOSTAT=ios)ivect(:)
if (ios==IO_EOT) then
call prompt_exit()
endif
PS=PS2
end do
write(STDOUT,*)
end subroutine prompt_int1D
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/prompt_int2D
!! NAME
!! prompt_int2d
!!
!! FUNCTION
!! A primitive prompt. Writes msg on STDOUT and reads the value entered by the user.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine prompt_int2D(msg,iarr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'prompt_int2D'
!End of the abilint section
character(len=*),intent(in) :: msg
integer,intent(out) :: iarr(:,:)
!Local variables-------------------------------
integer :: ios
character(len=4) :: PS
! *********************************************************************
ios=-1 ; PS=PS1
do while (ios/=0)
write(STDOUT,'(a)',ADVANCE='NO')PS//TRIM(msg)//BLANK
call flush_unit(STDOUT)
read(STDIN,*,IOSTAT=ios)iarr(:,:)
if (ios==IO_EOT) then
call prompt_exit()
endif
PS=PS2
end do
write(STDOUT,*)
end subroutine prompt_int2D
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/prompt_rdp1D
!! NAME
!! prompt_rdp1D
!!
!! FUNCTION
!! A primitive prompt. Writes msg on STDOUT and reads the value entered by the user.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine prompt_rdp1D(msg,rvect)
!Arguments ------------------------------------
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'prompt_rdp1D'
!End of the abilint section
character(len=*),intent(in) :: msg
real(dp),intent(out) :: rvect(:)
character(len=4) :: PS
!Local variables-------------------------------
integer :: ios
! *********************************************************************
ios=-1 ; PS=PS1
do while (ios/=0)
write(STDOUT,'(a)',ADVANCE='NO')PS//TRIM(msg)//BLANK
call flush_unit(STDOUT)
read(STDIN,*,IOSTAT=ios)rvect(:)
if (ios==IO_EOT) then
call prompt_exit()
endif
PS=PS2
end do
write(STDOUT,*)
end subroutine prompt_rdp1D
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/prompt_rdp2D
!! NAME
!! prompt_rdp2D
!!
!! FUNCTION
!! A primitive prompt. Writes msg on STDOUT and reads the value entered by the user.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine prompt_rdp2D(msg,rarr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'prompt_rdp2D'
!End of the abilint section
character(len=*),intent(in) :: msg
real(dp),intent(out) :: rarr(:,:)
!Local variables-------------------------------
integer :: ios
character(len=4) :: PS
! *********************************************************************
ios=-1 ; PS=PS1
do while (ios/=0)
write(STDOUT,'(a)',ADVANCE='NO')PS//TRIM(msg)//BLANK
call flush_unit(STDOUT)
read(STDIN,*,IOSTAT=ios)rarr(:,:)
if (ios==IO_EOT) then
call prompt_exit()
endif
PS=PS2
end do
write(STDOUT,*)
end subroutine prompt_rdp2D
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/prompt_exit
!! NAME
!! prompt_exit
!!
!! FUNCTION
!! A primitive prompt. Writes msg on STDOUT and reads the value entered by the user.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!! m_io_tools
!!
!! CHILDREN
!!
!! SOURCE
subroutine prompt_exit()
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'prompt_exit'
!End of the abilint section
integer,parameter :: NASK=5
integer :: ios,iask
character(len=IO_MAX_LEN) :: ans
! *********************************************************************
write(STDOUT,*)
ios=-1 ; iask=0
do while (ios/=0.or.(ans/='y'.or.ans/='n'))
iask=iask+1
write(STDOUT,'(a)')' Do you really want to exit (y/n)? '
call flush_unit(STDOUT)
read(STDIN,*,IOSTAT=ios)ans
if (ans=='y'.or.iask>NASK) STOP
if (ans=='n') RETURN
end do
end subroutine prompt_exit
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/read_line
!! NAME
!! read_line
!!
!! FUNCTION
!! Reads line from unit=std_in_ or unit if specified, ignoring blank lines
!! and deleting comments beginning with !
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine read_line(line,ios,unit,comment)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'read_line'
!End of the abilint section
character(len=*),intent(out):: line
character(len=1),optional,intent(in) :: comment
integer,optional,intent(in) :: unit
integer,intent(out) :: ios
!Local variables-------------------------------
integer :: ipos,unt
! *********************************************************************
unt=STDIN ; if (PRESENT(unit)) unt=unit
do
read(unt,'(a)',iostat=ios) line ! read input line
if (ios/=0) RETURN
line=ADJUSTL(line)
if (PRESENT(comment)) then
ipos=INDEX(line,comment)
if (ipos==1) CYCLE
if (ipos/=0) line=line(:ipos-1)
end if
if (LEN_TRIM(line)/=0) EXIT
end do
end subroutine read_line
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/flush_unit
!! NAME
!! flush_unit
!!
!! FUNCTION
!! Wrapper for the standard flush_unit routine
!!
!! INPUTS
!! unit=Fortran logical Unit number
!!
!! OUTPUT
!!
!! NOTES
!! Available only if the compiler implements this intrinsic procedure.
!!
!! PARENTS
!! abinit,anaddb,bsepostproc,cchi0,cchi0q0,cut3d,fftprof,impurity_solve
!! m_errors,m_hdr,m_io_redirect,m_io_tools,m_matlu,m_shirley,m_xc_vdw
!! mrgddb,mrggkk,mrgscr,optic,pawmkaewf,prep_calc_ucrpa,qmc_prep_ctqmc
!! scprqt,vdw_kernelgen,vtorho,wrtout
!!
!! CHILDREN
!!
!! SOURCE
subroutine flush_unit(unit)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'flush_unit'
!End of the abilint section
integer,intent(in) :: unit
!Local variables-------------------------------
logical :: isopen
!************************************************************************
if (unit == dev_null) return
inquire(unit=unit,opened=isopen)
!FLUSH on unconnected unit is illegal: F95 std., 9.3.5.
#if defined HAVE_FC_FLUSH
if (isopen) then
call flush(unit)
endif
#elif defined HAVE_FC_FLUSH_
if (isopen) then
call flush_(unit)
end if
#endif
end subroutine flush_unit
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/pick_aname
!! NAME
!! pick_aname
!!
!! FUNCTION
!! Returns the name of a non-existent file to be used for temporary storage.
!!
!! PARENTS
!!
!! SOURCE
function pick_aname() result(aname)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'pick_aname'
!End of the abilint section
character(len=fnlen) :: aname
!Local variables-------------------------------
integer :: ii,spt,ept
real(dp) :: xrand(fnlen)
!************************************************************************
aname="__TMP_FILE__"
spt=LEN(aname); ept=spt
do while (file_exists(aname))
call RANDOM_NUMBER(xrand(spt:ept))
xrand(spt:ept) = 64+xrand(spt:ept)*26
do ii=spt,ept
aname(ii:ii) = ACHAR(NINT(xrand(ii)))
end do
ept = MIN(ept+1,fnlen)
end do
end function pick_aname
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/isncfile
!! NAME
!! isncfile
!!
!! FUNCTION
!! Return .TRUE. if fname is a NETCDF file.
!!
!! INPUTS
!! fname(len=*)=The name of the file to be tested.
!!
!! NOTES
!! The idea is extremely simple: a NETCDF file terminates with ".nc".
!! Obviously this approach is not bulletproof but it will work
!! provided that we continue to append the ".nc" string to any NETCDF
!! file produced by abinit.
!!
!! PARENTS
!!
!! SOURCE
pure logical function isncfile(fname)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'isncfile'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
character(len=*),intent(in) :: fname
!Local variables-------------------------------
!scalars
integer :: ic,nch_trim
! *************************************************************************
nch_trim=LEN_TRIM(fname)
ic = INDEX (TRIM(fname), ".", back=.TRUE.)
isncfile=.FALSE.
if (ic >= 1 .and. ic <= nch_trim-1) then ! there is stuff after the .
isncfile = (fname(ic+1:nch_trim)=="nc")
end if
end function isncfile
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/iomode_from_fname
!! NAME
!! iomode_from_fname
!!
!! FUNCTION
!! Automatic selection of the IO mode based on the file extension.
!!
!! INPUTS
!! fname = Name of the file.
!!
!! NOTES
!! if fname has extension '.nc', IO_MODE_ETSF is used
!! else:
!! IO_MODE_MPI if available
!! IO_MODE_FORTRAN if HAVE_MPI_IO is not defined.
!!
!! PARENTS
!!
!! SOURCE
pure function iomode_from_fname(fname) result(iomode)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'iomode_from_fname'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
character(len=*),intent(in) :: fname
integer :: iomode
! *************************************************************************
if (isncfile(fname)) then
iomode = IO_MODE_ETSF
else
#ifdef HAVE_MPI_IO
iomode = IO_MODE_MPI
#else
iomode = IO_MODE_FORTRAN
#endif
!if (IO_MODE_DEFAULT /= -1) iomode = IO_MODE_DEFAULT
end if
end function iomode_from_fname
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/iomode2str
!! NAME
!! iomode2str
!!
!! FUNCTION
!! Convert iomode to string
!!
!! PARENTS
!!
!! SOURCE
pure function iomode2str(iomode)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'iomode2str'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
character(len=48) :: iomode2str
integer,intent(in) :: iomode
! *************************************************************************
select case (iomode)
case (IO_MODE_FORTRAN_MASTER)
iomode2str = "IO_MODE_FORTRAN_MASTER"
case (IO_MODE_FORTRAN)
iomode2str = "IO_MODE_FORTRAN"
case (IO_MODE_MPI)
iomode2str = "IO_MODE_MPI"
case (IO_MODE_NETCDF)
iomode2str = "IO_MODE_NETCDF"
case (IO_MODE_ETSF)
iomode2str = "IO_MODE_ETSF"
case default
iomode2str = "Unknown!"
end select
end function iomode2str
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/mvrecord
!! NAME
!! mvrecord
!!
!! FUNCTION
!! This subroutine moves forward or backward in a Fortran binary file by nn records.
!!
!! INPUTS
!! funt= Fortran file unit number
!! nrec=number of records
!!
!! OUTPUT
!! ierr=error code
!!
!! TODO
!! One should treat the possible errors of backspace
!!
!! PARENTS
!! m_wffile,m_wfk
!!
!! CHILDREN
!!
!! SOURCE
subroutine mvrecord(funt,nrec,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'mvrecord'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: funt,nrec
integer,intent(out) :: ierr
!Local variables-------------------------------
!scalars
integer :: irec
! *************************************************************************
ierr = 0
if (nrec > 0) then ! Move forward nrec records
do irec=1,nrec
read(funt,iostat=ierr)
if (ierr /= 0) EXIT
end do
else if (nrec < 0) then ! Move backward nrec records
do irec=1,-nrec
backspace (unit=funt,iostat=ierr)
if (ierr /= 0) EXIT
end do
end if
end subroutine mvrecord
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/open_file
!! NAME
!! open_file
!!
!! FUNCTION
!! Open a file in sequential mode and associate it to the unit number number.
!! The main differences wrt the intrinsic open:
!!
!! * Function statement that returns the value of iostat
!! * Emulate iomsg (F2003)
!! * Accepts either unit (user-specified unit number, input) or
!! newunit (free unit not associated to any file, output).
!! The two options are mutually exclusive.
!!
!! See Fortran intrinsic for a more detailed description of the variables
!!
!! OUTPUT
!! iostat=Exit status
!! iomsg=Error message
!!
!! PARENTS
!!
!! SOURCE
function open_file(file,iomsg,unit,newunit,form,status,action) result(iostat)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'open_file'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
character(len=*),intent(in) :: file
character(len=*),optional,intent(in) :: form,status,action
character(len=*),intent(out) :: iomsg
integer,optional,intent(in) :: unit
integer,optional,intent(out) :: newunit
integer :: iostat
!Local variables-------------------------------
!scalars
character(len=500) :: my_form,my_status,my_action,msg
! *************************************************************************
my_form = "formatted"; if (present(form)) my_form = form
my_status = "unknown"; if (present(status)) my_status = status
my_action = "readwrite"; if (present(action)) my_action = action ! default is system dependent. Enforce RW mode
iomsg = "" ! iomsg is not changed if open succeeds
if (present(unit)) then
open(file=trim(file),unit=unit,form=my_form,status=my_status,access="sequential",iostat=iostat, iomsg=iomsg)
if (present(newunit)) iostat = -666 ! wrong call
else if (present(newunit)) then
! Get free unit (emulate newunit of F2008)
newunit = get_unit()
open(file=trim(file),unit=newunit,form=my_form,status=my_status,access="sequential",iostat=iostat, iomsg=iomsg)
if (present(unit)) iostat = -666 ! wrong call
else
iomsg = "Either unit or newunit must be specified"
iostat = -1
end if
if (iostat /= 0) then
write(msg, "(a,i0,2a)")"Fortran open returned iostat ",iostat," while opening: "//trim(file)
iomsg = trim(msg)//ch10//"IOMSG: "//trim(iomsg)
end if
end function open_file
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/close_unit
!! NAME
!! close_unit
!!
!! FUNCTION
!! close a Fortran unit
!! The main differences wrt the intrinsic close:
!!
!! * Function statement that returns the value of iostat
!! * Emulate iomsg (F2003)
!!
!! See Fortran intrinsic for a more detailed description of the variables
!!
!! OUTPUT
!! iostat=Exit status
!! iomsg=Error message
!!
!! PARENTS
!!
!! SOURCE
function close_unit(unit,iomsg,status) result(iostat)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'close_unit'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(inout) :: unit
character(len=*),optional,intent(in) :: status
character(len=*),intent(out) :: iomsg
integer :: iostat
!Local variables-------------------------------
character(len=500) :: msg
! *************************************************************************
iomsg = "" ! iomsg is not changed if close succeeds
if (.not.present(status)) then ! Use Fortran default e.g delete for scratch files.
#ifdef HAVE_FC_IOMSG
close(unit=unit,iostat=iostat,iomsg=iomsg)
#else
close(unit=unit,iostat=iostat)
#endif
else
#ifdef HAVE_FC_IOMSG
close(unit=unit,iostat=iostat,status=status,iomsg=iomsg)
#else
close(unit=unit,iostat=iostat,status=status)
#endif
end if
! TODO: Add more info for example the filename.
if (iostat /= 0) then
write(msg,'(2(a,i0),a)')"Fortran close returned iostat ",iostat," while closing unit: ",unit,ch10
iomsg = trim(msg)//ch10//"IOMSG: "//trim(msg)
end if
end function close_unit
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/write_lines
!! NAME
!! write_lines
!!
!! FUNCTION
!! This routine receives a string, split the message in lines according to the
!! ch10 character and output the text to the specified unit
!!
!! INPUTS
!! unit=unit number for writing
!! message=(character(len=*)) message to be written
!!
!! OUTPUT
!! Only writing.
!!
!! PARENTS
!! m_io_tools,wrtout
!!
!! CHILDREN
!!
!! SOURCE
subroutine write_lines(unit,message)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'write_lines'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: unit
character(len=*),intent(in) :: message
!Local variables-------------------------------
!scalars
integer :: msg_size,ii,jj,rtnpos
!******************************************************************
msg_size = len_trim(message)
if (msg_size == 0) then
write(unit,*)
return
end if
! Here, split the message, according to the char(10) characters (carriage return).
! This technique is portable accross different OS.
rtnpos = index(message,ch10)
if (rtnpos == 0) then
write(unit,"(a)")message(1:msg_size)
return
end if
ii = 1; jj = rtnpos
do
if (ii == jj) then
write(unit,*)
else
write(unit, '(a)' ) message(ii:jj-1)
end if
ii = jj + 1
if (ii > msg_size) exit
jj = index(message(ii:msg_size),ch10)
if (jj == 0) then
! Will write the last line at the next iteration and exit .
jj = msg_size + 1
else
jj = jj + ii - 1
end if
!write(*,*)"ii, jj, msg_size",ii, jj, msg_size
end do
! This is needed to preserve the od behaviour: a ch10 at the
! end of the string was causing an extra newline!
if (message(msg_size:msg_size) == ch10) write(unit,*)
end subroutine write_lines
!!***
!!****f* m_io_tools/lock_and_write
!! NAME
!! lock_and_write
!!
!! FUNCTION
!! Writes a string to filename with locking mechanism.
!!
!! INPUTS
!! filename: Name of the file.
!! string: Input string.
!! ierr: Exit status, 0 is string has been written to filename.
!!
!! PARENTS
!! m_errors
!!
!! CHILDREN
!!
!! SOURCE
subroutine lock_and_write(filename, string, ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'lock_and_write'
!End of the abilint section
integer,intent(out) :: ierr
character(len=*),intent(in) :: filename,string
!Local variables-------------------------------
integer :: lock_unit,file_unit
character(len=len(filename) + 5) :: lock
!character(len=500) :: msg
! *********************************************************************
ierr = 0
! Try to acquire the lock.
lock = trim(filename)//".lock"
lock_unit = get_unit()
open(unit=lock_unit, file=trim(lock), status='new', err=99)
file_unit = get_unit()
open(unit=file_unit, file=trim(filename), form="formatted")
call write_lines(file_unit, string)
close(lock_unit, status="delete")
close(file_unit)
return
99 ierr = 1
end subroutine lock_and_write
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/num_opened_units
!! NAME
!! num_opened_units
!!
!! FUNCTION
!! Return the number of opened units.
!! Unit numbers listed in the optional argument `ignore` are not considered.
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
integer function num_opened_units(ignore) result(nn)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'num_opened_units'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'show_units'
!End of the abilint section
!Arguments ------------------------------------
!scalars
integer,optional,intent(in) :: ignore(:)
!Local variables-------------------------------
integer :: ii,iostat
logical :: opened
! *********************************************************************
nn = 0
do ii=0, max_unit_number
if (present(ignore)) then
if (any(ii == ignore)) cycle
end if
inquire(ii, opened=opened, iostat=iostat)
if (iostat == 0 .and. opened) nn = nn + 1
end do
end function num_opened_units
!!***
!----------------------------------------------------------------------
!!****f* m_io_tools/show_units
!! NAME
!! show_units
!!
!! FUNCTION
!! Print info on the logical units
!!
!! PARENTS
!! m_errors
!!
!! CHILDREN
!!
!! SOURCE
subroutine show_units(ount)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'show_units'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'show_units'
!End of the abilint section
!Arguments ------------------------------------
!scalars
integer,intent(in) :: ount
!Local variables-------------------------------
integer :: ii,iostat
logical :: named, opened
character(len=fnlen) :: filename,form
! *********************************************************************
write(ount,'(a)') '******** Fortran Logical Units ********'
do ii=0,max_unit_number
inquire(ii, opened=opened, named=named, name=filename, form=form, iostat=iostat)
if (iostat == 0) then
if (opened) then
if (named) then
write(ount,*)"unit: ", ii, "form: ", trim(form), ", filename: ", trim(filename)
else
write(ount,*)"unit: ", ii, "form: ",form, ', No name available'
endif
else
!write(ount,*)"unit: ", ii, " is not opened"
endif
else
write(ount,*)" unit: ", ii, ' Iostat error'
endif
end do
end subroutine show_units
!!***
!----------------------------------------------------------------------
END MODULE m_io_tools
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_linalg_interfaces.F90 0000664 0000000 0000000 00000254426 13701103005 0022661 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/m_linalg_interfaces
!! NAME
!! m_linalg_interfaces
!!
!! FUNCTION
!! Interfaces for the BLAS and LAPACK linear algebra routines.
!!
!! COPYRIGHT
!! Copyright (C) 2011-2016 ABINIT group (Yann Pouillon)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! WARNING
!! These routines are used both by real and complex arrays
!! and are commented (no interface):
!! - ztrsm, zgemm, zgemv, zhemm, zherk, zher, zgerc
!! - zcopy, zaxpy, zdscal, zscal, zdotc
!! - zhpev, zgsev, zheev, zgetrf, zpotrf, zhegv, zhpevx
!! - zhpgv, zhegst
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
module m_linalg_interfaces
implicit none
interface
subroutine caxpy(n,ca,cx,incx,cy,incy)
implicit none
integer :: incx
integer :: incy
integer :: n
complex :: ca
complex :: cx(*)
complex :: cy(*)
end subroutine caxpy
end interface
interface
subroutine ccopy(n,cx,incx,cy,incy)
implicit none
integer, intent(in) :: incx, incy, n !vz_i
complex, intent(in) :: cx(*) !vz_i
complex, intent(inout) :: cy(*) !vz_i
end subroutine ccopy
end interface
interface
complex function cdotc(n,cx,incx,cy,incy)
implicit none
integer, intent(in) :: incx, incy, n !vz_i
complex, intent(in) :: cx(*), cy(*) !vz_i
end function cdotc
end interface
interface
complex function cdotu(n,cx,incx,cy,incy)
implicit none
integer, intent(in) :: incx, incy, n !vz_i
complex, intent(in) :: cx(*), cy(*) !vz_i
end function cdotu
end interface
interface
subroutine cgbmv ( TRANS, M, N, KL, KU, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: KL
integer :: KU
integer :: LDA
integer :: M
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: BETA
character*1 :: TRANS
complex :: X( * )
complex :: Y( * )
end subroutine cgbmv
end interface
interface
subroutine cgemm ( TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer,intent(in) :: K,lda,ldb,ldc,m,n !vz_i
complex,intent(in) :: A( LDA, * ) !vz_i
complex,intent(in) :: ALPHA !vz_i
complex,intent(in) :: B( LDB, * ) !vz_i
complex,intent(in) :: BETA !vz_i
complex,intent(inout) :: C( LDC, * ) !vz_i
character*1,intent(in) :: TRANSA !vz_i
character*1,intent(in) :: TRANSB !vz_i
end subroutine cgemm
end interface
interface
subroutine cgemv ( TRANS, M, N, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer, intent(in) :: INCX, incy, lda, m, n !vz_i
complex, intent(in) :: A( LDA, * ) !vz_i
complex, intent(in) :: ALPHA, beta !vz_i
character*1, intent(in) :: TRANS !vz_i
complex, intent(in) :: X( * ) !vz_i
complex, intent(inout) :: Y( * ) !vz_i
end subroutine cgemv
end interface
interface
subroutine cgerc ( M, N, ALPHA, X, INCX, Y, INCY, A, LDA )
implicit none
integer, intent(in) :: INCX, incy, lda, m, n !vz_i
complex, intent(inout) :: A( LDA, * ) !vz_i
complex, intent(in) :: ALPHA !vz_i
complex, intent(in) :: X( * ), Y( * ) !vz_i
end subroutine cgerc
end interface
interface
subroutine cgeru ( M, N, ALPHA, X, INCX, Y, INCY, A, LDA )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: M
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: X( * )
complex :: Y( * )
end subroutine cgeru
end interface
interface
subroutine chbmv ( UPLO, N, K, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: K
integer :: LDA
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: BETA
character*1 :: UPLO
complex :: X( * )
complex :: Y( * )
end subroutine chbmv
end interface
interface
subroutine chemm ( SIDE, UPLO, M, N, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer :: LDA
integer :: LDB
integer :: LDC
integer :: M
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: B( LDB, * )
complex :: BETA
complex :: C( LDC, * )
character*1 :: SIDE
character*1 :: UPLO
end subroutine chemm
end interface
interface
subroutine chemv ( UPLO, N, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: BETA
character*1 :: UPLO
complex :: X( * )
complex :: Y( * )
end subroutine chemv
end interface
interface
subroutine cher ( UPLO, N, ALPHA, X, INCX, A, LDA )
implicit none
integer :: INCX
integer :: LDA
integer :: N
complex :: A( LDA, * )
real :: ALPHA
character*1 :: UPLO
complex :: X( * )
end subroutine cher
end interface
interface
subroutine cher2 ( UPLO, N, ALPHA, X, INCX, Y, INCY, A, LDA )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
character*1 :: UPLO
complex :: X( * )
complex :: Y( * )
end subroutine cher2
end interface
interface
subroutine cher2k( UPLO, TRANS, N, K, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer :: K
integer :: LDA
integer :: LDB
integer :: LDC
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: B( LDB, * )
real :: BETA
complex :: C( LDC, * )
character*1 :: TRANS
character*1 :: UPLO
end subroutine cher2k
end interface
interface
subroutine cherk ( UPLO, TRANS, N, K, ALPHA, A, LDA,&
BETA, C, LDC )
implicit none
integer, intent(in) :: K,lda,ldc,n !vz_i
complex,intent(in) :: A( LDA, * ) !vz_i
real,intent(in) :: ALPHA !vz_i
real,intent(in) :: BETA !vz_i
complex,intent(inout) :: C( LDC, * ) !vz_i
character*1,intent(in) :: TRANS !vz_i
character*1,intent(in) :: UPLO !vz_i
end subroutine cherk
end interface
interface
subroutine chpmv ( UPLO, N, ALPHA, AP, X, INCX, BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: N
complex :: ALPHA
complex :: AP( * )
complex :: BETA
character*1 :: UPLO
complex :: X( * )
complex :: Y( * )
end subroutine chpmv
end interface
interface
subroutine chpr ( UPLO, N, ALPHA, X, INCX, AP )
implicit none
integer :: INCX
integer :: N
real :: ALPHA
complex :: AP( * )
character*1 :: UPLO
complex :: X( * )
end subroutine chpr
end interface
interface
subroutine chpr2 ( UPLO, N, ALPHA, X, INCX, Y, INCY, AP )
implicit none
integer :: INCX
integer :: INCY
integer :: N
complex :: ALPHA
complex :: AP( * )
character*1 :: UPLO
complex :: X( * )
complex :: Y( * )
end subroutine chpr2
end interface
interface
subroutine crotg(ca,cb,c,s)
implicit none
real :: c
complex :: ca
complex :: cb
complex :: s
end subroutine crotg
end interface
interface
subroutine cscal(n,ca,cx,incx)
implicit none
integer :: incx
integer :: n
complex :: ca
complex :: cx(*)
end subroutine cscal
end interface
interface
subroutine csrot (n,cx,incx,cy,incy,c,s)
implicit none
integer :: incx
integer :: incy
integer :: n
real :: c
real :: s
complex :: cx(1)
complex :: cy(1)
end subroutine csrot
end interface
interface
subroutine csscal(n,sa,cx,incx)
implicit none
integer :: incx
integer :: n
real :: sa
complex :: cx(*)
end subroutine csscal
end interface
interface
subroutine cswap (n,cx,incx,cy,incy)
implicit none
integer :: incx
integer :: incy
integer :: n
complex :: cx(*)
complex :: cy(*)
end subroutine cswap
end interface
interface
subroutine csymm ( SIDE, UPLO, M, N, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer :: LDA
integer :: LDB
integer :: LDC
integer :: M
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: B( LDB, * )
complex :: BETA
complex :: C( LDC, * )
character*1 :: SIDE
character*1 :: UPLO
end subroutine csymm
end interface
interface
subroutine csyr2k( UPLO, TRANS, N, K, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer :: K
integer :: LDA
integer :: LDB
integer :: LDC
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: B( LDB, * )
complex :: BETA
complex :: C( LDC, * )
character*1 :: TRANS
character*1 :: UPLO
end subroutine csyr2k
end interface
interface
subroutine csyrk ( UPLO, TRANS, N, K, ALPHA, A, LDA,&
BETA, C, LDC )
implicit none
integer :: K
integer :: LDA
integer :: LDC
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: BETA
complex :: C( LDC, * )
character*1 :: TRANS
character*1 :: UPLO
end subroutine csyrk
end interface
interface
subroutine ctbmv ( UPLO, TRANS, DIAG, N, K, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: K
integer :: LDA
integer :: N
complex :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex :: X( * )
end subroutine ctbmv
end interface
interface
subroutine ctbsv ( UPLO, TRANS, DIAG, N, K, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: K
integer :: LDA
integer :: N
complex :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex :: X( * )
end subroutine ctbsv
end interface
interface
subroutine ctpmv ( UPLO, TRANS, DIAG, N, AP, X, INCX )
implicit none
integer :: INCX
integer :: N
complex :: AP( * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex :: X( * )
end subroutine ctpmv
end interface
interface
subroutine ctpsv ( UPLO, TRANS, DIAG, N, AP, X, INCX )
implicit none
integer :: INCX
integer :: N
complex :: AP( * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex :: X( * )
end subroutine ctpsv
end interface
interface
subroutine ctrmm ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA,&
B, LDB )
implicit none
integer :: LDA
integer :: LDB
integer :: M
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: B( LDB, * )
character*1 :: DIAG
character*1 :: SIDE
character*1 :: TRANSA
character*1 :: UPLO
end subroutine ctrmm
end interface
interface
subroutine ctrmv ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: LDA
integer :: N
complex :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex :: X( * )
end subroutine ctrmv
end interface
interface
subroutine ctrsm ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA,&
B, LDB )
implicit none
integer :: LDA
integer :: LDB
integer :: M
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: B( LDB, * )
character*1 :: DIAG
character*1 :: SIDE
character*1 :: TRANSA
character*1 :: UPLO
end subroutine ctrsm
end interface
interface
subroutine ctrsv ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: LDA
integer :: N
complex :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex :: X( * )
end subroutine ctrsv
end interface
interface
double precision function dasum(n,dx,incx)
implicit none
integer :: incx
integer :: n
double precision :: dx(*)
end function dasum
end interface
interface
subroutine daxpy(n,da,dx,incx,dy,incy)
implicit none
integer :: incx
integer :: incy
integer :: n
double precision :: da
double precision :: dx(*)
double precision :: dy(*)
end subroutine daxpy
end interface
interface
double precision function dcabs1(z)
implicit none
double complex :: z
end function dcabs1
end interface
!interface
! subroutine dcopy(n,dx,incx,dy,incy)
! implicit none
! integer :: incx
! integer :: incy
! integer :: n
! double precision :: dx(*)
! double precision :: dy(*)
! end subroutine dcopy
!end interface
interface
double precision function ddot(n,dx,incx,dy,incy)
implicit none
integer,intent(in) :: incx
integer,intent(in) :: incy
integer,intent(in) :: n
double precision,intent(in) :: dx(*)
double precision,intent(in) :: dy(*)
end function ddot
end interface
interface
subroutine dgbmv ( TRANS, M, N, KL, KU, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: KL
integer :: KU
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: ALPHA
double precision :: BETA
character*1 :: TRANS
double precision :: X( * )
double precision :: Y( * )
end subroutine dgbmv
end interface
interface
subroutine dgemm ( TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer,intent(in) :: K,lda,ldb,ldc,m,n !vz_i
double precision, intent(in) :: A( LDA, * ) !vz_i
double precision,intent(in) :: ALPHA !vz_i
double precision,intent(in) :: B( LDB, * ) !vz_i
double precision,intent(in) :: BETA !vz_i
double precision,intent(inout) :: C( LDC, * ) !vz_i
character*1,intent(in) :: TRANSA !vz_i
character*1,intent(in) :: TRANSB !vz_i
end subroutine dgemm
end interface
interface
subroutine dgemv ( TRANS, M, N, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer, intent(in) :: INCX,incy,lda,m,n !vz_i
double precision, intent(in) :: A( LDA, * ) !vz_i
double precision, intent(in) :: ALPHA !vz_i
double precision, intent(in) :: BETA !vz_i
character*1, intent(in) :: TRANS !vz_i
double precision, intent(in) :: X( * ) !vz_i
double precision, intent(inout) :: Y( * ) !vz_i
end subroutine dgemv
end interface
interface
subroutine dger ( M, N, ALPHA, X, INCX, Y, INCY, A, LDA )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: ALPHA
double precision :: X( * )
double precision :: Y( * )
end subroutine dger
end interface
interface
double precision function dnrm2 ( N, X, INCX )
implicit none
integer, intent(in) :: INCX, n !vz_i
double precision,intent(in) :: X( * ) !vz_i
end function dnrm2
end interface
interface
subroutine drot (n,dx,incx,dy,incy,c,s)
implicit none
integer :: incx
integer :: incy
integer :: n
double precision :: c
double precision :: s
double precision :: dx(*)
double precision :: dy(*)
end subroutine drot
end interface
interface
subroutine drotg(da,db,c,s)
implicit none
double precision :: c
double precision :: da
double precision :: db
double precision :: s
end subroutine drotg
end interface
interface
subroutine drotm (N,DX,INCX,DY,INCY,DPARAM)
implicit none
integer :: INCX
integer :: INCY
integer :: N
double precision :: DPARAM(5)
double precision :: DX(1)
double precision :: DY(1)
end subroutine drotm
end interface
interface
subroutine drotmg (DD1,DD2,DX1,DY1,DPARAM)
implicit none
double precision :: DD1
double precision :: DD2
double precision :: DPARAM(5)
double precision :: DX1
double precision :: DY1
end subroutine drotmg
end interface
interface
subroutine dsbmv ( UPLO, N, K, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: K
integer :: LDA
integer :: N
double precision :: A( LDA, * )
double precision :: ALPHA
double precision :: BETA
character*1 :: UPLO
double precision :: X( * )
double precision :: Y( * )
end subroutine dsbmv
end interface
interface
subroutine dscal(n,da,dx,incx)
implicit none
integer :: incx
integer :: n
double precision :: da
double precision :: dx(*)
end subroutine dscal
end interface
interface
double precision function dsdot (N, SX, INCX, SY, INCY)
implicit none
integer :: INCX
integer :: INCY
integer :: N
real :: SX(*)
real :: SY(*)
end function dsdot
end interface
interface
subroutine dswap (n,dx,incx,dy,incy)
implicit none
integer :: incx
integer :: incy
integer :: n
double precision :: dx(*)
double precision :: dy(*)
end subroutine dswap
end interface
interface
subroutine dsymm ( SIDE, UPLO, M, N, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer :: LDA
integer :: LDB
integer :: LDC
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: ALPHA
double precision :: B( LDB, * )
double precision :: BETA
double precision :: C( LDC, * )
character*1 :: SIDE
character*1 :: UPLO
end subroutine dsymm
end interface
interface
subroutine dsymv ( UPLO, N, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: N
double precision :: A( LDA, * )
double precision :: ALPHA
double precision :: BETA
character*1 :: UPLO
double precision :: X( * )
double precision :: Y( * )
end subroutine dsymv
end interface
interface
subroutine dtrmm ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA,&
B, LDB )
implicit none
integer :: LDA
integer :: LDB
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: ALPHA
double precision :: B( LDB, * )
character*1 :: DIAG
character*1 :: SIDE
character*1 :: TRANSA
character*1 :: UPLO
end subroutine dtrmm
end interface
interface
subroutine dtrmv ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: LDA
integer :: N
double precision :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
double precision :: X( * )
end subroutine dtrmv
end interface
interface
subroutine dtrsm ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA,&
B, LDB )
implicit none
integer :: LDA
integer :: LDB
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: ALPHA
double precision :: B( LDB, * )
character*1 :: DIAG
character*1 :: SIDE
character*1 :: TRANSA
character*1 :: UPLO
end subroutine dtrsm
end interface
interface
subroutine dtrsv ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: LDA
integer :: N
double precision :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
double precision :: X( * )
end subroutine dtrsv
end interface
interface
double precision function dzasum(n,zx,incx)
implicit none
integer :: incx
integer :: n
double complex :: zx(*)
end function dzasum
end interface
interface
double precision function dznrm2( N, X, INCX )
implicit none
integer, intent(in) :: INCX, n !vz_i
complex*16,intent(in) :: X( * ) !vz_i
end function dznrm2
end interface
interface
integer function icamax(n,cx,incx)
implicit none
integer :: incx
integer :: n
complex :: cx(*)
end function icamax
end interface
interface
integer function idamax(n,dx,incx)
implicit none
integer :: incx
integer :: n
double precision :: dx(*)
end function idamax
end interface
interface
integer function isamax(n,sx,incx)
implicit none
integer :: incx
integer :: n
real :: sx(*)
end function isamax
end interface
interface
integer function izamax(n,zx,incx)
implicit none
integer :: incx
integer :: n
double complex :: zx(*)
end function izamax
end interface
interface
real function sasum(n,sx,incx)
implicit none
integer :: incx
integer :: n
real :: sx(*)
end function sasum
end interface
interface
subroutine saxpy(n,sa,sx,incx,sy,incy)
implicit none
integer :: incx
integer :: incy
integer :: n
real :: sa
real :: sx(*)
real :: sy(*)
end subroutine saxpy
end interface
interface
real function scasum(n,cx,incx)
implicit none
integer :: incx
integer :: n
complex :: cx(*)
end function scasum
end interface
interface
real function scnrm2( N, X, INCX )
implicit none
integer, intent(in) :: INCX, n !vz_i
complex, intent(in) :: X( * ) !vz_i
end function scnrm2
end interface
interface
subroutine scopy(n,sx,incx,sy,incy)
implicit none
integer, intent(in) :: incx,incy,n !vz_i
real, intent(in) :: sx(*) !vz_i
real, intent(inout) :: sy(*) !vz_i
end subroutine scopy
end interface
interface
real function sdot(n,sx,incx,sy,incy)
implicit none
integer :: incx
integer :: incy
integer :: n
real :: sx(*)
real :: sy(*)
end function sdot
end interface
interface
real function sdsdot (N, SB, SX, INCX, SY, INCY)
implicit none
integer :: INCX
integer :: INCY
integer :: N
real :: SB
real :: SX(*)
real :: SY(*)
end function sdsdot
end interface
interface
subroutine sgbmv ( TRANS, M, N, KL, KU, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: KL
integer :: KU
integer :: LDA
integer :: M
integer :: N
real :: A( LDA, * )
real :: ALPHA
real :: BETA
character*1 :: TRANS
real :: X( * )
real :: Y( * )
end subroutine sgbmv
end interface
interface
subroutine sgemm ( TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer, intent(in) :: K,lda,ldb,ldc,m,n !vz_i
real,intent(in) :: A( LDA, * ) !vz_i
real,intent(in) :: ALPHA !vz_i
real,intent(in) :: B( LDB, * ) !vz_i
real,intent(in) :: BETA !vz_i
real,intent(inout) :: C( LDC, * ) !vz_i
character*1,intent(in) :: TRANSA !vz_i
character*1,intent(in) :: TRANSB !vz_i
end subroutine sgemm
end interface
interface
subroutine sgemv ( TRANS, M, N, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer,intent(in) :: INCX, incy, lda,m,n !vz_i
real,intent(in) :: A( LDA, * ) !vz_i
real,intent(in) :: ALPHA !vz_i
real,intent(in) :: BETA !vz_i
character*1,intent(in) :: TRANS !vz_i
real,intent(in) :: X( * ) !vz_i
real,intent(inout) :: Y( * ) !vz_i
end subroutine sgemv
end interface
interface
subroutine sger ( M, N, ALPHA, X, INCX, Y, INCY, A, LDA )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: M
integer :: N
real :: A( LDA, * )
real :: ALPHA
real :: X( * )
real :: Y( * )
end subroutine sger
end interface
interface
real function snrm2 ( N, X, INCX )
implicit none
integer,intent(in) :: INCX,n !vz_i
real,intent(in) :: X( * ) !vz_i
end function snrm2
end interface
interface
subroutine srot (n,sx,incx,sy,incy,c,s)
implicit none
integer :: incx
integer :: incy
integer :: n
real :: c
real :: s
real :: sx(*)
real :: sy(*)
end subroutine srot
end interface
interface
subroutine srotg(sa,sb,c,s)
implicit none
real :: c
real :: s
real :: sa
real :: sb
end subroutine srotg
end interface
interface
subroutine srotm (N,SX,INCX,SY,INCY,SPARAM)
implicit none
integer :: INCX
integer :: INCY
integer :: N
real :: SPARAM(5)
real :: SX(1)
real :: SY(1)
end subroutine srotm
end interface
interface
subroutine srotmg (SD1,SD2,SX1,SY1,SPARAM)
implicit none
real :: SD1
real :: SD2
real :: SPARAM(5)
real :: SX1
real :: SY1
end subroutine srotmg
end interface
interface
subroutine ssbmv ( UPLO, N, K, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: K
integer :: LDA
integer :: N
real :: A( LDA, * )
real :: ALPHA
real :: BETA
character*1 :: UPLO
real :: X( * )
real :: Y( * )
end subroutine ssbmv
end interface
interface
subroutine sscal(n,sa,sx,incx)
implicit none
integer :: incx
integer :: n
real :: sa
real :: sx(*)
end subroutine sscal
end interface
interface
subroutine sspmv ( UPLO, N, ALPHA, AP, X, INCX, BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: N
real :: ALPHA
real :: AP( * )
real :: BETA
character*1 :: UPLO
real :: X( * )
real :: Y( * )
end subroutine sspmv
end interface
interface
subroutine sspr ( UPLO, N, ALPHA, X, INCX, AP )
implicit none
integer :: INCX
integer :: N
real :: ALPHA
real :: AP( * )
character*1 :: UPLO
real :: X( * )
end subroutine sspr
end interface
interface
subroutine sspr2 ( UPLO, N, ALPHA, X, INCX, Y, INCY, AP )
implicit none
integer :: INCX
integer :: INCY
integer :: N
real :: ALPHA
real :: AP( * )
character*1 :: UPLO
real :: X( * )
real :: Y( * )
end subroutine sspr2
end interface
interface
subroutine sswap (n,sx,incx,sy,incy)
implicit none
integer :: incx
integer :: incy
integer :: n
real :: sx(*)
real :: sy(*)
end subroutine sswap
end interface
interface
subroutine ssymm ( SIDE, UPLO, M, N, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer :: LDA
integer :: LDB
integer :: LDC
integer :: M
integer :: N
real :: A( LDA, * )
real :: ALPHA
real :: B( LDB, * )
real :: BETA
real :: C( LDC, * )
character*1 :: SIDE
character*1 :: UPLO
end subroutine ssymm
end interface
interface
subroutine ssymv ( UPLO, N, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: N
real :: A( LDA, * )
real :: ALPHA
real :: BETA
character*1 :: UPLO
real :: X( * )
real :: Y( * )
end subroutine ssymv
end interface
interface
subroutine ssyr ( UPLO, N, ALPHA, X, INCX, A, LDA )
implicit none
integer :: INCX
integer :: LDA
integer :: N
real :: A( LDA, * )
real :: ALPHA
character*1 :: UPLO
real :: X( * )
end subroutine ssyr
end interface
interface
subroutine ssyr2 ( UPLO, N, ALPHA, X, INCX, Y, INCY, A, LDA )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: N
real :: A( LDA, * )
real :: ALPHA
character*1 :: UPLO
real :: X( * )
real :: Y( * )
end subroutine ssyr2
end interface
interface
subroutine ssyr2k( UPLO, TRANS, N, K, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer :: K
integer :: LDA
integer :: LDB
integer :: LDC
integer :: N
real :: A( LDA, * )
real :: ALPHA
real :: B( LDB, * )
real :: BETA
real :: C( LDC, * )
character*1 :: TRANS
character*1 :: UPLO
end subroutine ssyr2k
end interface
interface
subroutine ssyrk ( UPLO, TRANS, N, K, ALPHA, A, LDA,&
BETA, C, LDC )
implicit none
integer :: K
integer :: LDA
integer :: LDC
integer :: N
real :: A( LDA, * )
real :: ALPHA
real :: BETA
real :: C( LDC, * )
character*1 :: TRANS
character*1 :: UPLO
end subroutine ssyrk
end interface
interface
subroutine stbmv ( UPLO, TRANS, DIAG, N, K, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: K
integer :: LDA
integer :: N
real :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
real :: X( * )
end subroutine stbmv
end interface
interface
subroutine stbsv ( UPLO, TRANS, DIAG, N, K, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: K
integer :: LDA
integer :: N
real :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
real :: X( * )
end subroutine stbsv
end interface
interface
subroutine stpmv ( UPLO, TRANS, DIAG, N, AP, X, INCX )
implicit none
integer :: INCX
integer :: N
real :: AP( * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
real :: X( * )
end subroutine stpmv
end interface
interface
subroutine stpsv ( UPLO, TRANS, DIAG, N, AP, X, INCX )
implicit none
integer :: INCX
integer :: N
real :: AP( * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
real :: X( * )
end subroutine stpsv
end interface
interface
subroutine strmm ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA,&
B, LDB )
implicit none
integer :: LDA
integer :: LDB
integer :: M
integer :: N
real :: A( LDA, * )
real :: ALPHA
real :: B( LDB, * )
character*1 :: DIAG
character*1 :: SIDE
character*1 :: TRANSA
character*1 :: UPLO
end subroutine strmm
end interface
interface
subroutine strmv ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: LDA
integer :: N
real :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
real :: X( * )
end subroutine strmv
end interface
interface
subroutine strsm ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA,&
B, LDB )
implicit none
integer :: LDA
integer :: LDB
integer :: M
integer :: N
real :: A( LDA, * )
real :: ALPHA
real :: B( LDB, * )
character*1 :: DIAG
character*1 :: SIDE
character*1 :: TRANSA
character*1 :: UPLO
end subroutine strsm
end interface
interface
subroutine strsv ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: LDA
integer :: N
real :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
real :: X( * )
end subroutine strsv
end interface
!interface
! subroutine zaxpy(n,za,zx,incx,zy,incy)
! implicit none
! integer :: incx
! integer :: incy
! integer :: n
! double complex :: za
! double complex :: zx(*)
! double complex :: zy(*)
! end subroutine zaxpy
!end interface
!interface
! subroutine zcopy(n,zx,incx,zy,incy)
! implicit none
! integer :: incx
! integer :: incy
! integer :: n
! double complex :: zx(*)
! double complex :: zy(*)
! end subroutine zcopy
!end interface
!interface
! double complex function zdotc(n,zx,incx,zy,incy)
! implicit none
! integer :: incx
! integer :: incy
! integer :: n
! double complex :: zx(*)
! double complex :: zy(*)
! end function zdotc
!end interface
interface
double complex function zdotu(n,zx,incx,zy,incy)
implicit none
integer, intent(in) :: incx, incy, n !vz_i
double complex, intent(in) :: zx(*), zy(*) !vz_i
end function zdotu
end interface
interface
subroutine zdrot( N, CX, INCX, CY, INCY, C, S )
implicit none
integer :: INCX
integer :: INCY
integer :: N
double precision :: C
complex*16 :: CX( * )
complex*16 :: CY( * )
double precision :: S
end subroutine zdrot
end interface
!interface
! subroutine zdscal(n,da,zx,incx)
! implicit none
! integer :: incx
! integer :: n
! double precision :: da
! double complex :: zx(*)
! end subroutine zdscal
!end interface
interface
subroutine zgbmv ( TRANS, M, N, KL, KU, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: KL
integer :: KU
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: BETA
character*1 :: TRANS
complex*16 :: X( * )
complex*16 :: Y( * )
end subroutine zgbmv
end interface
!interface
! subroutine zgemm ( TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB, BETA, C, LDC )
! implicit none
! integer :: K
! integer :: LDA
! integer :: LDB
! integer :: LDC
! integer :: M
! integer :: N
! complex*16 :: A( LDA, * )
! complex*16 :: ALPHA
! complex*16 :: B( LDB, * )
! complex*16 :: BETA
! complex*16 :: C( LDC, * )
! character*1 :: TRANSA
! character*1 :: TRANSB
! end subroutine zgemm
!end interface
!interface
! subroutine zgemv ( TRANS, M, N, ALPHA, A, LDA, X, INCX, BETA, Y, INCY )
! implicit none
! integer :: INCX
! integer :: INCY
! integer :: LDA
! integer :: M
! integer :: N
! complex*16 :: A( LDA, * )
! complex*16 :: ALPHA
! complex*16 :: BETA
! character*1 :: TRANS
! complex*16 :: X( * )
! complex*16 :: Y( * )
! end subroutine zgemv
!end interface
!interface
! subroutine zgerc ( M, N, ALPHA, X, INCX, Y, INCY, A, LDA )
! implicit none
! integer :: INCX
! integer :: INCY
! integer :: LDA
! integer :: M
! integer :: N
! complex*16 :: A( LDA, * )
! complex*16 :: ALPHA
! complex*16 :: X( * )
! complex*16 :: Y( * )
! end subroutine zgerc
!end interface
interface
subroutine zgeru ( M, N, ALPHA, X, INCX, Y, INCY, A, LDA )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: X( * )
complex*16 :: Y( * )
end subroutine zgeru
end interface
interface
subroutine zhbmv ( UPLO, N, K, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: K
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: BETA
character*1 :: UPLO
complex*16 :: X( * )
complex*16 :: Y( * )
end subroutine zhbmv
end interface
!interface
! subroutine zhemm ( SIDE, UPLO, M, N, ALPHA, A, LDA, B, LDB, BETA, C, LDC )
! implicit none
! integer :: LDA
! integer :: LDB
! integer :: LDC
! integer :: M
! integer :: N
! complex*16 :: A( LDA, * )
! complex*16 :: ALPHA
! complex*16 :: B( LDB, * )
! complex*16 :: BETA
! complex*16 :: C( LDC, * )
! character*1 :: SIDE
! character*1 :: UPLO
! end subroutine zhemm
!end interface
interface
subroutine zhemv ( UPLO, N, ALPHA, A, LDA, X, INCX,&
BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: BETA
character*1 :: UPLO
complex*16 :: X( * )
complex*16 :: Y( * )
end subroutine zhemv
end interface
!interface
! subroutine zher ( UPLO, N, ALPHA, X, INCX, A, LDA )
! implicit none
! integer :: INCX
! integer :: LDA
! integer :: N
! complex*16 :: A( LDA, * )
! double precision :: ALPHA
! character*1 :: UPLO
! complex*16 :: X( * )
! end subroutine zher
!end interface
interface
subroutine zher2 ( UPLO, N, ALPHA, X, INCX, Y, INCY, A, LDA )
implicit none
integer :: INCX
integer :: INCY
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
character*1 :: UPLO
complex*16 :: X( * )
complex*16 :: Y( * )
end subroutine zher2
end interface
interface
subroutine zher2k( UPLO, TRANS, N, K, ALPHA, A, LDA, B, LDB, BETA,&
C, LDC )
implicit none
integer :: K
integer :: LDA
integer :: LDB
integer :: LDC
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: B( LDB, * )
double precision :: BETA
complex*16 :: C( LDC, * )
character :: TRANS
character :: UPLO
end subroutine zher2k
end interface
!interface
! subroutine zherk( UPLO, TRANS, N, K, ALPHA, A, LDA, BETA, C, LDC )
! implicit none
! integer :: K
! integer :: LDA
! integer :: LDC
! integer :: N
! complex*16 :: A( LDA, * )
! double precision :: ALPHA
! double precision :: BETA
! complex*16 :: C( LDC, * )
! character :: TRANS
! character :: UPLO
! end subroutine zherk
!end interface
interface
subroutine zhpmv ( UPLO, N, ALPHA, AP, X, INCX, BETA, Y, INCY )
implicit none
integer :: INCX
integer :: INCY
integer :: N
complex*16 :: ALPHA
complex*16 :: AP( * )
complex*16 :: BETA
character*1 :: UPLO
complex*16 :: X( * )
complex*16 :: Y( * )
end subroutine zhpmv
end interface
interface
subroutine zhpr ( UPLO, N, ALPHA, X, INCX, AP )
implicit none
integer :: INCX
integer :: N
double precision :: ALPHA
complex*16 :: AP( * )
character*1 :: UPLO
complex*16 :: X( * )
end subroutine zhpr
end interface
interface
subroutine zhpr2 ( UPLO, N, ALPHA, X, INCX, Y, INCY, AP )
implicit none
integer :: INCX
integer :: INCY
integer :: N
complex*16 :: ALPHA
complex*16 :: AP( * )
character*1 :: UPLO
complex*16 :: X( * )
complex*16 :: Y( * )
end subroutine zhpr2
end interface
interface
subroutine zrotg(ca,cb,c,s)
implicit none
double precision :: c
double complex :: ca
double complex :: cb
double complex :: s
end subroutine zrotg
end interface
!interface
! subroutine zscal(n,za,zx,incx)
! implicit none
! integer :: incx
! integer :: n
! double complex :: za
! double complex :: zx(*)
! end subroutine zscal
!end interface
interface
subroutine zswap (n,zx,incx,zy,incy)
implicit none
integer :: incx
integer :: incy
integer :: n
double complex :: zx(*)
double complex :: zy(*)
end subroutine zswap
end interface
interface
subroutine zsymm ( SIDE, UPLO, M, N, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer :: LDA
integer :: LDB
integer :: LDC
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: B( LDB, * )
complex*16 :: BETA
complex*16 :: C( LDC, * )
character*1 :: SIDE
character*1 :: UPLO
end subroutine zsymm
end interface
interface
subroutine zsyr2k( UPLO, TRANS, N, K, ALPHA, A, LDA, B, LDB,&
BETA, C, LDC )
implicit none
integer :: K
integer :: LDA
integer :: LDB
integer :: LDC
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: B( LDB, * )
complex*16 :: BETA
complex*16 :: C( LDC, * )
character*1 :: TRANS
character*1 :: UPLO
end subroutine zsyr2k
end interface
interface
subroutine zsyrk ( UPLO, TRANS, N, K, ALPHA, A, LDA,&
BETA, C, LDC )
implicit none
integer :: K
integer :: LDA
integer :: LDC
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: BETA
complex*16 :: C( LDC, * )
character*1 :: TRANS
character*1 :: UPLO
end subroutine zsyrk
end interface
interface
subroutine ztbmv ( UPLO, TRANS, DIAG, N, K, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: K
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex*16 :: X( * )
end subroutine ztbmv
end interface
interface
subroutine ztbsv ( UPLO, TRANS, DIAG, N, K, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: K
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex*16 :: X( * )
end subroutine ztbsv
end interface
interface
subroutine ztpmv ( UPLO, TRANS, DIAG, N, AP, X, INCX )
implicit none
integer :: INCX
integer :: N
complex*16 :: AP( * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex*16 :: X( * )
end subroutine ztpmv
end interface
interface
subroutine ztpsv ( UPLO, TRANS, DIAG, N, AP, X, INCX )
implicit none
integer :: INCX
integer :: N
complex*16 :: AP( * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex*16 :: X( * )
end subroutine ztpsv
end interface
interface
subroutine ztrmm ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA,&
B, LDB )
implicit none
integer :: LDA
integer :: LDB
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: B( LDB, * )
character*1 :: DIAG
character*1 :: SIDE
character*1 :: TRANSA
character*1 :: UPLO
end subroutine ztrmm
end interface
interface
subroutine ztrmv ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex*16 :: X( * )
end subroutine ztrmv
end interface
!interface
! subroutine ztrsm ( SIDE, UPLO, TRANSA, DIAG, M, N, ALPHA, A, LDA, B, LDB )
! implicit none
! integer :: LDA
! integer :: LDB
! integer :: M
! integer :: N
! complex*16 :: A( LDA, * )
! complex*16 :: ALPHA
! complex*16 :: B( LDB, * )
! character*1 :: DIAG
! character*1 :: SIDE
! character*1 :: TRANSA
! character*1 :: UPLO
! end subroutine ztrsm
!end interface
interface
subroutine ztrsv ( UPLO, TRANS, DIAG, N, A, LDA, X, INCX )
implicit none
integer :: INCX
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
character*1 :: DIAG
character*1 :: TRANS
character*1 :: UPLO
complex*16 :: X( * )
end subroutine ztrsv
end interface
interface
subroutine cgetf2( M, N, A, LDA, IPIV, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: M
integer :: N
complex :: A( LDA, * )
end subroutine cgetf2
end interface
interface
subroutine cgetrf( M, N, A, LDA, IPIV, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: M
integer :: N
complex :: A( LDA, * )
end subroutine cgetrf
end interface
interface
subroutine cgetri( N, A, LDA, IPIV, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: LWORK
integer :: N
complex :: A( LDA, * )
complex :: WORK( * )
end subroutine cgetri
end interface
interface
subroutine chpev( JOBZ, UPLO, N, AP, W, Z, LDZ, WORK, RWORK,&
INFO )
implicit none
integer :: INFO
integer :: LDZ
integer :: N
complex :: AP( * )
character :: JOBZ
real :: RWORK( * )
character :: UPLO
real :: W( * )
complex :: WORK( * )
complex :: Z( LDZ, * )
end subroutine chpev
end interface
interface
subroutine chptrd( UPLO, N, AP, D, E, TAU, INFO )
implicit none
integer :: INFO
integer :: N
complex :: AP( * )
real :: D( * )
real :: E( * )
complex :: TAU( * )
character :: UPLO
end subroutine chptrd
end interface
interface
complex function cladiv( X, Y )
implicit none
complex :: X
complex :: Y
end function cladiv
end interface
interface
real function clanhp( NORM, UPLO, N, AP, WORK )
implicit none
integer :: N
complex :: AP( * )
character :: NORM
character :: UPLO
real :: WORK( * )
end function clanhp
end interface
interface
subroutine clarf( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
implicit none
integer :: INCV
integer :: LDC
integer :: M
integer :: N
complex :: C( LDC, * )
character :: SIDE
complex :: TAU
complex :: V( * )
complex :: WORK( * )
end subroutine clarf
end interface
interface
subroutine clarfg( N, ALPHA, X, INCX, TAU )
implicit none
integer :: INCX
integer :: N
complex :: ALPHA
complex :: TAU
complex :: X( * )
end subroutine clarfg
end interface
interface
subroutine clasr( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
implicit none
integer :: LDA
integer :: M
integer :: N
complex :: A( LDA, * )
real :: C( * )
character :: DIRECT
character :: PIVOT
real :: S( * )
character :: SIDE
end subroutine clasr
end interface
interface
subroutine classq( N, X, INCX, SCALE, SUMSQ )
implicit none
integer :: INCX
integer :: N
real :: SCALE
real :: SUMSQ
complex :: X( * )
end subroutine classq
end interface
interface
subroutine claswp( N, A, LDA, K1, K2, IPIV, INCX )
implicit none
integer :: INCX
integer :: IPIV( * )
integer :: K1
integer :: K2
integer :: LDA
integer :: N
complex :: A( LDA, * )
end subroutine claswp
end interface
interface
subroutine clazro( M, N, ALPHA, BETA, A, LDA )
implicit none
integer :: LDA
integer :: M
integer :: N
complex :: A( LDA, * )
complex :: ALPHA
complex :: BETA
end subroutine clazro
end interface
interface
subroutine csteqr( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
implicit none
integer :: INFO
integer :: LDZ
integer :: N
character :: COMPZ
real :: D( * )
real :: E( * )
real :: WORK( * )
complex :: Z( LDZ, * )
end subroutine csteqr
end interface
interface
subroutine ctrtri( UPLO, DIAG, N, A, LDA, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: N
complex :: A( LDA, * )
character :: DIAG
character :: UPLO
end subroutine ctrtri
end interface
interface
subroutine cung2l( M, N, K, A, LDA, TAU, WORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: M
integer :: N
complex :: A( LDA, * )
complex :: TAU( * )
complex :: WORK( * )
end subroutine cung2l
end interface
interface
subroutine cung2r( M, N, K, A, LDA, TAU, WORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: M
integer :: N
complex :: A( LDA, * )
complex :: TAU( * )
complex :: WORK( * )
end subroutine cung2r
end interface
interface
subroutine cupgtr( UPLO, N, AP, TAU, Q, LDQ, WORK, INFO )
implicit none
integer :: INFO
integer :: LDQ
integer :: N
complex :: AP( * )
complex :: Q( LDQ, * )
complex :: TAU( * )
character :: UPLO
complex :: WORK( * )
end subroutine cupgtr
end interface
interface
subroutine dbdsqr( UPLO, N, NCVT, NRU, NCC, D, E, VT, LDVT, U,&
LDU, C, LDC, WORK, INFO )
implicit none
integer :: INFO
integer :: LDC
integer :: LDU
integer :: LDVT
integer :: N
integer :: NCC
integer :: NCVT
integer :: NRU
double precision :: C( LDC, * )
double precision :: D( * )
double precision :: E( * )
double precision :: U( LDU, * )
character :: UPLO
double precision :: VT( LDVT, * )
double precision :: WORK( * )
end subroutine dbdsqr
end interface
interface
subroutine dgebd2( M, N, A, LDA, D, E, TAUQ, TAUP, WORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: D( * )
double precision :: E( * )
double precision :: TAUP( * )
double precision :: TAUQ( * )
double precision :: WORK( * )
end subroutine dgebd2
end interface
interface
subroutine dgebrd( M, N, A, LDA, D, E, TAUQ, TAUP, WORK, LWORK,&
INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: D( * )
double precision :: E( * )
double precision :: TAUP( * )
double precision :: TAUQ( * )
double precision :: WORK( * )
end subroutine dgebrd
end interface
interface
subroutine dgelq2( M, N, A, LDA, TAU, WORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dgelq2
end interface
interface
subroutine dgelqf( M, N, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dgelqf
end interface
interface
subroutine dgelss( M, N, NRHS, A, LDA, B, LDB, S, RCOND, RANK,&
WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LDB
integer :: LWORK
integer :: M
integer :: N
integer :: NRHS
integer :: RANK
double precision :: A( LDA, * )
double precision :: B( LDB, * )
double precision :: RCOND
double precision :: S( * )
double precision :: WORK( * )
end subroutine dgelss
end interface
interface
subroutine dgeqr2( M, N, A, LDA, TAU, WORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dgeqr2
end interface
interface
subroutine dgeqrf( M, N, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dgeqrf
end interface
interface
subroutine dgesvd( JOBU, JOBVT, M, N, A, LDA, S, U, LDU, VT, LDVT,&
WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LDU
integer :: LDVT
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
character :: JOBU
character :: JOBVT
double precision :: S( * )
double precision :: U( LDU, * )
double precision :: VT( LDVT, * )
double precision :: WORK( * )
end subroutine dgesvd
end interface
interface
subroutine dgetf2( M, N, A, LDA, IPIV, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
end subroutine dgetf2
end interface
interface
subroutine dgetrf( M, N, A, LDA, IPIV, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
end subroutine dgetrf
end interface
interface
subroutine dgetri( N, A, LDA, IPIV, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: LWORK
integer :: N
double precision :: A( LDA, * )
double precision :: WORK( * )
end subroutine dgetri
end interface
interface
subroutine dopgtr( UPLO, N, AP, TAU, Q, LDQ, WORK, INFO )
implicit none
integer :: INFO
integer :: LDQ
integer :: N
double precision :: AP( * )
double precision :: Q( LDQ, * )
double precision :: TAU( * )
character :: UPLO
double precision :: WORK( * )
end subroutine dopgtr
end interface
interface
subroutine dorg2l( M, N, K, A, LDA, TAU, WORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dorg2l
end interface
interface
subroutine dorg2r( M, N, K, A, LDA, TAU, WORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dorg2r
end interface
interface
subroutine dorgbr( VECT, M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
character :: VECT
double precision :: WORK( * )
end subroutine dorgbr
end interface
interface
subroutine dorgl2( M, N, K, A, LDA, TAU, WORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dorgl2
end interface
interface
subroutine dorglq( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dorglq
end interface
interface
subroutine dorgql( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dorgql
end interface
interface
subroutine dorgqr( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
double precision :: WORK( * )
end subroutine dorgqr
end interface
interface
subroutine dorgtr( UPLO, N, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: N
double precision :: A( LDA, * )
double precision :: TAU( * )
character :: UPLO
double precision :: WORK( LWORK )
end subroutine dorgtr
end interface
interface
subroutine dorm2r( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,&
WORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: LDC
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: C( LDC, * )
character :: SIDE
double precision :: TAU( * )
character :: TRANS
double precision :: WORK( * )
end subroutine dorm2r
end interface
interface
subroutine dormbr( VECT, SIDE, TRANS, M, N, K, A, LDA, TAU, C,&
LDC, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: LDC
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: C( LDC, * )
character :: SIDE
double precision :: TAU( * )
character :: TRANS
character :: VECT
double precision :: WORK( * )
end subroutine dormbr
end interface
interface
subroutine dorml2( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,&
WORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: LDC
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: C( LDC, * )
character :: SIDE
double precision :: TAU( * )
character :: TRANS
double precision :: WORK( * )
end subroutine dorml2
end interface
interface
subroutine dormlq( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,&
WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: LDC
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: C( LDC, * )
character :: SIDE
double precision :: TAU( * )
character :: TRANS
double precision :: WORK( * )
end subroutine dormlq
end interface
interface
subroutine dormqr( SIDE, TRANS, M, N, K, A, LDA, TAU, C, LDC,&
WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: K
integer :: LDA
integer :: LDC
integer :: LWORK
integer :: M
integer :: N
double precision :: A( LDA, * )
double precision :: C( LDC, * )
character :: SIDE
double precision :: TAU( * )
character :: TRANS
double precision :: WORK( * )
end subroutine dormqr
end interface
interface
subroutine dposv( UPLO, N, NRHS, A, LDA, B, LDB, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LDB
integer :: N
integer :: NRHS
double precision :: A( LDA, * )
double precision :: B( LDB, * )
character :: UPLO
end subroutine dposv
end interface
interface
subroutine dpotf2( UPLO, N, A, LDA, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: N
double precision :: A( LDA, * )
character :: UPLO
end subroutine dpotf2
end interface
interface
subroutine dpotrf( UPLO, N, A, LDA, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: N
double precision :: A( LDA, * )
character :: UPLO
end subroutine dpotrf
end interface
interface
subroutine dpotrs( UPLO, N, NRHS, A, LDA, B, LDB, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LDB
integer :: N
integer :: NRHS
double precision :: A( LDA, * )
double precision :: B( LDB, * )
character :: UPLO
end subroutine dpotrs
end interface
interface
subroutine dpptrf( UPLO, N, AP, INFO )
implicit none
integer :: INFO
integer :: N
double precision :: AP( * )
character :: UPLO
end subroutine dpptrf
end interface
interface
subroutine dspgst( ITYPE, UPLO, N, AP, BP, INFO )
implicit none
integer :: INFO
integer :: ITYPE
integer :: N
double precision :: AP( * )
double precision :: BP( * )
character :: UPLO
end subroutine dspgst
end interface
interface
subroutine dspgv( ITYPE, JOBZ, UPLO, N, AP, BP, W, Z, LDZ, WORK,&
INFO )
implicit none
integer :: INFO
integer :: ITYPE
integer :: LDZ
integer :: N
double precision :: AP( * )
double precision :: BP( * )
double precision :: W( * )
double precision :: WORK( * )
double precision :: Z( LDZ, * )
character :: JOBZ
character :: UPLO
end subroutine dspgv
end interface
interface
subroutine drscl( N, SA, SX, INCX )
implicit none
integer :: INCX
integer :: N
double precision :: SA
double precision :: SX( * )
end subroutine drscl
end interface
interface
subroutine dspev( JOBZ, UPLO, N, AP, W, Z, LDZ, WORK, INFO )
implicit none
integer :: INFO
integer :: LDZ
integer :: N
double precision :: AP( * )
character :: JOBZ
character :: UPLO
double precision :: W( * )
double precision :: WORK( * )
double precision :: Z( LDZ, * )
end subroutine dspev
end interface
interface
subroutine dsptrd( UPLO, N, AP, D, E, TAU, INFO )
implicit none
integer :: INFO
integer :: N
double precision :: AP( * )
double precision :: D( * )
double precision :: E( * )
double precision :: TAU( * )
character :: UPLO
end subroutine dsptrd
end interface
interface
subroutine dstebz( RANGE, ORDER, N, VL, VU, IL, IU, ABSTOL, D, E,&
M, NSPLIT, W, IBLOCK, ISPLIT, WORK, IWORK,&
INFO )
implicit none
integer :: IBLOCK( * )
integer :: IL
integer :: INFO
integer :: ISPLIT( * )
integer :: IU
integer :: IWORK( * )
integer :: M
integer :: N
integer :: NSPLIT
double precision :: ABSTOL
double precision :: D( * )
double precision :: E( * )
character :: ORDER
character :: RANGE
double precision :: VL
double precision :: VU
double precision :: W( * )
double precision :: WORK( * )
end subroutine dstebz
end interface
interface
subroutine dsteqr( COMPZ, N, D, E, Z, LDZ, WORK, INFO )
implicit none
integer :: INFO
integer :: LDZ
integer :: N
character :: COMPZ
double precision :: D( * )
double precision :: E( * )
double precision :: WORK( * )
double precision :: Z( LDZ, * )
end subroutine dsteqr
end interface
interface
subroutine dsterf( N, D, E, INFO )
implicit none
integer :: INFO
integer :: N
double precision :: D( * )
double precision :: E( * )
end subroutine dsterf
end interface
interface
subroutine dsyev( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: N
double precision :: A( LDA, * )
character :: JOBZ
character :: UPLO
double precision :: W( * )
double precision :: WORK( * )
end subroutine dsyev
end interface
interface
subroutine dsygs2( ITYPE, UPLO, N, A, LDA, B, LDB, INFO )
implicit none
integer :: INFO
integer :: ITYPE
integer :: LDA
integer :: LDB
integer :: N
double precision :: A( LDA, * )
double precision :: B( LDB, * )
character :: UPLO
end subroutine dsygs2
end interface
interface
subroutine dsygst( ITYPE, UPLO, N, A, LDA, B, LDB, INFO )
implicit none
integer :: INFO
integer :: ITYPE
integer :: LDA
integer :: LDB
integer :: N
double precision :: A( LDA, * )
double precision :: B( LDB, * )
character :: UPLO
end subroutine dsygst
end interface
interface
subroutine dsygv( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,&
LWORK, INFO )
implicit none
integer :: INFO
integer :: ITYPE
integer :: LDA
integer :: LDB
integer :: LWORK
integer :: N
double precision :: A( LDA, * )
double precision :: B( LDB, * )
character :: JOBZ
character :: UPLO
double precision :: W( * )
double precision :: WORK( * )
end subroutine dsygv
end interface
interface
subroutine dsysv( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, WORK,&
LWORK, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: LDB
integer :: LWORK
integer :: N
integer :: NRHS
double precision :: A( LDA, * )
double precision :: B( LDB, * )
character :: UPLO
double precision :: WORK( * )
end subroutine dsysv
end interface
interface
subroutine dsytd2( UPLO, N, A, LDA, D, E, TAU, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: N
double precision :: A( LDA, * )
double precision :: D( * )
double precision :: E( * )
double precision :: TAU( * )
character :: UPLO
end subroutine dsytd2
end interface
interface
subroutine dsytf2( UPLO, N, A, LDA, IPIV, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: N
double precision :: A( LDA, * )
character :: UPLO
end subroutine dsytf2
end interface
interface
subroutine dsytrd( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: N
double precision :: A( LDA, * )
double precision :: D( * )
double precision :: E( * )
double precision :: TAU( * )
character :: UPLO
double precision :: WORK( * )
end subroutine dsytrd
end interface
interface
subroutine dsytrf( UPLO, N, A, LDA, IPIV, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: LWORK
integer :: N
double precision :: A( LDA, * )
character :: UPLO
double precision :: WORK( * )
end subroutine dsytrf
end interface
interface
subroutine dsytrs( UPLO, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: LDB
integer :: N
integer :: NRHS
double precision :: A( LDA, * )
double precision :: B( LDB, * )
character :: UPLO
end subroutine dsytrs
end interface
interface
subroutine dtrti2( UPLO, DIAG, N, A, LDA, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: N
double precision :: A( LDA, * )
character :: DIAG
character :: UPLO
end subroutine dtrti2
end interface
interface
subroutine dtrtri( UPLO, DIAG, N, A, LDA, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: N
double precision :: A( LDA, * )
character :: DIAG
character :: UPLO
end subroutine dtrtri
end interface
interface
double precision function dzsum1( N, CX, INCX )
implicit none
integer :: INCX
integer :: N
complex*16 :: CX( * )
end function dzsum1
end interface
interface
integer function izmax1( N, CX, INCX )
implicit none
integer :: INCX
integer :: N
complex*16 :: CX( * )
end function izmax1
end interface
interface
subroutine ssterf( N, D, E, INFO )
implicit none
integer :: INFO
integer :: N
real :: D( * )
real :: E( * )
end subroutine ssterf
end interface
interface
subroutine zbdsqr( UPLO, N, NCVT, NRU, NCC, D, E, VT, LDVT, U,&
LDU, C, LDC, RWORK, INFO )
implicit none
integer :: INFO
integer :: LDC
integer :: LDU
integer :: LDVT
integer :: N
integer :: NCC
integer :: NCVT
integer :: NRU
complex*16 :: C( LDC, * )
double precision :: D( * )
double precision :: E( * )
double precision :: RWORK( * )
complex*16 :: U( LDU, * )
character :: UPLO
complex*16 :: VT( LDVT, * )
end subroutine zbdsqr
end interface
interface
subroutine zgebak( JOB, SIDE, N, ILO, IHI, SCALE, M, V, LDV,&
INFO )
implicit none
integer :: IHI
integer :: ILO
integer :: INFO
integer :: LDV
integer :: M
integer :: N
character :: JOB
double precision :: SCALE( * )
character :: SIDE
complex*16 :: V( LDV, * )
end subroutine zgebak
end interface
interface
subroutine zgebal( JOB, N, A, LDA, ILO, IHI, SCALE, INFO )
implicit none
integer :: IHI
integer :: ILO
integer :: INFO
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
character :: JOB
double precision :: SCALE( * )
end subroutine zgebal
end interface
interface
subroutine zgebd2( M, N, A, LDA, D, E, TAUQ, TAUP, WORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
double precision :: D( * )
double precision :: E( * )
complex*16 :: TAUP( * )
complex*16 :: TAUQ( * )
complex*16 :: WORK( * )
end subroutine zgebd2
end interface
interface
subroutine zgebrd( M, N, A, LDA, D, E, TAUQ, TAUP, WORK, LWORK,&
INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
complex*16 :: A( LDA, * )
double precision :: D( * )
double precision :: E( * )
complex*16 :: TAUP( * )
complex*16 :: TAUQ( * )
complex*16 :: WORK( * )
end subroutine zgebrd
end interface
interface
subroutine zgees( JOBVS, SORT, SELECT, N, A, LDA, SDIM, W, VS,&
LDVS, WORK, LWORK, RWORK, BWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LDVS
integer :: LWORK
integer :: N
integer :: SDIM
complex*16 :: A( LDA, * )
logical :: BWORK( * )
character :: JOBVS
double precision :: RWORK( * )
logical :: SELECT
character :: SORT
complex*16 :: VS( LDVS, * )
complex*16 :: W( * )
complex*16 :: WORK( * )
end subroutine zgees
end interface
interface
subroutine zgeev( JOBVL, JOBVR, N, A, LDA, W, VL, LDVL, VR, LDVR,&
WORK, LWORK, RWORK, INFO )
implicit none
character :: JOBVL
character :: JOBVR
integer :: INFO
integer :: LDA
integer :: LDVL
integer :: LDVR
integer :: LWORK
integer :: N
double precision :: RWORK( * )
complex*16 :: A( LDA, * )
complex*16 :: VL( LDVL, * )
complex*16 :: VR( LDVR, * )
complex*16 :: W( * )
complex*16 :: WORK( * )
end subroutine zgeev
end interface
interface
subroutine zgehd2( N, ILO, IHI, A, LDA, TAU, WORK, INFO )
implicit none
integer :: IHI
integer :: ILO
integer :: INFO
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: TAU( * )
complex*16 :: WORK( * )
end subroutine zgehd2
end interface
interface
subroutine zgehrd( N, ILO, IHI, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: IHI
integer :: ILO
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: TAU( * )
complex*16 :: WORK( LWORK )
end subroutine zgehrd
end interface
interface
subroutine zgelq2( M, N, A, LDA, TAU, WORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: TAU( * )
complex*16 :: WORK( * )
end subroutine zgelq2
end interface
interface
subroutine zgelqf( M, N, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: TAU( * )
complex*16 :: WORK( * )
end subroutine zgelqf
end interface
interface
subroutine zgeqr2( M, N, A, LDA, TAU, WORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: TAU( * )
complex*16 :: WORK( * )
end subroutine zgeqr2
end interface
interface
subroutine zgeqrf( M, N, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: TAU( * )
complex*16 :: WORK( * )
end subroutine zgeqrf
end interface
!interface
! subroutine zgesv( N, NRHS, A, LDA, IPIV, B, LDB, INFO )
! implicit none
! integer :: INFO
! integer :: IPIV( * )
! integer :: LDA
! integer :: LDB
! integer :: N
! integer :: NRHS
! complex*16 :: A( LDA, * )
! complex*16 :: B( LDB, * )
! end subroutine zgesv
!end interface
interface
subroutine zgesvd( JOBU, JOBVT, M, N, A, LDA, S, U, LDU, VT, LDVT,&
WORK, LWORK, RWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LDU
integer :: LDVT
integer :: LWORK
integer :: M
integer :: N
complex*16 :: A( LDA, * )
character :: JOBU
character :: JOBVT
double precision :: RWORK( * )
double precision :: S( * )
complex*16 :: U( LDU, * )
complex*16 :: VT( LDVT, * )
complex*16 :: WORK( * )
end subroutine zgesvd
end interface
interface
subroutine zgetf2( M, N, A, LDA, IPIV, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
end subroutine zgetf2
end interface
interface
subroutine zgetri( N, A, LDA, IPIV, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: N
integer :: IPIV( * )
complex*16 :: A( LDA, * )
complex*16 :: WORK( * )
end subroutine zgetri
end interface
!interface
! subroutine zgetrf( M, N, A, LDA, IPIV, INFO )
! implicit none
! integer :: INFO
! integer :: IPIV( * )
! integer :: LDA
! integer :: M
! integer :: N
! complex*16 :: A( LDA, * )
! end subroutine zgetrf
!end interface
interface
subroutine zgetrs( TRANS, N, NRHS, A, LDA, IPIV, B, LDB, INFO )
implicit none
integer :: INFO
integer :: IPIV( * )
integer :: LDA
integer :: LDB
integer :: N
integer :: NRHS
complex*16 :: A( LDA, * )
complex*16 :: B( LDB, * )
character :: TRANS
end subroutine zgetrs
end interface
!interface
! subroutine zheev( JOBZ, UPLO, N, A, LDA, W, WORK, LWORK, RWORK, INFO )
! implicit none
! integer :: INFO
! integer :: LDA
! integer :: LWORK
! integer :: N
! complex*16 :: A( LDA, * )
! character :: JOBZ
! double precision :: RWORK( * )
! character :: UPLO
! double precision :: W( * )
! complex*16 :: WORK( * )
! end subroutine zheev
!end interface
interface
subroutine zhegs2( ITYPE, UPLO, N, A, LDA, B, LDB, INFO )
implicit none
integer :: INFO
integer :: ITYPE
integer :: LDA
integer :: LDB
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: B( LDB, * )
character :: UPLO
end subroutine zhegs2
end interface
!interface
! subroutine zhegst( ITYPE, UPLO, N, A, LDA, B, LDB, INFO )
! implicit none
! integer :: INFO
! integer :: ITYPE
! integer :: LDA
! integer :: LDB
! integer :: N
! complex*16 :: A( LDA, * )
! complex*16 :: B( LDB, * )
! character :: UPLO
! end subroutine zhegst
!end interface
!interface
! subroutine zhegv( ITYPE, JOBZ, UPLO, N, A, LDA, B, LDB, W, WORK,&
! LWORK, RWORK, INFO )
! implicit none
! integer :: INFO
! integer :: ITYPE
! integer :: LDA
! integer :: LDB
! integer :: LWORK
! integer :: N
! complex*16 :: A( LDA, * )
! complex*16 :: B( LDB, * )
! character :: JOBZ
! double precision :: RWORK( * )
! character :: UPLO
! double precision :: W( * )
! complex*16 :: WORK( * )
! end subroutine zhegv
!end interface
interface
subroutine zhetd2( UPLO, N, A, LDA, D, E, TAU, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
double precision :: D( * )
double precision :: E( * )
complex*16 :: TAU( * )
character :: UPLO
end subroutine zhetd2
end interface
interface
subroutine zhetrd( UPLO, N, A, LDA, D, E, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: LWORK
integer :: N
complex*16 :: A( LDA, * )
double precision :: D( * )
double precision :: E( * )
complex*16 :: TAU( * )
character :: UPLO
complex*16 :: WORK( * )
end subroutine zhetrd
end interface
!interface
! subroutine zhpev( JOBZ, UPLO, N, AP, W, Z, LDZ, WORK, RWORK, INFO )
! implicit none
! integer :: INFO
! integer :: LDZ
! integer :: N
! complex*16 :: AP( * )
! character :: JOBZ
! double precision :: RWORK( * )
! character :: UPLO
! double precision :: W( * )
! complex*16 :: WORK( * )
! complex*16 :: Z( LDZ, * )
! end subroutine zhpev
!end interface
!interface
! subroutine zhpevx( JOBZ, RANGE, UPLO, N, AP, VL, VU, IL, IU,&
! ABSTOL, M, W, Z, LDZ, WORK, RWORK, IWORK,&
! IFAIL, INFO )
! implicit none
! integer :: IFAIL( * )
! integer :: IL
! integer :: INFO
! integer :: IU
! integer :: IWORK( * )
! integer :: LDZ
! integer :: M
! integer :: N
! double precision :: ABSTOL
! complex*16 :: AP( * )
! character :: JOBZ
! character :: RANGE
! double precision :: RWORK( * )
! character :: UPLO
! double precision :: VL
! double precision :: VU
! double precision :: W( * )
! complex*16 :: WORK( * )
! complex*16 :: Z( LDZ, * )
! end subroutine zhpevx
!end interface
interface
subroutine zhpgst( ITYPE, UPLO, N, AP, BP, INFO )
implicit none
integer :: INFO
integer :: ITYPE
integer :: N
complex*16 :: AP( * )
complex*16 :: BP( * )
character :: UPLO
end subroutine zhpgst
end interface
!interface
! subroutine zhpgv( ITYPE, JOBZ, UPLO, N, AP, BP, W, Z, LDZ, WORK,&
! RWORK, INFO )
! implicit none
! integer :: INFO
! integer :: ITYPE
! integer :: LDZ
! integer :: N
! complex*16 :: AP( * )
! complex*16 :: BP( * )
! character :: JOBZ
! double precision :: RWORK( * )
! character :: UPLO
! double precision :: W( * )
! complex*16 :: WORK( * )
! complex*16 :: Z( LDZ, * )
! end subroutine zhpgv
!end interface
interface
subroutine zhptrd( UPLO, N, AP, D, E, TAU, INFO )
implicit none
integer :: INFO
integer :: N
complex*16 :: AP( * )
double precision :: D( * )
double precision :: E( * )
complex*16 :: TAU( * )
character :: UPLO
end subroutine zhptrd
end interface
interface
subroutine zhseqr( JOB, COMPZ, N, ILO, IHI, H, LDH, W, Z, LDZ,&
WORK, LWORK, INFO )
implicit none
integer :: IHI
integer :: ILO
integer :: INFO
integer :: LDH
integer :: LDZ
integer :: LWORK
integer :: N
character :: COMPZ
complex*16 :: H( LDH, * )
character :: JOB
complex*16 :: W( * )
complex*16 :: WORK( * )
complex*16 :: Z( LDZ, * )
end subroutine zhseqr
end interface
interface
subroutine zlabrd( M, N, NB, A, LDA, D, E, TAUQ, TAUP, X, LDX, Y,&
LDY )
implicit none
integer :: LDA
integer :: LDX
integer :: LDY
integer :: M
integer :: N
integer :: NB
complex*16 :: A( LDA, * )
double precision :: D( * )
double precision :: E( * )
complex*16 :: TAUP( * )
complex*16 :: TAUQ( * )
complex*16 :: X( LDX, * )
complex*16 :: Y( LDY, * )
end subroutine zlabrd
end interface
interface
subroutine zlacgv( N, X, INCX )
implicit none
integer :: INCX
integer :: N
complex*16 :: X( * )
end subroutine zlacgv
end interface
interface
subroutine zlacon( N, V, X, EST, KASE )
implicit none
integer :: KASE
integer :: N
double precision :: EST
complex*16 :: V( N )
complex*16 :: X( N )
end subroutine zlacon
end interface
interface
subroutine zlacpy( UPLO, M, N, A, LDA, B, LDB )
implicit none
integer :: LDA
integer :: LDB
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: B( LDB, * )
character :: UPLO
end subroutine zlacpy
end interface
interface
double complex function zladiv( X, Y )
implicit none
complex*16 :: X
complex*16 :: Y
end function zladiv
end interface
interface
subroutine zlahqr( WANTT, WANTZ, N, ILO, IHI, H, LDH, W, ILOZ,&
IHIZ, Z, LDZ, INFO )
implicit none
integer :: IHI
integer :: IHIZ
integer :: ILO
integer :: ILOZ
integer :: INFO
integer :: LDH
integer :: LDZ
integer :: N
complex*16 :: H( LDH, * )
complex*16 :: W( * )
logical :: WANTT
logical :: WANTZ
complex*16 :: Z( LDZ, * )
end subroutine zlahqr
end interface
interface
subroutine zlahrd( N, K, NB, A, LDA, TAU, T, LDT, Y, LDY )
implicit none
integer :: K
integer :: LDA
integer :: LDT
integer :: LDY
integer :: N
integer :: NB
complex*16 :: A( LDA, * )
complex*16 :: T( LDT, NB )
complex*16 :: TAU( NB )
complex*16 :: Y( LDY, NB )
end subroutine zlahrd
end interface
interface
subroutine zlahr2( N, K, NB, A, LDA, TAU, T, LDT, Y, LDY )
implicit none
integer :: K
integer :: LDA
integer :: LDT
integer :: LDY
integer :: N
integer :: NB
complex*16 :: A( LDA, * )
complex*16 :: T( LDT, NB )
complex*16 :: TAU( NB )
complex*16 :: Y( LDY, NB )
end subroutine zlahr2
end interface
interface
double precision function zlange( NORM, M, N, A, LDA, WORK )
implicit none
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
character :: NORM
double precision :: WORK( * )
end function zlange
end interface
interface
double precision function zlanhe( NORM, UPLO, N, A, LDA, WORK )
implicit none
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
character :: NORM
character :: UPLO
double precision :: WORK( * )
end function zlanhe
end interface
interface
double precision function zlanhp( NORM, UPLO, N, AP, WORK )
implicit none
integer :: N
complex*16 :: AP( * )
character :: NORM
character :: UPLO
double precision :: WORK( * )
end function zlanhp
end interface
interface
double precision function zlanhs( NORM, N, A, LDA, WORK )
implicit none
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
character :: NORM
double precision :: WORK( * )
end function zlanhs
end interface
interface
subroutine zlaqr0( WANTT, WANTZ, N, ILO, IHI, H, LDH, W, ILOZ,&
IHIZ, Z, LDZ, WORK, LWORK, INFO )
implicit none
integer :: IHI
integer :: IHIZ
integer :: ILO
integer :: ILOZ
integer :: INFO
integer :: LDH
integer :: LDZ
integer :: LWORK
integer :: N
complex*16 :: H( LDH, * )
complex*16 :: W( * )
complex*16 :: WORK( * )
complex*16 :: Z( LDZ, * )
logical :: WANTT
logical :: WANTZ
end subroutine zlaqr0
end interface
interface
subroutine zlaqr1( N, H, LDH, S1, S2, V )
implicit none
integer :: LDH
integer :: N
complex*16 :: S1
complex*16 :: S2
complex*16 :: H( LDH, * )
complex*16 :: V( * )
end subroutine zlaqr1
end interface
interface
subroutine zlaqr2( WANTT, WANTZ, N, KTOP, KBOT, NW, H, LDH, ILOZ,&
IHIZ, Z, LDZ, NS, ND, SH, V, LDV, NH, T, LDT,&
NV, WV, LDWV, WORK, LWORK )
implicit none
integer :: IHIZ, ILOZ, KBOT, KTOP, LDH, LDT
integer :: LDV, LDWV, LDZ, LWORK, N, ND, NH
integer :: NS, NV, NW
logical :: WANTT, WANTZ
complex*16 :: H( LDH, * ), SH( * ), T( LDT, * )
complex*16 :: V( LDV, * ),WORK( * ), WV( LDWV, * ), Z( LDZ, * )
end subroutine zlaqr2
end interface
interface
subroutine zlaqr3( WANTT, WANTZ, N, KTOP, KBOT, NW, H, LDH, ILOZ,&
IHIZ, Z, LDZ, NS, ND, SH, V, LDV, NH, T, LDT,&
NV, WV, LDWV, WORK, LWORK )
implicit none
integer :: IHIZ, ILOZ, KBOT, KTOP, LDH, LDT, LDV, LDWV
integer :: LDZ, LWORK, N, ND, NH, NS, NV, NW
logical :: WANTT, WANTZ
complex*16 :: H( LDH, * ), SH( * ), T( LDT, * )
complex*16 :: V( LDV, * ),WORK( * ), WV( LDWV, * ), Z( LDZ, * )
end subroutine zlaqr3
end interface
interface
subroutine zlaqr4( WANTT, WANTZ, N, ILO, IHI, H, LDH, W, ILOZ,&
IHIZ, Z, LDZ, WORK, LWORK, INFO )
implicit none
integer :: IHI, IHIZ, ILO, ILOZ, INFO, LDH, LDZ, LWORK, N
logical :: WANTT, WANTZ
complex*16 :: H( LDH, * ), W( * ), WORK( * ), Z( LDZ, * )
end subroutine zlaqr4
end interface
interface
subroutine zlaqr5( WANTT, WANTZ, KACC22, N, KTOP, KBOT, NSHFTS, S,&
H, LDH, ILOZ, IHIZ, Z, LDZ, V, LDV, U, LDU, NV,&
WV, LDWV, NH, WH, LDWH )
implicit none
integer :: IHIZ, ILOZ, KACC22, KBOT, KTOP, LDH, LDU, LDV
integer :: LDWH, LDWV, LDZ, N, NH, NSHFTS, NV
logical :: WANTT, WANTZ
complex*16 :: H( LDH, * ), S( * ), U( LDU, * ), V( LDV, * )
complex*16 :: WH( LDWH, * ), WV( LDWV, * ), Z( LDZ, * )
end subroutine zlaqr5
end interface
interface
subroutine zlarf( SIDE, M, N, V, INCV, TAU, C, LDC, WORK )
implicit none
integer :: INCV
integer :: LDC
integer :: M
integer :: N
complex*16 :: C( LDC, * )
character :: SIDE
complex*16 :: TAU
complex*16 :: V( * )
complex*16 :: WORK( * )
end subroutine zlarf
end interface
interface
subroutine zlarfb( SIDE, TRANS, DIRECT, STOREV, M, N, K, V, LDV,&
T, LDT, C, LDC, WORK, LDWORK )
implicit none
integer :: K
integer :: LDC
integer :: LDT
integer :: LDV
integer :: LDWORK
integer :: M
integer :: N
complex*16 :: C( LDC, * )
character :: DIRECT
character :: SIDE
character :: STOREV
complex*16 :: T( LDT, * )
character :: TRANS
complex*16 :: V( LDV, * )
complex*16 :: WORK( LDWORK, * )
end subroutine zlarfb
end interface
interface
subroutine zlarfg( N, ALPHA, X, INCX, TAU )
implicit none
integer :: INCX
integer :: N
complex*16 :: ALPHA
complex*16 :: TAU
complex*16 :: X( * )
end subroutine zlarfg
end interface
interface
subroutine zlarft( DIRECT, STOREV, N, K, V, LDV, TAU, T, LDT )
implicit none
integer :: K
integer :: LDT
integer :: LDV
integer :: N
character :: DIRECT
character :: STOREV
complex*16 :: T( LDT, * )
complex*16 :: TAU( * )
complex*16 :: V( LDV, * )
end subroutine zlarft
end interface
interface
subroutine zlarfx( SIDE, M, N, V, TAU, C, LDC, WORK )
implicit none
integer :: LDC
integer :: M
integer :: N
complex*16 :: C( LDC, * )
character :: SIDE
complex*16 :: TAU
complex*16 :: V( * )
complex*16 :: WORK( * )
end subroutine zlarfx
end interface
interface
subroutine zlartg( F, G, CS, SN, R )
implicit none
double precision :: CS
complex*16 :: F
complex*16 :: G
complex*16 :: R
complex*16 :: SN
end subroutine zlartg
end interface
interface
subroutine zlascl( TYPE, KL, KU, CFROM, CTO, M, N, A, LDA, INFO )
implicit none
integer :: INFO
integer :: KL
integer :: KU
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
double precision :: CFROM
double precision :: CTO
character :: TYPE
end subroutine zlascl
end interface
interface
subroutine zlaset( UPLO, M, N, ALPHA, BETA, A, LDA )
implicit none
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: BETA
character :: UPLO
end subroutine zlaset
end interface
interface
subroutine zlasr( SIDE, PIVOT, DIRECT, M, N, C, S, A, LDA )
implicit none
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
double precision :: C( * )
character :: DIRECT
character :: PIVOT
double precision :: S( * )
character :: SIDE
end subroutine zlasr
end interface
interface
subroutine zlassq( N, X, INCX, SCALE, SUMSQ )
implicit none
integer :: INCX
integer :: N
double precision :: SCALE
double precision :: SUMSQ
complex*16 :: X( * )
end subroutine zlassq
end interface
interface
subroutine zlaswp( N, A, LDA, K1, K2, IPIV, INCX )
implicit none
integer :: INCX
integer :: IPIV( * )
integer :: K1
integer :: K2
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
end subroutine zlaswp
end interface
interface
subroutine zlatrd( UPLO, N, NB, A, LDA, E, TAU, W, LDW )
implicit none
integer :: LDA
integer :: LDW
integer :: N
integer :: NB
complex*16 :: A( LDA, * )
double precision :: E( * )
complex*16 :: TAU( * )
character :: UPLO
complex*16 :: W( LDW, * )
end subroutine zlatrd
end interface
interface
subroutine zlatrs( UPLO, TRANS, DIAG, NORMIN, N, A, LDA, X, SCALE,&
CNORM, INFO )
implicit none
character :: DIAG, NORMIN, TRANS, UPLO
integer :: INFO, LDA, N
double precision :: SCALE
double precision :: CNORM( * )
complex*16 :: A( LDA, * ), X( * )
end subroutine zlatrs
end interface
interface
subroutine zlazro( M, N, ALPHA, BETA, A, LDA )
implicit none
integer :: LDA
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: ALPHA
complex*16 :: BETA
end subroutine zlazro
end interface
interface
subroutine zpotf2( UPLO, N, A, LDA, INFO )
implicit none
integer :: INFO
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
character :: UPLO
end subroutine zpotf2
end interface
!interface
! subroutine zpotrf( UPLO, N, A, LDA, INFO )
! implicit none
! integer :: INFO
! integer :: LDA
! integer :: N
! complex*16 :: A( LDA, * )
! character :: UPLO
! end subroutine zpotrf
!end interface
interface
subroutine zpptrf( UPLO, N, AP, INFO )
implicit none
integer :: INFO
integer :: N
complex*16 :: AP( * )
character :: UPLO
end subroutine zpptrf
end interface
interface
subroutine zrot( N, CX, INCX, CY, INCY, C, S )
implicit none
integer :: INCX
integer :: INCY
integer :: N
double precision :: C
complex*16 :: CX( * )
complex*16 :: CY( * )
complex*16 :: S
end subroutine zrot
end interface
interface
subroutine ztrevc( SIDE, HOWMNY, SELECT, N, T, LDT, VL, LDVL, VR,&
LDVR, MM, M, WORK, RWORK, INFO )
implicit none
character :: HOWMNY, SIDE
integer :: INFO, LDT, LDVL, LDVR, M, MM, N
logical :: SELECT( * )
double precision :: RWORK( * )
complex*16 :: T( LDT, * ), VL( LDVL, * ), VR( LDVR, * )
complex*16 :: WORK( * )
end subroutine ztrevc
end interface
interface
subroutine ztrexc( COMPQ, N, T, LDT, Q, LDQ, IFST, ILST, INFO )
implicit none
integer :: IFST
integer :: ILST
integer :: INFO
integer :: LDQ
integer :: LDT
integer :: N
character :: COMPQ
complex*16 :: Q( LDQ, * )
complex*16 :: T( LDT, * )
end subroutine ztrexc
end interface
interface
subroutine ztrsen( JOB, COMPQ, SELECT, N, T, LDT, Q, LDQ, W, M, S,&
SEP, WORK, LWORK, INFO )
implicit none
integer :: INFO
integer :: LDQ
integer :: LDT
integer :: LWORK
integer :: M
integer :: N
character :: COMPQ
character :: JOB
complex*16 :: Q( LDQ, * )
double precision :: S
logical :: SELECT( * )
double precision :: SEP
complex*16 :: T( LDT, * )
complex*16 :: W( * )
complex*16 :: WORK( * )
end subroutine ztrsen
end interface
interface
subroutine ztrsyl( TRANA, TRANB, ISGN, M, N, A, LDA, B, LDB, C,&
LDC, SCALE, INFO )
implicit none
integer :: INFO
integer :: ISGN
integer :: LDA
integer :: LDB
integer :: LDC
integer :: M
integer :: N
complex*16 :: A( LDA, * )
complex*16 :: B( LDB, * )
complex*16 :: C( LDC, * )
double precision :: SCALE
character :: TRANA
character :: TRANB
end subroutine ztrsyl
end interface
interface
subroutine ztrti2( UPLO, DIAG, N, A, LDA, INFO )
implicit none
character :: DIAG
character :: UPLO
integer :: INFO
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
end subroutine ztrti2
end interface
interface
subroutine ztrtri( UPLO, DIAG, N, A, LDA, INFO )
implicit none
character :: DIAG
character :: UPLO
integer :: INFO
integer :: LDA
integer :: N
complex*16 :: A( LDA, * )
end subroutine ztrtri
end interface
interface
subroutine zungqr( M, N, K, A, LDA, TAU, WORK, LWORK, INFO )
implicit none
integer :: INFO, K, LDA, LWORK, M, N
complex*16 :: A( LDA, * ), TAU( * ), WORK( * )
end subroutine zungqr
end interface
end module m_linalg_interfaces
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_numeric_tools.F90 0000664 0000000 0000000 00000366022 13701103005 0022066 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/m_numeric_tools
!! NAME
!! m_numeric_tools
!!
!! FUNCTION
!! This module contains basic tools for numeric computations.
!!
!! COPYRIGHT
!! Copyright (C) 2008-2016 ABINIT group (MG, GMR, MJV, XG, MVeithen)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
MODULE m_numeric_tools
use defs_basis
use m_errors
use m_profiling_abi
use m_linalg_interfaces
implicit none
private
public :: arth ! Return an arithmetic progression
public :: geop ! Return a geometric progression
public :: reverse ! Reverse a 1D array *IN PLACE*
public :: set2unit ! Set the matrix to be a unit matrix (if it is square)
public :: get_trace ! Calculate the trace of a square matrix
public :: get_diag ! Return the diagonal of a matrix as a vector
public :: isdiagmat ! True if matrix is diagonal
public :: r2c,c2r ! Transfer complex data stored in a real array to a complex array and vice versa
public :: iseven ! Return .TRUE. if int is even
public :: isinteger ! Return .TRUE. if all elements of rr differ from an integer by less than tol
public :: is_zero ! Return .TRUE. if all elements of rr differ from zero by less than tol
public :: bisect ! Given a monotonic array A and x find j such that A(j)>x>A(j+1) using bisection
public :: imax_loc ! Index of maxloc on an array returned as scalar instead of array-valued quantity
public :: imin_loc ! Index of minloc on an array returned as scalar instead of array-valued quantity
public :: lfind ! Find the index of the first occurrence of .True. in a logical array.
public :: list2blocks ! Given a list of integers, find the number of contiguos groups of values.
public :: mask2blocks ! Find groups of .TRUE. elements in a logical mask.
public :: linfit ! Perform a linear fit, y=ax+b, of data
public :: llsfit_svd ! Linear least squares fit with SVD of an user-defined set of functions
public :: polyn_interp ! Polynomial interpolation with Nevilles"s algorithms, error estimate is reported
public :: quadrature ! Driver routine for performing quadratures in finite domains using different algorithms
public :: simpson_cplx ! Integrate a complex function via extended Simpson's rule.
public :: hermitianize ! Force a square matrix to be hermitian
public :: mkherm ! Make the complex array(2,ndim,ndim) hermitian, by adding half of it to its hermitian conjugate.
public :: symmetrize ! Force a square matrix to be symmetric
public :: print_arr ! Print a vector/array
public :: pade,dpade ! Functions for Pade approximation (complex case)
public :: newrap_step ! Apply single step Newton-Raphson method to find root of a complex function
public :: OPERATOR(.x.) ! Cross product of two 3D vectors
public :: l2norm ! Return the length (ordinary L2 norm) of a vector
public :: remove_copies ! Find the subset of inequivalent items in a list.
public :: denominator ! Return the denominator of a rational number.
public :: mincm ! Return the minimum common multiple of two integers.
public :: continued_fract ! Routine to calculate the continued fraction (see description).
public :: cmplx_sphcart ! Convert an array of cplx numbers from spherical to Cartesian coordinates or vice versa.
public :: pfactorize ! Factorize a number in terms of an user-specified set of prime factors.
public :: isordered ! Check the ordering of a sequence.
public :: wrap2_zero_one ! Transforms a real number in a reduced number in the interval [0,1[ where 1 is not included (tol12)
public :: wrap2_pmhalf ! Transforms a real number in areduced number in the interval ]-1/2,1/2] where -1/2 is not included (tol12)
public :: interpol3d ! Linear interpolation in 3D
public :: interpol3d_indices ! Computes the indices in a cube which are neighbors to the point to be ! interpolated in interpol3d
public :: simpson_int ! Simpson integral of a tabulated function. Returns arrays with integrated values
public :: simpson ! Simpson integral of a tabulated function. Returns scalar with the integral on the full mesh.
public :: rhophi ! Compute the phase and the module of a complex number.
interface arth
module procedure arth_int
module procedure arth_rdp
end interface arth
interface reverse
module procedure arth_int
module procedure arth_rdp
end interface reverse
interface set2unit
module procedure unit_matrix_int
module procedure unit_matrix_rdp
module procedure unit_matrix_cdp
end interface set2unit
interface get_trace
module procedure get_trace_int
module procedure get_trace_rdp
module procedure get_trace_cdp
end interface get_trace
interface get_diag
module procedure get_diag_rdp
module procedure get_diag_cdp
end interface get_diag
interface isdiagmat
module procedure isdiagmat_int
module procedure isdiagmat_rdp
!module procedure isdiagmat_cdp
end interface isdiagmat
interface r2c
module procedure rdp2cdp_1D
module procedure rdp2cdp_2D
module procedure rdp2cdp_3D
module procedure rdp2cdp_4D
module procedure rdp2cdp_5D
module procedure rdp2cdp_6D
end interface r2c
interface c2r
module procedure cdp2rdp_1D
module procedure cdp2rdp_2D
module procedure cdp2rdp_3D
module procedure cdp2rdp_4D
module procedure cdp2rdp_5D
end interface c2r
interface isinteger
module procedure is_integer_0d
module procedure is_integer_1d
end interface isinteger
interface is_zero
module procedure is_zero_rdp_0d
module procedure is_zero_rdp_1d
end interface is_zero
interface bisect
module procedure bisect_rdp
module procedure bisect_int
end interface bisect
interface imax_loc
module procedure imax_loc_int
module procedure imax_loc_rdp
end interface imax_loc
interface imin_loc
module procedure imin_loc_int
module procedure imin_loc_rdp
end interface imin_loc
interface linfit
module procedure linfit_rdp
module procedure linfit_spc
module procedure linfit_dpc
end interface linfit
interface hermitianize
module procedure hermitianize_spc
module procedure hermitianize_dpc
end interface hermitianize
interface symmetrize
module procedure symmetrize_spc
module procedure symmetrize_dpc
end interface symmetrize
interface print_arr !TODO add prtm
module procedure print_arr1d_spc
module procedure print_arr1d_dpc
module procedure print_arr2d_spc
module procedure print_arr2d_dpc
end interface print_arr
interface operator (.x.)
module procedure cross_product_int
module procedure cross_product_rdp
end interface
interface l2norm
module procedure l2norm_rdp
end interface l2norm
interface isordered
module procedure isordered_rdp
end interface isordered
!!***
!----------------------------------------------------------------------
!!****t* m_numeric_tools/stats_t
!! NAME
!! stats_t
!!
!! FUNCTION
!! Statistical parameters of a data distribution.
!!
!! SOURCE
type,public :: stats_t
real(dp) :: mean
real(dp) :: stdev
real(dp) :: min
real(dp) :: max
end type stats_t
public :: stats_eval ! Calculate the statistical parameters of a data distribution.
!!***
!----------------------------------------------------------------------
!!****t* m_numeric_tools/vdiff_t
!! NAME
!! vdiff_t
!!
!! FUNCTION
!! Estimate the "distance" between two functions tabulated on a homogeneous grid.
!! Use `vidff` function to construct the object.
!!
!! SOURCE
type,public :: vdiff_t
real(dp) :: int_adiff ! \int |f1-f2| dr
real(dp) :: mean_adiff ! Mean {|f1-f2|}
real(dp) :: stdev_adiff ! Standard deviation of {|f1-f2|}
real(dp) :: min_adiff ! Min {|f1-f2|}
real(dp) :: max_adiff ! Max {|f1-f2|}
real(dp) :: l1_rerr ! (\int |f1-f2| dr) / (\int |f2| dr)
end type vdiff_t
public :: vdiff_eval ! Estimate the "distance" between two functions tabulated on a homogeneous grid.
public :: vdiff_print ! Print vdiff_t to formatted file.
!!***
CONTAINS !===========================================================
!!***
!!****f* m_numeric_tools/arth_int
!! NAME
!! arth_int
!!
!! FUNCTION
!! Returns an array of length nn containing an arithmetic progression whose
!! starting value is start and whose step is step.
!!
!! INPUTS
!! start=initial point
!! step=the increment
!! nn=the number of points
!!
!! OUTPUT
!! arth(nn)=the progression
!!
!! SOURCE
pure function arth_int(start,step,nn)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'arth_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nn
integer,intent(in) :: start,step
integer :: arth_int(nn)
!Local variables-------------------------------
integer :: ii
! *********************************************************************
select case (nn)
case (1:)
arth_int(1)=start
do ii=2,nn
arth_int(ii)=arth_int(ii-1)+step
end do
case (0)
RETURN
end select
end function arth_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/arth_rdp
!! NAME
!! arth_rdp
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function arth_rdp(start,step,nn)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'arth_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nn
real(dp),intent(in) :: start,step
real(dp) :: arth_rdp(nn)
!Local variables-------------------------------
integer :: ii
! *********************************************************************
select case (nn)
case (1:)
arth_rdp(1)=start
do ii=2,nn
arth_rdp(ii)=arth_rdp(ii-1)+step
end do
case (0)
RETURN
end select
end function arth_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/geop
!! NAME
!! geop
!!
!! FUNCTION
!! Returns an array of length nn containing a geometric progression whose
!! starting value is start and whose factor is factor!
!!
!! INPUTS
!! start=initial point
!! factor=the factor of the geometric progression
!! nn=the number of points
!!
!! OUTPUT
!! geop(nn)=the progression
!!
!! SOURCE
pure function geop(start,factor,nn) result(res)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'geop'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: start,factor
integer,intent(in) :: nn
real(dp) :: res(nn)
!Local variables-------------------------------
integer :: ii
! *********************************************************************
if (nn>0) res(1)=start
do ii=2,nn
res(ii)=res(ii-1)*factor
end do
end function geop
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/reverse_int
!! NAME
!! reverse_int
!!
!! FUNCTION
!! Reverse a 1D array *IN PLACE*. Target: INT arrays
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine reverse_int(arr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'reverse_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(inout) :: arr(:)
!arrays
integer :: ii,nn,swap
! *************************************************************************
nn = SIZE(arr)
if (nn <= 1) return
do ii=1,nn/2
swap = arr(ii)
arr(ii) = arr(nn-ii+1)
arr(nn-ii+1) = swap
end do
end subroutine reverse_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/reverse_rdp
!! NAME
!! reverse_rdp
!!
!! FUNCTION
!! Reverse a 1D array *IN PLACE*. Target: DP arrays
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine reverse_rdp(arr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'reverse_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(inout) :: arr(:)
!arrays
integer :: ii,nn
real(dp) :: swap
! *************************************************************************
nn = SIZE(arr)
if (nn <= 1) return
do ii=1,nn/2
swap = arr(ii)
arr(ii) = arr(nn-ii+1)
arr(nn-ii+1) = swap
end do
end subroutine reverse_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/unit_matrix_int
!! NAME
!! unit_matrix_int
!!
!! FUNCTION
!! Set the matrix matrix to be a unit matrix (if it is square).
!!
!! SIDE EFFECTS
!! matrix(:,:)=set to unit on exit
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
pure subroutine unit_matrix_int(matrix)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unit_matrix_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(inout) :: matrix(:,:)
!Local variables-------------------------------
!scalars
integer :: ii,nn
! *********************************************************************
nn=MIN(SIZE(matrix,DIM=1),SIZE(matrix,DIM=2))
matrix(:,:)=0
do ii=1,nn
matrix(ii,ii)=1
end do
end subroutine unit_matrix_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/unit_matrix_rdp
!! NAME
!! unit_matrix_rdp
!!
!! FUNCTION
!! Set the matrix matrix to be a unit matrix (if it is square).
!!
!! SIDE EFFECTS
!! matrix(:,:)=set to unit on exit
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
pure subroutine unit_matrix_rdp(matrix)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unit_matrix_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp),intent(inout) :: matrix(:,:)
!Local variables-------------------------------
!scalars
integer :: ii,nn
! *********************************************************************
nn=MIN(SIZE(matrix,DIM=1),SIZE(matrix,DIM=2))
matrix(:,:)=zero
do ii=1,nn
matrix(ii,ii)=one
end do
end subroutine unit_matrix_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/unit_matrix_cdp
!! NAME
!! unit_matrix_cdp
!!
!! FUNCTION
!! Set the matrix matrix to be a unit matrix (if it is square).
!!
!! SIDE EFFECTS
!! matrix(:,:)=set to unit on exit
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
pure subroutine unit_matrix_cdp(matrix)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'unit_matrix_cdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
complex(dpc),intent(inout) :: matrix(:,:)
!Local variables-------------------------------
!scalars
integer :: ii,nn
! *********************************************************************
nn=MIN(SIZE(matrix,DIM=1),SIZE(matrix,DIM=2))
matrix=czero
do ii=1,nn
matrix(ii,ii)=cone
end do
end subroutine unit_matrix_cdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/get_trace_int
!! NAME
!! get_trace_int
!!
!! FUNCTION
!! Calculate the trace of a square matrix
!!
!! INPUTS
!! matrix(:,:)
!!
!! OUTPUT
!! trace=the trace
!!
!! SOURCE
pure function get_trace_int(matrix) result(trace)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_trace_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer :: trace
integer,intent(in) :: matrix(:,:)
!Local variables-------------------------------
!scalars
integer :: ii
! *********************************************************************
trace=0
do ii=1,size(matrix,dim=1)
trace=trace+matrix(ii,ii)
end do
end function get_trace_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/get_trace_rdp
!! NAME
!! get_trace_int
!!
!! FUNCTION
!! Calculate the trace of a square matrix (real(dp) version)
!!
!! INPUTS
!! matrix(:,:)
!!
!! OUTPUT
!! trace=the trace
!!
!! SOURCE
pure function get_trace_rdp(matrix) result(trace)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_trace_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp) :: trace
real(dp),intent(in) :: matrix(:,:)
!Local variables-------------------------------
!scalars
integer :: ii
! *********************************************************************
trace=zero
do ii=1,size(matrix,dim=1)
trace=trace+matrix(ii,ii)
end do
end function get_trace_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/get_trace_cdp
!! NAME
!! get_trace_cdp
!!
!! FUNCTION
!! Calculate the trace of a square matrix (complex(dpc) version)
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function get_trace_cdp(matrix) result(trace)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_trace_cdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
complex(dpc) :: trace
complex(dpc),intent(in) :: matrix(:,:)
!Local variables-------------------------------
!scalars
integer :: ii
! *********************************************************************
trace=czero
do ii=1,size(matrix,dim=1)
trace=trace+matrix(ii,ii)
end do
end function get_trace_cdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/get_diag_rdp
!! NAME
!! get_diag_rdp
!!
!! FUNCTION
!! Return the trace of a square matrix as a vector
!!
!! INPUTS
!! matrix(:,:)
!!
!! OUTPUT
!! diag(:)=the diagonalr
!!
!! SOURCE
function get_diag_rdp(mat) result(diag)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_diag_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: mat(:,:)
real(dp) :: diag(SIZE(mat,1))
!Local variables-------------------------------
integer :: ii
! *************************************************************************
ii=assert_eq(SIZE(mat,1),SIZE(mat,2),'Matrix not square',&
& __FILE__,__LINE__)
do ii=1,SIZE(mat,1)
diag(ii)=mat(ii,ii)
end do
end function get_diag_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/get_diag_cdp
!! NAME
!! get_diag_cdp
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
function get_diag_cdp(cmat) result(cdiag)
!Arguments ------------------------------------
!scalars
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'get_diag_cdp'
!End of the abilint section
complex(dpc),intent(in) :: cmat(:,:)
complex(dpc) :: cdiag(SIZE(cmat,1))
!Local variables-------------------------------
integer :: ii
! *************************************************************************
ii=assert_eq(SIZE(cmat,1),SIZE(cmat,2),'Matrix not square',&
& __FILE__,__LINE__)
do ii=1,SIZE(cmat,1)
cdiag(ii)=cmat(ii,ii)
end do
end function get_diag_cdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/isdiagmat_int
!! NAME
!! isdiagmat_int
!!
!! FUNCTION
!! True if matrix mat is diagonal
!!
!! SOURCE
pure logical function isdiagmat_int(mat) result(ans)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'isdiagmat_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: mat(:,:)
!Local variables-------------------------------
integer :: ii,jj
! *************************************************************************
ans = .True.
do jj=1,size(mat,dim=2)
do ii=1,size(mat,dim=1)
if (ii == jj) cycle
if (mat(ii,jj) /= 0) then
ans = .False.; return
end if
end do
end do
end function isdiagmat_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/isdiagmat_rdp
!! NAME
!! isdiagmat_rdp
!!
!! FUNCTION
!! True if matrix mat is diagonal withing the given absolute tolerance (default: tol12)
!!
!! SOURCE
pure logical function isdiagmat_rdp(mat, atol) result(ans)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'isdiagmat_rdp'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'isdiagmat_rdp'
!End of the abilint section
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: mat(:,:)
real(dp),optional,intent(in) :: atol
!Local variables-------------------------------
integer :: ii,jj
real(dp) :: my_atol
! *************************************************************************
my_atol = tol12; if (present(atol)) my_atol = atol
ans = .True.
do jj=1,size(mat,dim=2)
do ii=1,size(mat,dim=1)
if (ii == jj) cycle
if (abs(mat(ii,jj)) > my_atol) then
ans = .False.; return
end if
end do
end do
end function isdiagmat_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/rdp2cdp_1D
!! NAME
!! rdp2cdp_1D
!!
!! FUNCTION
!! Create a complex array starting from a real array containing real and imaginary part
!!
!! INPUTS
!! rr(:)=the real array
!!
!! OUTPUT
!! cc(:)=the complex array
!!
!! SOURCE
pure function rdp2cdp_1D(rr) result(cc)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'rdp2cdp_1D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: rr(:,:)
complex(dpc) :: cc(SIZE(rr,2))
! *********************************************************************
cc(:)=CMPLX(rr(1,:),rr(2,:),kind=dpc)
end function rdp2cdp_1D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/rdp2cdp_2D
!! NAME
!! rdp2cdp_2D
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function rdp2cdp_2D(rr) result(cc)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'rdp2cdp_2D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: rr(:,:,:)
complex(dpc) :: cc(SIZE(rr,2),SIZE(rr,3))
! *********************************************************************
cc(:,:)=CMPLX(rr(1,:,:),rr(2,:,:), kind=dpc)
end function rdp2cdp_2D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/rdp2cdp_3D
!! NAME
!! rdp2cdp_3D
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function rdp2cdp_3D(rr) result(cc)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'rdp2cdp_3D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: rr(:,:,:,:)
complex(dpc) :: cc(SIZE(rr,2),SIZE(rr,3),SIZE(rr,4))
! *********************************************************************
cc(:,:,:)=CMPLX(rr(1,:,:,:),rr(2,:,:,:), kind=dpc)
end function rdp2cdp_3D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/rdp2cdp_4D
!! NAME
!! rdp2cdp_4D
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function rdp2cdp_4D(rr) result(cc)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'rdp2cdp_4D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: rr(:,:,:,:,:)
complex(dpc) :: cc(SIZE(rr,2),SIZE(rr,3),SIZE(rr,4),SIZE(rr,5))
! *********************************************************************
cc(:,:,:,:)=CMPLX(rr(1,:,:,:,:),rr(2,:,:,:,:), kind=dpc)
end function rdp2cdp_4D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/rdp2cdp_5D
!! NAME
!! rdp2cdp_5D
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function rdp2cdp_5D(rr) result(cc)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'rdp2cdp_5D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: rr(:,:,:,:,:,:)
complex(dpc) :: cc(SIZE(rr,2),SIZE(rr,3),SIZE(rr,4),SIZE(rr,5),SIZE(rr,6))
! *********************************************************************
cc(:,:,:,:,:)=CMPLX(rr(1,:,:,:,:,:),rr(2,:,:,:,:,:), kind=dpc)
end function rdp2cdp_5D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/rdp2cdp_6D
!! NAME
!! rdp2cdp_6D
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function rdp2cdp_6D(rr) result(cc)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'rdp2cdp_6D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: rr(:,:,:,:,:,:,:)
complex(dpc) :: cc(SIZE(rr,2),SIZE(rr,3),SIZE(rr,4),SIZE(rr,5),SIZE(rr,6),SIZE(rr,7))
! *********************************************************************
cc(:,:,:,:,:,:)=CMPLX(rr(1,:,:,:,:,:,:),rr(2,:,:,:,:,:,:), kind=dpc)
end function rdp2cdp_6D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/cdp2rdp_1D
!! NAME
!! cdp2rdp_1D
!!
!! FUNCTION
!! Create a real array containing real and imaginary part starting from a complex array
!!
!! INPUTS
!! cc(:)=the input complex array
!!
!! OUTPUT
!! rr(2,:)=the real array
!!
!! SOURCE
pure function cdp2rdp_1D(cc) result(rr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'cdp2rdp_1D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
complex(dpc),intent(in) :: cc(:)
real(dp) :: rr(2,SIZE(cc))
! *********************************************************************
rr(1,:)=REAL (cc(:))
rr(2,:)=AIMAG(cc(:))
end function cdp2rdp_1D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/cdp2rdp_2D
!! NAME
!! cdp2rdp_2D
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function cdp2rdp_2D(cc) result(rr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'cdp2rdp_2D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
complex(dpc),intent(in) :: cc(:,:)
real(dp) :: rr(2,SIZE(cc,1),SIZE(cc,2))
! *********************************************************************
rr(1,:,:)=REAL (cc(:,:))
rr(2,:,:)=AIMAG(cc(:,:))
end function cdp2rdp_2D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/cdp2rdp_3D
!! NAME
!! cdp2rdp_3D
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function cdp2rdp_3D(cc) result(rr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'cdp2rdp_3D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
complex(dpc),intent(in) :: cc(:,:,:)
real(dp) :: rr(2,SIZE(cc,1),SIZE(cc,2),SIZE(cc,3))
! *********************************************************************
rr(1,:,:,:)=REAL (cc(:,:,:))
rr(2,:,:,:)=AIMAG(cc(:,:,:))
end function cdp2rdp_3D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/cdp2rdp_4D
!! NAME
!! cdp2rdp_4D
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function cdp2rdp_4D(cc) result(rr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'cdp2rdp_4D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
complex(dpc),intent(in) :: cc(:,:,:,:)
real(dp) :: rr(2,SIZE(cc,1),SIZE(cc,2),SIZE(cc,3),SIZE(cc,4))
! *********************************************************************
rr(1,:,:,:,:)=REAL (cc(:,:,:,:))
rr(2,:,:,:,:)=AIMAG(cc(:,:,:,:))
end function cdp2rdp_4D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/cdp2rdp_5D
!! NAME
!! cdp2rdp_5D
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function cdp2rdp_5D(cc) result(rr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'cdp2rdp_5D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
complex(dpc),intent(in) :: cc(:,:,:,:,:)
real(dp) :: rr(2,SIZE(cc,1),SIZE(cc,2),SIZE(cc,3),SIZE(cc,4),SIZE(cc,5))
! *********************************************************************
rr(1,:,:,:,:,:)=REAL (cc(:,:,:,:,:))
rr(2,:,:,:,:,:)=AIMAG(cc(:,:,:,:,:))
end function cdp2rdp_5D
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/iseven
!! NAME
!! iseven
!!
!! FUNCTION
!! Return .TRUE. if the given integer is even
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
elemental function iseven(nn)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'iseven'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nn
logical :: iseven
! *********************************************************************
iseven=.FALSE.; if ((nn/2)*2==nn) iseven=.TRUE.
end function iseven
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/is_integer_0D
!! NAME
!! is_integer_0D
!!
!! FUNCTION
!! Return .TRUE. if all elements differ from an integer by less that tol
!!
!! INPUTS
!! rr=the set of real values to be checked
!! tol=tolerance on the difference between real and integer
!!
!! SOURCE
pure function is_integer_0d(rr,tol) result(ans)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'is_integer_0d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: tol
logical :: ans
!arrays
real(dp),intent(in) :: rr
! *************************************************************************
ans=(ABS(rr-NINT(rr))=AA(1))
!
! === Initialize lower and upper limits ===
jl=0; ju=nn+1
do
if (ju-jl<=1) EXIT
jm=(ju+jl)/2 ! Compute a midpoint,
if (ascnd.EQV.(xx>=AA(jm))) then
jl=jm ! Replace lower limit
else
ju=jm ! Replace upper limit
end if
end do
!
! === Set the output, being careful with the endpoints ===
if (xx==AA(1)) then
loc=1
else if (xx==AA(nn)) then
loc=nn-1
else
loc=jl
end if
end function bisect_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/bisect_int
!! NAME
!! bisect_int
!!
!! FUNCTION
!! Given an array AA(1:N), and a value x, returns the index j such that AA(j)<=x<= AA(j + 1).
!! AA must be monotonic, either increasing or decreasing. j=0 or
!! j=N is returned to indicate that x is out of range.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function bisect_int(AA,xx) result(loc)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'bisect_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: AA(:)
integer,intent(in) :: xx
integer :: loc
!Local variables-------------------------------
integer :: nn,jl,jm,ju
logical :: ascnd
! *********************************************************************
nn=SIZE(AA) ; ascnd=(AA(nn)>=AA(1))
!
! === Initialize lower and upper limits ===
jl=0 ; ju=nn+1
do
if (ju-jl<=1) EXIT
jm=(ju+jl)/2 ! Compute a midpoint,
if (ascnd.EQV.(xx>=AA(jm))) then
jl=jm ! Replace lower limit
else
ju=jm ! Replace upper limit
end if
end do
!
! === Set the output, being careful with the endpoints ===
if (xx==AA(1)) then
loc=1
else if (xx==AA(nn)) then
loc=nn-1
else
loc=jl
end if
end function bisect_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/imax_loc_int
!! NAME
!! imax_loc_int
!!
!! FUNCTION
!! Index of maxloc on an array returned as scalar instead of array-valued
!!
!! SOURCE
pure function imax_loc_int(iarr,mask)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'imax_loc_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer :: imax_loc_int
!arrays
integer,intent(in) :: iarr(:)
logical,optional,intent(in) :: mask(:)
!Local variables-------------------------------
integer :: imax(1)
! *************************************************************************
if (PRESENT(mask)) then
imax=MAXLOC(iarr,MASK=mask)
else
imax=MAXLOC(iarr)
end if
imax_loc_int=imax(1)
end function imax_loc_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/imax_loc_rdp
!! NAME
!! imax_loc_rdp
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function imax_loc_rdp(arr,mask)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'imax_loc_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer :: imax_loc_rdp
!arrays
real(dp),intent(in) :: arr(:)
logical,optional,intent(in) :: mask(:)
!Local variables-------------------------------
integer :: imax(1)
! *************************************************************************
if (PRESENT(mask)) then
imax=MAXLOC(arr,MASK=mask)
else
imax=MAXLOC(arr)
end if
imax_loc_rdp=imax(1)
end function imax_loc_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/imin_loc_int
!! NAME
!! imin_loc_int
!!
!! FUNCTION
!! Index of minloc on an array returned as scalar instead of array-valued
!!
!! SOURCE
pure function imin_loc_int(arr,mask)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'imin_loc_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer :: imin_loc_int
!arrays
integer,intent(in) :: arr(:)
logical,optional,intent(in) :: mask(:)
!Local variables-------------------------------
integer :: imin(1)
! *************************************************************************
if (PRESENT(mask)) then
imin=MINLOC(arr,MASK=mask)
else
imin=MINLOC(arr)
end if
imin_loc_int=imin(1)
end function imin_loc_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/imin_loc_rdp
!! NAME
!! imin_loc_rdp
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
pure function imin_loc_rdp(arr,mask)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'imin_loc_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer :: imin_loc_rdp
!arrays
real(dp),intent(in) :: arr(:)
logical,optional,intent(in) :: mask(:)
!Local variables-------------------------------
integer :: imin(1)
! *************************************************************************
if (PRESENT(mask)) then
imin=MINLOC(arr,MASK=mask)
else
imin=MINLOC(arr)
end if
imin_loc_rdp=imin(1)
end function imin_loc_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/lfind
!! NAME
!! lfind
!!
!! FUNCTION
!! Find the index of the first occurrence of .True. in a logical array.
!! Return -1 if not found. If back is True, the search starts from the
!! last element of the array (default: False).
!!
!! INPUTS
!! mask(:)=Input logical mask
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
integer pure function lfind(mask, back)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'lfind'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
logical,intent(in) :: mask(:)
logical,optional,intent(in) :: back
!arrays
!Local variables-------------------------------
!scalars
integer :: ii,nitems
logical :: do_back
!************************************************************************
do_back = .False.; if (present(back)) do_back = back
lfind = -1; nitems = size(mask); if (nitems == 0) return
if (do_back) then
! Backward search
do ii=nitems,1,-1
if (mask(ii)) then
lfind = ii; return
end if
end do
else
! Forward search.
do ii=1,nitems
if (mask(ii)) then
lfind = ii; return
end if
end do
end if
end function lfind
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/list2blocks
!! NAME
!! list2blocks
!!
!! FUNCTION
!! Given a list of integers, find the number of contiguos groups of values.
!! and returns the set of indices that can be used to loop over these groups
!! Example list = [1,2,3,5,6] --> blocks = [[1,3], [4,5]]
!!
!! INPUTS
!! list(:)=List of integers
!!
!! OUTPUTS
!! nblocks=Number of blocks
!! blocks(2,nblocks)=
!! allocatable array in input
!! in output:
!! blocks(1,i) gives the start of the i-th block
!! blocks(2,i) gives the end of the i-th block
!!
!! PARENTS
!! m_wfd
!!
!! CHILDREN
!!
!! SOURCE
subroutine list2blocks(list,nblocks,blocks)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'list2blocks'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(out) :: nblocks
integer,intent(in) :: list(:)
!arrays
integer,intent(out),allocatable :: blocks(:,:)
!Local variables-------------------------------
!scalars
integer :: ii,nitems
!arrays
integer :: work(2,size(list))
!************************************************************************
nitems = size(list)
! Handle nitems == 1 case
if (nitems == 1) then
ABI_MALLOC(blocks, (2,1))
blocks = 1
return
end if
nblocks = 1; work(1,1) = 1
do ii=2,nitems
if (list(ii) /= (list(ii-1) + 1)) then
work(2,nblocks) = ii - 1
nblocks = nblocks + 1
work(1,nblocks) = ii
end if
end do
work(2,nblocks) = nitems
ABI_MALLOC(blocks, (2,nblocks))
blocks = work(:,1:nblocks)
end subroutine list2blocks
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/mask2blocks
!! NAME
!! mask2blocks
!!
!! FUNCTION
!! Give a logical mask, find the number of contiguos groups of .TRUE. values.
!! and return the set of indices that can be used to loop over these groups
!!
!! INPUTS
!! mask(:)=Input logical mask
!!
!! OUTPUTS
!! nblocks=Number of blocks
!!
!! SIDE EFFECTS
!! blocks(:,:)= Null pointer in input. blocks(2,nblocks) in output where
!! blocks(1,i) gives the start of the i-th block
!! blocks(2,i) gives the end of the i-th block
!!
!! PARENTS
!! m_wfk
!!
!! CHILDREN
!!
!! SOURCE
subroutine mask2blocks(mask,nblocks,blocks)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'mask2blocks'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(out) :: nblocks
logical,intent(in) :: mask(:)
!arrays
integer,allocatable :: blocks(:,:)
!Local variables-------------------------------
!scalars
integer :: ii,nitems,start
logical :: inblock
!arrays
integer :: work(2,SIZE(mask))
!************************************************************************
! Find first element.
nitems = size(mask); start = 0
do ii=1,nitems
if (mask(ii)) then
start = ii
exit
end if
end do
! Handle no true element or just one.
if (start == 0) then
nblocks = 0
ABI_MALLOC(blocks, (0,0))
return
end if
if (start /= 0 .and. nitems == 1) then
nblocks = 1
ABI_MALLOC(blocks, (2,1))
blocks(:,1) = [1,1]
end if
nblocks = 1; work(1,1) = start; inblock = .True.
do ii=start+1,nitems
if (.not.mask(ii)) then
if (inblock) then
inblock = .False.
work(2,nblocks) = ii - 1
end if
else
if (.not. inblock) then
inblock = .True.
nblocks = nblocks + 1
work(1,nblocks) = ii
end if
end if
end do
if (mask(nitems) .and. inblock) work(2,nblocks) = nitems
ABI_MALLOC(blocks, (2,nblocks))
blocks = work(:,1:nblocks)
end subroutine mask2blocks
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/linfit_rdp
!! NAME
!! linfit_rdp
!!
!! FUNCTION
!! Perform a linear fit, y=ax+b, of data
!!
!! INPUTS
!! xx(nn)=xx coordinates
!! yy(nn)=yy coordinates
!!
!! OUTPUT
!! aa=coefficient of linear term of fit
!! bb=coefficient of constant term of fit
!! function linfit=root mean square of differences between data and fit
!!
!! SOURCE
function linfit_rdp(nn,xx,yy,aa,bb) result(res)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'linfit_rdp'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'linfit_rdp'
!End of the abilint section
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nn
real(dp) :: res
real(dp),intent(out) :: aa,bb
!arrays
real(dp),intent(in) :: xx(nn),yy(nn)
!Local variables-------------------------------
!scalars
integer :: ii
real(dp) :: msrt,sx2,sx,sxy,sy,tx,ty
! *************************************************************************
sx=zero ; sy=zero ; sxy=zero ; sx2=zero
do ii=1,nn
tx=xx(ii)
ty=yy(ii)
sx=sx+tx
sy=sy+ty
sxy=sxy+tx*ty
sx2=sx2+tx*tx
end do
aa=(nn*sxy-sx*sy)/(nn*sx2-sx*sx)
bb=sy/nn-sx*aa/nn
msrt=zero
do ii=1,nn
tx=xx(ii)
ty=yy(ii)
msrt=msrt+(ty-aa*tx-bb)**2
end do
msrt=SQRT(msrt/nn) ; res=msrt
end function linfit_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/linfit_spc
!! NAME
!! linfit_spc
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
function linfit_spc(nn,xx,zz,aa,bb) result(res)
!Arguments ------------------------------------
!scalars
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'linfit_spc'
!End of the abilint section
integer,intent(in) :: nn
real(dp) :: res
real(dp),intent(in) :: xx(nn)
complex(spc),intent(in) :: zz(nn)
complex(spc),intent(out) :: aa,bb
!arrays
!Local variables-------------------------------
!scalars
integer :: ii
real(dp) :: sx,sx2,msrt
complex(dpc) :: sz,sxz
! *************************************************************************
sx=zero ; sx2=zero ; msrt=zero
sz=czero ; sxz=czero
do ii=1,nn
sx=sx+xx(ii)
sz=sz+zz(ii)
sxz=sxz+xx(ii)*zz(ii)
sx2=sx2+xx(ii)*xx(ii)
end do
aa=(nn*sxz-sx*sz)/(nn*sx2-sx*sx)
bb=sz/nn-sx*aa/nn
do ii=1,nn
msrt=msrt+ABS(zz(ii)-aa*xx(ii)-bb)**2
end do
msrt=SQRT(msrt) ; res=msrt
end function linfit_spc
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/linfit_dpc
!! NAME
!! linfit_dpc
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
function linfit_dpc(nn,xx,zz,aa,bb) result(res)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'linfit_dpc'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nn
real(dp) :: res
real(dp),intent(in) :: xx(nn)
complex(dpc),intent(in) :: zz(nn)
complex(dpc),intent(out) :: aa,bb
!arrays
!Local variables-------------------------------
!scalars
integer :: ii
real(dp) :: sx,sx2,msrt
complex(dpc) :: sz,sxz
! *************************************************************************
sx=zero ; sx2=zero ; msrt=zero
sz=czero ; sxz=czero
do ii=1,nn
sx=sx+xx(ii)
sz=sz+zz(ii)
sxz=sxz+xx(ii)*zz(ii)
sx2=sx2+xx(ii)*xx(ii)
end do
aa=(nn*sxz-sx*sz)/(nn*sx2-sx*sx)
bb=sz/nn-sx*aa/nn
do ii=1,nn
msrt=msrt+ABS(zz(ii)-aa*xx(ii)-bb)**2
end do
msrt=SQRT(msrt) ; res=msrt
end function linfit_dpc
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/llsfit_svd
!! NAME
!! llsfit_svd
!!
!! FUNCTION
!! Given a set of N data points (x,y) with individual standard deviations sigma_i,
!! use chi-square minimization to determine the M coefficients, par, of a function that
!! depends linearly on nfuncs functions, i.e f(x) = \sum_i^{nfuncs} par_i * func_i(x).
!! Solve the fitting equations using singular value decomposition of the design matrix as in Eq 14.3.17
!! of Numerical Recipes. The program returns values for the M fit parameters par, and chi-square.
!! The user supplies a subroutine funcs(x,nfuncs) that returns the M basis functions evaluated at xx.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine llsfit_svd(xx,yy,sigma,nfuncs,funcs,chisq,par,var,cov,info)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'llsfit_svd'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nfuncs
integer,intent(out) :: info
real(dp),intent(out) :: chisq
!arrays
real(dp),intent(in) :: xx(:),yy(:),sigma(:)
real(dp),intent(out) :: par(:),var(:),cov(:,:)
interface
function funcs(xx,nf)
use defs_basis
implicit none
real(dp),intent(in) :: xx
integer,intent(in) :: nf
real(dp) :: funcs(nf)
end function funcs
end interface
!Local variables-------------------------------
integer,parameter :: PAD_=50
integer :: ii,npts,lwork
real(dp),parameter :: TOL_=1.0e-5_dp
!arrays
real(dp),dimension(SIZE(xx)) :: bb,sigm1
real(dp),dimension(SIZE(xx),nfuncs) :: dmat,dmat_save
real(dp) :: tmp(nfuncs)
real(dp),allocatable :: work(:),Vt(:,:),U(:,:),S(:)
! *************************************************************************
npts=assert_eq(SIZE(xx),SIZE(yy),SIZE(sigma),'Wrong size in xx,yy,sigma',&
& __FILE__,__LINE__)
call assert((npts>=nfuncs),'No. of functions must greater than no. of points',&
& __FILE__,__LINE__)
ii=assert_eq(nfuncs,SIZE(cov,1),SIZE(cov,2),SIZE(var),'Wrong size in covariance',&
& __FILE__,__LINE__)
!
! === Calculate design matrix and b vector ===
! * dmat_ij=f_j(x_i)/sigma_i, b_i=y_i/sigma_i
sigm1(:)=one/sigma(:) ; bb(:)=yy(:)*sigm1(:)
do ii=1,npts
dmat_save(ii,:)=funcs(xx(ii),nfuncs)
end do
dmat=dmat_save*SPREAD(sigm1,DIM=2,ncopies=nfuncs)
dmat_save(:,:)=dmat(:,:)
!
! === Singular value decomposition ===
lwork=MAX(3*MIN(npts,nfuncs)+MAX(npts,nfuncs),5*MIN(npts,nfuncs)-4)+PAD_
ABI_MALLOC(work,(lwork))
ABI_MALLOC(U,(npts,npts))
ABI_MALLOC(S,(nfuncs))
ABI_MALLOC(Vt,(nfuncs,nfuncs))
!call DGESVD('A','A',npts,nfuncs,dmat,npts,S,U,npts,Vt,nfuncs,work,lwork,info)
ABI_FREE(work)
GOTO 10
!
! === Set to zero small singular values according to TOL_ and find coefficients ===
WHERE (S>TOL_*MAXVAL(S))
tmp=MATMUL(bb,U)/S
ELSEWHERE
S =zero
tmp=zero
END WHERE
par(:)=MATMUL(tmp,Vt)
!
! === Evaluate chi-square ===
chisq=l2norm(MATMUL(dmat_save,par)-bb)**2
!
! === Calculate covariance and variance ===
! C_jk = V_ji V_ki / S_i^2
WHERE (S/=zero) S=one/(S*S)
! check this but should be correct
cov(:,:)=Vt*SPREAD(S,DIM=2,ncopies=nfuncs)
cov(:,:)=MATMUL(TRANSPOSE(Vt),cov)
var(:)=SQRT(get_diag(cov))
10 continue
ABI_FREE(U)
ABI_FREE(S)
ABI_FREE(Vt)
end subroutine llsfit_svd
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/polyn_interp
!! NAME
!! polyn_interp
!!
!! FUNCTION
!! Given arrays xa and ya of length N, and given a value x, return a value y, and an error estimate dy.
!! If P(x) is the polynomial of degree N-1 such that P(xai)=yai, i=1,...,N, then the returned value y=P(x).
!!
!! INPUTS
!! xa(:)=abscissas in ascending order
!! ya(:)=ordinates
!! x=the point where the set of data has to be interpolated
!!
!! OUTPUT
!! y=the interpolated value
!! dy=error estimate
!!
!! NOTES
!! Based on the polint routine reported in Numerical Recipies
!!
!! PARENTS
!! m_numeric_tools
!!
!! CHILDREN
!!
!! SOURCE
subroutine polyn_interp(xa,ya,x,y,dy)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'polyn_interp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: xa(:),ya(:)
real(dp),intent(in) :: x
real(dp),intent(out) :: y,dy
!Local variables-------------------------------
!scalars
integer :: m,n,ns
!arrays
real(dp),dimension(SIZE(xa)) :: c,d,den,ho
! *************************************************************************
n=assert_eq(SIZE(xa),SIZE(ya),'Different size in xa and ya',&
& __FILE__,__LINE__)
! === Initialize the tables of c and d ===
c(:)=ya(:) ; d(:)=ya(:) ; ho(:)=xa(:)-x
! === Find closest table entry and initial approximation to y ===
ns=imin_loc(ABS(x-xa)) ; y=ya(ns)
ns=ns-1
!
! === For each column of the tableau loop over current c and d and up-date them ===
do m=1,n-1
den(1:n-m)=ho(1:n-m)-ho(1+m:n)
if (ANY(den(1:n-m)==zero)) then
MSG_ERROR('Two input xa are identical')
end if
den(1:n-m)=(c(2:n-m+1)-d(1:n-m))/den(1:n-m)
d(1:n-m)=ho(1+m:n)*den(1:n-m) ! Update c and d
c(1:n-m)=ho(1:n-m)*den(1:n-m)
if (2*ns0 (order 10 is hard-coded)
!! 6 for Romberg integration with midpoint rule and extrapolation for h-->0 (order 10 is hard-coded)
!! 7 for Gauss-Legendre
!!
!! OUTPUT
!! quad=the integral
!! ierr=0 if quadrature converged.
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
recursive subroutine quadrature(func,xmin,xmax,qopt,quad,ierr,ntrial,accuracy,npts)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'quadrature'
use interfaces_28_numeric_noabirule
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: qopt
integer,intent(out) :: ierr
integer,optional,intent(in) :: ntrial,npts
real(dp),intent(in) :: xmin,xmax
real(dp),optional,intent(in) :: accuracy
real(dp),intent(out) :: quad
interface
function func(x)
use defs_basis
real(dp),intent(in) :: x
real(dp) :: func
end function func
end interface
!interface
! function func(x)
! use defs_basis
! real(dp),intent(in) :: x(:)
! real(dp) :: func(SIZE(x))
! end function func
!end interface
!Local variables-------------------------------
!scalars
integer :: K,KM,NT,NX,NX0,it,ix
real(dp) :: EPS,old_st,st,old_quad,dqromb
real(dp) :: TOL
character(len=500) :: msg
!arrays
real(dp),allocatable :: h(:),s(:)
real(dp),allocatable :: wx(:),xx(:)
! *************************************************************************
ierr = 0
TOL =tol12
EPS =tol6 ; if (PRESENT(accuracy)) EPS=accuracy
NT =20 ; if (PRESENT(ntrial )) NT=ntrial
quad =zero
select case (qopt)
case (1)
! === Trapezoidal, closed form, O(1/N^2)
do it=1,NT
call trapezoidal_(func,it,xmin,xmax,quad)
if (it>5) then ! Avoid spurious early convergence
if (ABS(quad-old_quad)5) then ! Avoid spurious early convergence
if (ABS(quad-old_quad)4) then ! Avoid spurious early convergence
if (ABS(quad-old_quad)4) then ! Avoid spurious early convergence
if (ABS(quad-old_quad)=K) then
call polyn_interp(h(it-KM:it),s(it-KM:it),zero,quad,dqromb)
if (ABS(dqromb)=K) then
call polyn_interp(h(it-KM:it),s(it-KM:it),zero,quad,dqromb)
!write(std_out,*) quad,dqromb
if (ABS(dqromb)1) then
!write(std_out,*) quad
if (ABS(quad-old_quad)nr) mr=nr
write(fmth,*)'(6x,',mr,'(i2,6x))'
write(fmt1,*)'(3x,',mr,'f8.3)'
write(msg,fmth)(ii,ii=1,mr)
call wrtout(unt,msg,mode) !header
write(msg,fmt1)REAL (arr(1:mr))
call wrtout(unt,msg,mode) !real part
write(msg,fmt1)AIMAG(arr(1:mr))
call wrtout(unt,msg,mode) !imag part
end subroutine print_arr1d_spc
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/print_arr1d_dpc
!! NAME
!! print_arr1d_dpc
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine print_arr1d_dpc(arr,max_r,unit,mode_paral)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'print_arr1d_dpc'
use interfaces_14_hidewrite
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,optional,intent(in) :: unit,max_r
character(len=4),optional,intent(in) :: mode_paral
!arrays
complex(dpc),intent(in) :: arr(:)
!Local variables-------------------------------
!scalars
integer :: unt,ii,nr,mr
character(len=4) :: mode
character(len=500) :: msg
character(len=100) :: fmth,fmt1
! *************************************************************************
unt=std_out ; if (PRESENT(unit )) unt=unit
mode='COLL' ; if (PRESENT(mode_paral)) mode=mode_paral
mr=15 ; if (PRESENT(max_r )) mr=max_r
if (mode/='COLL'.and.mode/='PERS') then
write(msg,'(2a)')' Wrong value of mode_paral ',mode
MSG_BUG(msg)
end if
!
! === Print out matrix ===
nr=SIZE(arr,DIM=1) ; if (mr>nr) mr=nr
write(fmth,*)'(6x,',mr,'(i2,6x))'
write(fmt1,*)'(3x,',mr,'f8.3)'
write(msg,fmth)(ii,ii=1,mr)
call wrtout(unt,msg,mode) !header
write(msg,fmt1)REAL (arr(1:mr))
call wrtout(unt,msg,mode) !real part
write(msg,fmt1)AIMAG(arr(1:mr))
call wrtout(unt,msg,mode) !imag part
end subroutine print_arr1d_dpc
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/print_arr2d_spc
!! NAME
!! print_arr2d_spc
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine print_arr2d_spc(arr,max_r,max_c,unit,mode_paral)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'print_arr2d_spc'
use interfaces_14_hidewrite
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,optional,intent(in) :: unit,max_r,max_c
character(len=4),optional,intent(in) :: mode_paral
!arrays
complex(spc),intent(in) :: arr(:,:)
!Local variables-------------------------------
!scalars
integer :: unt,ii,jj,nc,nr,mc,mr
character(len=4) :: mode
character(len=500) :: msg
character(len=100) :: fmth,fmt1,fmt2
! *************************************************************************
unt =std_out; if (PRESENT(unit )) unt =unit
mode='COLL' ; if (PRESENT(mode_paral)) mode=mode_paral
mc =9 ; if (PRESENT(max_c )) mc =max_c
mr =9 ; if (PRESENT(max_r )) mr =max_r
if (mode/='COLL'.and.mode/='PERS') then
write(msg,'(2a)')'Wrong value of mode_paral ',mode
MSG_BUG(msg)
end if
!
! === Print out matrix ===
nr=SIZE(arr,DIM=1); if (mr>nr) mr=nr
nc=SIZE(arr,DIM=2); if (mc>nc) mc=nc
write(fmth,*)'(6x,',mc,'(i2,6x))'
write(fmt1,*)'(3x,i2,',mc,'f8.3)'
write(fmt2,*)'(5x ,',mc,'f8.3,a)'
write(msg,fmth)(jj,jj=1,mc)
call wrtout(unt,msg,mode) !header
do ii=1,mr
write(msg,fmt1)ii,REAL(arr(ii,1:mc))
call wrtout(unt,msg,mode) !real part
write(msg,fmt2) AIMAG(arr(ii,1:mc)),ch10
call wrtout(unt,msg,mode) !imag part
end do
end subroutine print_arr2d_spc
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/print_arr2d_dpc
!! NAME
!! print_arr2d_dpc
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine print_arr2d_dpc(arr,max_r,max_c,unit,mode_paral)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'print_arr2d_dpc'
use interfaces_14_hidewrite
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,optional,intent(in) :: unit,max_r,max_c
character(len=4),optional,intent(in) :: mode_paral
!arrays
complex(dpc),intent(in) :: arr(:,:)
!Local variables-------------------------------
!scalars
integer :: unt,ii,jj,nc,nr,mc,mr
character(len=4) :: mode
character(len=500) :: msg
character(len=100) :: fmth,fmt1,fmt2
! *************************************************************************
unt =std_out; if (PRESENT(unit )) unt =unit
mode='COLL' ; if (PRESENT(mode_paral)) mode=mode_paral
mc =9 ; if (PRESENT(max_c )) mc =max_c
mr =9 ; if (PRESENT(max_r )) mr =max_r
if (mode/='COLL'.and.mode/='PERS') then
write(msg,'(2a)')'Wrong value of mode_paral ',mode
MSG_BUG(msg)
end if
!
! === Print out matrix ===
nr=SIZE(arr,DIM=1); if (mr>nr) mr=nr
nc=SIZE(arr,DIM=2); if (mc>nc) mc=nc
write(fmth,*)'(6x,',mc,'(i2,6x))'
write(fmt1,*)'(3x,i2,',mc,'f8.3)'
write(fmt2,*)'(5x ,',mc,'f8.3,a)'
write(msg,fmth)(jj,jj=1,mc)
call wrtout(unt,msg,mode) !header
do ii=1,mr
write(msg,fmt1)ii,REAL(arr(ii,1:mc))
call wrtout(unt,msg,mode) !real part
write(msg,fmt2) AIMAG(arr(ii,1:mc)),ch10
call wrtout(unt,msg,mode) !imag part
end do
end subroutine print_arr2d_dpc
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/pade
!! NAME
!! pade
!!
!! FUNCTION
!! Calculate the pade approximant in zz of the function f calculated at the n points z
!!
!! SOURCE
function pade(n,z,f,zz)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'pade'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: n
complex(dpc),intent(in) :: zz
complex(dpc) :: pade
!arrays
complex(dpc),intent(in) :: z(n),f(n)
!Local variables-------------------------------
!scalars
complex(dpc) :: a(n)
complex(dpc) :: Az(0:n), Bz(0:n)
integer :: i
! *************************************************************************
call calculate_pade_a(a,n,z,f)
Az(0)=czero
Az(1)=a(1)
Bz(0)=cone
Bz(1)=cone
do i=1,n-1
Az(i+1)=Az(i)+(zz-z(i))*a(i+1)*Az(i-1)
Bz(i+1)=Bz(i)+(zz-z(i))*a(i+1)*Bz(i-1)
end do
!write(std_out,*) 'Bz(n)',Bz(n)
if (REAL(Bz(n))==zero.and.AIMAG(Bz(n))==zero) write(std_out,*) ' Bz(n) ',Bz(n)
pade=Az(n)/Bz(n)
!write(std_out,*) 'pade_approx ', pade_approx
end function pade
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/dpade
!! NAME
!! dpade
!!
!! FUNCTION
!! Calculate the derivative of the pade approximant in zz of the function f calculated at the n points z
!!
!! SOURCE
function dpade(n,z,f,zz)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'dpade'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: n
complex(dpc),intent(in) :: zz
complex(dpc) :: dpade
!arrays
complex(dpc),intent(in) :: z(n),f(n)
!Local variables-------------------------------
!scalars
integer :: i
!arrays
complex(dpc) :: a(n)
complex(dpc) :: Az(0:n), Bz(0:n)
complex(dpc) :: dAz(0:n), dBz(0:n)
! *************************************************************************
call calculate_pade_a(a,n,z,f)
Az(0)=czero
Az(1)=a(1)
Bz(0)=cone
Bz(1)=cone
dAz(0)=czero
dAz(1)=czero
dBz(0)=czero
dBz(1)=czero
do i=1,n-1
Az(i+1)=Az(i)+(zz-z(i))*a(i+1)*Az(i-1)
Bz(i+1)=Bz(i)+(zz-z(i))*a(i+1)*Bz(i-1)
dAz(i+1)=dAz(i)+a(i+1)*Az(i-1)+(zz-z(i))*a(i+1)*dAz(i-1)
dBz(i+1)=dBz(i)+a(i+1)*Bz(i-1)+(zz-z(i))*a(i+1)*dBz(i-1)
end do
!write(std_out,*) 'Bz(n)', Bz(n)
if (REAL(Bz(n))==zero.and.AIMAG(Bz(n))==zero) write(std_out,*) 'Bz(n)',Bz(n)
!pade_approx = Az(n) / Bz(n)
dpade=dAz(n)/Bz(n) -Az(n)*dBz(n)/(Bz(n)*Bz(n))
!write(std_out,*) 'pade_approx ', pade_approx
end function dpade
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/calculate_pade_a
!! NAME
!! calculate_pade_a
!!
!! FUNCTION
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!! m_numeric_tools
!!
!! CHILDREN
!!
!! SOURCE
subroutine calculate_pade_a(a,n,z,f)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'calculate_pade_a'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: n
complex(dpc),intent(in) :: z(n),f(n)
complex(dpc),intent(out) :: a(n)
!Local variables-------------------------------
!scalars
integer :: i,j
!arrays
complex(dpc) :: g(n,n)
! *************************************************************************
g(1,1:n)=f(1:n)
do i=2,n
do j=i,n
if (REAL(g(i-1,j))==zero.and.AIMAG(g(i-1,j))==zero) write(std_out,*) 'g_i(z_j)',i,j,g(i,j)
g(i,j)=(g(i-1,i-1)-g(i-1,j)) / ((z(j)-z(i-1))*g(i-1,j))
!write(std_out,*) 'g_i(z_j)',i,j,g(i,j)
end do
end do
do i=1,n
a(i)=g(i,i)
end do
!write(std_out,*) 'a ',a(:)
end subroutine calculate_pade_a
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/newrap_step
!! NAME
!! newrap_step
!!
!! FUNCTION
!! Apply single step newton-raphson method to find the root of a complex function
!! z_k+1=z_k-f(z_k)/(df/dz(z_k))
!!
!! SOURCE
function newrap_step(z,f,df)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'newrap_step'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
complex(dpc),intent(in) :: z,f,df
complex(dpc) :: newrap_step
!Local variables-------------------------------
!scalars
real(dp) :: dfm2
! *************************************************************************
dfm2=ABS(df)*ABS(df)
newrap_step= z - (f*CONJG(df))/dfm2
!& z-one/(ABS(df)*ABS(df)) * CMPLX( REAL(f)*REAL(df)+AIMAG(f)*AIMAG(df), -REAL(f)*AIMAG(df)+AIMAG(f)*EAL(df) )
end function newrap_step
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/cross_product_int
!! NAME
!! cross_product_int
!!
!! FUNCTION
!! Return the cross product of two vectors with integer components.
!!
pure function cross_product_int(vec1,vec2) result(res)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'cross_product_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: vec1(3),vec2(3)
integer :: res(3)
! *************************************************************************
res(1)=vec1(2)*vec2(3)-vec1(3)*vec2(2)
res(2)=vec1(3)*vec2(1)-vec1(1)*vec2(3)
res(3)=vec1(1)*vec2(2)-vec1(2)*vec2(1)
end function cross_product_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/cross_product_rdp
!! NAME
!! cross_product_rdp
!!
!! FUNCTION
!! Return the cross product of two vectors with real double precision components.
!!
pure function cross_product_rdp(vec1,vec2) result(res)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'cross_product_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp),intent(in) :: vec1(3),vec2(3)
real(dp) :: res(3)
! *************************************************************************
res(1)=vec1(2)*vec2(3)-vec1(3)*vec2(2)
res(2)=vec1(3)*vec2(1)-vec1(1)*vec2(3)
res(3)=vec1(1)*vec2(2)-vec1(2)*vec2(1)
end function cross_product_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/l2norm_rdp
!! NAME
!! l2norm_rdp
!!
!! FUNCTION
!! Return the length (ordinary L2 norm) of a vector.
!!
pure function l2norm_rdp(vec) result(res)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'l2norm_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp),intent(in) :: vec(:)
real(dp) :: res
! *************************************************************************
res=SQRT(DOT_PRODUCT(vec,vec))
end function l2norm_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/remove_copies
!! NAME
!! remove_copies
!!
!! FUNCTION
!! Given an initial set of elements, set_in, return the subset of inequivalent items
!! packed in the firt n_out positions of set_in. Use the logical function is_equal
!! to define whether two items are equivalent.
!!
!! INPUTS
!! n_in=Initial number of elements.
!! is_equal=logical function used to discern if two items are equal.
!!
!! OUTPUT
!! n_out=Number of inequivalent items found.
!!
!! SIDE EFFECTS
!! set_in(3,n_in)=
!! In input the initial set of n_in elements
!! In output set_in(3,1:n_out) contains the inequivalent elements found.
!!
!! NOTES
!! The routines only deals with arrays of 3D-vectors although generalizing the
!! algorithm to nD-space is straightforward.
!!
!! PARENTS
!! m_io_screening
!!
!! CHILDREN
!!
!! SOURCE
subroutine remove_copies(n_in,set_in,n_out,is_equal)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'remove_copies'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: n_in
integer,intent(out) :: n_out
!arrays
real(dp),target,intent(inout) :: set_in(3,n_in)
interface
function is_equal(k1,k2)
use defs_basis
real(dp),intent(in) :: k1(3),k2(3)
logical :: is_equal
end function is_equal
end interface
!Local variables-------------------------------
!scalars
integer :: ii,jj
logical :: isnew
!arrays
type rdp1d_pt
integer :: idx
real(dp),pointer :: rpt(:)
end type rdp1d_pt
type(rdp1d_pt),allocatable :: Ap(:)
! *************************************************************************
ABI_DATATYPE_ALLOCATE(Ap,(n_in))
Ap(1)%idx = 1
Ap(1)%rpt => set_in(:,1)
n_out=1
do ii=2,n_in
isnew=.TRUE.
do jj=1,n_out
if (is_equal(set_in(:,ii),Ap(jj)%rpt(:))) then
isnew=.FALSE.
exit
end if
end do
if (isnew) then
n_out=n_out+1
Ap(n_out)%rpt => set_in(:,ii)
Ap(n_out)%idx = ii
end if
end do
! The n_out inequivalent items are packed first.
if (n_out/=n_in) then
do ii=1,n_out
jj=Ap(ii)%idx
set_in(:,ii) = set_in(:,jj)
!write(std_out,*) Ap(ii)%idx,Ap(ii)%rpt(:)
end do
end if
ABI_DATATYPE_DEALLOCATE(Ap)
end subroutine remove_copies
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/denominator
!! NAME
!! denominator
!!
!! FUNCTION
!! Return the denominator of the rational number dd, sign is not considered.
!!
!! INPUTS
!! dd=The rational number
!! tolerance=Absolute tolerance
!!
!! OUTPUT
!! ierr=If /=0 the input number is not rational within the given tolerance.
!!
!! SOURCE
integer function denominator(dd,ierr,tolerance)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'denominator'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(out) :: ierr
real(dp),intent(in) :: dd
real(dp),optional,intent(in) :: tolerance
!Local variables ------------------------------
!scalars
integer,parameter :: largest_integer = HUGE(1)
integer :: ii
real(dp) :: my_tol
!************************************************************************
ii=1
my_tol=0.0001 ; if (PRESENT(tolerance)) my_tol=ABS(tolerance)
do
if (ABS(dd*ii-NINT(dd*ii)) No terminator.
!! -1 --> Assume constant coefficients for a_i and b_i for i>nlev with a_inf = a(nlev) and b_inf = b(nleb)
!! 1 --> Same as above but a_inf and b_inf are obtained by averaging over the nlev values.
!! aa(nlev)=Set of a_i coefficients.
!! bb(nlev)=Set of b_i coefficients.
!! nz=Number of points on the z-mesh.
!! zpts(nz)=z-mesh.
!!
!! OUTPUT
!! spectrum(nz)=Contains f(z) on the input mesh.
!!
!! PARENTS
!! bsepostproc,m_haydock
!!
!! CHILDREN
!!
!! SOURCE
subroutine continued_fract(nlev,term_type,aa,bb,nz,zpts,spectrum)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'continued_fract'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nlev,term_type,nz
!arrays
real(dp),intent(in) :: bb(nlev)
complex(dpc),intent(in) :: aa(nlev)
complex(dpc),intent(in) :: zpts(nz)
complex(dpc),intent(out) :: spectrum(nz)
!Local variables ------------------------------
!scalars
integer :: it
real(dp) :: bb_inf,bg,bu,swap
complex(dpc) :: aa_inf
character(len=500) :: msg
!arrays
complex(dpc),allocatable :: div(:),den(:)
!************************************************************************
ABI_MALLOC(div,(nz))
ABI_MALLOC(den,(nz))
select case (term_type)
case (0) ! No terminator.
div=czero
case (-1,1)
if (term_type==-1) then
bb_inf=bb(nlev)
aa_inf=aa(nlev)
else
bb_inf=SUM(bb)/nlev
aa_inf=SUM(aa)/nlev
end if
! Be careful with the sign of the SQRT.
div(:) = half*(bb(nlev)/(bb_inf))**2 * ( zpts-aa_inf - SQRT((zpts-aa_inf)**2 - four*bb_inf**2) )
case (2)
MSG_ERROR("To be tested")
div = zero
if (nlev>4) then
bg=zero; bu=zero
do it=1,nlev,2
if (it+2 Cartesian
fact = one
if (PRESENT(units)) then
if (units(1:1) == "D" .or. units(1:1) == "d") fact = two_pi/360_dp
end if
do jj=1,SIZE(carr,DIM=2)
do ii=1,SIZE(carr,DIM=1)
rho = DBLE(carr(ii,jj))
theta= AIMAG(carr(ii,jj)) * fact
carr(ii,jj) = DCMPLX(rho*DCOS(theta), rho*DSIN(theta))
end do
end do
case ("C","c") ! Cartesian --> Spherical \theta = 2 arctan(y/(rho+x))
fact = one
if (PRESENT(units)) then
if (units(1:1) == "D" .or. units(1:1) == "d") fact = 360_dp/two_pi
end if
do jj=1,SIZE(carr,DIM=2)
do ii=1,SIZE(carr,DIM=1)
rho = SQRT(ABS(carr(ii,jj)))
if (rho > tol16) then
theta= two * ATAN( AIMAG(carr(ii,jj)) / (DBLE(carr(ii,jj)) + rho) )
else
theta= zero
end if
carr(ii,jj) = DCMPLX(rho, theta*fact)
end do
end do
case default
msg = " Wrong value for from: "//TRIM(from)
MSG_BUG(msg)
end select
end subroutine cmplx_sphcart
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/pfactorize
!! NAME
!! pfactorize
!!
!! FUNCTION
!! Factorize a number in terms of an user-specified set of prime factors
!! nn = alpha * Prod_i p^i 1)
!!
!! INPUTS
!! nn=The number to be factorized.
!! nfactors=The number of factors
!! pfactors(nfactors)=The list of prime number e.g. (/ 2, 3, 5, 7, 11 /)
!!
!! OUTPUT
!! powers(nfactors+1)=
!! The first nfactors entries are the powers i in Eq.1. powers(nfactors+1) is alpha.
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
subroutine pfactorize(nn,nfactors,pfactors,powers)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'pfactorize'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nn,nfactors
integer,intent(in) :: pfactors(nfactors)
integer,intent(out) :: powers (nfactors+1)
!Local variables ------------------------------
!scalars
integer :: tnn,ifc,fact,ipow,maxpwr
! *************************************************************************
powers=0; tnn=nn
fact_loop: do ifc=1,nfactors
fact = pfactors (ifc)
maxpwr = NINT ( LOG(DBLE(tnn))/LOG(DBLE(fact) ) ) + 1
do ipow=1,maxpwr
if (tnn==1) EXIT fact_loop
if ( MOD(tnn,fact)==0 ) then
tnn=tnn/fact
powers(ifc)=powers(ifc) + 1
end if
end do
end do fact_loop
if ( nn /= tnn * PRODUCT( pfactors**powers(1:nfactors)) ) then
MSG_BUG('nn/=tnn!')
end if
powers(nfactors+1) = tnn
end subroutine pfactorize
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/isordered
!! NAME
!! isordered
!!
!! FUNCTION
!! Return .TRUE. if values in array arr are ordered.
!! Consider that two double precision numbers within tolerance tol are equal.
!!
!! INPUTS
!! nn=Size of arr.
!! arr(nn)=The array with real values to be tested.
!! direction= ">" for ascending numerical order.
!! ">" for decreasing numerical order.
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
function isordered_rdp(nn,arr,direction,tol) result(isord)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'isordered_rdp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nn
real(dp),intent(in) :: tol
logical :: isord
character(len=*),intent(in) :: direction
!arrays
real(dp),intent(in) :: arr(nn)
!Local variables ------------------------------
!scalars
integer :: ii
real(dp) :: prev
character(len=500) :: msg
! *************************************************************************
prev = arr(1); isord =.TRUE.
SELECT CASE (direction(1:1))
CASE(">")
ii=2;
do while (ii<=nn .and. isord)
if (ABS(arr(ii)-prev) > tol) isord = (arr(ii) >= prev)
prev = arr(ii)
ii = ii +1
end do
CASE("<")
ii=2;
do while (ii<=nn .and. isord)
if (ABS(arr(ii)-prev) > tol) isord = (arr(ii) <= prev)
prev = arr(ii)
ii = ii +1
end do
CASE DEFAULT
msg = "Wrong direction: "//TRIM(direction)
MSG_ERROR(msg)
END SELECT
end function isordered_rdp
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/stats_eval
!! NAME
!! stats_eval
!!
!! FUNCTION
!! Helper function used to calculate the statistical parameters of a data set.
!!
!! INPUT
!! arr(:)=Array with the values.
!!
!! OUTPUT
!! stats=Data type storing the parameters of the data set.
!!
!! PARENTS
!! m_shirley
!!
!! CHILDREN
!!
!! SOURCE
pure function stats_eval(arr) result(stats)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'stats_eval'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
type(stats_t) :: stats
!arrays
real(dp),intent(in) :: arr(:)
!Local variables ------------------------------
!scalars
integer :: ii,nn
real(dp) :: xx,x2_sum
! *************************************************************************
!@stats_t
stats%min = +HUGE(one)
stats%max = -HUGE(one)
stats%mean = zero
nn = SIZE(arr)
do ii=1,nn
xx = arr(ii)
stats%max = MAX(stats%max, xx)
stats%min = MIN(stats%min, xx)
stats%mean = stats%mean + xx
end do
stats%mean = stats%mean/nn
! Two-pass algorithm for the variance (more stable than the single-pass one).
x2_sum = zero
do ii=1,nn
xx = arr(ii)
x2_sum = x2_sum + (xx - stats%mean)*(xx - stats%mean)
end do
if (nn>1) then
stats%stdev = x2_sum/(nn-1)
stats%stdev = SQRT(ABS(stats%stdev))
else
stats%stdev = zero
end if
end function stats_eval
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/wrap2_zero_one
!! NAME
!! wrap2_zero_one
!!
!! FUNCTION
!! Transforms a real number (num) in its corresponding reduced number
!! (red) in the interval [0,1[ where 1 is not included (tol12)
!! num=red+shift
!!
!! INPUTS
!! num=real number
!!
!! OUTPUT
!! red=reduced number of num in the interval [0,1[ where 1 is not included
!! shift=num-red
!!
!! PARENTS
!! exc_plot,k_neighbors,lin_interpq_gam,m_nesting,m_paw_pwaves_lmn
!! pawmkaewf
!!
!! CHILDREN
!!
!! SOURCE
elemental subroutine wrap2_zero_one(num,red,shift)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'wrap2_zero_one'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: num
real(dp),intent(out) :: red,shift
! *************************************************************************
if (num>zero) then
red=mod((num+tol12),one)-tol12
else
red=-mod(-(num-one+tol12),one)+one-tol12
end if
if(abs(red)zero) then
red=mod((num+half-tol12),one)-half+tol12
else
red=-mod(-(num-half-tol12),one)+half+tol12
end if
if(abs(red)nr1) ir1=ir1-nr1
if(ir2>nr2) ir2=ir2-nr2
if(ir3>nr3) ir3=ir3-nr3
if(pr1==0) pr1=nr1
if(pr2==0) pr2=nr2
if(pr3==0) pr3=nr3
end subroutine interpol3d_indices
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/simpson_int
!! NAME
!! simpson_int
!!
!! FUNCTION
!! Simpson integral of input function
!!
!! INPUTS
!! npts=max number of points on grid for integral
!! step = space between integral arguments
!! values(npts)=integrand function.
!!
!! OUTPUT
!! int_values(npts)=integral of values.
!!
!! PARENTS
!! eliashberg_1d,evdw_wannier,kramerskronig,m_ebands,m_exc_spectra
!! m_numeric_tools,m_phgamma,m_phonons,m_xc_vdw,mka2f,mka2fQgrid,mka2f_tr
!! mka2f_tr_lova,mlwfovlp_projpaw,mlwfovlp_radial,outscfcv,radsintr
!!
!! CHILDREN
!!
!! SOURCE
subroutine simpson_int(npts,step,values,int_values)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'simpson_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: npts
real(dp),intent(in) :: step
!arrays
real(dp),intent(in) :: values(npts)
real(dp),intent(out) :: int_values(npts)
!Local variables -------------------------
!scalars
integer :: ii
real(dp),parameter :: coef1 = 0.375_dp !9.0_dp / 24.0_dp
real(dp),parameter :: coef2 = 1.166666666666666666666666667_dp !28.0_dp / 24.0_dp
real(dp),parameter :: coef3 = 0.958333333333333333333333333_dp !23.0_dp / 24.0_dp
character(len=500) :: msg
! *********************************************************************
if (npts < 6) then
write(msg,"(a,i0)")"Number of points in integrand function must be >=6 while it is: ",npts
MSG_ERROR(msg)
end if
!-----------------------------------------------------------------
!Simpson integral of input function
!-----------------------------------------------------------------
!first point is 0: don t store it
!do integration equivalent to Simpson O(1/N^4) from NumRec in C p 134 NumRec in Fortran p 128
int_values(1) = coef1*values(1)
int_values(2) = int_values(1) + coef2*values(2)
int_values(3) = int_values(2) + coef3*values(3)
do ii=4,npts-3
int_values(ii) = int_values(ii-1) + values(ii)
end do
int_values(npts-2) = int_values(npts-3) + coef3*values(npts-2)
int_values(npts-1) = int_values(npts-2) + coef2*values(npts-1)
int_values(npts ) = int_values(npts-1) + coef1*values(npts )
int_values(:) = int_values(:) * step
end subroutine simpson_int
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/simpson
!! NAME
!! simpson
!!
!! FUNCTION
!! Simpson integral of input function
!!
!! INPUTS
!! step = space between integral arguments
!! values(npts)=integrand function.
!!
!! OUTPUT
!! integral of values on the full mesh.
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
function simpson(step,values) result(res)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'simpson'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(in) :: step
real(dp) :: res
!arrays
real(dp),intent(in) :: values(:)
!Local variables -------------------------
!scalars
real(dp) :: int_values(size(values))
! *********************************************************************
call simpson_int(size(values),step,values,int_values)
res = int_values(size(values))
end function simpson
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/rhophi
!! NAME
!! rhophi
!!
!! FUNCTION
!! Compute the phase and the module of a complex number.
!! The phase angle is fold into the interval [-pi,pi]
!!
!! INPUTS
!! cx(2) = complex number
!!
!! OUTPUT
!! phi = phase of cx fold into [-pi,pi]
!! rho = modul of cx
!!
!! PARENTS
!! berryphase_new,etheta,linemin
!!
!! SOURCE
pure subroutine rhophi(cx,phi,rho)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'rhophi'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp),intent(out) :: phi,rho
!arrays
real(dp),intent(in) :: cx(2)
! ***********************************************************************
rho = sqrt(cx(1)*cx(1) + cx(2)*cx(2))
if (abs(cx(1)) > tol8) then
phi = atan(cx(2)/cx(1))
! phi is an element of [-pi,pi]
if (cx(1) < zero) then
if (phi < zero) then
phi = phi + pi
else
phi = phi - pi
end if
end if
else
if (cx(2) > tol8) then
phi = pi*half
else if (cx(2) < tol8) then
phi = -0.5_dp*pi
else
phi = 0
end if
end if
end subroutine rhophi
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/vdiff_eval
!! NAME
!! vdiff_eval
!!
!! FUNCTION
!! Estimate the "distance" between two functions tabulated on a homogeneous grid.
!! See vdiff_t
!!
!! INPUTS
!! cplex=1 if f1 and f2 are real, 2 for complex.
!! nr=Number of points in the mesh.
!! f1(cplex,nr), f2(cplex,nr)=Vectors with values
!!
!! OUTPUT
!! vdiff_t object
!!
!! PARENTS
!!
!! SOURCE
pure function vdiff_eval(cplex,nr,f1,f2,volume) result(vd)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'vdiff_eval'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: cplex,nr
real(dp),intent(in) :: volume
type(vdiff_t) :: vd
!arrays
real(dp),intent(in) :: f1(cplex,nr),f2(cplex,nr)
!Local variables-------------------------------
!scalars
integer :: ir
real(dp) :: num,den,dr
type(stats_t) :: stats
!arrays
real(dp) :: abs_diff(nr)
! *********************************************************************
dr = volume / nr
if (cplex == 1) then
abs_diff = abs(f1(1,:) - f2(1,:))
num = sum(abs_diff)
den = sum(abs(f2(1,:)))
else if (cplex == 2) then
do ir=1,nr
abs_diff(ir) = sqrt((f1(1,ir) - f2(1,ir))**2 + (f1(2,ir) - f2(2,ir))**2)
end do
num = sum(abs_diff)
den = zero
do ir=1,nr
den = den + sqrt(f2(1,ir)**2 + f2(2,ir)**2)
end do
end if
vd%int_adiff = num * dr
vd%l1_rerr = num / den
stats = stats_eval(abs_diff)
vd%mean_adiff = stats%mean
vd%stdev_adiff = stats%stdev
vd%min_adiff = stats%min
vd%max_adiff = stats%max
end function vdiff_eval
!!***
!----------------------------------------------------------------------
!!****f* m_numeric_tools/vdiff_print
!! NAME
!! vdiff_print
!!
!! FUNCTION
!! Print vdiff_t to unit
!!
!! PARENTS
!! m_dvdb,mrgdv
!!
!! CHILDREN
!!
!! SOURCE
subroutine vdiff_print(vd,unit)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'vdiff_print'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,optional,intent(in) :: unit
type(vdiff_t),intent(in) :: vd
!Local variables-------------------------------
!scalars
integer :: unt
! *********************************************************************
unt = std_out; if (present(unit)) unt = unit
write(unt,"(2(a,es10.3))")" l1_rerr=",vd%l1_rerr,", \int|f1-f2|dr=",vd%int_adiff
write(unt,"(4(a,es10.3))")" Max{|f1-f2|}=",vd%max_adiff,", min{|f1-f2|}=",vd%min_adiff,&
", Mean{|f1-f2|}=",vd%mean_adiff,", stdev{|f1-f2|}=",vd%stdev_adiff
end subroutine vdiff_print
!!***
!----------------------------------------------------------------------
END MODULE m_numeric_tools
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_profiling_abi.F90 0000664 0000000 0000000 00000057266 13701103005 0022017 0 ustar 00root root 0000000 0000000 !!****m* ABINIT/m_profiling_abi
!! NAME
!! m_profiling_abi
!!
!! FUNCTION
!! This module is used for tracing memory allocations/deallocations
!! when we compile the code with --enable-memory-profiling="yes" that, in turns, defines HAVE_MEM_PROFILE.
!!
!! COPYRIGHT
!! Copyright (C) 2010-2016 ABINIT group (MG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTES
!! * This module is not thread-safe. However, this should not represent
!! a significant limitation since memory-tracing is only enabled in debug mode.
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
module m_profiling_abi
use defs_basis
#ifdef HAVE_MPI2
use mpi
#endif
implicit none
private
!!***
#if defined HAVE_MPI1
include 'mpif.h'
#endif
#ifdef HAVE_MEM_PROFILING
#define _ABORT(msg) call abimem_abort(msg, __FILE__, ABI_FUNC, __LINE__)
public :: abimem_get_info
public :: abimem_init
public :: abimem_shutdown
public :: abimem_set_opts
public :: abimem_report
public :: abimem_record ! Central routine to be used for allocation/deallocation
!public :: abimem_enable
!public :: abimem_disable
!public :: abimem_reset
integer,private,parameter :: slen = 500
!!****t* m_profiling_abi/abimem_t
!! NAME
!! minfo_t
!!
!! FUNCTION
!! Store information on the memory allocated at run-time
!!
!! SOURCE
!Memory profiling
type :: abimem_t
integer(kind=8) :: memory = int(0, kind=8)
integer(kind=8) :: peak = int(0, kind=8)
character(len=slen) :: func = "_func"
character(len=slen) :: vname = "_vname"
end type abimem_t
!!***
! PRIVATE STUFF
! Selective memory tracing
character(fnlen),parameter :: NONE_STRING = "__NONE_STRING__"
character(fnlen),save :: select_file = NONE_STRING
character(fnlen),save :: select_func = NONE_STRING
! Save values for memocc_abi.
real(dp),save :: abimem_limit = zero
logical,save :: abimem_isinit = .False.
integer,parameter :: logunt = 99
character(len=fnlen),save :: abimem_file
type(abimem_t),save :: memloc_abi, memtot_abi
integer,save :: num_alloc = 0
integer,save :: num_free = 0
integer,save :: my_rank = 0
!Debug option for memocc_abi, set in the input file
!logical,parameter :: abimem_debug=.True.
!logical,save :: abimem_ilog = .False.
integer,save :: abimem_level = 0
!real(dp),private,save :: start_time
! Origin of time in seconds.
real(dp),private,save :: last_snapshot = -one
! time of the last snapshot in seconds.
real(dp),private,save :: dt_snapshot = -one
! time between two consecutive snapshots in seconds.
contains
!!****f* m_profiling_abi/abimem_init
!! NAME
!! abimem_init
!!
!! FUNCTION
!!
!! INPUT
!! level = Integer selecting the operation mode:
!! 0 no file abimem.mocc is created, only memory allocation counters running
!! 1 file abimem.mocc is created in a light version (only current information is written)
!! 2 file abimem.mocc is created with full information inside (default state if not specified)
!! The status can only be downgraded. A stop signal is produced if status is increased
!! [deltat]
!! [filename] = If present, activate memory logging only inside filename.
!! [funcname] = If present, activate memory logging only inside funcname.
subroutine abimem_init(level, deltat, filename, funcname)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_init'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_init'
!End of the abilint section
!Arguments ------------------------------------
integer, intent(in) :: level
real(dp),optional,intent(in) :: deltat
character(len=*),optional,intent(in) :: filename, funcname
!Local variables-------------------------------
integer :: ierr
logical :: file_exists
! *************************************************************************
!if (level > abimem_level) stop 'abimem_level can be only downgraded'
abimem_level = level
abimem_isinit = .True.
!start_time = abimem_wtime()
! Build name of file used for logging.
my_rank = 0
#if defined HAVE_MPI
call MPI_COMM_RANK(MPI_COMM_WORLD, my_rank, ierr)
#endif
write(abimem_file,"(a,i0,a)")"abimem_rank",my_rank,".mocc"
! Optionally, selects functions or files to be profiled.
if (present(filename)) then
if (len_trim(filename) > 0) select_file = filename
end if
if (present(funcname)) then
if (len_trim(funcname) > 0) select_func = funcname
endif
! Clean the file if it already exists.
! The file should be deleted
inquire(file=abimem_file, exist=file_exists)
if (file_exists) then
open(unit=logunt, file=abimem_file, status="old", iostat=ierr)
if (ierr==0) close(unit=logunt, status="delete", iostat=ierr)
end if
! Activate snapshots
if (present(deltat)) then
dt_snapshot = deltat
last_snapshot = zero
if (deltat < 1.0e-6) then
_ABORT("deltat is too small")
end if
end if
select case (level)
case (0)
! No action required
case (1)
open(unit=logunt, file=abimem_file, status='unknown', action='write', iostat=ierr)
if (ierr /= 0) then
_ABORT("Opening abimem file")
end if
write(logunt,'(a,t60,a,t90,4(1x,a12))')&
'(Data in KB) Routine','Array name ','Array size','Total Memory'
case (2)
open(unit=logunt, file=abimem_file, status='unknown', action='write', iostat=ierr)
if (ierr /= 0) then
_ABORT("Opening abimem file")
end if
write(logunt,'(a,t60,a,t90,4(1x,a12))')&
'(Data in KB) Routine','Array name ','Array size','Total Memory'
case default
_ABORT("invalid abimem_level")
end select
end subroutine abimem_init
!!***
!!****f* m_profiling_abi/abimem_shutdown
!! NAME
!! abimem_shutdowns
!!
!! FUNCTION
!! Perform final cleanup of the module and close files.
!!
!! INPUT
subroutine abimem_shutdown()
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_shutdown'
!End of the abilint section
implicit none
!Local variables-------------------------------
integer :: unt_found
logical :: isopen
! *************************************************************************
abimem_level = 0; abimem_isinit = .False.
! Close the file if it's connected
inquire(file=abimem_file, number=unt_found, opened=isopen)
if (isopen .and. (unt_found==logunt)) close(logunt)
end subroutine abimem_shutdown
!!***
!!****f* m_profiling_abi/abimem_set_opts
!! NAME
!! abimem_set_opts
!!
!! FUNCTION
!!
!! INPUT
!! level = Integer selecting the operation mode:
!! 0 no file abimem.mocc is created, only memory allocation counters running
!! 1 file abimem.mocc is created in a light version (only current information is written)
!! 2 file abimem.mocc is created with full information inside (default state if not specified)
!! The status can only be downgraded. A stop signal is produced if status is increased
!! [limit]= Give a memory limit above which the code will stop properly. The unit is bytes.
!! [filename] = If present, activate memory logging only inside filename.
!! [funcname] = If present, activate memory logging only inside funcname.
!! [deltat]
subroutine abimem_set_opts(level, limit, deltat, filename, funcname)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_set_opts'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_setlogopts'
!End of the abilint section
!Arguments ------------------------------------
integer, intent(in) :: level
real(dp),optional,intent(in) :: limit
real(dp),optional,intent(in) :: deltat
character(len=*),optional,intent(in) :: filename, funcname
! *************************************************************************
abimem_level = level
! Optionally, set max limit on total memory allocated
if (present(limit)) abimem_limit = limit
! Optionally, selects functions or files to be profiles.
if (present(filename)) then
if (len_trim(filename) > 0) select_file = filename
end if
if (present(funcname)) then
if (len_trim(funcname) > 0) select_func = funcname
endif
! Activate snapshots
if (present(deltat)) then
dt_snapshot = deltat
last_snapshot = zero
if (deltat < 1.0e-6) then
_ABORT("deltat is too small")
end if
end if
end subroutine abimem_set_opts
!!***
subroutine abimem_report(unit)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_report'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_report'
!End of the abilint section
!Arguments ------------------------------------
integer,optional,intent(in) :: unit
!Local variables-------------------------------
integer :: unt
! *************************************************************************
unt = std_out; if (present(unit)) unt = unit
#if 0
if (trim(func)=='stop' .and. my_rank == 0) then
if (abimem_level > 0) then
if (abimem_level == 1) rewind(logunt)
write(logunt,'(a,t60,a,t90,4(1x,i12))')&
trim(memloc_abi%func),trim(memloc_abi%vname),&
memloc_abi%memory/int(1024,kind=8),memloc_abi%peak/int(1024,kind=8),&
memtot_abi%memory/int(1024,kind=8),&
(memtot_abi%peak+memloc_abi%peak-memloc_abi%memory)/int(1024,kind=8)
close(unit=logunt)
end if
write(unt,'(1x,a)')'-------------------------MEMORY CONSUMPTION REPORT-----------------------------'
write(unt,'(1x,2(i0,a,1x),i0)')&
num_alloc,' allocations and',num_free,' deallocations, remaining memory(B):',memtot_abi%memory
write(unt,'(1x,a,i0,a)') 'memory occupation peak: ',memtot_abi%peak/int(1048576,kind=8),' MB'
write(unt,'(4(1x,a))') 'for the variable ',trim(memtot_abi%vname),'in the function',trim(memtot_abi%func)
!here we can add a func which open the abimem.mocc file in case of some
!memory allocation problem, and which eliminates it for a successful run
f (abimem_level == 1 .and. num_alloc == num_free .and. memtot_abi%memory==int(0,kind=8)) then
!remove file should be put here
open(unit=logunt,file=abimem_file,status='unknown',action='write')
write(unit=logunt,fmt='()',advance='no')
close(unit=logunt)
else
call abimem_check(num_alloc,num_free)
end if
else if (trim(func)/='stop') then
write(unt,*) "memocc_abi: ",array," ",func
write(unt,"(a,i0,a)") "Error[",my_rank,"]: Use memocc_abi and the word 'count' only with the word 'stop'."
_ABORT("Exit requested by user")
end if
#endif
end subroutine abimem_report
!!***
!!****f* m_profiling_abi/abimem_get_info
!! NAME
!! abimem_get_info
!!
!! FUNCTION
!! Function that returns the number of allocations and deallocations that have
!! been done and the memory currently used
!!
!! OUTPUT
!! nalloc number of allocations that have been done
!! ndealloc number of deallocations that have been done
!! allocmemory total memory used
subroutine abimem_get_info(nalloc, ndealloc, allocmemory)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_get_info'
!End of the abilint section
implicit none
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_get_info'
!End of the abilint section
!Arguments ------------------------------------
integer(kind=8), intent(out) :: allocmemory
integer, intent(out) :: nalloc,ndealloc
! *************************************************************************
nalloc = num_alloc; ndealloc = num_free; allocmemory = memtot_abi%memory
end subroutine abimem_get_info
!!***
!!****f* m_profiling_abi/abimem_record
!! NAME
!! abimem_record
!!
!! FUNCTION
!! Control the memory occupation by calculating the overall size of the allocated arrays
!!
!! At the end of the calculation a short report is printed on the screen,
!! some information can be also written on disk following the needs
!!
!! The file abimem.mocc is not deleted if the final total memory is not equal to zero.
!! abimem_debug (parameter)
!! == .true. verbose format (useful with tests/scripts/abimem.py)
!! then display a line per allocation or deallocation
!! a routine at the end parses the file
!! == .false. compact format
!!
!! PARENTS
!!
!! CHILDREN
!! date_and_time,mpi_abort
!!
!! SOURCE
subroutine abimem_record(istat, vname, addr, act, isize, file, func, line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_record'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer, intent(in) :: istat,line
integer(kind=8), intent(in) :: isize,addr
character(len=*), intent(in) :: vname,act,file,func
!Local variables-------------------------------
integer :: ierr
real(dp) :: now
logical :: do_log
character(len=500) :: msg
! *************************************************************************
! Handle allocate/deallocate failures
!if (istat /= 0) then
! write(msg,('(5a,i0,/,2a,/,a,i0,a)'))&
! 'Procedure: ',trim(funcname),"@",trim(filename),":",line,&
! 'problem of allocation of variable: ',trim(arr_name),&
! 'Error code = ',istat,' Aborting now...'
! call abimem_abort(istat, msg, filename, funcname, line)
! end if
!control of the allocation/deallocation status
if (istat /= 0) then
if (isize >= 0) then
write(msg,*)&
trim(func),': problem of allocation of variable ',trim(vname),', error code= ',istat
_ABORT(msg)
else if (isize<0) then
write(msg,*)&
trim(func),': problem of deallocation of variable ',trim(vname),', error code= ',istat
_ABORT(msg)
end if
end if
! total counter, for all the processes
memtot_abi%memory = memtot_abi%memory + isize
if (memtot_abi%memory > memtot_abi%peak) then
memtot_abi%peak = memtot_abi%memory
memtot_abi%func = func
memtot_abi%vname = vname
end if
if (isize > 0) then
num_alloc = num_alloc + 1
else if (isize < 0) then
num_free = num_free + 1
end if
! This is the correct check but tests fail!
!if (act == "A") then
! num_alloc = num_alloc + 1
!else if (act == "D") then
! num_free = num_free + 1
!else
! _ABORT("Wrong action: "//trim(act))
!end if
! Check on memory limit.
if (abimem_limit /= zero .and. memtot_abi%memory > int(real(abimem_limit,kind=8)*1073741824.d0,kind=8)) then
! memory limit is in GB
write(msg,'(a,f7.3,2(a,i0),a,2(a,i0))')&
'Memory limit of ',abimem_limit,' GB reached for rank ',my_rank,', total memory is ',memtot_abi%memory,' B.',&
'this happened for variable '//trim(memtot_abi%vname)//' in func '//trim(memtot_abi%func)
_ABORT(msg)
end if
! Selective memory tracing
do_log = .True.
if (select_file /= NONE_STRING) do_log = (select_file == file)
if (select_func /= NONE_STRING) do_log = do_log .and. (select_func == func)
!do_log = (do_log .and. my_rank == 0)
! Snapshot
if (do_log .and. last_snapshot >= zero) then
now = abimem_wtime()
if ((now - last_snapshot) >= dt_snapshot) then
last_snapshot = now
else
do_log = .False.
end if
end if
if (do_log) then
select case (abimem_level)
case (0)
! No action required
case (1)
! Compact format
if (trim(memloc_abi%func) /= func) then
if (memloc_abi%memory /= int(0,kind=8)) then
rewind(logunt)
write(logunt,'(a,t60,a,t90,4(1x,i12))')&
trim(memloc_abi%func),trim(memloc_abi%vname),&
memloc_abi%memory/int(1024,kind=8),memloc_abi%peak/int(1024,kind=8),&
memtot_abi%memory/int(1024,kind=8),&
(memtot_abi%memory+memloc_abi%peak-memloc_abi%memory)/int(1024,kind=8)
end if
memloc_abi%func = func
memloc_abi%vname = vname
memloc_abi%memory = isize
memloc_abi%peak = isize
else
memloc_abi%memory=memloc_abi%memory+isize
if (memloc_abi%memory > memloc_abi%peak) then
memloc_abi%peak = memloc_abi%memory
memloc_abi%vname = vname
end if
end if
case (2)
!to be used for inspecting a variable which is not deallocated
write(logunt,'(a,t60,a,1x,2(i0,1x),2(a,1x),2(i0,1x))')&
trim(vname), trim(act), addr, isize, trim(abimem_basename(file)), trim(func), line, memtot_abi%memory
case default
_ABORT("invalid abimem_level")
end select
end if
end subroutine abimem_record
!!***
!!****f* m_profiling_abi/abimem_check
!! NAME
!! abimem_check
!!
!! FUNCTION
!! Check the abimem.mocc file (verbose format)
!!
!! PARENTS
!! m_profiling_abi
!!
!! CHILDREN
!! date_and_time,mpi_abort
!!
!! SOURCE
subroutine abimem_check(nalloc, ndealloc)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_check'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer, intent(in) :: nalloc,ndealloc
! *************************************************************************
if (abimem_level==2 .and. nalloc /= ndealloc) then
write(std_out,"(3a)") &
"Use the python script 'abimem.py' in tests/scripts to check ",trim(abimem_file)," file"
end if
end subroutine abimem_check
!!***
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
! Private routine providing services already implemented in other higher level modules.
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!****f* m_abimem/abimem_abort
!! NAME
!! abimem_abort
!!
!! FUNCTION
!! Stop the code if an error occurs.
!!
!! INPUT
!! msg=Error message
!! file=File name
!! func=Function name.
!! line=Line number
!!
!! PARENTS
!!
!! CHILDREN
!! date_and_time,mpi_abort
!!
!! SOURCE
subroutine abimem_abort(msg, file, func, line)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_abort'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: line
character(len=*),intent(in) :: msg,file,func
!Local variables-------------------------------
integer :: ierr
!Local variables-------------------------------
integer :: unt_found
logical :: isopen
! *************************************************************************
write(std_out,*)msg,file,func,line
! Close abimem_file if it's connected to flush io buffers and avoid file corruption
inquire(file=abimem_file, number=unt_found, opened=isopen)
if (isopen .and. (unt_found == logunt)) close(unit=logunt)
ierr = 0
#ifdef HAVE_MPI
call MPI_ABORT(MPI_COMM_WORLD, MPI_ERR_UNKNOWN, ierr)
#endif
stop
end subroutine abimem_abort
!!***
!----------------------------------------------------------------------
!!****f* m_profiling_abi/abimem_basename
!! NAME
!! abimem_basename
!!
!! FUNCTION
!! Returns the final component of a pathname.
!!
!! INPUTS
!! string=The input string
!!
!! NOTES
!! * If the input string in not a valid path to a file (i.e not in the form foo/name)
!! a blank strink is returned
!! * We do a backward search becase we want to optimize the algorithm for Fortran strings.
!!
!! SOURCE
pure function abimem_basename(string) result(basename)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_basename'
!End of the abilint section
character(len=*),intent(in) :: string
character(len=LEN_TRIM(string)) :: basename
!Local variables-------------------------------
integer :: ic,nch_trim,nch
character(len=1),parameter :: DIR_SEPARATOR = '/'
character(len=1),parameter :: BLANK=' '
!************************************************************************
nch =LEN (string)
nch_trim=LEN_TRIM(string)
ic = INDEX (TRIM(string), DIR_SEPARATOR, back=.TRUE.)
!write(*,*)'DEBUG ',TRIM(string),ic
if (ic >= 1 .and. ic <= nch_trim-1) then ! there is stuff after the separator.
basename = string(ic+1:nch_trim)
return
else if (ic==0 .or. ic == nch_trim+1) then ! no separator in string or zero length string,
basename = TRIM(string) ! return trimmed string.
return
else ! (ic == nch_trim) separator is the last char.
basename= BLANK ! This is not a valid path to a file, return blank.
return
end if
end function abimem_basename
!!***
!----------------------------------------------------------------------
!!****f* m_time/abimem_wtime
!! NAME
!! abimem_wtime
!!
!! FUNCTION
!! Return wall clock time in seconds since some arbitrary start.
!! Call the F90 intrinsic date_and_time .
!!
!! INPUTS
!! (no inputs)
!!
!! OUTPUT
!! wall= wall clock time in seconds
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
function abimem_wtime() result(wall)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'abimem_wtime'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
real(dp) :: wall
!Local variables-------------------------------
!scalars
#ifndef HAVE_MPI
integer,parameter :: nday(24)=(/31,28,31,30,31,30,31,31,30,31,30,31,&
& 31,28,31,30,31,30,31,31,30,31,30,31/)
integer,save :: month_init,month_now,start=1,year_init
integer :: months
character(len=8) :: date
character(len=10) :: time
character(len=5) :: zone
character(len=500) :: msg
!arrays
integer :: values(8)
#endif
! *************************************************************************
#ifndef HAVE_MPI
!The following section of code is standard F90, but it is useful only if the intrinsics
!date_and_time is accurate at the 0.01 sec level, which is not the case for a P6 with the pghpf compiler ...
!Year and month initialisation
if(start==1)then
start=0
call date_and_time(date,time,zone,values)
year_init=values(1)
month_init=values(2)
end if
!Uses intrinsic F90 subroutine Date_and_time for
!wall clock (not correct when a change of year happen)
call date_and_time(date,time,zone,values)
!Compute first the number of seconds from the beginning of the month
wall=(values(3)*24.0d0+values(5))*3600.0d0+values(6)*60.0d0+values(7)+values(8)*0.001d0
!If the month has changed, compute the number of seconds
!to be added. This fails if the program ran one year !!
month_now=values(2)
if(month_now/=month_init)then
if(year_init+1==values(1))then
month_now=month_now+12
end if
if(month_now<=month_init)then
msg = 'Problem with month and year numbers.'
_ABORT(msg)
end if
do months=month_init,month_now-1
wall=wall+86400.0d0*nday(months)
end do
end if
!Now take into account bissextile years (I think 2000 is bissextile, but I am not sure ...)
if(mod(year_init,4)==0 .and. month_init<=2 .and. month_now>2) wall=wall+3600.0d0
if(mod(values(1),4)==0 .and. month_init<=14 .and. month_now>14) wall=wall+3600.0d0
#else
!Use the timer provided by MPI1.
wall = MPI_WTIME()
#endif
end function abimem_wtime
!!***
#endif
! HAVE_MEM_PROFILING
end module m_profiling_abi
!!***
v_sim-3.8.0/lib/plug-ins/abinit/m_xmpi.F90 0000664 0000000 0000000 00000423616 13701103005 0020164 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****m* ABINIT/m_xmpi
!! NAME
!! m_xmpi
!!
!! FUNCTION
!! This module provides MPI named constants, tools for inquiring the MPI environment
!! and a set of generic interfaces wrapping the most commonly used MPI primitives.
!!
!! COPYRIGHT
!! Copyright (C) 2009-2016 ABINIT group (MG, MB, XG, YP, MT)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! TODO
!! Get rid of xmpi_paral. Sequential code is the **exception**. Developers should code parallel
!! code or code that is compatible both with MPI and seq (thanks to the wrappers provided by this module)
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
MODULE m_xmpi
use defs_basis
use m_profiling_abi
#ifdef HAVE_FC_ISO_FORTRAN_2008
use ISO_FORTRAN_ENV, only : int16,int32,int64
#endif
#ifdef HAVE_MPI2
use mpi
#endif
#ifdef FC_NAG
use f90_unix_proc
#endif
implicit none
private
!!***
#ifdef HAVE_MPI1
include 'mpif.h'
#endif
#ifndef HAVE_FC_ISO_FORTRAN_2008
integer,parameter :: int16=2,int32=4,int64=8
#endif
#ifdef HAVE_MPI
! MPI constants used in abinit. Make sure that a corresponding fake value is provided for the sequential version.
integer,public,parameter :: xmpi_world = MPI_COMM_WORLD
integer,public,parameter :: xmpi_comm_self = MPI_COMM_SELF
integer,public,parameter :: xmpi_undefined = MPI_UNDEFINED
integer,public,parameter :: xmpi_undefined_rank = MPI_UNDEFINED ! MPI_UNDEFINED_RANK is not portable.
integer,public,parameter :: xmpi_comm_null = MPI_COMM_NULL
integer,public,parameter :: xmpi_group_null = MPI_GROUP_NULL
integer,public,parameter :: xmpi_any_source = MPI_ANY_SOURCE
integer,public,parameter :: xmpi_request_null = MPI_REQUEST_NULL
integer,public,parameter :: xmpi_msg_len = MPI_MAX_ERROR_STRING ! Length of fortran string used to store MPI error strings.
integer,public,parameter :: xmpi_paral = 1
integer,public,parameter :: xmpi_info_null = MPI_INFO_NULL
#else
! Fake replacements for the sequential version.
integer,public,parameter :: xmpi_world = 0
integer,public,parameter :: xmpi_comm_self = 0
integer,public,parameter :: xmpi_undefined =-32765
integer,public,parameter :: xmpi_undefined_rank =-32766
integer,public,parameter :: xmpi_comm_null = 0
integer,public,parameter :: xmpi_group_null = 0
integer,public,parameter :: xmpi_any_source = 0
integer,public,parameter :: xmpi_request_null = 738197504
integer,public,parameter :: xmpi_msg_len = 1000
integer,public,parameter :: xmpi_paral = 0
integer,public,parameter :: xmpi_info_null = 0
#endif
integer,save,private :: xmpi_tag_ub=32767
! The tag upper bound value must be at least 32767. An MPI implementation is free to make
! the value of MPI_TAG_UB larger than this hence xmpi_tag_ub is redefined when MPI is init in xmpi_init.
! Size in bytes of the entries used in MPI datatypes.
integer,save, public ABI_PROTECTED:: xmpi_bsize_ch =0
integer,save, public ABI_PROTECTED:: xmpi_bsize_int=0
integer,save, public ABI_PROTECTED:: xmpi_bsize_sp =0
integer,save, public ABI_PROTECTED:: xmpi_bsize_dp =0
integer,save, public ABI_PROTECTED:: xmpi_bsize_spc=0
integer,save, public ABI_PROTECTED:: xmpi_bsize_dpc=0
! kind of the offset used for MPI-IO.
#ifdef HAVE_MPI_IO
integer,public,parameter :: xmpi_offset_kind =MPI_OFFSET_KIND
integer,public,parameter :: xmpi_address_kind=MPI_ADDRESS_KIND
integer,public,parameter :: xmpi_mpiio=1
#else
integer,public,parameter :: xmpi_offset_kind=i8b
integer,public,parameter :: xmpi_address_kind=i8b
integer,public,parameter :: xmpi_mpiio=0
#endif
! The byte size and the MPI type of the Fortran record marker.
! These quantities are compiler-dependent and are initalized here
! for selected compilers or in xmpio_get_info_frm that is called by xmpi_init (only if MPI-IO is on).
#if defined HAVE_MPI && (defined FC_INTEL || defined FC_GNU || defined FC_IBM)
integer,save,public ABI_PROTECTED :: xmpio_bsize_frm =4
integer,save,public ABI_PROTECTED :: xmpio_mpi_type_frm=MPI_INTEGER4
#else
integer,save,public ABI_PROTECTED :: xmpio_bsize_frm =0
integer,save,public ABI_PROTECTED :: xmpio_mpi_type_frm=0
#endif
integer,save, public ABI_PROTECTED :: xmpio_info = xmpi_info_null
! Global variable used to pass hints to the MPI-IO routines.
integer(XMPI_OFFSET_KIND),public,parameter :: xmpio_chunk_bsize = 2000 * (1024.0_dp**2)
! Defines the chunk size (in bytes) used to (read|write) data in a single MPI-IO call.
! MPI-IO, indeed, crashes if we try to do the IO of a large array with a single call.
! We use a value <= 2 Gb to avoid wraparound errors with standard integers.
! Options used for the MPI-IO wrappers used in abinit.
integer,public,parameter :: xmpio_single =1 ! Individual IO.
integer,public,parameter :: xmpio_collective=2 ! Collective IO.
!----------------------------------------------------------------------
!!***
! Public procedures.
public :: xmpi_init ! Initialize the MPI environment.
public :: xmpi_end ! Terminate the MPI environment.
public :: xmpi_abort ! Hides MPI_ABORT from MPI library.
public :: xmpi_show_info ! Printout of the basic variables stored in this module (useful for debugging).
public :: xmpi_group_free ! Hides MPI_GROUP_FREE from MPI library.
public :: xmpi_group_incl ! Hides MPI_GROUP_INCL from MPI library.
public :: xmpi_group_translate_ranks ! Hides MPI_GROUP_TRANSLATE_RANKS from MPI library.
public :: xmpi_comm_create ! Hides MPI_COMM_CREATE from MPI library.
public :: xmpi_comm_rank ! Hides MPI_COMM_RANK from MPI library.
public :: xmpi_comm_size ! Hides MPI_COMM_SIZE from MPI library.
public :: xmpi_comm_free ! Hides MPI_COMM_FREE from MPI library.
public :: xmpi_comm_group ! Hides MPI_COMM_GROUP from MPI library.
public :: xmpi_comm_translate_ranks ! Hides MPI_GROUP_TRANSLATE_RANKS from MPI library.
public :: xmpi_comm_split ! Hides MPI_COMM_SPLIT from MPI library.
public :: xmpi_subcomm ! Creates a sub-communicator from an input communicator.
public :: xmpi_barrier ! Hides MPI_BARRIER from MPI library.
public :: xmpi_name ! Hides MPI_NAME from MPI library.
public :: xmpi_iprobe ! Hides MPI_IPROBE from MPI library.
public :: xmpi_wait ! Hides MPI_WAIT from MPI library.
public :: xmpi_waitall ! Hides MPI_WAITALL from MPI library.
public :: xmpi_request_free ! Hides MPI_REQUEST_FREE from MPI library.
public :: xmpi_comm_set_errhandler ! Hides MPI_COMM_SET_ERRHANDLER from MPI library.
public :: xmpi_error_string ! Return a string describing the error from ierr.
public :: xmpi_split_work
public :: xmpi_distab
public :: xmpi_distrib_with_replicas ! Distribute tasks among MPI ranks (replicas are allowed)
interface xmpi_comm_free
module procedure xmpi_comm_free_0D
module procedure xmpi_comm_free_1D
module procedure xmpi_comm_free_2D
module procedure xmpi_comm_free_3D
end interface xmpi_comm_free
interface xmpi_split_work
module procedure xmpi_split_work_i4b
end interface xmpi_split_work
public :: xmpi_split_work2_i4b
public :: xmpi_split_work2_i8b
!public :: xmpi_split_work2
!
! g95@green v0.93 is not able to resolve the interface.
! For the time being, this generic interface has been disabled.
!interface xmpi_split_work2
! module procedure xmpi_split_work2_i4b
! module procedure xmpi_split_work2_i8b
!end interface xmpi_split_work2
interface xmpi_distab
module procedure xmpi_distab_4D
end interface xmpi_distab
!MPI generic interfaces.
public :: xmpi_allgather
public :: xmpi_allgatherv
public :: xmpi_alltoall
public :: xmpi_ialltoall
public :: xmpi_alltoallv
public :: xmpi_ialltoallv
public :: xmpi_bcast
public :: xmpi_exch
public :: xmpi_gather
public :: xmpi_gatherv
public :: xmpi_max
public :: xmpi_min
public :: xmpi_recv
public :: xmpi_irecv
public :: xmpi_scatterv
public :: xmpi_send
public :: xmpi_isend
public :: xmpi_sum_master
public :: xmpi_sum
public :: xmpi_isum
public :: xmpi_land ! allreduce with MPI_LAND
public :: xmpi_lor ! allreduce with MPI_LOR
#ifdef HAVE_MPI_IO
public :: xmpio_max_address ! Returns .TRUE. if offset cannot be stored in integer(kind=XMPI_ADDRESS_KIND).
public :: xmpio_type_struct
public :: xmpio_get_info_frm
public :: xmpio_check_frmarkers
public :: xmpio_read_frm
public :: xmpio_read_int
public :: xmpio_read_dp
public :: xmpio_write_frm
public :: xmpio_write_frmarkers
public :: xmpio_create_fstripes
public :: xmpio_create_fsubarray_2D
public :: xmpio_create_fsubarray_3D
public :: xmpio_create_fsubarray_4D
public :: xmpio_create_fherm_packed
public :: xmpio_create_coldistr_from_fpacked
public :: xmpio_create_coldistr_from_fp3blocks
!interface xmpio_read
! module procedure xmpio_read_int
! module procedure xmpio_read_dp
!end interface xmpio_read
!
!interface xmpio_write
! module procedure xmpio_write_int
! module procedure xmpio_write_dp
!end interface xmpio_write
#endif
!----------------------------------------------------------------------
interface xmpi_allgather
module procedure xmpi_allgather_int
module procedure xmpi_allgather_char
module procedure xmpi_allgather_int1d
module procedure xmpi_allgather_dp1d
module procedure xmpi_allgather_dp2d
module procedure xmpi_allgather_dp3d
module procedure xmpi_allgather_dp4d
end interface xmpi_allgather
!----------------------------------------------------------------------
interface xmpi_allgatherv
module procedure xmpi_allgatherv_int2d
module procedure xmpi_allgatherv_int
module procedure xmpi_allgatherv_int1_dp1
module procedure xmpi_allgatherv_dp
module procedure xmpi_allgatherv_dp2d
module procedure xmpi_allgatherv_dp3d
module procedure xmpi_allgatherv_dp4d
module procedure xmpi_allgatherv_coeff2d
module procedure xmpi_allgatherv_coeff2d_indx
end interface xmpi_allgatherv
!----------------------------------------------------------------------
! blocking
interface xmpi_alltoall
module procedure xmpi_alltoall_int
module procedure xmpi_alltoall_dp2d
module procedure xmpi_alltoall_dp4d
end interface xmpi_alltoall
! non-blocking version (requires MPI3)
! Prototype:
!
! call xmpi_ialltoall(xval, sendsize, recvbuf, recvsize, comm, request)
!
! If the MPI library does not provide ialltoall, we call the blocking version and
! we return xmpi_request_null (see xmpi_ialltoall.finc)
! Client code should always test/wait the request so that code semantics is preserved.
interface xmpi_ialltoall
module procedure xmpi_ialltoall_dp4d
end interface xmpi_ialltoall
!----------------------------------------------------------------------
interface xmpi_alltoallv
module procedure xmpi_alltoallv_dp2d
module procedure xmpi_alltoallv_int2d
module procedure xmpi_alltoallv_dp1d
module procedure xmpi_alltoallv_dp1d2
end interface xmpi_alltoallv
!----------------------------------------------------------------------
! non-blocking version (requires MPI3)
! Prototype:
!
! call xmpi_ialltoallv(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,request)
!
! If the MPI library does not provide ialltoallv, we call the blocking version and
! we return xmpi_request_null (see xmpi_ialltoallv.finc)
! Client code should always test/wait the request so that code semantics is preserved.
interface xmpi_ialltoallv
module procedure xmpi_ialltoallv_dp2d
module procedure xmpi_ialltoallv_int2d
module procedure xmpi_ialltoallv_dp1d2
end interface xmpi_ialltoallv
!----------------------------------------------------------------------
interface xmpi_bcast
module procedure xmpi_bcast_intv
module procedure xmpi_bcast_int1d
module procedure xmpi_bcast_int2d
module procedure xmpi_bcast_int3d
module procedure xmpi_bcast_dpv
module procedure xmpi_bcast_dp1d
module procedure xmpi_bcast_dp2d
module procedure xmpi_bcast_dp3d
module procedure xmpi_bcast_dp4d
module procedure xmpi_bcast_spv
module procedure xmpi_bcast_sp1d
module procedure xmpi_bcast_sp2d
module procedure xmpi_bcast_sp3d
module procedure xmpi_bcast_sp4d
module procedure xmpi_bcast_cplxv
module procedure xmpi_bcast_cplx1d
module procedure xmpi_bcast_cplx2d
module procedure xmpi_bcast_cplx3d
module procedure xmpi_bcast_cplx4d
module procedure xmpi_bcast_dcv
module procedure xmpi_bcast_dc1d
module procedure xmpi_bcast_dc2d
module procedure xmpi_bcast_dc3d
module procedure xmpi_bcast_dc4d
module procedure xmpi_bcast_ch0d
module procedure xmpi_bcast_ch1d
module procedure xmpi_bcast_log0d
module procedure xmpi_bcast_coeffi2_1d
module procedure xmpi_bcast_coeff2_1d
end interface xmpi_bcast
!----------------------------------------------------------------------
interface xmpi_exch
module procedure xmpi_exch_intn
module procedure xmpi_exch_int2d
module procedure xmpi_exch_dpn
module procedure xmpi_exch_dp2d
module procedure xmpi_exch_dp3d
module procedure xmpi_exch_dp4d_tag
module procedure xmpi_exch_dp5d_tag
module procedure xmpi_exch_spc_1d
module procedure xmpi_exch_dpc_1d
module procedure xmpi_exch_dpc_2d
end interface xmpi_exch
!----------------------------------------------------------------------
interface xmpi_gather
module procedure xmpi_gather_int
module procedure xmpi_gather_int2d
module procedure xmpi_gather_dp
module procedure xmpi_gather_dp2d
module procedure xmpi_gather_dp3d
module procedure xmpi_gather_dp4d
end interface xmpi_gather
!----------------------------------------------------------------------
interface xmpi_gatherv
module procedure xmpi_gatherv_int
module procedure xmpi_gatherv_int1_dp1
module procedure xmpi_gatherv_int2d
module procedure xmpi_gatherv_dp
module procedure xmpi_gatherv_dp2d
module procedure xmpi_gatherv_dp3d
module procedure xmpi_gatherv_dp4d
end interface xmpi_gatherv
!----------------------------------------------------------------------
interface xmpi_max
module procedure xmpi_max_int0d_i4b
module procedure xmpi_max_int0d_i8b
module procedure xmpi_max_int
module procedure xmpi_max_dpv
module procedure xmpi_max_dp0d_ip
end interface xmpi_max
!----------------------------------------------------------------------
interface xmpi_min
module procedure xmpi_min_intv
module procedure xmpi_min_dpv
end interface xmpi_min
!----------------------------------------------------------------------
!interface xmpi_min_max
! module procedure xmpi_min_max_int0d_i4b
!end interface xmpi_min_max
!----------------------------------------------------------------------
interface xmpi_recv
module procedure xmpi_recv_intv
module procedure xmpi_recv_int1d
module procedure xmpi_recv_int2d
module procedure xmpi_recv_dp1d
module procedure xmpi_recv_dp2d
module procedure xmpi_recv_dp3d
end interface xmpi_recv
!----------------------------------------------------------------------
interface xmpi_irecv
module procedure xmpi_irecv_intv
module procedure xmpi_irecv_int1d
module procedure xmpi_irecv_dp1d
end interface xmpi_irecv
!----------------------------------------------------------------------
interface xmpi_scatterv
module procedure xmpi_scatterv_int
module procedure xmpi_scatterv_int2d
module procedure xmpi_scatterv_dp
module procedure xmpi_scatterv_dp2d
module procedure xmpi_scatterv_dp3d
module procedure xmpi_scatterv_dp4d
end interface xmpi_scatterv
!----------------------------------------------------------------------
interface xmpi_isend
module procedure xmpi_isend_int1d
module procedure xmpi_isend_dp1d
end interface xmpi_isend
!----------------------------------------------------------------------
interface xmpi_send
module procedure xmpi_send_intv
module procedure xmpi_send_int1d
module procedure xmpi_send_int2d
module procedure xmpi_send_dp1d
module procedure xmpi_send_dp2d
module procedure xmpi_send_dp3d
end interface xmpi_send
!----------------------------------------------------------------------
interface xmpi_sum_master
module procedure xmpi_sum_master_int
module procedure xmpi_sum_master_int2d
module procedure xmpi_sum_master_int4d
module procedure xmpi_sum_master_dp1d
module procedure xmpi_sum_master_dp2d
module procedure xmpi_sum_master_dp3d
module procedure xmpi_sum_master_dp4d
module procedure xmpi_sum_master_dp5d
module procedure xmpi_sum_master_dp6d
module procedure xmpi_sum_master_dp7d
module procedure xmpi_sum_master_c1cplx
module procedure xmpi_sum_master_c2cplx
module procedure xmpi_sum_master_c3cplx
module procedure xmpi_sum_master_c4cplx
module procedure xmpi_sum_master_c5cplx
module procedure xmpi_sum_master_c1dpc
module procedure xmpi_sum_master_c2dpc
module procedure xmpi_sum_master_c3dpc
module procedure xmpi_sum_master_c4dpc
module procedure xmpi_sum_master_c5dpc
end interface xmpi_sum_master
!----------------------------------------------------------------------
!MG:TODO procedure marked with !? are considered obsolete.
! and will be removed in future versions.
! Please use interfaces where array dimensions are not passed explicitly.
! Rationale: The array descriptor is already passed to the routine
! so it does not make sense to pass the dimension explicitly.
interface xmpi_sum
module procedure xmpi_sum_int
module procedure xmpi_sum_intv
module procedure xmpi_sum_intv2
module procedure xmpi_sum_intn !?
module procedure xmpi_sum_int2t !?
module procedure xmpi_sum_int2d
module procedure xmpi_sum_int3d
module procedure xmpi_sum_int4d
module procedure xmpi_sum_dp
module procedure xmpi_sum_dpvt
module procedure xmpi_sum_dpv
module procedure xmpi_sum_dpn !?
module procedure xmpi_sum_dp2d
module procedure xmpi_sum_dp3d
module procedure xmpi_sum_dp4d
module procedure xmpi_sum_dp5d
module procedure xmpi_sum_dp6d
module procedure xmpi_sum_dp7d
module procedure xmpi_sum_dp2t !?
module procedure xmpi_sum_dp2d2t
module procedure xmpi_sum_dp3d2t !?
module procedure xmpi_sum_dp4d2t !?
module procedure xmpi_sum_c0dc
module procedure xmpi_sum_c1dc
module procedure xmpi_sum_c2dc
module procedure xmpi_sum_c3dc
module procedure xmpi_sum_c4dc
module procedure xmpi_sum_c5dc
module procedure xmpi_sum_c6dc
module procedure xmpi_sum_c7dc
module procedure xmpi_sum_c1cplx
module procedure xmpi_sum_c2cplx
module procedure xmpi_sum_c3cplx
module procedure xmpi_sum_c4cplx
module procedure xmpi_sum_c5cplx
module procedure xmpi_sum_c6cplx
end interface xmpi_sum
!!***
interface xmpi_isum
module procedure xmpi_isum_int0d
end interface xmpi_isum
!!***
interface xmpi_land
module procedure xmpi_land_log0d
end interface xmpi_land
!!***
interface xmpi_lor
module procedure xmpi_lor_log1d
module procedure xmpi_lor_log2d
module procedure xmpi_lor_log3d
end interface xmpi_lor
!!!***
!----------------------------------------------------------------------
CONTAINS !===========================================================
!!***
!!****f* m_xmpi/xmpi_init
!! NAME
!! xmpi_init
!!
!! FUNCTION
!! Hides MPI_INIT from MPI library. Perform the initialization of some basic variables
!! used by the MPI routines employed in abinit.
!!
!! INPUTS
!! None
!!
!! PARENTS
!! abinit,aim,anaddb,band2eps,bsepostproc,conducti,cut3d,fftprof
!! fold2Bloch,ioprof,lapackprof,macroave,mrgddb,mrgdv,mrggkk,mrgscr,optic
!! ujdet,vdw_kernelgen
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_init()
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_init'
!End of the abilint section
implicit none
!Local variables-------------------
integer :: mpierr,ierr,unt
logical :: exists,isopen
#ifdef HAVE_MPI
integer :: attribute_val,required,provided
logical :: lflag
#endif
! *************************************************************************
mpierr=0
#ifdef HAVE_MPI
#ifndef HAVE_OPENMP
call MPI_INIT(mpierr)
#else
required = MPI_THREAD_SINGLE
!required = MPI_THREAD_FUNNELED
!required = MPI_THREAD_SERIALIZED
!required = MPI_THREAD_MULTIPLE
call MPI_INIT_THREAD(required,provided,mpierr)
if (provided /= required) then
call xmpi_abort(msg="MPI_INIT_THREADS: provided /= required")
end if
#endif
!%comm_world = xmpi_world ! Needed to bypass a bug in some OMPI implementations (intent(inout))
!%call xmpi_comm_set_errhandler(comm_world, MPI_ERRORS_RETURN, err_handler_sav, mpierr)
! Deprecated in MPI2 but not all MPI2 implementations provide MPI_Comm_get_attr !
call MPI_ATTR_GET(xmpi_world, MPI_TAG_UB, attribute_val, lflag, mpierr)
!call MPI_Comm_get_attr(xmpi_world, MPI_TAG_UB, attribute_val, lflag, mpierr)
if (lflag) xmpi_tag_ub = attribute_val
! Define type values.
call MPI_TYPE_SIZE(MPI_CHARACTER,xmpi_bsize_ch,mpierr)
call MPI_TYPE_SIZE(MPI_INTEGER,xmpi_bsize_int,mpierr)
call MPI_TYPE_SIZE(MPI_REAL,xmpi_bsize_sp,mpierr)
call MPI_TYPE_SIZE(MPI_DOUBLE_PRECISION,xmpi_bsize_dp,mpierr)
call MPI_TYPE_SIZE(MPI_COMPLEX,xmpi_bsize_spc,mpierr)
call MPI_TYPE_SIZE(MPI_DOUBLE_COMPLEX,xmpi_bsize_dpc,mpierr)
! Find the byte size of Fortran record marker used in MPI-IO routines.
if (xmpio_bsize_frm == 0) then
call xmpio_get_info_frm(xmpio_bsize_frm, xmpio_mpi_type_frm, xmpi_world)
end if
#endif
! Master Removes the ABI_MPIABORTFILE if present so that we start with a clean environment
if (xmpi_comm_rank(xmpi_world) == 0) then
inquire(file=ABI_MPIABORTFILE, exist=exists)
if (exists) then
! Get free unit (emulate F2008 newunit for portability reasons)
unt = xmpi_get_unit()
if (unt == -1) call xmpi_abort(msg="Cannot find free unit!!")
open(unit=unt, file=trim(ABI_MPIABORTFILE), status="old", iostat=ierr)
if (ierr == 0) close(unit=unt, status="delete", iostat=ierr)
if (ierr /= 0) call xmpi_abort(msg="Cannot remove ABI_MPIABORTFILE")
end if
end if
end subroutine xmpi_init
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_get_unit
!! NAME
!! xmpi_get_unit
!!
!! FUNCTION
!! Get free unit (emulate F2008 newunit for portability reasons)
!! Return -1 if no unit is found.
!!
!! PARENTS
!!
!! CHILDREN
!!
!! SOURCE
integer function xmpi_get_unit() result(unt)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_get_unit'
!End of the abilint section
implicit none
!Local variables-------------------
logical :: isopen
! *************************************************************************
do unt=1024,-1,-1
inquire(unit=unt, opened=isopen)
if (.not.isopen) exit
end do
end function xmpi_get_unit
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_end
!! NAME
!! xmpi_end
!!
!! FUNCTION
!! Hides MPI_FINALIZE from MPI library.
!!
!! INPUTS
!! None
!!
!! PARENTS
!! aim,anaddb,band2eps,bsepostproc,conducti,cut3d,fold2Bloch,lapackprof
!! macroave,mrgddb,mrggkk,optic,ujdet,vdw_kernelgen
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_end()
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_end'
!End of the abilint section
implicit none
!Local variables-------------------
integer :: mpierr
! *************************************************************************
mpierr=0
#ifdef HAVE_MPI
call MPI_BARRIER(MPI_COMM_WORLD,mpierr) ! Needed by some HPC architectures (MT, 20110315)
call MPI_FINALIZE(mpierr)
#endif
end subroutine xmpi_end
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_abort
!! NAME
!! xmpi_abort
!!
!! FUNCTION
!! Hides MPI_ABORT from MPI library.
!!
!! INPUTS
!! [comm]=communicator of tasks to abort.
!! [mpierr]=Error code to return to invoking environment.
!! [msg]=User message
!! [exit_status]=optional, shell return code, default 1
!!
!! PARENTS
!! initmpi_grid,leave_new,m_initcuda,m_libpaw_tools,m_xmpi,testkgrid
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_abort(comm,mpierr,msg,exit_status)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_abort'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,optional,intent(in) :: comm,mpierr,exit_status
character(len=*),optional,intent(in) :: msg
!Local variables-------------------
integer :: ierr,my_comm,my_errorcode,ilen,ierr2
logical :: testopen
character(len=xmpi_msg_len) :: mpi_msg_error
! *************************************************************************
ierr=0
my_comm = xmpi_world; if (PRESENT(comm)) my_comm = comm
if (PRESENT(msg)) then
write(std_out,'(2a)')"User message: ",TRIM(msg)
end if
! Close std_out and ab_out
inquire(std_out,opened=testopen)
if (testopen) close(std_out)
inquire(ab_out,opened=testopen)
if (testopen) close(ab_out)
#ifdef HAVE_MPI
my_errorcode=MPI_ERR_UNKNOWN; if (PRESENT(mpierr)) my_errorcode=mpierr
call MPI_ERROR_STRING(my_errorcode, mpi_msg_error, ilen, ierr2)
!if (ilen>xmpi_msg_len) write(std_out,*)" WARNING: MPI message has been truncated!"
!if (ierr2/=MPI_SUCCESS) then
! write(std_out,'(a,i0)')" WARNING: MPI_ERROR_STRING returned ierr2= ",ierr2
!else
! write(std_out,'(2a)')" MPI_ERROR_STRING: ",TRIM(mpi_msg_error)
!end if
call MPI_ABORT(my_comm,my_errorcode,ierr)
#endif
if (present(exit_status)) then
call sys_exit(exit_status)
else
call sys_exit(1)
end if
end subroutine xmpi_abort
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/sys_exit
!! NAME
!! sys_exit
!!
!! FUNCTION
!! Routine for clean exit of f90 code by one processor
!!
!! INPUTS
!! exit_status:
!! return code.
!!
!! NOTES
!! By default, it uses "call exit(1)", that is not completely portable.
!!
!! PARENTS
!! m_xmpi
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine sys_exit(exit_status)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'sys_exit'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: exit_status
! **********************************************************************
#if defined FC_NAG
call exit(exit_status)
#elif defined HAVE_FC_EXIT
call exit(exit_status)
#else
! stop with exit_status
! MT 06-2013:stop function only accept parameters !
if (exit_status== 0) stop "0"
if (exit_status== 1) stop "1"
if (exit_status==-1) stop "-1"
#endif
stop 1
end subroutine sys_exit
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_show_info
!! NAME
!! xmpi_show_info
!!
!! FUNCTION
!! Printout of the most important variables stored in this module (useful for debugging).
!!
!! INPUTS
!! unt=Unit number for formatted output.
!!
!! PARENTS
!! abinit,leave_new,m_errors
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_show_info(unit)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_show_info'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,optional,intent(in) :: unit
!Local variables-------------------
integer :: my_unt
! *************************************************************************
!@m_xmpi
my_unt = std_out; if (PRESENT(unit)) my_unt=unit
#ifdef HAVE_MPI1
write(my_unt,*)" ==== Using MPI-1 specifications ==== "
#endif
#ifdef HAVE_MPI2
write(my_unt,*)" ==== Using MPI-2 specifications ==== "
#endif
#ifdef HAVE_MPI_IO
write(my_unt,*)" MPI-IO support is ON"
#else
write(my_unt,*)" MPI-IO support is OFF"
#endif
#ifdef HAVE_MPI
write(my_unt,*)" xmpi_tag_ub ................ ",xmpi_tag_ub
write(my_unt,*)" xmpi_bsize_ch .............. ",xmpi_bsize_ch
write(my_unt,*)" xmpi_bsize_int ............. ",xmpi_bsize_int
write(my_unt,*)" xmpi_bsize_sp .............. ",xmpi_bsize_sp
write(my_unt,*)" xmpi_bsize_dp .............. ",xmpi_bsize_dp
write(my_unt,*)" xmpi_bsize_spc ............. ",xmpi_bsize_spc
write(my_unt,*)" xmpi_bsize_dpc ............. ",xmpi_bsize_dpc
write(my_unt,*)" xmpio_bsize_frm ............ ",xmpio_bsize_frm
write(my_unt,*)" xmpi_address_kind .......... ",xmpi_address_kind
write(my_unt,*)" xmpi_offset_kind ........... ",xmpi_offset_kind
write(my_unt,*)" MPI_WTICK .................. ",MPI_WTICK()
#endif
end subroutine xmpi_show_info
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_rank
!! NAME
!! xmpi_comm_rank
!!
!! FUNCTION
!! Hides MPI_COMM_RANK from MPI library.
!!
!! INPUTS
!! comm=MPI communicator.
!!
!! OUTPUT
!! xmpi_comm_rank=The rank of the node inside comm
!!
!! PARENTS
!!
!! SOURCE
function xmpi_comm_rank(comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_rank'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: comm
integer :: xmpi_comm_rank
!Local variables-------------------
integer :: mpierr
! *************************************************************************
mpierr=0
#ifdef HAVE_MPI
xmpi_comm_rank=-1 ! Return non-sense value if the proc does not belong to the comm
if (comm/=xmpi_comm_null) then
call MPI_COMM_RANK(comm,xmpi_comm_rank,mpierr)
end if
#else
xmpi_comm_rank=0
#endif
end function xmpi_comm_rank
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_size
!! NAME
!! xmpi_comm_size
!!
!! FUNCTION
!! Hides MPI_COMM_SIZE from MPI library.
!!
!! INPUTS
!! comm=MPI communicator.
!!
!! OUTPUT
!! xmpi_comm_size=The number of processors inside comm.
!!
!! PARENTS
!!
!! SOURCE
function xmpi_comm_size(comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_size'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: comm
integer :: xmpi_comm_size
!Local variables-------------------------------
!scalars
integer :: mpierr
! *************************************************************************
mpierr=0; xmpi_comm_size=1
#ifdef HAVE_MPI
if (comm/=xmpi_comm_null) then
call MPI_COMM_SIZE(comm,xmpi_comm_size,mpierr)
end if
#endif
end function xmpi_comm_size
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_free_0D
!! NAME
!! xmpi_comm_free_0D
!!
!! FUNCTION
!! Hides MPI_COMM_FREE from MPI library.
!! Does not abort MPI in case of an invalid communicator
!!
!! INPUTS
!! comm=MPI communicator.
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_comm_free_0D(comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_free_0D'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: comm
!Local variables-------------------------------
!scalars
#ifdef HAVE_MPI
integer :: comm_world,err_handler_dum,err_handler_sav,ierr,mpierr,mpierr_class
! *************************************************************************
if (comm/=xmpi_comm_null.and.comm/=xmpi_world.and.comm/=xmpi_comm_self) then
comm_world=xmpi_world ! Needed to bypass a bug in some OMPI implementations (intent(inout))
call xmpi_comm_set_errhandler(comm_world,MPI_ERRORS_RETURN,err_handler_sav,ierr)
call MPI_COMM_FREE(comm,mpierr)
call xmpi_comm_set_errhandler(comm_world,err_handler_sav,err_handler_dum,ierr)
if (mpierr/=MPI_SUCCESS) then
call MPI_ERROR_CLASS(mpierr,mpierr_class,ierr)
if (mpierr_class/=MPI_ERR_COMM) then
write(std_out,*)" WARNING: MPI_COMM_FREE returned ierr= ",mpierr
end if
end if
end if
#else
if (.false.) write(std_out,*) comm
#endif
end subroutine xmpi_comm_free_0D
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_free_1D
!! NAME
!! xmpi_comm_free_1D
!!
!! FUNCTION
!! Hides MPI_COMM_FREE from MPI library. Target 1D arrays
!! Does not abort MPI in case of an invalid communicator
!!
!! INPUTS
!! comms(:)=MPI communicators
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_comm_free_1D(comms)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_free_1D'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: comms(:)
!Local variables-------------------------------
!scalars
#ifdef HAVE_MPI
integer :: comm_world,err_handler_dum,err_handler_sav,ii,mpierr
! *************************************************************************
comm_world=xmpi_world ! Needed to bypass a bug in some OMPI implementations (intent(inout))
call xmpi_comm_set_errhandler(comm_world,MPI_ERRORS_RETURN,err_handler_sav,mpierr)
do ii=LBOUND(comms,DIM=1),UBOUND(comms,DIM=1)
if (comms(ii)/=xmpi_comm_null.and.comms(ii)/=xmpi_world.and.comms(ii)/=xmpi_comm_self) then
call MPI_COMM_FREE(comms(ii),mpierr)
end if
end do
call xmpi_comm_set_errhandler(comm_world,err_handler_sav,err_handler_dum,mpierr)
#else
if (.false.) write(std_out,*) comms(1)
#endif
end subroutine xmpi_comm_free_1D
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_free_2D
!! NAME
!! xmpi_comm_free_2D
!!
!! FUNCTION
!! Hides MPI_COMM_FREE from MPI library. Target 2D arrays
!! Does not abort MPI in case of an invalid communicator
!!
!! INPUTS
!! comms=MPI communicator.
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_comm_free_2D(comms)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_free_2D'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: comms(:,:)
!Local variables-------------------------------
!scalars
#ifdef HAVE_MPI
integer :: comm_world,err_handler_dum,err_handler_sav,ii,jj,mpierr
! *************************************************************************
comm_world=xmpi_world ! Needed to bypass a bug in some OMPI implementations (intent(inout))
call xmpi_comm_set_errhandler(comm_world,MPI_ERRORS_RETURN,err_handler_sav,mpierr)
do jj=LBOUND(comms,DIM=2),UBOUND(comms,DIM=2)
do ii=LBOUND(comms,DIM=1),UBOUND(comms,DIM=1)
if (comms(ii,jj)/=xmpi_comm_null.and.comms(ii,jj)/=xmpi_world.and. &
& comms(ii,jj)/=xmpi_comm_self) then
call MPI_COMM_FREE(comms(ii,jj),mpierr)
end if
end do
end do
call xmpi_comm_set_errhandler(comm_world,err_handler_sav,err_handler_dum,mpierr)
#else
if (.false.) write(std_out,*) comms(1,1)
#endif
end subroutine xmpi_comm_free_2D
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_free_3D
!! NAME
!! xmpi_comm_free_3D
!!
!! FUNCTION
!! Hides MPI_COMM_FREE from MPI library. Target 3D arrays
!! Does not abort MPI in case of an invalid communicator
!!
!! INPUTS
!! comms=MPI communicator.
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_comm_free_3D(comms)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_free_3D'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: comms(:,:,:)
!Local variables-------------------------------
!scalars
#ifdef HAVE_MPI
integer :: comm_world,err_handler_dum,err_handler_sav,ii,jj,kk,mpierr
! *************************************************************************
comm_world=xmpi_world ! Needed to bypass a bug in some OMPI implementations (intent(inout))
call xmpi_comm_set_errhandler(comm_world,MPI_ERRORS_RETURN,err_handler_sav,mpierr)
do kk=LBOUND(comms,DIM=3),UBOUND(comms,DIM=3)
do jj=LBOUND(comms,DIM=2),UBOUND(comms,DIM=2)
do ii=LBOUND(comms,DIM=1),UBOUND(comms,DIM=1)
if (comms(ii,jj,kk)/=xmpi_comm_null.and.comms(ii,jj,kk)/=xmpi_world.and. &
& comms(ii,jj,kk)/=xmpi_comm_self) then
call MPI_COMM_FREE(comms(ii,jj,kk),mpierr)
end if
end do
end do
end do
call xmpi_comm_set_errhandler(comm_world,err_handler_sav,err_handler_dum,mpierr)
#else
if (.false.) write(std_out,*) comms(1,1,1)
#endif
end subroutine xmpi_comm_free_3D
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_group_free
!! NAME
!! xmpi_group_free
!!
!! FUNCTION
!! Hides MPI_GROUP_FREE from MPI library.
!! Does not abort MPI in case of an invalid group
!!
!! INPUTS
!! spaceGroup=MPI group
!!
!! PARENTS
!! m_wfd,m_xmpi,pawprt
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_group_free(spaceGroup)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_group_free'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: spaceGroup
!Local variables-------------------------------
!scalars
#ifdef HAVE_MPI
integer :: comm_world,err_handler_dum,err_handler_sav,ierr,mpierr,mpierr_class
! *************************************************************************
if (spaceGroup/=xmpi_group_null) then
comm_world=xmpi_world ! Needed to bypass a bug in some OMPI implementations (intent(inout))
call xmpi_comm_set_errhandler(comm_world,MPI_ERRORS_RETURN,err_handler_sav,ierr)
call MPI_GROUP_FREE(spaceGroup,mpierr)
call xmpi_comm_set_errhandler(comm_world,err_handler_sav,err_handler_dum,ierr)
if (mpierr/=MPI_SUCCESS) then
call MPI_ERROR_CLASS(mpierr,mpierr_class,ierr)
if (mpierr_class/=MPI_ERR_GROUP) then
write(std_out,*)" WARNING: MPI_GROUP_FREE returned ierr= ",mpierr
end if
end if
end if
#else
if (.false.) write(std_out,*) spaceGroup
#endif
end subroutine xmpi_group_free
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_group_incl
!! NAME
!! xmpi_group_incl
!!
!! FUNCTION
!! Hides MPI_GROUP_INCL from MPI library.
!!
!! INPUTS
!! group=input group
!! nrank=number of elements in array ranks (size of newgroup)
!! ranks=ranks of processes in group to appear in newgroup
!!
!! OUTPUT
!! newgroup= new group derived from above, in the order defined by ranks
!!
!! PARENTS
!! m_wfd
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_group_incl(group,nranks,ranks,newgroup,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_group_incl'
!End of the abilint section
implicit none
!Arguments-------------------------
!scalars
integer,intent(in) :: group,nranks
integer,intent(out) :: mpierr
integer,intent(inout) :: newgroup
!arrays
integer,intent(in) :: ranks(nranks)
! *************************************************************************
mpierr=0 ; newgroup=xmpi_group_null
#ifdef HAVE_MPI
if (group/=xmpi_group_null) then
call MPI_GROUP_INCL(group,nranks,ranks,newgroup,mpierr)
end if
#endif
end subroutine xmpi_group_incl
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_create
!! NAME
!! xmpi_comm_create
!!
!! FUNCTION
!! Hides MPI_COMM_CREATE from MPI library.
!!
!! INPUTS
!! comm=communicator
!! group=group, which is a subset of the group of comm
!!
!! OUTPUT
!! newcomm=new communicator
!!
!! PARENTS
!! m_wfd
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_comm_create(comm,group,newcomm,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_create'
!End of the abilint section
implicit none
!Arguments-------------------------
!scalars
integer,intent(in) :: comm,group
integer,intent(out) :: mpierr
integer,intent(inout) :: newcomm
! *************************************************************************
mpierr=0
#ifdef HAVE_MPI
if (group/=xmpi_group_null) then
call MPI_comm_create(comm,group,newcomm,mpierr)
else
newcomm=xmpi_comm_null
end if
#else
newcomm=xmpi_comm_self
#endif
end subroutine xmpi_comm_create
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_subcomm
!! NAME
!! xmpi_subcomm
!!
!! FUNCTION
!! Return a sub-communicator from an input communicator and a given proc. ranks set.
!! (hides subgroup creation/destruction)
!!
!! INPUTS
!! comm=input communicator
!! nrank=number of elements in array ranks (size of subcomm)
!! ranks=ranks of processes in group to appear in subcomm
!!
!! OUTPUT
!! [my_rank_in_group]=optional: my rank in the group of new sub-communicator
!! xmpi_subcomm=new (sub-)communicator
!!
!! PARENTS
!!
!! SOURCE
function xmpi_subcomm(comm,nranks,ranks,my_rank_in_group)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_subcomm'
!End of the abilint section
implicit none
!Arguments-------------------------
!scalars
integer,intent(in) :: comm,nranks
integer,intent(out),optional :: my_rank_in_group
integer :: xmpi_subcomm
!arrays
integer,intent(in) :: ranks(nranks)
!Local variables-------------------------------
#ifdef HAVE_MPI
integer :: group,ierr,subgroup
#endif
! *************************************************************************
xmpi_subcomm=xmpi_comm_null
if (present(my_rank_in_group)) my_rank_in_group=xmpi_undefined
#ifdef HAVE_MPI
if (comm/=xmpi_comm_null.and.nranks>=0) then
call MPI_COMM_GROUP(comm,group,ierr)
call MPI_GROUP_INCL(group,nranks,ranks,subgroup,ierr)
call MPI_COMM_CREATE(comm,subgroup,xmpi_subcomm,ierr)
if ( nranks == 0 )xmpi_subcomm=xmpi_comm_self
if (present(my_rank_in_group)) then
call MPI_Group_rank(subgroup,my_rank_in_group,ierr)
end if
call MPI_GROUP_FREE(subgroup,ierr)
call MPI_GROUP_FREE(group,ierr)
end if
#else
if (nranks>0) then
if (ranks(1)==0) then
xmpi_subcomm=xmpi_comm_self
if (present(my_rank_in_group)) my_rank_in_group=0
end if
end if
#endif
end function xmpi_subcomm
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_group
!! NAME
!! xmpi_comm_group
!!
!! FUNCTION
!! Hides MPI_COMM_GROUP from MPI library.
!!
!! INPUTS
!! comm=MPI communicator.
!!
!! OUTPUT
!! spaceGroup=The group associated to comm.
!! mpierr=error code returned
!!
!! PARENTS
!! m_wfd,m_xmpi,pawprt
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_comm_group(comm,spaceGroup,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_group'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: comm
integer,intent(out) :: mpierr,spaceGroup
! *************************************************************************
mpierr=0; spaceGroup=xmpi_group_null
#ifdef HAVE_MPI
if (comm/=xmpi_comm_null) then
call MPI_COMM_GROUP(comm,spaceGroup,mpierr)
end if
#endif
end subroutine xmpi_comm_group
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_split
!! NAME
!! xmpi_comm_split
!!
!! FUNCTION
!! Hides MPI_COMM_SPLIT from MPI library.
!!
!! INPUTS
!! input_comm=Input MPI communicator (to be splitted)
!! color=Control of subset assignment (nonnegative integer).
!! Processes with the same color are in the same new communicator
!! key=Ccontrol of rank assigment (integer)
!!
!! OUTPUT
!! mpierr=error code returned
!! output_comm=new splitted communicator
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_comm_split(input_comm,color,key,output_comm,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_split'
!End of the abilint section
implicit none
!Arguments-------------------------
!scalars
integer,intent(in) :: color,input_comm,key
integer,intent(out) :: mpierr,output_comm
! *************************************************************************
mpierr=0; output_comm=input_comm
#ifdef HAVE_MPI
if (input_comm/=xmpi_comm_null.and.input_comm/=xmpi_comm_self) then
call MPI_COMM_SPLIT(input_comm,color,key,output_comm,mpierr)
end if
#endif
end subroutine xmpi_comm_split
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_group_translate_ranks
!! NAME
!! xmpi_group_translate_ranks
!!
!! FUNCTION
!! Hides MPI_GROUP_TRANSLATE_RANKS from MPI library.
!!
!! INPUTS
!! nrank=number of ranks in ranks1 and ranks2 arrays
!! ranks1(nrank)=array of zero or more valid ranks in group1
!! spaceGroup1=group1
!! spaceGroup2=group2
!!
!! OUTPUT
!! mpierr=error code returned
!! ranks2(nrank)=array of corresponding ranks in group2,
!! xmpi_undefined when no correspondence exists
!!
!! PARENTS
!! m_xmpi,pawprt
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_group_translate_ranks(spaceGroup1,nrank,ranks1,&
& spaceGroup2,ranks2,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_group_translate_ranks'
!End of the abilint section
implicit none
!Arguments-------------------------
!scalars
integer,intent(in) :: nrank,spaceGroup1,spaceGroup2
integer,intent(out) :: mpierr
!arrays
integer,intent(in) :: ranks1(nrank)
integer,intent(out) :: ranks2(nrank)
! *************************************************************************
mpierr=0; ranks2(:)=xmpi_undefined
#ifdef HAVE_MPI
if (spaceGroup1/=xmpi_group_null.and.spaceGroup2/=xmpi_group_null) then
call MPI_GROUP_TRANSLATE_RANKS(spaceGroup1,nrank,ranks1,&
& spaceGroup2,ranks2,mpierr)
end if
#else
ranks2(1)=0
#endif
end subroutine xmpi_group_translate_ranks
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_translate_ranks
!! NAME
!! xmpi_comm_translate_ranks
!!
!! FUNCTION
!! Helper function that translate the ranks from a communicator to another one.
!! Wraps xmpi_group_translate_ranks but provides a more user-friendly interface
!!
!! INPUTS
!! from_comm=MPI communicator where from_ranks are defined.
!! nrank=number of ranks in from_ranks and to_ranks arrays
!! from_ranks(nrank)=array of zero or more valid ranks in from_comm
!!
!! OUTPUT
!! to_ranks(nrank)=array of corresponding ranks in to_comm
!! xmpi_undefined when no correspondence exists
!!
!! PARENTS
!! m_paral_pert
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_comm_translate_ranks(from_comm,nrank,from_ranks,to_comm,to_ranks)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_translate_ranks'
!End of the abilint section
implicit none
!Arguments-------------------------
!scalars
integer,intent(in) :: nrank,from_comm,to_comm
!arrays
integer,intent(in) :: from_ranks(nrank)
integer,intent(out) :: to_ranks(nrank)
!Local variables-------------------------------
!scalars
integer :: ierr,from_group,to_group
! *************************************************************************
! Get the groups
call xmpi_comm_group(from_comm,from_group,ierr)
call xmpi_comm_group(to_comm,to_group,ierr)
call xmpi_group_translate_ranks(from_group,nrank,from_ranks,to_group,to_ranks,ierr)
! Release the groups
call xmpi_group_free(from_group)
call xmpi_group_free(to_group)
end subroutine xmpi_comm_translate_ranks
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_barrier
!! NAME
!! xmpi_barrier
!!
!! FUNCTION
!! Hides MPI_BARRIER from MPI library.
!!
!! INPUTS
!! comm=MPI communicator
!!
!! PARENTS
!! alloc_hamilt_gpu,atomden,calc_optical_mels,calc_ucrpa,chebfi,cohsex_me
!! datafordmft,denfgr,dfpt_nselt,dfpt_nstpaw,dfpt_scfcv,exc_build_block
!! fermisolverec,getcgqphase,gstateimg,iofn1,ks_ddiago,m_bse_io
!! m_exc_diago,m_exc_itdiago,m_exc_spectra,m_green,m_haydock,m_hdr
!! m_io_kss,m_io_redirect,m_ioarr,m_iowf,m_plowannier,m_slk,m_wfd,m_wffile
!! m_wfk,mlwfovlp,mlwfovlp_pw,mover,outkss,pawmkaewf,qmc_prep_ctqmc,sigma
!! tddft,vtorho,vtorhorec,wfk_analyze
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_barrier(comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_barrier'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: comm
!Local variables-------------------
integer :: ier
#ifdef HAVE_MPI
integer :: nprocs
#endif
! *************************************************************************
ier = 0
#ifdef HAVE_MPI
if (comm/=xmpi_comm_null) then
call MPI_COMM_SIZE(comm,nprocs,ier)
if(nprocs>1)then
call MPI_BARRIER(comm,ier)
end if
end if
#endif
end subroutine xmpi_barrier
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_name
!! NAME
!! xmpi_name
!!
!! FUNCTION
!! Hides MPI_GET_PROCESSOR_NAME from MPI library.
!!
!! OUTPUT
!! name= the host name transformed to integer variable.
!! mpierr=Status error.
!!
!! PARENTS
!! m_gpu_detect
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_name(name_ch, mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_name'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(out) :: mpierr
character(20),intent(out) :: name_ch
!Local variables-------------------
integer :: name,len
! character(len=MPI_MAX_PROCESSOR_NAME) :: name_ch
! *************************************************************************
!Get the name of this processor (usually the hostname)
name = 0
mpierr = 0
#ifdef HAVE_MPI
call MPI_GET_PROCESSOR_NAME(name_ch, len, mpierr)
name_ch = trim(name_ch)
#else
name_ch ='0'
#endif
end subroutine xmpi_name
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_iprobe
!! NAME
!! xmpi_iprobe
!!
!! FUNCTION
!! Hides MPI_IPROBE from MPI library.
!! Nonblocking test for a message.
!!
!! INPUTS
!! source= source processes
!! tag= tag value
!! mpicomm= communicator
!!
!! OUTPUT
!! flag= True if a message with the specified source, tag, and communicator is available
!! mpierr= status error
!!
!! PARENTS
!! m_paw_an,m_paw_ij,m_pawfgrtab,m_pawrhoij
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_iprobe(source,tag,mpicomm,flag,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_iprobe'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: mpicomm,source,tag
integer,intent(out) :: mpierr
logical,intent(out) :: flag
!Local variables-------------------
#ifdef HAVE_MPI
integer :: ier,status(MPI_STATUS_SIZE)
#endif
! *************************************************************************
mpierr = 0
#ifdef HAVE_MPI
call MPI_IPROBE(source,tag,mpicomm,flag,status,ier)
mpierr=ier
#endif
end subroutine xmpi_iprobe
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_wait
!! NAME
!! xmpi_wait
!!
!! FUNCTION
!! Hides MPI_WAIT from MPI library.
!! Waits for an MPI request to complete.
!!
!! INPUTS
!! request= MPI request handle to wait for
!!
!! OUTPUT
!! mpierr= status error
!!
!! PARENTS
!! dfpt_scfcv,m_fftw3,m_paw_an,m_paw_ij,m_pawfgrtab,m_pawrhoij,m_sg2002
!! mover,scfcv
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_wait(request,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_wait'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(out) :: mpierr
integer,intent(inout) :: request
!Local variables-------------------
#ifdef HAVE_MPI
integer :: ier,status(MPI_STATUS_SIZE)
#endif
! *************************************************************************
mpierr = 0
#ifdef HAVE_MPI
call MPI_WAIT(request,status,ier)
mpierr=ier
#endif
end subroutine xmpi_wait
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_waitall
!! NAME
!! xmpi_waitall
!!
!! FUNCTION
!! Hides MPI_WAITALL from MPI library.
!! Waits for all given MPI Requests to complete.
!!
!! INPUTS
!! array_of_requests= array of request handles
!!
!! OUTPUT
!! mpierr= status error
!!
!! PARENTS
!! m_paw_an,m_paw_ij,m_pawfgrtab,m_pawrhoij
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_waitall(array_of_requests,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_waitall'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: array_of_requests(:)
integer,intent(out) :: mpierr
!Local variables-------------------
#ifdef HAVE_MPI
integer :: ier,status(MPI_STATUS_SIZE,size(array_of_requests))
#endif
! *************************************************************************
mpierr = 0
#ifdef HAVE_MPI
call MPI_WAITALL(size(array_of_requests),array_of_requests,status,ier)
mpierr=ier
#endif
end subroutine xmpi_waitall
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_request_free
!! NAME
!! xmpi_request_free
!!
!! FUNCTION
!! Hides MPI_REQUEST_FREE from MPI library.
!! Frees an array of communication request objects.
!!
!! INPUTS
!! requests(:)= communication request array (array of handles)
!!
!! OUTPUT
!! mpierr= status error
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_request_free(requests,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_request_free'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: requests(:)
integer,intent(out) :: mpierr
!Local variables-------------------
#ifdef HAVE_MPI
integer :: ier,ii
#endif
! *************************************************************************
mpierr = 0
#ifdef HAVE_MPI
do ii=1,size(requests)
call MPI_REQUEST_FREE(requests(ii),ier)
end do
mpierr=ier
#endif
end subroutine xmpi_request_free
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_error_string
!! NAME
!! xmpi_error_string
!!
!! FUNCTION
!! Hides MPI_ERROR_STRING from MPI library.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_error_string(mpierr,err_string,ilen,ierror)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_error_string'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: mpierr
integer,intent(out) :: ilen,ierror
character(len=*),intent(out) :: err_string
! *************************************************************************
ilen=0
#ifdef HAVE_MPI
call MPI_Error_string(mpierr,err_string,ilen,ierror)
#else
ierror=1
err_string="Sorry, no MPI_Error_string routine is available to interpret the error message"
#endif
end subroutine xmpi_error_string
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_comm_set_errhandler
!! NAME
!! xmpi_set_errhandler
!!
!! FUNCTION
!! Hides MPI_COMM_SET_ERRHANDLER from MPI library.
!!
!! INPUTS
!! new_err_handler= new error handler
!!
!! OUTPUT
!! ierror=error code
!! old_err_handler= old error handler
!!
!! SIZE EFFECTS
!! comm= communicator (should be intent(in) but is intent(inout) in some
!! OMPI implementation ; known as a bug)
!!
!! PARENTS
!!
!! SOURCE
subroutine xmpi_comm_set_errhandler(comm,new_err_handler,old_err_handler,ierror)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_comm_set_errhandler'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: new_err_handler
integer,intent(in) :: comm
integer,intent(out) :: ierror,old_err_handler
!Local variables-------------------------
integer :: mpierr1,mpierr2,my_comm
! *************************************************************************
ierror=0
my_comm = comm !should be intent(in) but is intent(inout) in some OMPI implementation ; known as a bug)
#if defined HAVE_MPI
mpierr1=MPI_SUCCESS; mpierr2=MPI_SUCCESS
#if defined HAVE_MPI1
call MPI_Errhandler_get(my_comm,old_err_handler,mpierr1)
call MPI_Errhandler_set(my_comm,new_err_handler,mpierr2)
#endif
#if defined HAVE_MPI2
call MPI_comm_get_Errhandler(my_comm,old_err_handler,mpierr1)
call MPI_comm_set_Errhandler(my_comm,new_err_handler,mpierr2)
#endif
ierror=MPI_SUCCESS
if (mpierr1/=MPI_SUCCESS) then
ierror=mpierr1
else if (mpierr2/=MPI_SUCCESS) then
ierror=mpierr2
end if
#endif
end subroutine xmpi_comm_set_errhandler
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_split_work_i4b
!! NAME
!! split_work_i4b
!!
!! FUNCTION
!! Splits the number of tasks, ntasks, among nprocs processors. Used for the MPI parallelization of simple loops.
!!
!! INPUTS
!! ntasks=number of tasks
!! comm=MPI communicator.
!!
!! OUTPUT
!! my_start,my_stop= indices defining the initial and final task for this processor
!! warn_msg=String containing a possible warning message if the distribution is not optima.
!! ierr=Error status
!! +1 if ntasks is not divisible by nprocs.
!! +2 if ntasks>nprocs.
!!
!! NOTES
!! If nprocs>ntasks then :
!! my_start=ntasks+1
!! my_stop=ntask
!!
!! In this particular case, loops of the form
!!
!! do ii=my_start,my_stop
!! ...
!! end do
!!
!! are not executed. Moreover allocation such as foo(my_start:my_stop) will generate a zero-sized array.
!!
!! PARENTS
!!
!! SOURCE
subroutine xmpi_split_work_i4b(ntasks,comm,my_start,my_stop,warn_msg,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_split_work_i4b'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: ntasks,comm
integer,intent(out) :: my_start,my_stop,ierr
character(len=500) :: warn_msg
!Local variables-------------------------------
integer :: res,nprocs,my_rank,block_p1,block
! *************************************************************************
nprocs = xmpi_comm_size(comm)
my_rank = xmpi_comm_rank(comm)
block = ntasks/nprocs
res = MOD(ntasks,nprocs)
block_p1= block+1
warn_msg = ""; ierr=0
if (res/=0) then
write(warn_msg,'(4a,i0,a,i0)')ch10,&
& 'xmpi_split_work: ',ch10,&
& 'The number of tasks= ',ntasks,' is not divisible by nprocs= ',nprocs
ierr=1
end if
if (block==0) then
write(warn_msg,'(4a,i0,a,i0,2a)')ch10,&
& 'xmpi_split_work: ',ch10,&
& 'The number of processors= ',nprocs,' is larger than number of tasks= ',ntasks,ch10,&
& 'This is a waste '
ierr=2
end if
if (my_rankntasks then :
!! istart(rank+1)=ntasks+1
!! istop(rank+1)=ntask
!!
!! In this particular case, loops of the form
!!
!! do ii=istart(rank),istop(rank)
!! ...
!! end do
!!
!! are not executed. Moreover allocation such as foo(istart(rank):istop(rank))
!! will generate a zero-sized array
!!
!! INPUTS
!! ntasks= number of tasks
!! nprocs=Number of processors.
!!
!! OUTPUT
!! istart(nprocs),istop(nprocs)= indices defining the initial and final task for each processor
!! ierr=Error status.
!! warn_msg=String containing the warning message.
!! +1 if ntasks is not divisible by nprocs.
!! +2 if ntasks>nprocs.
!!
!! PARENTS
!! exc_build_block,m_screening,setup_screening
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_split_work2_i4b(ntasks,nprocs,istart,istop,warn_msg,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_split_work2_i4b'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: ntasks,nprocs
integer,intent(out) :: ierr
integer,intent(inout) :: istart(nprocs),istop(nprocs)
character(len=500),intent(out) :: warn_msg
!Local variables-------------------------------
integer :: res,irank,block,block_tmp
! *************************************************************************
block_tmp = ntasks/nprocs
res = MOD(ntasks,nprocs)
block = block_tmp+1
warn_msg = ""; ierr=0
if (res/=0) then
write(warn_msg,'(a,i0,a,i0,2a)')&
& 'The number of tasks = ',ntasks,' is not divisible by nprocs = ',nprocs,ch10,&
& 'parallelism is not efficient '
ierr=+1
end if
if (block_tmp==0) then
write(warn_msg,'(a,i0,a,i0,2a)')&
& 'The number of processors = ',nprocs,' is larger than number of tasks =',ntasks,ch10,&
& 'This is a waste '
ierr=+2
end if
do irank=0,nprocs-1
if (iranknprocs.
!!
!! PARENTS
!! exc_build_block,m_shirley
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
subroutine xmpi_split_work2_i8b(ntasks,nprocs,istart,istop,warn_msg,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_split_work2_i8b'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: nprocs
integer(i8b),intent(in) :: ntasks
integer,intent(out) :: ierr
integer(i8b),intent(inout) :: istart(nprocs),istop(nprocs)
character(len=500),intent(out) :: warn_msg
!Local variables-------------------------------
integer(i8b) :: res,irank,block,block_tmp
! *************************************************************************
block_tmp = ntasks/nprocs
res = MOD(ntasks,INT(nprocs,KIND=i8b))
block = block_tmp+1
warn_msg = ""; ierr=0
if (res/=0) then
write(warn_msg,'(a,i0,a,i0,2a)')&
& 'The number of tasks = ',ntasks,' is not divisible by nprocs = ',nprocs,ch10,&
& 'parallelism is not efficient '
ierr=+1
end if
!
if (block_tmp==0) then
write(warn_msg,'(a,i0,a,i0,2a)')&
& ' The number of processors = ',nprocs,' is larger than number of tasks =',ntasks,ch10,&
& ' This is a waste '
ierr=+2
end if
do irank=0,nprocs-1
if (irank ntasks
do ii=1,ntasks
list(ii) = ii-1
end do
else
ii=1
do irank=nprocs-1,0,-1 ! If remainder/=0, master will get less tasks.
jj = ii+ntpblock-1
if (remainder>0) then
jj=jj+1
remainder = remainder-1
end if
list(ii:jj)=irank
ii=jj+1
end do
end if
task_distrib = RESHAPE(list,(/n1,n2,n3,n4/))
if (ANY(task_distrib==-999)) then
call xmpi_abort(msg="task_distrib == -999")
end if
ABI_DEALLOCATE(list)
end subroutine xmpi_distab_4D
!!***
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpi_distrib_with_replicas
!! NAME
!! xmpi_distrib_with_replicas
!!
!! FUNCTION
!! This function distributes the i-th task among `nprocs` inside a MPI communicator.
!! If nprocs > ntasks, multiple MPI ranks will be assigned to a given task.
!!
!! INPUTS
!! itask=Index of the task (must be <= ntasks)
!! ntasks= number of tasks
!! rank=MPI Rank of this processor
!! nprocs=Number of processors in the MPI communicator.
!!
!! OUTPUT
!! True if this node will treat itask (replicas are possible if nprocs > ntasks)
!!
!! PARENTS
!!
!! SOURCE
pure function xmpi_distrib_with_replicas(itask,ntasks,rank,nprocs) result(bool)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_distrib_with_replicas'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: itask,rank,nprocs,ntasks
logical :: bool
!Local variables-------------------------------
!scalars
integer :: ii,mnp_pool,rk_base
! *************************************************************************
! If the number of processors is less than ntasks, we have max one task per processor,
! else we replicate the tasks inside a pool of max size mnp_pool
if (nprocs <= ntasks) then
bool = (MODULO(itask-1, nprocs)==rank)
else
mnp_pool = (nprocs / ntasks)
!write(std_out,*)"Will duplicate itasks"
!write(std_out,*)"mnp_pool",mnp_pool,"nprocs, ntasks",nprocs,ntasks
rk_base = MODULO(itask-1, nprocs)
bool = .False.
do ii=1,mnp_pool+1
if (rank == rk_base + (ii-1) * ntasks) then
bool = .True.; exit
end if
end do
end if
end function xmpi_distrib_with_replicas
!!***
!----------------------------------------------------------------------
! Include files providing wrappers for some of the most commonly used MPI primitives.
#include "xmpi_allgather.finc"
#include "xmpi_allgatherv.finc"
#include "xmpi_alltoall.finc"
#include "xmpi_ialltoall.finc"
#include "xmpi_alltoallv.finc"
#include "xmpi_ialltoallv.finc"
#include "xmpi_bcast.finc"
#include "xmpi_exch.finc"
#include "xmpi_gather.finc"
#include "xmpi_gatherv.finc"
#include "xmpi_max.finc"
#include "xmpi_min.finc"
#include "xmpi_recv.finc"
#include "xmpi_irecv.finc"
#include "xmpi_scatterv.finc"
#include "xmpi_send.finc"
#include "xmpi_isend.finc"
#include "xmpi_sum_master.finc"
#include "xmpi_sum.finc"
#include "xmpi_isum.finc"
#include "xmpi_land_lor.finc"
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_type_struct
!! NAME
!! xmpio_type_struct
!!
!! FUNCTION
!! Some highly non-standard MPI implementations support MPI-IO without
!! implementing the full set of MPI-2 extensions.
!! This wrapper will call the obsolete MPI_TYPE_STRUCT if MPI_TYPE_CREATE_STRUCT
!! is not supported. Note that MPI_TYPE_STRUCT requires the displacement arrays
!! to be an array of default integers whereas the argument block_displ is an array of kind XMPI_ADDRESS_KIND.
!! The routine will abort if the displacement cannot be represented with a default integer.
!!
!! INPUTS
!! ncount= number of blocks (integer) --- also number of entries in arrays array_of_types, array_of_displacements and array_of_blocklengths
!! array_of_blocklength(ncount)=number of elements in each block (array of integer)
!! array_of_displacements(ncount)=byte displacement of each block (array of integer)
!! array_of_types(ncount)=type of elements in each block (array of handles to datatype objects)
!!
!! OUTPUT
!! new_type=new datatype (handle)
!! mpierr=MPI status error
!!
!! PARENTS
!! m_slk,m_wffile,m_wfk,m_xmpi
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_type_struct(ncount,block_length,block_displ,block_type,new_type,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_type_struct'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: ncount
integer,intent(out) :: new_type,mpierr
!arrays
integer,intent(in) :: block_length(ncount),block_type(ncount)
integer(XMPI_ADDRESS_KIND),intent(in) :: block_displ(ncount)
!Local variables-------------------
#ifndef HAVE_MPI_TYPE_CREATE_STRUCT
integer,allocatable :: tmp_displ(:)
#endif
!************************************************************************
#ifdef HAVE_MPI_TYPE_CREATE_STRUCT
call MPI_TYPE_CREATE_STRUCT(ncount,block_length,block_displ,block_type,new_type,mpierr)
#else
ABI_MALLOC(tmp_displ,(ncount))
tmp_displ = block_displ
if (ANY(block_displ > HUGE(tmp_displ(1)) ))then
call xmpi_abort(msg=" byte displacement cannot be represented with a default integer")
end if
call MPI_TYPE_STRUCT(ncount,block_length,block_displ,block_type,new_type,mpierr)
ABI_FREE(tmp_displ)
#endif
end subroutine xmpio_type_struct
!!***
#endif
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpio_get_info_frm
!! NAME
!! xmpio_marker_info
!!
!! FUNCTION
!! Return the byte size of the Fortran record and its corresponding MPI_type (compiler-dependent).
!! These two values are needed to access sequential binary Fortran files with MPI/IO routines where
!! C-streams are used.
!!
!! INPUTS
!! comm=MPI communicator. Only master will find the values for the record marker. The results
!! are then broadcast to all the other nodes in comm.
!!
!! OUTPUT
!! bsize_frm=Byte size of the Fortran record marker.
!! mpi_type_frm=MPI type of the marker.
!!
!! PARENTS
!!
!! SOURCE
subroutine xmpio_get_info_frm(bsize_frm,mpi_type_frm,comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_get_info_frm'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: comm
integer,intent(out) :: mpi_type_frm,bsize_frm
!Local variables-------------------------------
integer :: my_rank
#ifdef HAVE_MPI_IO
!scalars
integer,parameter :: master=0
integer :: spt,ept,ii
integer :: f90_unt,ierr,iimax,mpio_fh,bsize_int,mpierr
integer(XMPI_OFFSET_KIND) :: offset,rml
character(len=fnlen) :: fname
character(len=500) :: errmsg
logical :: file_exists
!arrays
integer :: xvals(2),ivals(100),read_5ivals(5),ref_5ivals(5)
integer :: rm_lengths(4)=(/4,8,2,16/)
integer :: statux(MPI_STATUS_SIZE)
real(dp) :: xrand(fnlen)
#endif
!************************************************************************
bsize_frm=0; mpi_type_frm=0
my_rank = xmpi_comm_rank(comm) !; RETURN
#ifdef HAVE_MPI_IO
if ( my_rank == master ) then
! Fortran scratch files cannot have a name so have to generate a random one.
! cannot use pick_aname since it is higher level.
fname = "__MPI_IO_FRM__"
spt=LEN(trim(fname))+1; ept=spt
inquire(file=trim(fname),exist=file_exists)
do while (file_exists)
call RANDOM_NUMBER(xrand(spt:ept))
xrand(spt:ept) = 64+xrand(spt:ept)*26
do ii=spt,ept
fname(ii:ii) = ACHAR(NINT(xrand(ii)))
end do
ept = MIN(ept+1,fnlen)
inquire(file=trim(fname),exist=file_exists)
end do
!
! Write five integers on the binary file open in Fortran mode, then try
! to reread the values with MPI-IO using different offsets for the record marker.
!
f90_unt = xmpi_get_unit()
if (f90_unt == -1) call xmpi_abort(msg="Cannot find free unit!!")
! MT dec 2013: suppress the new attribute: often cause unwanted errors
! and theoretically useless because of the previous inquire
open(unit=f90_unt,file=trim(fname),form="unformatted",err=10, iomsg=errmsg)
ref_5ivals = (/(ii, ii=5,9)/)
ivals = HUGE(1); ivals(5:9)=ref_5ivals
write(f90_unt, err=10, iomsg=errmsg) ivals
close(f90_unt, err=10, iomsg=errmsg)
call MPI_FILE_OPEN(xmpi_comm_self, trim(fname), MPI_MODE_RDONLY, MPI_INFO_NULL, mpio_fh,mpierr)
iimax=3 ! Define number of INTEGER types to be tested
#ifdef HAVE_FC_INT_QUAD
iimax=4
#endif
!
! Try to read ivals(5:9) from file.
ii=0; bsize_frm=-1
call MPI_TYPE_SIZE(MPI_INTEGER,bsize_int,mpierr)
do while (bsize_frm<=0 .and. ii for reading by current proc.
!! xmpio_collective ==> for collective reading.
!! offset=MPI/IO file pointer
!! [advance]=By default the routine will move the file pointer to the next record.
!! advance=.FALSE. can be used so that the next read will continue picking information
!! off of the currect record.
!!
!! OUTPUT
!! fmarker=Content of the Fortran record marker.
!! mpierr= MPI error code
!!
!! SIDE EFFECTS
!! offset=
!! input: file pointer used to access the Fortran marker.
!! output: new offset updated after the reading, depending on advance.
!!
!! PARENTS
!! m_bse_io,m_exc_diago,m_exc_itdiago,m_hdr,m_io_screening,m_xmpi
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_read_frm(fh,offset,sc_mode,fmarker,mpierr,advance)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_read_frm'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: fh,sc_mode
integer(XMPI_OFFSET_KIND),intent(inout) :: offset
integer(XMPI_OFFSET_KIND),intent(out) :: fmarker
integer,intent(out) :: mpierr
logical,optional,intent(in) :: advance
!Local variables-------------------------------
!scalars
integer :: bsize_frm,mpi_type_frm,myfh
integer(kind=int16) :: delim_record2
integer(kind=int32) :: delim_record4
integer(kind=int64) :: delim_record8
#if defined HAVE_FC_INT_QUAD
integer*16 :: delim_record16
#endif
character(len=500) :: msg
!arrays
integer :: statux(MPI_STATUS_SIZE)
!************************************************************************
!Workaround for XLF.
myfh = fh
bsize_frm = xmpio_bsize_frm ! Byte size of the Fortran record marker.
mpi_type_frm = xmpio_mpi_type_frm ! MPI type of the record marker.
SELECT CASE (sc_mode)
CASE (xmpio_single)
if (bsize_frm==4) then
call MPI_FILE_READ_AT(myfh,offset,delim_record4,1,mpi_type_frm,statux,mpierr)
fmarker = delim_record4
else if (bsize_frm==8) then
call MPI_FILE_READ_AT(myfh,offset,delim_record8,1,mpi_type_frm,statux,mpierr)
fmarker = delim_record8
#if defined HAVE_FC_INT_QUAD
else if (bsize_frm==16) then
call MPI_FILE_READ_AT(myfh,offset,delim_record16,1,mpi_type_frm,statux,mpierr)
fmarker = delim_record16
#endif
else if (bsize_frm==2) then
call MPI_FILE_READ_AT(myfh,offset,delim_record2 ,1,mpi_type_frm,statux,mpierr)
fmarker = delim_record2
else
call xmpi_abort(msg='Wrong record marker length!')
end if
CASE (xmpio_collective)
if (bsize_frm==4) then
call MPI_FILE_READ_AT_ALL(myfh,offset,delim_record4 ,1,mpi_type_frm,statux,mpierr)
fmarker = delim_record4
else if (bsize_frm==8) then
call MPI_FILE_READ_AT_ALL(myfh,offset,delim_record8 ,1,mpi_type_frm,statux,mpierr)
fmarker = delim_record8
#if defined HAVE_FC_INT_QUAD
else if (bsize_frm==16) then
call MPI_FILE_READ_AT_ALL(myfh,offset,delim_record16,1,mpi_type_frm,statux,mpierr)
fmarker = delim_record16
#endif
else if (bsize_frm==2) then
call MPI_FILE_READ_AT_ALL(myfh,offset,delim_record2 ,1,mpi_type_frm,statux,mpierr)
fmarker = delim_record2
else
call xmpi_abort(msg='Wrong record marker length!')
end if
CASE DEFAULT
write(msg,"(a,i0)")" Wrong value for sc_mode: ",sc_mode
call xmpi_abort(msg=msg)
END SELECT
if (PRESENT(advance)) then
if (advance) then
offset = offset + fmarker + 2*bsize_frm ! Move the file pointer to the next record.
else
offset = offset + bsize_frm ! Move the pointer after the marker.
end if
else
offset = offset + fmarker + 2*bsize_frm
end if
end subroutine xmpio_read_frm
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_wffile/xmpio_write_frm
!! NAME
!! xmpio_write_frm
!!
!! FUNCTION
!! Write a single record marker in a FORTRAN file at a given offset using MPI-IO.
!! The file pointer is modified according to the value of advance.
!!
!! INPUTS
!! fh=MPI-IO file handler.
!! sc_mode=
!! xmpio_single ==> for reading by current proc.
!! xmpio_collective ==> for collective reading.
!! fmarker=The content of the Fortran marker i.e. the size of the record in bytes.
!! [advance]=By default the routine will move the file pointer to the next record.
!! advance=.FALSE. can be used so that the next write will continue writing data
!! on the currect record.
!!
!! OUTPUT
!! mpierr= error code
!!
!! SIDE EFFECTS
!! offset=
!! input: offset of the Fortran marker.
!! output: new offset updated after the writing, depending on advance.
!!
!! PARENTS
!! m_ioarr
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_write_frm(fh,offset,sc_mode,fmarker,mpierr,advance)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_write_frm'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: fh,sc_mode
integer(XMPI_OFFSET_KIND),intent(in) :: fmarker
integer(XMPI_OFFSET_KIND),intent(inout) :: offset
integer,intent(out) :: mpierr
logical,optional,intent(in) :: advance
!Local variables-------------------------------
!scalars
integer :: myfh,bsize_frm,mpi_type_frm
integer(XMPI_OFFSET_KIND) :: last
integer(kind=int16) :: delim_record2
integer(kind=int32) :: delim_record4
integer(kind=int64) :: delim_record8
#if defined HAVE_FC_INT_QUAD
integer*16 :: delim_record16
#endif
character(len=500) :: msg
!arrays
integer :: statux(MPI_STATUS_SIZE)
!************************************************************************
! Workaround for XLF
myfh = fh
bsize_frm = xmpio_bsize_frm ! Byte size of the Fortran record marker.
mpi_type_frm = xmpio_mpi_type_frm ! MPI type of the record marker.
last = offset + bsize_frm + fmarker ! position of the end marker
SELECT CASE (sc_mode)
CASE (xmpio_single)
if (bsize_frm==4) then
delim_record4 = fmarker
call MPI_FILE_WRITE_AT(myfh,offset,delim_record4 ,1,mpi_type_frm,statux,mpierr)
call MPI_FILE_WRITE_AT(myfh,last,delim_record4 ,1,mpi_type_frm,statux,mpierr)
else if (bsize_frm==8) then
delim_record8 = fmarker
call MPI_FILE_WRITE_AT(myfh,offset,delim_record8 ,1,mpi_type_frm,statux,mpierr)
call MPI_FILE_WRITE_AT(myfh,last,delim_record8 ,1,mpi_type_frm,statux,mpierr)
#if defined HAVE_FC_INT_QUAD
else if (bsize_frm==16) then
delim_record16 = fmarker
call MPI_FILE_WRITE_AT(myfh,offset,delim_record16,1,mpi_type_frm,statux,mpierr)
call MPI_FILE_WRITE_AT(myfh,last,delim_record16 ,1,mpi_type_frm,statux,mpierr)
#endif
else if (bsize_frm==2) then
delim_record2 = fmarker
call MPI_FILE_WRITE_AT(myfh,offset,delim_record2, 1,mpi_type_frm,statux,mpierr)
call MPI_FILE_WRITE_AT(myfh,last,delim_record2 ,1,mpi_type_frm,statux,mpierr)
else
call xmpi_abort(msg='Wrong record marker length!')
end if
CASE (xmpio_collective)
if (bsize_frm==4) then
delim_record4 = fmarker
call MPI_FILE_WRITE_AT_ALL(myfh,offset,delim_record4 ,1,mpi_type_frm,statux,mpierr)
call MPI_FILE_WRITE_AT_ALL(myfh,last,delim_record4 ,1,mpi_type_frm,statux,mpierr)
else if (bsize_frm==8) then
delim_record8 = fmarker
call MPI_FILE_WRITE_AT_ALL(myfh,offset,delim_record8 ,1,mpi_type_frm,statux,mpierr)
call MPI_FILE_WRITE_AT_ALL(myfh,last,delim_record8 ,1,mpi_type_frm,statux,mpierr)
#if defined HAVE_FC_INT_QUAD
else if (bsize_frm==16) then
delim_record16 = fmarker
call MPI_FILE_WRITE_AT_ALL(myfh,offset,delim_record16,1,mpi_type_frm,statux,mpierr)
call MPI_FILE_WRITE_AT_ALL(myfh,last,delim_record16 ,1,mpi_type_frm,statux,mpierr)
#endif
else if (bsize_frm==2) then
delim_record2 = fmarker
call MPI_FILE_WRITE_AT_ALL(myfh,offset,delim_record2 ,1,mpi_type_frm,statux,mpierr)
call MPI_FILE_WRITE_AT_ALL(myfh,last,delim_record2 ,1,mpi_type_frm,statux,mpierr)
else
call xmpi_abort(msg='Wrong record marker length!')
end if
CASE DEFAULT
write(msg,"(a,i0)")" Wrong value for sc_mode: ",sc_mode
call xmpi_abort(msg=msg)
END SELECT
if (PRESENT(advance)) then
if (advance) then
offset = offset + fmarker + 2*bsize_frm ! Move the file pointer to the next record.
else
offset = offset + bsize_frm ! Move the pointer after the marker.
end if
else
offset = offset + fmarker + 2*bsize_frm
end if
end subroutine xmpio_write_frm
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_create_fstripes
!! NAME
!! xmpio_create_fstripes
!!
!! FUNCTION
!! Return a MPI type that can be used to (read|write) a set of interleaved Fortran records.
!!
!! type(1), type(1), ... ! size(1) elements
!! type(2), type(2), ... ! size(2) elements
!! type(1), type(1), ... ! size(1) elements
!! ....
!!
!! INPUTS
!! ncount = Number of records with elements of type types(1) to (read|write)
!! sizes(1:2) = Number of elements of each type in the two sets of record
!! type(1:2) = MPI Type of the elements in the first and in the second record.
!!
!! OUTPUT
!! my_offpad=Offset to be added to the file pointer giving the position of the first Fortran record
!! marker individuating the beginning of the matrix. (lets call it "base").
!! Each node should (read|write) using my_offset = base + my_offpad.
!! my_offpad is used so that one can safely change the way the fileview is generated (for example
!! to make it more efficient) without having to change the client code.
!! new_type=New MPI type.
!! mpierr= MPI error code
!!
!! PARENTS
!! m_wfk
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_create_fstripes(ncount,sizes,types,new_type,my_offpad,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_create_fstripes'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: ncount
integer(XMPI_OFFSET_KIND),intent(out) :: my_offpad
integer,intent(out) :: new_type,mpierr
!arrays
integer,intent(in) :: types(2),sizes(2)
!Local variables-------------------------------
!scalars
integer :: type_x,type_y,bsize_frm,bsize_x,bsize_y,nx,ny,column_type
integer(MPI_ADDRESS_KIND) :: stride
!************************************************************************
! Byte size of the Fortran record marker.
bsize_frm = xmpio_bsize_frm
! Number of elements in the two stripes.
nx = sizes(1)
ny = sizes(2)
type_x = types(1)
type_y = types(2)
! Byte size of type_x and type_y
call MPI_TYPE_SIZE(type_x,bsize_x,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_TYPE_SIZE(type_y,bsize_y,mpierr)
ABI_HANDLE_MPIERR(mpierr)
! The view starts at the first element of the first stripe.
my_offpad = xmpio_bsize_frm
call MPI_Type_contiguous(nx,type_x,column_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
! Byte size of the Fortran record + the two markers.
stride = nx*bsize_x + 2*bsize_frm + ny*bsize_y + 2*bsize_frm
! ncount colum_type separated by stride bytes
call MPI_Type_create_hvector(ncount,1,stride,column_type,new_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_TYPE_COMMIT(new_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_TYPE_FREE(column_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
end subroutine xmpio_create_fstripes
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_create_fsubarray_2D
!! NAME
!! xmpio_create_fsubarray_2D
!!
!! FUNCTION
!! Return a MPI type that can be used to (read|write) a 2D matrix of elements of type old_type stored in a Fortran file.
!!
!! INPUTS
!! sizes(2)=number of elements of type old_type in each dimension of the full array (array of positive integers)
!! subsizes(2)=number of elements of type old_type in each dimension of the subarray (array of positive integers)
!! array_of_starts(2)=starting coordinates of the subarray in each dimension (array of nonnegative integers >=1, <=sizes)
!! old_type=Old MPI type.
!!
!! OUTPUT
!! my_offpad=Offset to be added to the file pointer giving the position of the first Fortran record
!! marker individuating the beginning of the matrix. (lets call it "base").
!! Each node should (read|write) using my_offset = base + my_offpad.
!! my_offpad is used so that one can safely change the way the fileview is generated (for example
!! to make it more efficient) without having to change the client code.
!! new_type=New MPI type.
!! mpierr= MPI error code
!!
!! PARENTS
!! exc_build_block,m_exc_itdiago,m_mpiotk,m_wfk
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_create_fsubarray_2D(sizes,subsizes,array_of_starts,old_type,new_type,my_offpad,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_create_fsubarray_2D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: old_type
integer(XMPI_OFFSET_KIND),intent(out) :: my_offpad
integer,intent(out) :: mpierr,new_type
!arrays
integer,intent(in) :: sizes(2),subsizes(2),array_of_starts(2)
!Local variables-------------------------------
!scalars
integer :: bsize_frm,bsize_old,nx,ny
integer :: column_type,ldx
integer(XMPI_OFFSET_KIND) :: st_x,st_y
integer(MPI_ADDRESS_KIND) :: stride_x
!character(len=500) :: msg
!************************************************************************
! Byte size of the Fortran record marker.
bsize_frm = xmpio_bsize_frm
! Byte size of old_type.
call MPI_TYPE_SIZE(old_type,bsize_old,mpierr)
ABI_HANDLE_MPIERR(mpierr)
!
! Number of columns and rows of the submatrix.
nx = subsizes(1)
ny = subsizes(2)
ldx = sizes(1)
st_x = array_of_starts(1)
st_y = array_of_starts(2)
! The view starts at the first element of the submatrix.
my_offpad = (st_x-1)*bsize_old + (st_y-1)*(ldx*bsize_old+2*xmpio_bsize_frm) + xmpio_bsize_frm
! Byte size of the Fortran record + the two markers.
stride_x = ldx*bsize_old + 2*bsize_frm
call MPI_Type_contiguous(nx,old_type,column_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_Type_create_hvector(ny,1,stride_x,column_type,new_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_TYPE_COMMIT(new_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_TYPE_FREE(column_type, mpierr)
ABI_HANDLE_MPIERR(mpierr)
end subroutine xmpio_create_fsubarray_2D
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_create_fsubarray_3D
!! NAME
!! xmpio_create_fsubarray_3D
!!
!! FUNCTION
!! Return a MPI type that can be used to (read|write) a 3D matrix of elements of type old_type stored in a Fortran file.
!!
!! INPUTS
!! sizes(3)=number of elements of type old_type in each dimension of the full array (array of positive integers)
!! subsizes(3)=number of elements of type old_type in each dimension of the subarray (array of positive integers)
!! array_of_starts(3)=starting coordinates of the subarray in each dimension (array of nonnegative integers >=1, <=sizes)
!! old_type=Old MPI type.
!!
!! OUTPUT
!! my_offpad=Offset to be added to the file pointer giving the position of the first Fortran record
!! marker individuating the beginning of the matrix. (lets call it "base").
!! Each node should (read|write) using my_offset = base + my_offpad.
!! my_offpad is used so that one can safely change the way the fileview is generated (for example
!! to make it more efficient) without having to change the client code.
!! new_type=New MPI type.
!! mpierr= MPI error code
!!
!! PARENTS
!! m_mpiotk
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_create_fsubarray_3D(sizes,subsizes,array_of_starts,old_type,new_type,my_offpad,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_create_fsubarray_3D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: old_type
integer,intent(out) :: mpierr,new_type
integer(XMPI_OFFSET_KIND),intent(out) :: my_offpad
!arrays
integer,intent(in) :: sizes(3),subsizes(3),array_of_starts(3)
!Local variables-------------------------------
!scalars
integer :: bsize_frm,bsize_old,nx,ny,nz
integer :: column_type,plane_type,ldx,ldy,ldz
integer(XMPI_OFFSET_KIND) :: st_x,st_y,st_z
integer(MPI_ADDRESS_KIND) :: stride_x
!character(len=500) :: msg
!************************************************************************
bsize_frm = xmpio_bsize_frm ! Byte size of the Fortran record marker.
! Byte size of old_type.
call MPI_TYPE_SIZE(old_type,bsize_old,mpierr)
ABI_HANDLE_MPIERR(mpierr)
!
! Number of columns and rows of the submatrix.
nx = subsizes(1)
ny = subsizes(2)
nz = subsizes(3)
ldx = sizes(1)
ldy = sizes(2)
ldz = sizes(3)
st_x = array_of_starts(1)
st_y = array_of_starts(2)
st_z = array_of_starts(3)
! The view starts at the first element of the submatrix.
my_offpad = (st_x-1)*bsize_old + &
& (st_y-1)* (ldx*bsize_old+2*xmpio_bsize_frm) + &
& (st_z-1)*ldy*(ldx*bsize_old+2*xmpio_bsize_frm) + &
& xmpio_bsize_frm
! Byte size of the Fortran record + the two markers.
stride_x = ldx*bsize_old + 2*bsize_frm
call MPI_Type_contiguous(nx,old_type,column_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_Type_create_hvector(ny,1,stride_x,column_type,plane_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_Type_create_hvector(nz,1,ldy*stride_x,plane_type,new_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
! Commit the datatype
call MPI_TYPE_COMMIT(new_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
! Free memory
call MPI_TYPE_FREE(plane_type, mpierr)
ABI_HANDLE_MPIERR(mpierr)
end subroutine xmpio_create_fsubarray_3D
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_create_fsubarray_4D
!! NAME
!! xmpio_create_fsubarray_4D
!!
!! FUNCTION
!! Return a MPI type that can be used to (read|write) a 2D matrix of elements of type old_type stored in a Fortran file.
!!
!! INPUTS
!! sizes(4)=number of elements of type old_type in each dimension of the full array (array of positive integers)
!! subsizes(4)=number of elements of type old_type in each dimension of the subarray (array of positive integers)
!! array_of_starts(4)=starting coordinates of the subarray in each dimension (array of nonnegative integers >=1, <=sizes)
!! old_type=Old MPI type.
!!
!! OUTPUT
!! my_offpad=Offset to be added to the file pointer giving the position of the first Fortran record
!! marker individuating the beginning of the matrix. (lets call it "base").
!! Each node should (read|write) using my_offset = base + my_offpad.
!! my_offpad is used so that one can safely change the way the fileview is generated (for example
!! to make it more efficient) without having to change the client code.
!! new_type=New MPI type.
!! mpierr= MPI error code
!!
!! PARENTS
!! m_mpiotk
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_create_fsubarray_4D(sizes,subsizes,array_of_starts,old_type,new_type,my_offpad,mpierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_create_fsubarray_4D'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: old_type
integer,intent(out) :: mpierr,new_type
integer(XMPI_OFFSET_KIND),intent(out) :: my_offpad
!arrays
integer,intent(in) :: sizes(4),subsizes(4),array_of_starts(4)
!Local variables-------------------------------
!scalars
integer :: bsize_frm,bsize_old,nx,ny,nz,na
integer :: column_type,plane_type,ldx,ldy,ldz,lda,vol_type
integer(XMPI_OFFSET_KIND) :: st_x,st_y,st_z,st_a
integer(MPI_ADDRESS_KIND) :: stride_x
!************************************************************************
bsize_frm = xmpio_bsize_frm ! Byte size of the Fortran record marker.
! Byte size of old_type.
call MPI_TYPE_SIZE(old_type,bsize_old,mpierr)
ABI_HANDLE_MPIERR(mpierr)
!
! Number of columns and rows of the submatrix.
nx = subsizes(1)
ny = subsizes(2)
nz = subsizes(3)
na = subsizes(4)
ldx = sizes(1)
ldy = sizes(2)
ldz = sizes(3)
lda = sizes(4)
st_x = array_of_starts(1)
st_y = array_of_starts(2)
st_z = array_of_starts(3)
st_a = array_of_starts(4)
! The view starts at the first element of the submatrix.
my_offpad = (st_x-1)*bsize_old + &
& (st_y-1)* (ldx*bsize_old+2*xmpio_bsize_frm) + &
& (st_z-1)*ldy* (ldx*bsize_old+2*xmpio_bsize_frm) + &
& (st_a-1)*lda*ldy*(ldx*bsize_old+2*xmpio_bsize_frm) + &
& xmpio_bsize_frm
! Byte size of the Fortran record + the two markers.
stride_x = ldx*bsize_old + 2*bsize_frm
call MPI_Type_contiguous(nx,old_type,column_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_Type_create_hvector(ny,1,stride_x,column_type,plane_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_Type_create_hvector(nz,1,ldy*stride_x,plane_type,vol_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_Type_create_hvector(na,1,ldz*ldy*stride_x,vol_type,new_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
! Commit the datatype
call MPI_TYPE_COMMIT(new_type,mpierr)
ABI_HANDLE_MPIERR(mpierr)
! Free memory
call MPI_TYPE_FREE(column_type, mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_TYPE_FREE(plane_type, mpierr)
ABI_HANDLE_MPIERR(mpierr)
call MPI_TYPE_FREE(vol_type, mpierr)
ABI_HANDLE_MPIERR(mpierr)
end subroutine xmpio_create_fsubarray_4D
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_check_frmarkers
!! NAME
!! xmpio_check_frmarkers
!!
!! FUNCTION
!! Check a set of Fortran record markers starting at a given offset using MPI-IO.
!!
!! INPUTS
!! fh=MPI-IO file handler.
!! offset=MPI-IO file pointer
!! sc_mode=Option for individual or collective reading.
!! nfrec=Number of Fortran records to be checked.
!! bsize_frecord(nfrec)=Byte size of the Fortran records (markers are NOT included)
!! These values will be compared with the markers reported in the file.
!!
!! OUTPUT
!! ierr=A non-zero error code signals failure.
!!
!! PARENTS
!! m_bse_io,m_exc_itdiago,m_slk,m_wfk
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_check_frmarkers(fh,offset,sc_mode,nfrec,bsize_frecord,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_check_frmarkers'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: fh,nfrec,sc_mode
integer(XMPI_OFFSET_KIND),intent(in) :: offset
integer,intent(out) :: ierr
!arrays
integer(XMPI_OFFSET_KIND),intent(in) :: bsize_frecord(nfrec)
!Local variables-------------------------------
!scalars
integer :: nb,irec,frmarkers_type,jj,bsize_frm,mpi_type_frm,mpierr,myfh
integer(XMPI_OFFSET_KIND) :: displ
!arrays
integer(kind=int16),allocatable :: bufdelim2(:)
integer(kind=int32),allocatable :: bufdelim4(:)
integer(kind=int64),allocatable :: bufdelim8(:)
#ifdef HAVE_FC_INT_QUAD
integer*16,allocatable :: bufdelim16(:)
#endif
!integer :: statux(MPI_STATUS_SIZE)
integer,allocatable :: block_length(:),block_type(:)
integer(XMPI_ADDRESS_KIND),allocatable :: block_displ(:)
integer(XMPI_OFFSET_KIND),allocatable :: delim_record(:)
!************************************************************************
! Workaround for XLF
myfh = fh
ierr=0
bsize_frm = xmpio_bsize_frm ! Byte size of the Fortran record marker.
mpi_type_frm = xmpio_mpi_type_frm ! MPI type of the record marker.
!
! Define the view for the file.
nb=2*nfrec
ABI_MALLOC(block_length,(nb+2))
ABI_MALLOC(block_displ,(nb+2))
ABI_MALLOC(block_type,(nb+2))
block_length(1)=1
block_displ (1)=0
block_type (1)=MPI_LB
jj=2; displ=0
do irec=1,nfrec
block_type (jj:jj+1) =mpi_type_frm
block_length(jj:jj+1)=1
block_displ(jj ) = displ
block_displ(jj+1) = bsize_frm + displ + bsize_frecord(irec)
jj=jj+2
displ = displ + bsize_frecord(irec) + 2*bsize_frm ! Move to the beginning of the next column.
if (xmpio_max_address(displ)) ierr=-1 ! Check for wraparound.
end do
block_length(nb+2)=1
block_displ (nb+2)=displ
block_type (nb+2)=MPI_UB
call xmpio_type_struct(nb+2,block_length,block_displ,block_type,frmarkers_type,mpierr)
ABI_FREE(block_length)
ABI_FREE(block_displ)
ABI_FREE(block_type)
call MPI_TYPE_COMMIT(frmarkers_type,mpierr)
call MPI_FILE_SET_VIEW(myfh,offset,MPI_BYTE,frmarkers_type,"native",MPI_INFO_NULL,mpierr)
jj=1
ABI_MALLOC(delim_record,(nb))
do irec=1,nfrec
delim_record(jj:jj+1)=bsize_frecord(irec)
jj=jj+2
end do
! Read markers according to the MPI type of the Fortran marker.
SELECT CASE (bsize_frm)
CASE (4)
ABI_MALLOC(bufdelim4,(nb))
if (sc_mode==xmpio_single) then
call MPI_FILE_READ (myfh,bufdelim4,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else if (sc_mode==xmpio_collective) then
call MPI_FILE_READ_ALL(myfh,bufdelim4,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else
ierr=2
end if
if (ANY(bufdelim4/=delim_record)) ierr=1
!if (ierr==1) then
! do irec=1,2*nfrec
! write(std_out,*)"irec, bufdelim4, delim_record: ",irec,bufdelim4(irec),delim_record(irec)
! end do
!end if
ABI_FREE(bufdelim4)
CASE (8)
ABI_MALLOC(bufdelim8,(nb))
if (sc_mode==xmpio_single) then
call MPI_FILE_READ (myfh,bufdelim8,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else if (sc_mode==xmpio_collective) then
call MPI_FILE_READ_ALL(myfh,bufdelim8,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else
ierr=2
end if
if (ANY(bufdelim8/=delim_record)) ierr=1
ABI_FREE(bufdelim8)
#ifdef HAVE_FC_INT_QUAD
CASE (16)
ABI_MALLOC(bufdelim16,(nb))
if (sc_mode==xmpio_single) then
call MPI_FILE_READ (myfh,bufdelim16,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else if (sc_mode==xmpio_collective) then
call MPI_FILE_READ_ALL(myfh,bufdelim16,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else
ierr=2
end if
if (ANY(bufdelim16/=delim_record)) ierr=1
ABI_FREE(bufdelim16)
#endif
CASE (2)
ABI_MALLOC(bufdelim2,(nb))
if (sc_mode==xmpio_single) then
call MPI_FILE_READ (myfh,bufdelim2,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else if (sc_mode==xmpio_collective) then
call MPI_FILE_READ_ALL(myfh,bufdelim2,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else
ierr=2
end if
if (ANY(bufdelim2/=delim_record)) ierr=1
ABI_FREE(bufdelim2)
CASE DEFAULT
ierr=-2
END SELECT
! Free memory
call MPI_TYPE_FREE(frmarkers_type,mpierr)
ABI_FREE(delim_record)
end subroutine xmpio_check_frmarkers
!!***
#endif
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpio_read_int
!! NAME
!! xmpio_read_int
!!
!! FUNCTION
!! Read the content of a single record marker in a FORTRAN file at a given offset using MPI-IO.
!! the file pointer is modified according to the value of advance.
!! target: integer array
!!
!! INPUTS
!! fh=MPI-IO file handler.
!! offset=MPI-IO file pointer
!! sc_mode=
!! xmpio_single ==> for reading by current proc.
!! xmpio_collective ==> for collective reading.
!! ncount=Number of elements in the buffer
!! [advance]=By default the routine will move the file pointer to the next record.
!! advance=.FALSE. can be used so that the next read will continue picking information
!! off of the currect record.
!!
!! OUTPUT
!! buf(ncount)=array with the values read from file
!! fmarker=Content of the Fortran record marker.
!! mpierr= MPI error code
!!
!! SIDE EFFECTS
!! offset=
!! input: file pointer used to access the Fortran marker.
!! output: new offset updated after the reading, depending on advance.
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_read_int(fh,offset,sc_mode,ncount,buf,fmarker,mpierr,advance)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_read_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: fh,sc_mode,ncount
integer(XMPI_OFFSET_KIND),intent(inout) :: offset
integer(XMPI_OFFSET_KIND),intent(out) :: fmarker
integer,intent(out) :: mpierr
logical,optional,intent(in) :: advance
!arrays
integer,intent(out) :: buf(ncount)
!Local variables-------------------------------
!scalars
integer :: myfh,bsize_frm
integer(XMPI_OFFSET_KIND) :: my_offset
character(len=500) :: msg
!arrays
integer :: statux(MPI_STATUS_SIZE)
!************************************************************************
! Workaround for XLF
myfh = fh
my_offset = offset
bsize_frm = xmpio_bsize_frm ! Byte size of the Fortran record marker.
call xmpio_read_frm(myfh,my_offset,sc_mode,fmarker,mpierr,advance=.FALSE.)
SELECT CASE (sc_mode)
CASE (xmpio_single)
call MPI_FILE_READ_AT(myfh, my_offset, buf, ncount, MPI_INTEGER, statux, mpierr)
CASE (xmpio_collective)
call MPI_FILE_READ_AT_ALL(myfh, my_offset, buf, ncount, MPI_INTEGER, statux, mpierr)
CASE DEFAULT
write(msg,"(a,i0)")" Wrong value for sc_mode: ",sc_mode
call xmpi_abort(msg=msg)
END SELECT
if (PRESENT(advance)) then
if (advance) then
offset = offset + fmarker + 2*bsize_frm ! Move the file pointer to the next record.
else
offset = offset + bsize_frm ! Move the pointer after the marker.
end if
else
offset = offset + fmarker + 2*bsize_frm
end if
end subroutine xmpio_read_int
!!***
#endif
!----------------------------------------------------------------------
!!****f* m_xmpi/xmpio_read_dp
!! NAME
!! xmpio_read_dp
!!
!! FUNCTION
!! Read the content of a single record marker in a FORTRAN file at a given offset using MPI-IO.
!! the file pointer is modified according to the value of advance.
!! targer: double precision real array
!!
!! INPUTS
!! fh=MPI-IO file handler.
!! offset=MPI-IO file pointer
!! sc_mode=
!! xmpio_single ==> for reading by current proc.
!! xmpio_collective ==> for collective reading.
!! ncount=Number of elements in the buffer
!! [advance]=By default the routine will move the file pointer to the next record.
!! advance=.FALSE. can be used so that the next read will continue picking information
!! off of the currect record.
!!
!! OUTPUT
!! buf(ncount)=array with the values read from file
!! fmarker=Content of the Fortran record marker.
!! mpierr= MPI error code
!!
!! SIDE EFFECTS
!! offset=
!! input: file pointer used to access the Fortran marker.
!! output: new offset updated after the reading, depending on advance.
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_read_dp(fh,offset,sc_mode,ncount,buf,fmarker,mpierr,advance)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_read_dp'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: fh,sc_mode,ncount
integer(XMPI_OFFSET_KIND),intent(inout) :: offset
integer(XMPI_OFFSET_KIND),intent(out) :: fmarker
integer,intent(out) :: mpierr
logical,optional,intent(in) :: advance
!arrays
real(dp),intent(out) :: buf(ncount)
!Local variables-------------------------------
!scalars
integer :: bsize_frm,myfh
integer(XMPI_OFFSET_KIND) :: my_offset
character(len=500) :: msg
!arrays
integer :: statux(MPI_STATUS_SIZE)
!************************************************************************
! Workaround for XLF
myfh = fh
my_offset = offset
bsize_frm = xmpio_bsize_frm ! Byte size of the Fortran record marker.
call xmpio_read_frm(myfh,my_offset,sc_mode,fmarker,mpierr,advance=.FALSE.)
SELECT CASE (sc_mode)
CASE (xmpio_single)
call MPI_FILE_READ_AT(myfh, my_offset, buf, ncount, MPI_DOUBLE_PRECISION, statux, mpierr)
CASE (xmpio_collective)
call MPI_FILE_READ_AT_ALL(myfh, my_offset, buf, ncount, MPI_DOUBLE_PRECISION, statux, mpierr)
CASE DEFAULT
write(msg,"(a,i0)")" Wrong value for sc_mode: ",sc_mode
call xmpi_abort(msg=msg)
END SELECT
if (PRESENT(advance)) then
if (advance) then
offset = offset + fmarker + 2*bsize_frm ! Move the file pointer to the next record.
else
offset = offset + bsize_frm ! Move the pointer after the marker.
end if
else
offset = offset + fmarker + 2*bsize_frm
end if
end subroutine xmpio_read_dp
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_max_address
!! NAME
!! xmpio_max_address
!!
!! FUNCTION
!! Returns .TRUE. if offset cannot be stored in a Fortran integer of kind XMPI_ADDRESS_KIND.
!!
!! PARENTS
!!
!! SOURCE
#ifdef HAVE_MPI_IO
function xmpio_max_address(offset)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_max_address'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
logical :: xmpio_max_address
integer(XMPI_OFFSET_KIND),intent(in) :: offset
!arrays
!Local variables-------------------------------
!scalars
integer(XMPI_ADDRESS_KIND) :: address
integer(XMPI_OFFSET_KIND),parameter :: max_address=HUGE(address)-100
!************************************************************************
xmpio_max_address = (offset >= max_address)
end function xmpio_max_address
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_write_frmarkers
!! NAME
!! xmpio_write_frmarkers
!!
!! FUNCTION
!! Write a set of Fortran record markers starting at a given offset using MPI-IO.
!!
!! INPUTS
!! fh=MPI-IO file handler.
!! offset=MPI-IO file pointer
!! sc_mode=Option for individual or collective reading.
!! nfrec=Number of Fortran records to be written.
!! bsize_frecord(nfrec)=Byte size of the Fortran records to be written (markers are NOT included in the size)
!!
!! OUTPUT
!! ierr=A non-zero error code signals failure.
!!
!! PARENTS
!! exc_build_block,m_exc_itdiago,m_ioarr,m_slk,m_wfk
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_write_frmarkers(fh,offset,sc_mode,nfrec,bsize_frecord,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_write_frmarkers'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: fh,nfrec,sc_mode
integer(XMPI_OFFSET_KIND),intent(in) :: offset
integer,intent(out) :: ierr
!arrays
integer(XMPI_OFFSET_KIND),intent(in) :: bsize_frecord(nfrec)
!Local variables-------------------------------
!scalars
integer :: nb,irec,frmarkers_type,jj,bsize_frm,mpi_type_frm,mpierr,myfh
integer(XMPI_OFFSET_KIND) :: displ,my_offset
!character(len=500) :: msg
!arrays
integer(kind=int16),allocatable :: bufdelim2(:)
integer(kind=int32),allocatable :: bufdelim4(:)
integer(kind=int64),allocatable :: bufdelim8(:)
#ifdef HAVE_FC_INT_QUAD
integer*16,allocatable :: bufdelim16(:)
#endif
!integer :: statux(MPI_STATUS_SIZE)
integer,allocatable :: block_length(:),block_type(:)
integer(XMPI_ADDRESS_KIND),allocatable :: block_displ(:)
integer(XMPI_OFFSET_KIND),allocatable :: delim_record(:)
!************************************************************************
! Workaround for XLF
myfh = fh; ierr=0
!my_offset = offset
!do irec=1,nfrec
! call xmpio_write_frm(myfh,my_offset,sc_mode,bsize_frecord(irec),mpierr)
!end do
!return
! FIXME: This is buggy
bsize_frm = xmpio_bsize_frm ! Byte size of the Fortran record marker.
mpi_type_frm = xmpio_mpi_type_frm ! MPI type of the record marker.
! Define the view for the file
nb=2*nfrec
ABI_MALLOC(block_length,(nb+2))
ABI_MALLOC(block_displ,(nb+2))
ABI_MALLOC(block_type,(nb+2))
block_length(1)=1
block_displ (1)=0
block_type (1)=MPI_LB
jj=2; displ=0
do irec=1,nfrec
block_type (jj:jj+1) = mpi_type_frm
block_length(jj:jj+1) = 1
block_displ(jj ) = displ
block_displ(jj+1) = displ + bsize_frm + bsize_frecord(irec)
jj=jj+2
displ = displ + bsize_frecord(irec) + 2*bsize_frm ! Move to the beginning of the next column.
if (xmpio_max_address(displ)) then ! Check for wraparound.
ierr = -1; return
end if
end do
block_length(nb+2) = 1
block_displ (nb+2) = displ
block_type (nb+2) = MPI_UB
call xmpio_type_struct(nb+2,block_length,block_displ,block_type,frmarkers_type,mpierr)
ABI_FREE(block_length)
ABI_FREE(block_displ)
ABI_FREE(block_type)
call MPI_TYPE_COMMIT(frmarkers_type,mpierr)
call MPI_FILE_SET_VIEW(myfh,offset,MPI_BYTE,frmarkers_type,"native",MPI_INFO_NULL,mpierr)
jj=1
ABI_MALLOC(delim_record,(nb))
do irec=1,nfrec
delim_record(jj:jj+1)=bsize_frecord(irec)
jj=jj+2
end do
! Write all markers according to the MPI type of the Fortran marker.
SELECT CASE (bsize_frm)
CASE (4)
ABI_MALLOC(bufdelim4,(nb))
bufdelim4=delim_record
if (sc_mode==xmpio_single) then
call MPI_FILE_WRITE (myfh,bufdelim4,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else if (sc_mode==xmpio_collective) then
call MPI_FILE_WRITE_ALL(myfh,bufdelim4,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else
ierr=2
end if
ABI_FREE(bufdelim4)
CASE (8)
ABI_MALLOC(bufdelim8,(nb))
bufdelim8=delim_record
if (sc_mode==xmpio_single) then
call MPI_FILE_WRITE (myfh,bufdelim8,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else if (sc_mode==xmpio_collective) then
call MPI_FILE_WRITE_ALL(myfh,bufdelim8,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else
ierr=2
end if
ABI_FREE(bufdelim8)
#ifdef HAVE_FC_INT_QUAD
CASE (16)
ABI_MALLOC(bufdelim16,(nb))
bufdelim16=delim_record
if (sc_mode==xmpio_single) then
call MPI_FILE_WRITE (myfh,bufdelim16,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else if (sc_mode==xmpio_collective) then
call MPI_FILE_WRITE_ALL(myfh,bufdelim16,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else
ierr=2
end if
ABI_FREE(bufdelim16)
#endif
CASE (2)
ABI_MALLOC(bufdelim2,(nb))
bufdelim2=delim_record
if (sc_mode==xmpio_single) then
call MPI_FILE_WRITE (myfh,bufdelim2,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else if (sc_mode==xmpio_collective) then
call MPI_FILE_WRITE_ALL(myfh,bufdelim2,2*nfrec,mpi_type_frm,MPI_STATUS_IGNORE,mpierr)
else
ierr=2
end if
ABI_FREE(bufdelim2)
CASE DEFAULT
ierr=-2
END SELECT
! Free memory
call MPI_TYPE_FREE(frmarkers_type,mpierr)
ABI_FREE(delim_record)
end subroutine xmpio_write_frmarkers
#endif
!!***
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_create_fherm_packed
!! NAME
!! xmpio_create_fherm_packed
!!
!! FUNCTION
!! Returns an MPI datatype that can be used to (read|write) with MPI-IO the columns of an
!! Hermitian matrix whose upper triangle is written on a Fortran binary file.
!! Note that the view assumes that the file pointer used to create the MPI-IO view
!! points to the first element of the first column. In other words,the first Fortran record marker
!! (if any) is not taken into account in the calculation of the displacements.
!!
!! INPUTS
!! array_of_starts(2)=starting coordinates in the global Hermitian matrix
!! (array of positive integers with jj>=ii, Fortran convention)
!! array_of_ends(2)=final coordinates in the global Hermitian matrix
!! (array of positive integers, jj>=ii, Fortran convention)
!! is_fortran_file=.FALSE. is C stream is used. .TRUE. for writing Fortran binary files.
!! old_type=MPI datatype of the elements of the matrix.
!!
!! OUTPUT
!! my_offset=Offset relative to the beginning of the matrix in the file.
!! hmat_type=New MPI type.
!! offset_err= error code
!!
!! NOTES
!! The matrix on file is written in the following FORTRAN format (let us assume a 3x3 matrix for simplicity)
!!
!! m (1,1) m
!! m (1,2) (2,2) m
!! m (1,3) (2,3) (3,3) m
!!
!! each Fortran record stores a column of the packed Hermitian matrix, "m" denotes the Fortran
!! record marker that introduces holes in the MPI-IO file view.
!! To read the columns from (1,2) up to (2,2) one should use array_of_starts=(1,2) and array_of_ends=(2,2).
!! The MPI-IO file view should be created by moving the file pointer so that it points to the elements (1,2).
!!
!! NOTES
!! File views for C-streams is not optimal since one can use a single slice of contigous data.
!!
!! PARENTS
!! exc_build_block
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_create_fherm_packed(array_of_starts,array_of_ends,is_fortran_file,my_offset,old_type,hmat_type,offset_err)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_create_fherm_packed'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: old_type
integer,intent(out) :: offset_err,hmat_type
integer(XMPI_OFFSET_KIND),intent(out) :: my_offset
logical,intent(in) :: is_fortran_file
!arrays
integer,intent(in) :: array_of_starts(2),array_of_ends(2)
!Local variables-------------------------------
!scalars
integer :: nrow,my_ncol,ii,bsize_old,col,jj_glob,bsize_frm,prev_col,mpierr
integer(XMPI_OFFSET_KIND) :: col_displ
!arrays
integer,allocatable :: col_type(:),block_length(:),block_type(:)
integer(XMPI_ADDRESS_KIND),allocatable :: block_displ(:)
!************************************************************************
offset_err=0
! Byte size of old_type.
call MPI_TYPE_SIZE(old_type,bsize_old,mpierr)
bsize_frm=0; if (is_fortran_file) bsize_frm = xmpio_bsize_frm
my_ncol = array_of_ends(2) - array_of_starts(2) + 1
!
! Calculate my offset relative to the beginning of the matrix in the file.
prev_col = array_of_starts(2)-1
my_offset = (prev_col*(prev_col+1)/2)*bsize_old + (array_of_starts(1)-1)*bsize_old + 2*prev_col*bsize_frm + bsize_frm
!
! col_type(col) describes the col-th column of the packed matrix.
! block_displ(col+1) stores its displacement taking into account the Fortran marker.
ABI_MALLOC(col_type,(my_ncol))
ABI_MALLOC(block_displ,(my_ncol+2))
if (my_ncol>1) then
col_displ=0
do col=1,my_ncol
jj_glob = (col-1) + array_of_starts(2)
nrow = jj_glob
if (jj_glob==array_of_starts(2)) nrow = jj_glob - array_of_starts(1) + 1 ! First column treated by me.
if (jj_glob==array_of_ends(2)) nrow = array_of_ends(1) ! Last column treated by me.
call MPI_Type_contiguous(nrow,old_type,col_type(col),mpierr)
!
if (xmpio_max_address(col_displ)) offset_err=1 ! Test for wraparounds
block_displ(col+1) = col_displ
col_displ = col_displ + nrow * bsize_old + 2 * bsize_frm ! Move to the next column.
end do
else if (my_ncol==1) then ! The case of a single column is treated separately.
block_displ(2) = 0
nrow = array_of_ends(1) - array_of_starts(1) + 1
call MPI_Type_contiguous(nrow,old_type,col_type(2),mpierr)
col_displ= nrow*bsize_old
if (xmpio_max_address(col_displ)) offset_err=1 ! Test for wraparounds
else
call xmpi_abort(msg="my_ncol cannot be negative!")
end if
ABI_MALLOC(block_length,(my_ncol+2))
ABI_MALLOC(block_type,(my_ncol+2))
block_length(1)=1
block_displ (1)=0
block_type (1)=MPI_LB
do ii=2,my_ncol+1
block_length(ii)=1
block_type(ii) =col_type(ii-1)
!write(std_out,*)" ii-1, depl, length, type: ",ii-1,block_displ(ii),block_length(ii),block_type(ii)
end do
block_length(my_ncol+2)= 1
block_displ (my_ncol+2)= col_displ
block_type (my_ncol+2)= MPI_UB
call xmpio_type_struct(my_ncol+2,block_length,block_displ,block_type,hmat_type,mpierr)
call MPI_TYPE_COMMIT(hmat_type,mpierr)
ABI_FREE(block_length)
ABI_FREE(block_displ)
ABI_FREE(block_type)
do col=1,my_ncol
call MPI_TYPE_FREE(col_type(col),mpierr)
end do
ABI_FREE(col_type)
end subroutine xmpio_create_fherm_packed
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_create_coldistr_from_fpacked
!! NAME
!! xmpio_create_coldistr_from_fpacked
!!
!! FUNCTION
!! Returns an MPI datatype that can be used to MPI-IO (read|write) the columns of an
!! (Hermitian|Symmetric) matrix whose upper triangle is written on a Fortran binary file.
!! Note that the view assumes that the file pointer used to instanciate the MPI-IO view
!! points to the first element of the first column. In other words,the first Fortran record marker
!! (if any) is not taken into account in the calculation of the displacements.
!!
!! INPUTS
!! sizes(2)=Number of elements of type old_type in each dimension of the full array (array of positive integers)
!! my_cols(2)=initial and final column to (read|write). Array of positive integers, Fortran convention.
!! old_type=MPI datatype of the elements of the matrix.
!!
!! OUTPUT
!! new_type=New MPI type that can be used to instanciate the MPI-IO view for the Fortran file.
!! my_offpad=Offset to be added to the file pointer giving the position of the first Fortran record
!! marker (lets call it "base"). Each node should (read|write) using my_offset = base + my_offpad.
!! my_offpad is used so that one can safely change the way the fileview is generated (for example
!! to make it more efficient) without having to change the client code.
!! offset_err=Error code. A non-zero returned value signals that the global matrix is tool large
!! for a single MPI-IO access (see notes below).
!!
!! NOTES
!! 1) The matrix on file is written in the following FORTRAN format (let us assume a 3x3 matrix for simplicity)
!!
!! m (1,1) m
!! m (1,2) (2,2) m
!! m (1,3) (2,3) (3,3) m
!!
!! each Fortran record stores a column of the packed matrix, "m" denotes the Fortran
!! record marker that introduces holes in the file view.
!!
!! 2) With (signed) Fortran integers, the maximum size of the file that
!! that can be read in one-shot is around 2Gb when etype is set to byte.
!! Using a larger etype might create portability problems (real data on machines using
!! integer*16 for the marker) since etype must be a multiple of the Fortran record marker
!! Due to the above reason, block_displ is given in bytes but it has to be defined as Fortran
!! integer. If the displacement cannot be stored in a Fortran integer, the routine returns
!! offset_err=1 so that the caller will know that several MPI-IO reads are nedded to
!! read the file.
!!
!! PARENTS
!! m_bse_io
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_create_coldistr_from_fpacked(sizes,my_cols,old_type,new_type,my_offpad,offset_err)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_create_coldistr_from_fpacked'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: old_type
integer,intent(out) :: new_type,offset_err
integer(XMPI_OFFSET_KIND),intent(out) :: my_offpad
!arrays
integer,intent(in) :: sizes(2),my_cols(2)
!Local variables-------------------------------
!scalars
integer :: my_ncol,bsize_old,my_col
integer :: my_nels,my_el,row_glob,ii_hpk,jj_hpk,col_glob,bsize_frm,mpierr
integer(XMPI_OFFSET_KIND) :: my_offset,ijp_glob
!character(len=500) :: msg
!arrays
integer,allocatable :: block_length(:),block_type(:)
integer(XMPI_ADDRESS_KIND),allocatable :: block_displ(:)
!************************************************************************
! Byte size of the Fortran record marker.
bsize_frm = xmpio_bsize_frm
! Byte size of old_type.
call MPI_TYPE_SIZE(old_type,bsize_old,mpierr)
! my number of columns and total numer of elements to be read.
my_ncol = my_cols(2) - my_cols(1) + 1
my_nels = my_ncol*sizes(1)
!
! block_displ(el+1) stores the displacement of the local element el taking into account the Fortran marker.
ABI_MALLOC(block_displ,(my_nels+2))
ABI_MALLOC(block_length,(my_nels+2))
ABI_MALLOC(block_type,(my_nels+2))
block_length(1)=1
block_displ (1)=0
block_type (1)=MPI_LB
!
! * the view assumes that the file pointer used to instanciate the MPI-IO view
! points to the first element of the first column. In other words,the first Fortran record marker
! is not taken into account in the calculation of the displacements.
my_offpad=xmpio_bsize_frm
! * Some matrix elements are read twice. This part has to be tested.
offset_err=0; my_el=0
do my_col=1,my_ncol
col_glob = (my_col-1) + my_cols(1)
do row_glob=1,sizes(1)
if (col_glob>=row_glob) then
ii_hpk = row_glob
jj_hpk = col_glob
ijp_glob = row_glob + col_glob*(col_glob-1)/2 ! Index for packed form
else ! Exchange the indeces as (jj,ii) will be read.
ii_hpk = col_glob
jj_hpk = row_glob
ijp_glob = col_glob + row_glob*(row_glob-1)/2 ! Index for packed form
end if
my_el = my_el+1
my_offset = (ijp_glob-1)* bsize_old + (jj_hpk-1)*2*bsize_frm
if (xmpio_max_address(my_offset)) offset_err=1 ! Check for wraparounds.
block_displ (my_el+1)=my_offset
block_length(my_el+1)=1
block_type (my_el+1)=old_type
!write(std_out,*)" my_el, displ: ",my_el,block_displ(my_el+1)
end do
end do
block_length(my_nels+2)=1
block_displ (my_nels+2)=my_offset
block_type (my_nels+2)=MPI_UB
call xmpio_type_struct(my_nels+2,block_length,block_displ,block_type,new_type,mpierr)
call MPI_TYPE_COMMIT(new_type,mpierr)
ABI_FREE(block_length)
ABI_FREE(block_displ)
ABI_FREE(block_type)
end subroutine xmpio_create_coldistr_from_fpacked
!!***
#endif
!------------------------------------------------------------------------------------
!!****f* m_xmpi/xmpio_create_coldistr_from_fp3blocks
!! NAME
!! xmpio_create_coldistr_from_fp3blocks
!!
!! FUNCTION
!! Returns an MPI datatype that can be used to MPI-IO (read|write) the columns of a
!! matrix of the form M = (S1 F3)
!! (F3^H S2)
!! where S1 and S2 are square (symmetric|Hermitian) matrices whose upper triangle is stored on file
!! while F3 is a generic matrix (not necessarily square) stored in full mode.
!! The Fortran file contains the blocks in the following order.
!! upper(S1)
!! upper(S2)
!! F3
!! INPUTS
!! sizes(2)=Number of elements of type old_type in each dimension of the full array M (array of positive integers)
!! my_cols(2)=initial and final column to (read|write). Array of positive integers, Fortran convention.
!! block_sizes(2,3)=The sizes of S1, S2, F.
!! old_type=MPI datatype of the elements of the matrix.
!!
!! OUTPUT
!! new_type=New MPI type that can be used to instanciate the MPI-IO view for the Fortran file.
!! my_offpad=Offset to be added to the file pointer giving the position of the first Fortran record
!! marker (lets call it "base"). Each node should (read|write) using my_offset = base + my_offpad.
!! my_offpad is used so that one can safely change the way the fileview is generated (for example
!! to make it more efficient) without having to change the client code.
!! offset_err=Error code. A non-zero returned value signals that the global matrix is tool large
!! for a single MPI-IO access (see notes below).
!!
!! NOTES
!! 1) block_displ is given in bytes due to the presence of the marker.
!! If the displacement of an element is too large, the routine returns
!! offset_err=1 so that the caller knows that several MPI-IO reads are required to (read| write) the file.
!!
!! PARENTS
!! m_bse_io
!!
!! CHILDREN
!! mpi_type_commit,mpi_type_size,xmpi_abort,xmpio_type_struct
!!
!! SOURCE
#ifdef HAVE_MPI_IO
subroutine xmpio_create_coldistr_from_fp3blocks(sizes,block_sizes,my_cols,old_type,new_type,my_offpad,offset_err)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpio_create_coldistr_from_fp3blocks'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: old_type
integer,intent(out) :: new_type,offset_err
integer(XMPI_OFFSET_KIND),intent(out) :: my_offpad
!arrays
integer,intent(in) :: sizes(2),my_cols(2),block_sizes(2,3)
!Local variables-------------------------------
!scalars
integer :: my_ncol,bsize_old,my_col,which_block,uplo,swap
integer :: my_nels,my_el,row_glob,ii_hpk,jj_hpk,ii,jj
integer :: col_glob,bsize_frm,mpierr,row_shift,col_shift,n1,n2
integer(XMPI_OFFSET_KIND) :: my_offset,ijp,bsize_tot,max_displ,min_displ
integer(XMPI_ADDRESS_KIND) :: address
!arrays
integer,allocatable :: block_length(:),block_type(:)
integer(XMPI_ADDRESS_KIND),allocatable :: block_displ(:)
integer(XMPI_OFFSET_KIND) :: bsize_mat(2)
!************************************************************************
if ( sizes(1) /= SUM(block_sizes(1,1:2)) .or. &
& sizes(2) /= SUM(block_sizes(2,1:2)) ) then
write(std_out,*)" xmpio_create_coldistr_from_fp3blocks: Inconsistency between block_sizes ans sizes "
call xmpi_abort()
end if
if ( block_sizes(1,1)/=block_sizes(2,1) .or.&
& block_sizes(1,2)/=block_sizes(2,2) ) then
write(std_out,*)" xmpio_create_coldistr_from_fp3blocks: first two blocks must be square"
call xmpi_abort()
end if
if ( block_sizes(2,3)/=block_sizes(2,2) .or.&
& block_sizes(1,3)/=block_sizes(1,1) ) then
write(std_out,*)" xmpio_create_coldistr_from_fp3blocks: Full matrix must be square"
call xmpi_abort()
end if
write(std_out,*)" xmpio_create_coldistr_from_fp3blocks is still under testing"
!call xmpi_abort()
! Byte size of the Fortran record marker.
bsize_frm = xmpio_bsize_frm
! Byte size of old_type.
call MPI_TYPE_SIZE(old_type,bsize_old,mpierr)
! my number of columns and total numer of elements to be read.
my_ncol = my_cols(2) - my_cols(1) + 1
my_nels = sizes(1)*my_ncol
!
! block_displ(el+1) stores the displacement of the local element el taking into account the Fortran marker.
ABI_MALLOC(block_displ,(my_nels+2))
ABI_MALLOC(block_length,(my_nels+2))
ABI_MALLOC(block_type,(my_nels+2))
!
! * the view assumes that the file pointer used to instanciate the MPI-IO view
! points to the first element of the first column. In other words,the first Fortran record marker
! is not taken into account in the calculation of the displacements.
my_offpad=xmpio_bsize_frm
!
! Byte size of the first two blocks including the markers.
n1=block_sizes(1,1)
bsize_mat(1) = (n1*(n1+1)/2)*bsize_old + 2*n1*bsize_frm
n2=block_sizes(1,2)
bsize_mat(2) = (n2*(n2+1)/2)*bsize_old + 2*n2*bsize_frm
bsize_tot=SUM(bsize_mat) + PRODUCT(block_sizes(:,3))*bsize_old + block_sizes(2,3)*2*bsize_frm - bsize_frm
write(std_out,*)"bsize_mat",bsize_mat,"bsize_tot",bsize_tot
!
! * Some matrix elements are read twice. This part has to be tested.
offset_err=0; my_el=0; max_displ=0; min_displ=HUGE(address)
do my_col=1,my_ncol
col_glob = (my_col-1) + my_cols(1)
do row_glob=1,sizes(1)
!
which_block=3
if (row_glob<=block_sizes(1,1).and.col_glob<=block_sizes(2,1)) which_block=1
if (row_glob >block_sizes(1,1).and.col_glob >block_sizes(2,1)) which_block=2
if ( ANY(which_block == (/1,2/)) ) then ! S1 or S2
!
row_shift=(which_block-1)*block_sizes(1,1)
col_shift=(which_block-1)*block_sizes(2,1)
ii_hpk = row_glob - row_shift
jj_hpk = col_glob - col_shift
if (jj_hpkblock_sizes(1,1)) uplo=2
if (uplo==1) then
row_shift=0
col_shift=block_sizes(2,1)
else
row_shift=block_sizes(1,1)
col_shift=0
end if
ii = row_glob - row_shift
jj = col_glob - col_shift
if (uplo==2) then ! Exchange the indeces since the symmetric element will be read.
swap=jj
jj =ii
ii =swap
end if
my_offset = (ii-1)*bsize_old + (jj-1)*block_sizes(1,3)*bsize_old + (jj-1)*2*bsize_frm
my_offset = my_offset + SUM(bsize_mat)
!if (uplo==1) my_offset=my_offset + bsize_mat(1)
!my_offset=0
!if (ii==1.and.jj==1) write(std_out,*)" (1,1) offset = ",my_offset
!if (ii==block_sizes(1,3).and.jj==block_sizes(2,3)) write(std_out,*)" (n,n) offset =", my_offset
if (my_offset>=bsize_tot-1*bsize_old) then
write(std_out,*)"WARNING (my_offset>bsize_tot-bsize_old),",ii,jj,my_offset,bsize_tot
end if
end if
if (xmpio_max_address(my_offset)) offset_err=1 ! Check for wraparounds.
my_el = my_el+1
block_displ (my_el+1)=my_offset
block_length(my_el+1)=1
block_type (my_el+1)=old_type
max_displ = MAX(max_displ,my_offset)
min_displ = MIN(min_displ,my_offset)
!if (which_block==3) write(std_out,*)" my_el, which, displ: ",my_el,which_block,block_displ(my_el+1)
end do
end do
write(std_out,*)" MAX displ = ",max_displ," my_nels = ",my_nels
write(std_out,*)" MIN displ = ",MINVAL(block_displ(2:my_nels+1))
!block_displ (1)=max_displ ! Do not change this value.
!if (min_displ>0) block_displ (1)=min_displ ! Do not change this value.
block_displ (1)=min_displ
block_displ (1)=0
block_length(1)=0
block_type (1)=MPI_LB
block_length(my_nels+2)=0
!block_displ (my_nels+2)=bsize_tot
block_displ (my_nels+2)=max_displ
block_type (my_nels+2)=MPI_UB
call xmpio_type_struct(my_nels+2,block_length,block_displ,block_type,new_type,mpierr)
!call xmpio_type_struct(my_nels,block_length(2:),block_displ(2:),block_type(2:),new_type,mpierr)
!call MPI_TYPE_CREATE_INDEXED_BLOCK(my_nels, block_length(2:), block_displ(2:), old_type, new_type, mpierr)
call MPI_TYPE_COMMIT(new_type,mpierr)
ABI_FREE(block_length)
ABI_FREE(block_displ)
ABI_FREE(block_type)
end subroutine xmpio_create_coldistr_from_fp3blocks
!!***
#endif
END MODULE m_xmpi
!!***
v_sim-3.8.0/lib/plug-ins/abinit/mati3det.F90 0000664 0000000 0000000 00000002450 13701103005 0020372 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/mati3det
!! NAME
!! mati3det
!!
!! FUNCTION
!! COmpute the determinant of a 3x3 matrix of INTEGER elements.
!!
!! COPYRIGHT
!! Copyright (C) 2016 ABINIT group (XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! INPUTS
!! mm = integer matrix
!!
!! OUTPUT
!! det = determinant of the matrix
!!
!! NOTES
!!
!! PARENTS
!! get_kpt_fullbz,getspinrot,m_ab7_symmetry,symdet
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine mati3det(mm,det)
use defs_basis
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'mati3det'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!arrays
integer,intent(in) :: mm(3,3)
integer,intent(out) :: det
!Local variables-------------------------------
!scalars
! *************************************************************************
det=mm(1,1)*(mm(2,2) * mm(3,3) - mm(3,2) * mm(2,3)) &
& + mm(2,1)*(mm(3,2) * mm(1,3) - mm(1,2) * mm(3,3)) &
& + mm(3,1)*(mm(1,2) * mm(2,3) - mm(2,2) * mm(1,3))
end subroutine mati3det
!!***
v_sim-3.8.0/lib/plug-ins/abinit/mati3inv.F90 0000664 0000000 0000000 00000005455 13701103005 0020422 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/mati3inv
!! NAME
!! mati3inv
!!
!! FUNCTION
!! Invert and transpose orthogonal 3x3 matrix of INTEGER elements.
!!
!! COPYRIGHT
!! Copyright (C) 1998-2016 ABINIT group (DCA, XG, GMR)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! INPUTS
!! mm = integer matrix to be inverted
!!
!! OUTPUT
!! mit = inverse of mm input matrix
!!
!! NOTES
!! Used for symmetry operations.
!! This routine applies to ORTHOGONAL matrices only.
!! Since these form a group, inverses are also integer
!! arrays. Returned array is TRANSPOSE of inverse, as needed.
!! Note use of integer arithmetic.
!! Also: has been designed so that mit can be same storage space as m, in
!! which case m is overwritten by resulting mit.
!!
!! PARENTS
!! cg_rotate,chkgrp,classify_bands,debug_tools,dfpt_nstdy,get_full_kgrid
!! get_npert_rbz,getkgrid,ingeo,m_ab7_symmetry,m_crystal,m_ddb,m_dvdb
!! m_dynmat,m_fft_mesh,m_fock,m_ptgroups,matpointsym,memory_eval,optic
!! read_gkk,setsym,strainsym,thmeig,wfconv
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine mati3inv(mm,mit)
use defs_basis
use m_profiling_abi
use m_errors
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'mati3inv'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!arrays
integer,intent(in) :: mm(3,3)
integer,intent(out) :: mit(3,3)
!Local variables-------------------------------
!scalars
integer :: dd
character(len=500) :: message
!arrays
integer :: tt(3,3)
! *************************************************************************
tt(1,1) = mm(2,2) * mm(3,3) - mm(3,2) * mm(2,3)
tt(2,1) = mm(3,2) * mm(1,3) - mm(1,2) * mm(3,3)
tt(3,1) = mm(1,2) * mm(2,3) - mm(2,2) * mm(1,3)
tt(1,2) = mm(3,1) * mm(2,3) - mm(2,1) * mm(3,3)
tt(2,2) = mm(1,1) * mm(3,3) - mm(3,1) * mm(1,3)
tt(3,2) = mm(2,1) * mm(1,3) - mm(1,1) * mm(2,3)
tt(1,3) = mm(2,1) * mm(3,2) - mm(3,1) * mm(2,2)
tt(2,3) = mm(3,1) * mm(1,2) - mm(1,1) * mm(3,2)
tt(3,3) = mm(1,1) * mm(2,2) - mm(2,1) * mm(1,2)
dd = mm(1,1) * tt(1,1) + mm(2,1) * tt(2,1) + mm(3,1) * tt(3,1)
!Make sure matrix is not singular
if (dd/=0) then
mit(:,:)=tt(:,:)/dd
else
write(message, '(2a,2x,9i5,a)' )&
& ' Attempting to invert integer array',ch10,&
& mm(:,:),' ==> determinant is zero.'
MSG_BUG(message)
end if
!If matrix is orthogonal, determinant must be 1 or -1
if (abs(dd)/=1) then
write(message, '(2a,2x,9i5,a)' )&
& ' Absolute value of determinant should be one',ch10,&
& ' but determinant=',dd
MSG_BUG(message)
end if
end subroutine mati3inv
!!***
v_sim-3.8.0/lib/plug-ins/abinit/matr3inv.F90 0000664 0000000 0000000 00000005262 13701103005 0020427 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/matr3inv
!! NAME
!! matr3inv
!!
!! FUNCTION
!! Invert and transpose general 3x3 matrix of real*8 elements.
!!
!! COPYRIGHT
!! Copyright (C) 1998-2016 ABINIT group (DCA, XG, GMR)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! INPUTS
!! aa = 3x3 matrix to be inverted
!!
!! OUTPUT
!! ait = inverse of aa input matrix
!!
!! NOTES
!! Returned array is TRANSPOSE of inverse, as needed to get g from r.
!!
!! PARENTS
!! berryphase,chkdilatmx,conducti_nc,ddb_hybrid,dfpt_mkvxc,dfpt_mkvxcstr
!! dfpt_symph,electrooptic,ep_el_weights,ep_fs_weights,ep_ph_weights
!! get_kpt_fullbz,getghcnd,getkgrid,getspinrot,gstate,harmonic_thermo
!! invars2,inwffil,m_cut3d,m_ddb,m_double_grid,m_dvdb,m_dynmat,m_ebands
!! m_esymm,m_ewald,m_fock,m_ifc,m_phgamma,m_phonon_supercell,m_phonons
!! m_psps,make_efg_el,make_efg_ion,metric,optic,outwant,pimd_langevin_npt
!! prtxf,relaxpol,smpbz,stresssym,symbrav,symlatt,symmetrize_rprimd
!! symrelrot,symrhg,tddft,testkgrid,tetrahedron,thmeig,uderiv,xcart2xred
!! xfpack_x2vin
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine matr3inv(aa,ait)
use defs_basis
use m_errors
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'matr3inv'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!arrays
real(dp),intent(in) :: aa(3,3)
real(dp),intent(out) :: ait(3,3)
!Local variables-------------------------------
!scalars
real(dp) :: dd,det,t1,t2,t3
character(len=500) :: message
! *************************************************************************
t1 = aa(2,2) * aa(3,3) - aa(3,2) * aa(2,3)
t2 = aa(3,2) * aa(1,3) - aa(1,2) * aa(3,3)
t3 = aa(1,2) * aa(2,3) - aa(2,2) * aa(1,3)
det = aa(1,1) * t1 + aa(2,1) * t2 + aa(3,1) * t3
!Make sure matrix is not singular
if (abs(det)>tol16) then
dd=one/det
else
write(message, '(2a,2x,9es16.8,a,a,es16.8,a)' )&
& ' Attempting to invert real(8) 3x3 array',ch10,&
& aa(:,:),ch10,&
& ' ==> determinant=',det,' is zero.'
MSG_BUG(message)
end if
ait(1,1) = t1 * dd
ait(2,1) = t2 * dd
ait(3,1) = t3 * dd
ait(1,2) = (aa(3,1)*aa(2,3)-aa(2,1)*aa(3,3)) * dd
ait(2,2) = (aa(1,1)*aa(3,3)-aa(3,1)*aa(1,3)) * dd
ait(3,2) = (aa(2,1)*aa(1,3)-aa(1,1)*aa(2,3)) * dd
ait(1,3) = (aa(2,1)*aa(3,2)-aa(3,1)*aa(2,2)) * dd
ait(2,3) = (aa(3,1)*aa(1,2)-aa(1,1)*aa(3,2)) * dd
ait(3,3) = (aa(1,1)*aa(2,2)-aa(2,1)*aa(1,2)) * dd
end subroutine matr3inv
!!***
v_sim-3.8.0/lib/plug-ins/abinit/metric.F90 0000664 0000000 0000000 00000013437 13701103005 0020152 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/metric
!! NAME metric
!! metric
!!
!! FUNCTION
!! Compute first dimensional primitive translation vectors in reciprocal space
!! gprimd from rprimd, and eventually writes out.
!! Then, computes metrics for real and recip space rmet and gmet using length
!! dimensional primitive translation vectors in columns of rprimd(3,3) and gprimd(3,3).
!! gprimd is the inverse transpose of rprimd.
!! i.e. $ rmet_{i,j}= \sum_k ( rprimd_{k,i}*rprimd_{k,j} ) $
!! $ gmet_{i,j}= \sum_k ( gprimd_{k,i}*gprimd_{k,j} ) $
!! Also computes unit cell volume ucvol in $\textrm{bohr}^3$
!!
!! COPYRIGHT
!! Copyright (C) 1998-2016 ABINIT group (DCA, XG, GMR)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! INPUTS
!! rprimd(3,3)=dimensional primitive translations for real space (bohr)
!! iout=unit number of output file. If iout<0, do not write output.
!!
!! OUTPUT
!! gmet(3,3)=reciprocal space metric ($\textrm{bohr}^{-2}$).
!! gprimd(3,3)=dimensional primitive translations for reciprocal space ($\textrm{bohr}^{-1}$)
!! rmet(3,3)=real space metric ($\textrm{bohr}^{2}$).
!! ucvol=unit cell volume ($\textrm{bohr}^{3}$).
!!
!! PARENTS
!! afterscfloop,bethe_salpeter,chkinp,clnup1,conducti_nc,conducti_paw
!! conducti_paw_core,cut3d,d2frnl,dfpt_eltfrhar,dfpt_eltfrkin,dfpt_eltfrxc
!! dfpt_looppert,dfpt_newvtr,dfpt_scfcv,dist2,elpolariz,emispec_paw,energy
!! etotfor,extrapwf,fftprof,finddistrproc,forces,get_npert_rbz,getkgrid
!! ingeo,initaim,initberry,inkpts,inqpt,invacuum,invars2m,ks_ddiago
!! linear_optics_paw,m_ab7_symmetry,m_commutator_vkbr,m_crystal,m_cut3d
!! m_ddb,m_fft,m_fft_prof,m_hamiltonian,m_io_kss,m_ioarr,m_mep,m_pawpwij
!! m_pred_lotf,m_screening,m_use_ga,m_vcoul,m_wfk,mag_constr,mag_constr_e
!! memory_eval,mkcore_wvl,mlwfovlp_qp,moddiel,mover,mpi_setup,mrgscr
!! newrho,newvtr,nres2vres,odamix,optic,partial_dos_fractions,pawgrnl
!! prcref,prcref_PMA,pred_bfgs,pred_delocint,pred_diisrelax
!! pred_isokinetic,pred_isothermal,pred_langevin,pred_nose,pred_srkna14
!! pred_steepdesc,pred_verlet,prt_cif,prtefield,prtimg,psolver_rhohxc
!! rhohxc,scfcv,screening,setup1,setup_bse,setup_screening,setup_sigma
!! sigma,smallprim,stress,symmetrize_rprimd,testkgrid,tetrahedron,thmeig
!! vdw_dftd2,vdw_dftd3,wrt_moldyn_netcdf,wvl_initro,xfpack_vin2x
!! xfpack_x2vin
!!
!! CHILDREN
!! matr3inv,wrtout
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine metric(gmet,gprimd,iout,rmet,rprimd,ucvol)
use defs_basis
use m_errors
use m_profiling_abi
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'metric'
use interfaces_14_hidewrite
use interfaces_32_util
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: iout
real(dp),intent(out) :: ucvol
!arrays
real(dp),intent(in) :: rprimd(3,3)
real(dp),intent(out) :: gmet(3,3),gprimd(3,3),rmet(3,3)
!Local variables-------------------------------
!scalars
integer :: nu
character(len=500) :: message
!arrays
real(dp) :: angle(3)
! *************************************************************************
!Compute unit cell volume
ucvol=rprimd(1,1)*(rprimd(2,2)*rprimd(3,3)-rprimd(3,2)*rprimd(2,3))+&
& rprimd(2,1)*(rprimd(3,2)*rprimd(1,3)-rprimd(1,2)*rprimd(3,3))+&
& rprimd(3,1)*(rprimd(1,2)*rprimd(2,3)-rprimd(2,2)*rprimd(1,3))
!Check that the input primitive translations are not linearly dependent (and none is zero); i.e. ucvol~=0
!Also ask that the mixed product is positive.
if (abs(ucvol)=0) then
write(message,'(2a)')' Real(R)+Recip(G) ','space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):'
call wrtout(iout,message,'COLL')
do nu=1,3
write(message, '(1x,a,i1,a,3f11.7,2x,a,i1,a,3f11.7)' ) &
& 'R(',nu,')=',rprimd(:,nu)+tol10,&
& 'G(',nu,')=',gprimd(:,nu)+tol10
call wrtout(iout,message,'COLL')
end do
write(message,'(a,1p,e15.7,a)') ' Unit cell volume ucvol=',ucvol+tol10,' bohr^3'
call wrtout(iout,message,'COLL')
call wrtout(std_out,message,'COLL')
end if
!Compute real space metric.
rmet = MATMUL(TRANSPOSE(rprimd),rprimd)
!Compute reciprocal space metric.
gmet = MATMUL(TRANSPOSE(gprimd),gprimd)
!Write out the angles
if (iout>=0) then
angle(1)=acos(rmet(2,3)/sqrt(rmet(2,2)*rmet(3,3)))/two_pi*360.0d0
angle(2)=acos(rmet(1,3)/sqrt(rmet(1,1)*rmet(3,3)))/two_pi*360.0d0
angle(3)=acos(rmet(1,2)/sqrt(rmet(1,1)*rmet(2,2)))/two_pi*360.0d0
write(message, '(a,3es16.8,a)' )' Angles (23,13,12)=',angle(1:3),' degrees'
call wrtout(iout,message,'COLL')
call wrtout(std_out,message,'COLL')
end if
end subroutine metric
!!***
v_sim-3.8.0/lib/plug-ins/abinit/smallprim.F90 0000664 0000000 0000000 00000020151 13701103005 0020656 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/smallprim
!!
!! NAME
!! smallprim
!!
!! FUNCTION
!! Find the smallest possible primitive vectors for an input lattice
!! This algorithm is not as restrictive as the conditions mentioned at p.740
!! of the international tables for crystallography (1983).
!! The final vectors form a right-handed basis, while their
!! sign and ordering is chosen such as to maximize the overlap
!! with the original vectors in order.
!!
!! COPYRIGHT
!! Copyright (C) 2000-2016 ABINIT group (XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! rprimd(3,3)=primitive vectors
!!
!! OUTPUT
!! metmin(3,3)=metric for the new (minimal) primitive vectors
!! minim(3,3)=minimal primitive translations
!!
!! NOTES
!! The routine might as well be defined without
!! metmin as argument, but it is more convenient to have it
!!
!! PARENTS
!! getkgrid,symlatt,testkgrid
!!
!! CHILDREN
!! metric
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine smallprim(metmin,minim,rprimd)
use defs_basis
use m_errors
use m_profiling_abi
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'smallprim'
use interfaces_41_geometry, except_this_one => smallprim
!End of the abilint section
implicit none
!Arguments ------------------------------------
!arrays
real(dp),intent(in) :: rprimd(3,3)
real(dp),intent(out) :: metmin(3,3),minim(3,3)
!Local variables-------------------------------
!scalars
integer :: ia,ib,ii,itrial,minimal
integer :: iiter, maxiter = 100000
real(dp) :: determinant,length2,metsum,ucvol
character(len=500) :: message
!arrays
integer :: nvecta(3),nvectb(3)
real(dp) :: gprimd(3,3),gmet(3,3),rmet(3,3),scprod(3),tmpvect(3)
!**************************************************************************
call metric(gmet,gprimd,-1,rmet,rprimd,ucvol)
nvecta(1)=2 ; nvectb(1)=3
nvecta(2)=1 ; nvectb(2)=3
nvecta(3)=1 ; nvectb(3)=2
minim(:,:)=rprimd(:,:)
metmin(:,:)=rmet(:,:)
!DEBUG
!write(std_out,*)' smallprim : starting values, rprim '
!write(std_out,'(3f16.8)' )rprimd(:,1)
!write(std_out,'(3f16.8)' )rprimd(:,2)
!write(std_out,'(3f16.8)' )rprimd(:,3)
!write(std_out,*)' smallprim : starting values, rmet '
!write(std_out,'(3f16.8)' )rmet(:,1)
!write(std_out,'(3f16.8)' )rmet(:,2)
!write(std_out,'(3f16.8)' )rmet(:,3)
!ENDDEBUG
!Note this loop without index
do iiter = 1, maxiter
! Will exit if minimal=1 is still valid after a trial
! to reduce the vectors of each of the three pairs
minimal=1
do itrial=1,3
ia=nvecta(itrial) ; ib=nvectb(itrial)
! Make sure the scalar product is negative
if(metmin(ia,ib)>tol8)then
minim(:,ia)=-minim(:,ia)
metmin(ia,ib)=-metmin(ia,ib) ; metmin(ib,ia)=-metmin(ib,ia)
metmin(ia,itrial)=-metmin(ia,itrial)
metmin(itrial,ia)=-metmin(itrial,ia)
end if
! Compute the length of the sum vector
length2=metmin(ia,ia)+2*metmin(ia,ib)+metmin(ib,ib)
! Replace the first vector by the sum vector if the latter is smaller
if(length2/metmin(ia,ia) < one-tol8)then
minim(:,ia)=minim(:,ia)+minim(:,ib)
metmin(ia,ia)=length2
metmin(ia,ib)=metmin(ia,ib)+metmin(ib,ib)
metmin(ia,itrial)=metmin(ia,itrial)+metmin(ib,itrial)
metmin(ib,ia)=metmin(ia,ib)
metmin(itrial,ia)=metmin(ia,itrial)
minimal=0
! Replace the second vector by the sum vector if the latter is smaller
else if(length2/metmin(ib,ib) < one-tol8)then
minim(:,ib)=minim(:,ia)+minim(:,ib)
metmin(ib,ib)=length2
metmin(ia,ib)=metmin(ia,ib)+metmin(ia,ia)
metmin(itrial,ib)=metmin(itrial,ib)+metmin(itrial,ia)
metmin(ib,ia)=metmin(ia,ib)
metmin(ib,itrial)=metmin(itrial,ib)
minimal=0
end if
end do
if(minimal==1)exit
end do
if (iiter >= maxiter) then
write(message,'(a,i0,a)') &
& 'the loop has failed to find a set of minimal vectors in ',maxiter,' iterations.'
MSG_BUG(message)
end if
!At this stage, the three vectors have angles between each other that are
!comprised between 90 and 120 degrees. It might still be that minus the vector
!that is the sum of the three vectors is smaller than the longest of these vectors
do iiter = 1, maxiter
! Will exit if minimal=1 is still valid after a trial
! to replace each of the three vectors by minus the summ of the three vectors
minimal=1
metsum=sum(metmin(:,:))
do itrial=1,3
ia=nvecta(itrial) ; ib=nvectb(itrial)
if(metmin(ia,ia)/metsum > one + tol8)then
minim(:,ia)=-minim(:,1)-minim(:,2)-minim(:,3)
metmin(ia,ib)=-sum(metmin(:,ib))
metmin(ia,itrial)=-sum(metmin(:,itrial))
metmin(ia,ia)=metsum
metmin(ib,ia)=metmin(ia,ib)
metmin(itrial,ia)=metmin(ia,itrial)
minimal=0
end if
end do
if(minimal==1)exit
end do
if (iiter >= maxiter) then
write(message, '(a,i0,a)') &
& 'the second loop has failed to find a set of minimal vectors in ',maxiter, 'iterations.'
MSG_BUG(message)
end if
!DEBUG
!write(std_out,'(a,3es14.6,a,3es14.6,a,3es14.6)')' rprimd=',&
!& rprimd(:,1),ch10,rprimd(:,2),ch10,rprimd(:,3)
!write(std_out,'(a,3es14.6,a,3es14.6,a,3es14.6)')' minim =',&
!& minim(:,1),ch10,minim(:,2),ch10,minim(:,3)
!ENDDEBUG
!DEBUG
!Change sign of the third vector if not right-handed basis
!determinant=minim(1,1)*(minim(2,2)*minim(3,3)-minim(3,2)*minim(2,3))+&
!& minim(2,1)*(minim(3,2)*minim(1,3)-minim(1,2)*minim(3,3))+&
!& minim(3,1)*(minim(1,2)*minim(2,3)-minim(2,2)*minim(1,3))
!write(std_out,*)' smallprim: determinant=',determinant
!ENDDEBUG
!Choose the first vector
!Compute the scalar product of the three minimal vectors
!with the first original vector
scprod(:)=zero
do ii=1,3
scprod(:)=scprod(:)+minim(ii,:)*rprimd(ii,1)
end do
!Determine the vector with the maximal absolute overlap
itrial=1
if(abs(scprod(2))>abs(scprod(1))+tol8)itrial=2
if(abs(scprod(3))>abs(scprod(itrial))+tol8)itrial=3
!Switch the vectors if needed
if(itrial/=1)then
tmpvect(:)=minim(:,1)
minim(:,1)=minim(:,itrial)
minim(:,itrial)=tmpvect(:)
end if
!Choose the sign
if(scprod(itrial) symanal
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: chkprim,msym,nsym
integer,intent(out) :: ptgroupma,spgroup
real(dp),intent(in) :: tolsym
!arrays
integer,intent(out) :: bravais(11)
integer,intent(in) :: symafm(msym),symrel(3,3,msym)
real(dp),intent(in) :: rprimd(3,3)
real(dp),intent(inout) :: tnons(3,msym)
real(dp),intent(out) :: genafm(3)
!Local variables-------------------------------
!scalars
integer :: iholohedry_nomagn,isym,isym_nomagn,multi
integer :: nptsym,nsym_nomagn,shubnikov
character(len=5) :: ptgroup,ptgroupha
character(len=500) :: message
!arrays
integer :: identity(3,3)
integer,allocatable :: ptsymrel(:,:,:),symrel_nomagn(:,:,:)
real(dp),allocatable :: tnons_nomagn(:,:)
! *************************************************************************
!DEBUG
!write(std_out,*)' symanal : enter '
!call flush(6)
!stop
!ENDDEBUG
!This routine finds the Bravais characteristics, without actually
!looking at the symmetry operations.
ABI_ALLOCATE(ptsymrel,(3,3,msym))
call symlatt(bravais,msym,nptsym,ptsymrel,rprimd,tolsym)
ABI_DEALLOCATE(ptsymrel)
!Check whether the cell is primitive or not.
call chkprimit(chkprim,multi,nsym,symafm,symrel)
spgroup=0 ; ptgroupma=0 ; genafm(:)=zero
if(multi>1)then ! Modify bravais if the cell is not primitive ; no determination of the space group
bravais(1)=-bravais(1)
else
! The cell is primitive, so that the space group can be
! determined. Need to distinguish Fedorov and Shubnikov groups.
! Do not distinguish Shubnikov types I and II.
! Also identify genafm, in case of Shubnikov type IV
identity(:,:)=reshape((/1,0,0,0,1,0,0,0,1/),(/3,3/))
shubnikov=1
do isym=1,nsym
if(symafm(isym)==-1)then
shubnikov=3
if(sum(abs(symrel(:,:,isym)-identity(:,:)))==0)then
shubnikov=4
genafm(:)=tnons(:,isym)
! DEBUG
! write(std_out,*)' isym=',isym
! write(std_out,*)' symrel(:,:,isym)',symrel(:,:,isym)
! write(std_out,*)' tnons(:,isym)',tnons(:,isym)
! write(std_out,*)' symafm(isym)',symafm(isym)
! ENDDEBUG
exit
end if
end if
end do
if(shubnikov/=1)then
if(shubnikov==3)write(message, '(a)' )' Shubnikov space group type III'
if(shubnikov==4)write(message, '(a)' )' Shubnikov space group type IV'
call wrtout(std_out,message,'COLL')
end if
if(shubnikov==1 .or. shubnikov==3)then
! Find the correct Bravais characteristics and point group
! Should also be used for Shubnikov groups of type IV ...
call symbrav(bravais,msym,nsym,ptgroup,rprimd,symrel,tolsym)
! Find the space group
call symspgr(bravais,nsym,spgroup,symrel,tnons,tolsym)
end if
if(shubnikov/=1)then
! Determine nonmagnetic symmetry operations
nsym_nomagn=nsym/2
ABI_ALLOCATE(symrel_nomagn,(3,3,nsym_nomagn))
ABI_ALLOCATE(tnons_nomagn,(3,nsym_nomagn))
isym_nomagn=0
do isym=1,nsym
if(symafm(isym)==1)then
isym_nomagn=isym_nomagn+1
symrel_nomagn(:,:,isym_nomagn)=symrel(:,:,isym)
tnons_nomagn(:,isym_nomagn)=tnons(:,isym)
end if
end do
if(shubnikov==3)then
! DEBUG
! write(std_out,*)' symanal : will enter symbrav with halved symmetry set'
! write(std_out,*)' Describe the different symmetry operations (index,symrel,tnons,symafm)'
! do isym=1,nsym_nomagn
! write(std_out,'(i3,2x,9i3,3es12.2,i3)')isym,symrel_nomagn(:,:,isym),tnons_nomagn(:,isym)
! end do
! ENDDEBUG
! Find the point group of the halved symmetry set
call symptgroup(iholohedry_nomagn,nsym_nomagn,ptgroupha,symrel_nomagn)
! Deduce the magnetic point group (ptgroupma) from ptgroup and ptgroupha
call getptgroupma(ptgroup,ptgroupha,ptgroupma)
else if(shubnikov==4)then
! Find the Fedorov space group of the halved symmetry set
call symspgr(bravais,nsym_nomagn,spgroup,symrel_nomagn,tnons_nomagn,tolsym)
! The magnetic translation generator genafm has already been determined
! DEBUG
! write(std_out,*)' genafm =',genafm
! write(std_out,*)' spgroup=',spgroup
! ENDDEBUG
end if
ABI_DEALLOCATE(symrel_nomagn)
ABI_DEALLOCATE(tnons_nomagn)
end if ! Shubnikov groups
end if
end subroutine symanal
!!***
v_sim-3.8.0/lib/plug-ins/abinit/symatm.F90 0000664 0000000 0000000 00000017573 13701103005 0020206 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/symatm
!! NAME
!! symatm
!!
!! FUNCTION
!! This routine has been improved using ideas of p. 649 of notes,
!! implementing suggestion of Andrew Horsfield: replace search for
!! equivalent atoms using direct primitive cell translations by
!! use of dot product relation which must produce an integer.
!! Relation: $[inv(S(i))*(x(a)-tnons(i)) - x(inv(S)(i,a))] = integer$
!! where $S(i) =$ symmetry matrix in real space, tnons=nonsymmorphic translation
!! (may be 0 0 0), and $x(inv(S)(i,a))$ is sought atom into which $x(a)$ gets
!! rotated by $inv(S)$. Integer gives primitive translation coordinates to get
!! back to original unit cell.
!! Equivalent to $S*t(b)+tnons-x(a)=another$ $integer$ for $x(b)=x(inv(S))$.
!! For each symmetry operation, find the number of the position to
!! which each atom is sent in the unit cell by the INVERSE of the
!! symmetry operation inv(symrel); i.e. this is the atom which, when acted
!! upon by the given symmetry element isym, gets transformed into atom iatom.
!! This routine uses the fact that inv(symrel)=trans(symrec),
!! the inverse of the symmetry operation expressed in the basis of real
!! space primitive translations equals the transpose of the same symmetry
!! operation expressed in the basis of reciprocal space primitive transl.
!! $xred(nu,indsym(4,isym,ia))=symrec(mu,nu,isym)*(xred(mu,ia)-tnons(mu,isym))
!! - transl(mu)$ where $transl$ is also a set of integers and
!! where translation transl places coordinates within unit cell (note sign).
!! Note that symrec is the set of arrays which are actually input here.
!! These arrays have integer elements.
!! tnons is the nonsymmorphic translation or else is zero.
!! If nsym=1 (i.e. only the identity symmetry is present) then
!! indsym merely takes each atom into itself.
!! The array of integer translations "transl" gets included within array
!! "indsym" as seen below.
!!
!! COPYRIGHT
!! Copyright (C) 1998-2016 ABINIT group (DCA, XG, GMR)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! natom=number of atoms in cell.
!! nsym=number of space group symmetries.
!! symrec(3,3,nsym)=symmetries expressed in terms of their action on
!! reciprocal space primitive translations (integer).
!! tnons(3,nsym)=nonsymmorphic translations for each symmetry (would
!! be 0 0 0 each for a symmorphic space group)
!! typat(natom)=integer identifying type of atom.
!! xred(3,natom)=reduced coordinates of atoms in terms of real space
!! primitive translations
!! tolsym=tolerance for the symmetries
!!
!! OUTPUT
!! indsym(4,nsym,natom)=indirect indexing array described above: for each
!! isym,iatom, fourth element is label of atom into
!! which iatom is sent by INVERSE of symmetry operation
!! isym; first three elements are the primitive
!! translations which must be subtracted after the
!! transformation to get back to the original unit cell.
!!
!! PARENTS
!! get_npert_rbz,ingeo,initberry,m_ab7_symmetry,m_crystal,m_ddb,setsym
!! thmeig
!!
!! CHILDREN
!! symchk,wrtout
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine symatm(indsym,natom,nsym,symrec,tnons,tolsym,typat,xred)
use defs_basis
use m_errors
use m_profiling_abi
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symatm'
use interfaces_14_hidewrite
use interfaces_41_geometry, except_this_one => symatm
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: natom,nsym
real(dp), intent(in) :: tolsym
!arrays
integer,intent(in) :: symrec(3,3,nsym),typat(natom)
integer,intent(out) :: indsym(4,nsym,natom)
real(dp),intent(in) :: tnons(3,nsym),xred(3,natom)
!Local variables-------------------------------
!scalars
integer :: eatom,errout,iatom,ii,isym,mu
real(dp) :: difmax,err
character(len=500) :: message
!arrays
integer :: transl(3)
real(dp) :: difmin(3),tratom(3)
! *************************************************************************
err=zero
errout=0
do isym=1,nsym
do iatom=1,natom
do mu=1,3 ! Apply inverse transformation to original coordinates. Note transpose of symrec.
tratom(mu) = dble(symrec(1,mu,isym))*(xred(1,iatom)-tnons(1,isym))&
& +dble(symrec(2,mu,isym))*(xred(2,iatom)-tnons(2,isym))&
& +dble(symrec(3,mu,isym))*(xred(3,iatom)-tnons(3,isym))
end do
!
! Find symmetrically equivalent atom
call symchk(difmin,eatom,natom,tratom,transl,typat(iatom),typat,xred)
!
! Put information into array indsym: translations and label
indsym(1,isym,iatom)=transl(1)
indsym(2,isym,iatom)=transl(2)
indsym(3,isym,iatom)=transl(3)
indsym(4,isym,iatom)=eatom
!
! Keep track of maximum difference between transformed coordinates and
! nearest "target" coordinate
difmax=max(abs(difmin(1)),abs(difmin(2)),abs(difmin(3)))
err=max(err,difmax)
if (difmax>tolsym) then ! Print warnings if differences exceed tolerance
write(message, '(3a,i3,a,i6,a,i3,a,a,3es12.4,3a)' )&
& 'Trouble finding symmetrically equivalent atoms',ch10,&
& 'Applying inv of symm number',isym,' to atom number',iatom,' of typat',typat(iatom),ch10,&
& 'gives tratom=',tratom(1:3),'.',ch10,&
& 'This is further away from every atom in crystal than the allowed tolerance.'
MSG_WARNING(message)
write(message, '(a,3i3,a,a,3i3,a,a,3i3)' ) &
& ' The inverse symmetry matrix is',symrec(1,1:3,isym),ch10,&
& ' ',symrec(2,1:3,isym),ch10,&
& ' ',symrec(3,1:3,isym)
call wrtout(std_out,message,'COLL')
write(message, '(a,3f13.7)' )' and the nonsymmorphic transl. tnons =',(tnons(mu,isym),mu=1,3)
call wrtout(std_out,message,'COLL')
write(message, '(a,1p,3e11.3,a,a,i5)' ) &
& ' The nearest coordinate differs by',difmin(1:3),ch10,&
& ' for indsym(nearest atom)=',indsym(4,isym,iatom)
call wrtout(std_out,message,'COLL')
!
! Use errout to reduce volume of error diagnostic output
if (errout==0) then
write(message,'(6a)') ch10,&
& ' This indicates that when symatm attempts to find atoms symmetrically',ch10, &
& ' related to a given atom, the nearest candidate is further away than some',ch10,&
& ' tolerance. Should check atomic coordinates and symmetry group input data.'
call wrtout(std_out,message,'COLL')
errout=1
end if
end if !difmax>tol
end do !iatom
end do !isym
if (.FALSE.) then
do iatom=1,natom
write(message, '(a,i0,a)' )' symatm: atom number ',iatom,' is reached starting at atom'
call wrtout(std_out,message,'COLL')
do ii=1,(nsym-1)/24+1
if(natom<100)then
write(message, '(1x,24i3)' ) (indsym(4,isym,iatom),isym=1+(ii-1)*24,min(nsym,ii*24))
else
write(message, '(1x,24i6)' ) (indsym(4,isym,iatom),isym=1+(ii-1)*24,min(nsym,ii*24))
end if
call wrtout(std_out,message,'COLL')
end do
end do
end if
if (err>tolsym) then
write(message, '(1x,a,1p,e14.5,a,e12.4)' )'symatm: maximum (delta t)=',err,' is larger than tol=',tolsym
call wrtout(std_out,message,'COLL')
end if
!Stop execution if error is really big
if (err>0.01d0) then
write(message,'(5a)')&
& 'Largest error (above) is so large (0.01) that either input atomic coordinates (xred)',ch10,&
& 'are wrong or space group symmetry data is wrong.',ch10,&
& 'Action : correct your input file.'
MSG_ERROR(message)
end if
end subroutine symatm
!!***
v_sim-3.8.0/lib/plug-ins/abinit/symaxes.F90 0000664 0000000 0000000 00000030431 13701103005 0020351 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/symaxes
!! NAME
!! symaxes
!!
!! FUNCTION
!! Determines the type of symmetry operation, for
!! the proper symmetries 2,2_1,3,3_1,3_2,4,4_1,4_2,4_3,6,6_1,...6_5
!!
!! COPYRIGHT
!! Copyright (C) 2000-2016 ABINIT group (RC, XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! center=type of bravais lattice centering
!! center=0 no centering
!! center=-1 body-centered
!! center=-3 face-centered
!! center=1 A-face centered
!! center=2 B-face centered
!! center=3 C-face centered
!! iholohedry=type of holohedry
!! iholohedry=1 triclinic 1bar
!! iholohedry=2 monoclinic 2/m
!! iholohedry=3 orthorhombic mmm
!! iholohedry=4 tetragonal 4/mmm
!! iholohedry=5 trigonal 3bar m (rhombohedral Bravais latt)
!! iholohedry=6 hexagonal 6/mmm
!! iholohedry=7 cubic m3bar m
!! isym=number of the symmetry operation that is currently analyzed
!! isymrelconv=symrel matrix for the particular operation, in conv. axes
!! ordersym=order of the symmetry operation
!! tnons_order=order of the screw translation
!! trialt(3)=screw translation associated with the symmetry operation
!! in conventional axes (all components in the range ]-1/2,1/2] )
!!
!! OUTPUT
!! label=a user friendly label for the rotation
!! type_axis=type of the symmetry operation
!!
!! NOTES
!! It is assumed that the symmetry operations will be entered in the
!! symrel tnonsconv arrays, for the CONVENTIONAL cell.
!! For proper symmetries (rotations), the
!! associated translation is determined.
!!
!! There is a subtlety with translations associated with rotations :
!! all the rotations with axis
!! parallel to the one analysed do not all have the
!! same translation characteristics. This is clearly seen
!! in the extended Hermann-Mauguin symbols, see the international
!! table for crystallography, chapter 4.
!! In the treatment that we adopt, one will distinguish
!! the cases of primitive Bravais lattices, and centered
!! bravais lattices. In the latter case, in the present routine,
!! at the exception of the trigonal axis for the
!! cubic system, we explicitely generate the correct ratio of different
!! translations, so that their type can be explicitely assigned,
!! without confusion. By contrast, for primitive lattices,
!! the "tnons" that has been transmitted to the present routine
!! might be one of the few possible translations vectors,
!! nearly at random. We deal with this case by the explicit
!! examination of the system classes, and the identification
!! of such a possibility. In particular:
!! (1) for the trigonal axis in the rhombohedral Bravais lattice,
!! or in the cubic system, there is an equal number of 3, 3_1,
!! and 3_2 axes parallel to each other, in a cell that
!! is primitive (as well as conventional). In this particular case,
!! in the present
!! routine, all 3, 3_1 and 3_2 axes are assigned to be 3 axes,
!! independently of the centering.
!! (2) for the 4- or 6- axes, no confusion is possible :
!! in the primitive cell, there is only one possible translation,
!! while in the centered cells, the correct ratio of translation
!! vectors will be generated
!! (3) for the binary axes, there is no problem when the cell
!! is centered, but there are problems
!! (3a) for the tP Bravais lattice, for an axis in a tertiary direction,
!! (see the description of the lattice symmetry directions
!! table 2.4.1 of the international tables for crystallography),
!! where the family of axes is made equally of 2 and 2_1 axis.
!! In this case, we attribute the binary axis to the specific class
!! of "tertiary 2-axis". We keep track of the 2 or 2_1
!! characteristics of all other binary axes
!! (3b) for the tI Bravais lattice, in all the directions,
!! there is an equal number of 2 and 2_1 axes. We distinguish
!! the primary and secondary family from the tertiary family.
!! (3c) for the hP Bravais lattice, each binary axis can present
!! no translation or be a screw axis (in the same direction).
!! For primary axes, one need the "2" and "2_1" classification,
!! while for secondary and tertiary axes, the associated
!! translation vector will have not importance.
!! However, one will need to distinguish secondary from
!! tertiary, and these from primary axes.
!! So, this is the most complicated case, for binary axes,
!! with the following sets of binary axes : "2", "2_1",
!! "secondary 2" and "tertiary 2".
!! (3d) for the hR Bravais lattice, each binary axis can present
!! no translation or be a screw axis (in the same direction).
!! There is no distinction between tertiary axes and other, so that
!! we simply assign a binary axis to "2-axis"
!! (3e) for the cP lattice, the binary axes along tertiary directions
!! can also have different translation vectors, while for the primary
!! direction, there is no such ambiguity. So, we will attribute
!! tertiary 2 axis to the "tertiary 2-axis" set (there are always 6),
!! and attribute 2 and 2_1 primary axes to the corresponding sets.
!!
!! PARENTS
!! symcharac
!!
!! CHILDREN
!! wrtout
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine symaxes(center,iholohedry,isym,isymrelconv,label,ordersym,tnons_order,trialt,type_axis)
use defs_basis
use m_profiling_abi
use m_errors
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symaxes'
use interfaces_14_hidewrite
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: center,iholohedry,isym,ordersym,tnons_order
integer,intent(out) :: type_axis
character(len=128),intent(out) :: label
!arrays
integer,intent(in) :: isymrelconv(3,3)
real(dp),intent(in) :: trialt(3)
!Local variables-------------------------------
!scalars
logical,parameter :: verbose=.FALSE.
character(len=500) :: message
integer :: direction,directiontype
real(dp),parameter :: nzero=1.0d-6
!**************************************************************************
!DEBUG
!write(std_out,*)' symaxes : enter, isym=',isym
!write(std_out,*)' symaxes : iholohedry, ',iholohedry
!write(std_out,*)' symaxes : center, ',center
!stop
!ENDDEBUG
select case(ordersym)
case(2) ! point symmetry 2
! Must characterize directiontype for cP, tP, tI, and hP Bravais lattices
directiontype=1
if( iholohedry==4 .or. iholohedry==7) then ! tP or cP Bravais lattices
if(abs(isymrelconv(1,1))+ &
& abs(isymrelconv(2,2))+ &
& abs(isymrelconv(3,3)) ==1) directiontype=3
else if(iholohedry==6)then ! hP Bravais lattice
if(sum(isymrelconv(:,:))/=-1 )directiontype=2
if(sum(isymrelconv(:,:))==0 .or. sum(isymrelconv(:,:))==-3 )&
& directiontype=3
! directiontype=1 corresponds to a primary axis
! directiontype=2 corresponds to a tertiary axis
! directiontype=3 corresponds to a secondary axis
end if
! DEBUG
! write(std_out,*)' directiontype=',directiontype
! write(std_out,'(a,3i6)' )' isymrelconv(1:3)=',isymrelconv(:,1)
! write(std_out,'(a,3i6)' )' isymrelconv(4:6)=',isymrelconv(:,2)
! write(std_out,'(a,3i6)' )' isymrelconv(7:9)=',isymrelconv(:,3)
! write(std_out,'(a,i)' )' tnons_order=',tnons_order
! ENDDEBUG
! Now, classify the 2 axes
if(directiontype==2)then
type_axis=4 ! secondary 2 (only in the hP Bravais latt case)
write(label,'(a)') 'a secondary 2-axis '
else if(directiontype==3 .and. iholohedry==4)then
type_axis=21 ! tertiary 2
write(label,'(a)') 'a tertiary 2-axis '
else if(directiontype==3 .and. &
& center==0 .and. (iholohedry==6.or.iholohedry==7) )then
type_axis=21 ! tertiary 2
write(label,'(a)') 'a tertiary 2-axis '
else if(tnons_order==1 .or. (iholohedry==4 .and. center==-1) .or. &
& iholohedry==5)then
type_axis=9 ! 2
write(label,'(a)') 'a 2-axis '
else
type_axis=20 ! 2_1
write(label,'(a)') 'a 2_1-axis '
end if
case(3) ! point symmetry 3
if(tnons_order==1)then
type_axis=10 ! 3
write(label,'(a)') 'a 3-axis '
else if(iholohedry==5 .or. iholohedry==7)then
! This is a special situation : in the same family of parallel 3-axis,
! one will have an equal number of 3, 3_1 and 3_2 axes, so that
! it is non-sense to try to classify one of them.
type_axis=10 ! 3, 3_1 or 3_2, undistinguishable
write(label,'(a)') 'a 3, 3_1 or 3_2 axis '
else
! DEBUG
! write(std_out,*)'isymrelconv=',isymrelconv(:,:)
! write(std_out,*)'trialt=',trialt(:)
! ENDDEBUG
! Must recognize 3_1 or 3_2
if(isymrelconv(1,1)==0)then ! 3+
if(abs(trialt(3)-third) symbrav
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: msym,nsym
real(dp),intent(in) :: tolsym
character(len=5),intent(out) :: ptgroup
!arrays
integer,intent(in) :: symrel(3,3,msym)
integer,optional,intent(out) :: axis(3)
integer,intent(out) :: bravais(11)
real(dp),intent(in) :: rprimd(3,3)
!Local variables-------------------------------
!scalars
integer :: iaxis,ii,bravais1now,ideform,iholohedry,invariant,isym
integer :: jaxis,next_stage,nptsym,problem
real(dp) :: norm,scprod
character(len=500) :: message
!arrays
integer :: identity(3,3),axis_trial(3),hexa_axes(3,7),ortho_axes(3,13)
integer,allocatable :: ptsymrel(:,:,:),symrelconv(:,:,:)
real(dp) :: axes(3,3),axis_cart(3),axis_red(3)
real(dp) :: rprimdconv(3,3),rprimdtry(3,3),rprimdnow(3,3)
real(dp) :: rprimdconv_invt(3,3)
!**************************************************************************
identity(:,:)=0
identity(1,1)=1 ; identity(2,2)=1 ; identity(3,3)=1
ortho_axes(:,:)=0
ortho_axes(1,1)=1
ortho_axes(2,2)=1
ortho_axes(3,3)=1
ortho_axes(:,4)=(/0,1,1/)
ortho_axes(:,5)=(/1,0,1/)
ortho_axes(:,6)=(/1,1,0/)
ortho_axes(:,7)=(/0,1,-1/)
ortho_axes(:,8)=(/-1,0,1/)
ortho_axes(:,9)=(/1,-1,0/)
ortho_axes(:,10)=(/1,1,1/)
ortho_axes(:,11)=(/-1,1,1/)
ortho_axes(:,12)=(/1,-1,1/)
ortho_axes(:,13)=(/1,1,-1/)
hexa_axes(:,:)=0
hexa_axes(1,1)=1
hexa_axes(2,2)=1
hexa_axes(3,3)=1
hexa_axes(:,4)=(/1,-1,0/)
hexa_axes(:,5)=(/2,1,0/)
hexa_axes(:,6)=(/1,1,0/)
hexa_axes(:,7)=(/1,2,0/)
!Determine the point group from the list of symmetry operations.
!Also determine the holohedry, up to one undeterminacy : hR versus hP
call symptgroup(iholohedry,nsym,ptgroup,symrel)
!Loop over trial deformations
!This is needed in case the Bravais lattice determination from the lattice vectors
!has a higher holohedry than the real one, in which the symmetry
!operations for the atoms (or electric field, etc) are taken into account
iaxis=0
invariant=0
next_stage=0
rprimdnow(:,:)=rprimd(:,:)
rprimdtry(:,:)=rprimd(:,:)
ABI_ALLOCATE(symrelconv,(3,3,nsym))
!At most will have to try 65 deformations (13 axes, five stages)
do ideform=1,65
ABI_ALLOCATE(ptsymrel,(3,3,msym))
call symlatt(bravais,msym,nptsym,ptsymrel,rprimdtry,tolsym)
ABI_DEALLOCATE(ptsymrel)
! Examine the agreement with bravais(1)
! Warning : might change Bravais lattice hR to hP, if hexagonal axes
problem=0
select case (bravais(1))
case(7)
if(iholohedry<6)problem=1
if(iholohedry==6)problem=2
case(6)
if(iholohedry<4)problem=1
if(iholohedry==7 .or. iholohedry==4)problem=2
! Here, change hR into hP
if(iholohedry==5)iholohedry=6
case(5)
if(iholohedry<4)problem=1
if(iholohedry==7 .or. iholohedry==6 .or. iholohedry==4)problem=2
case(4)
if(iholohedry<4)problem=1
if(iholohedry>4)problem=2
case(3)
if(iholohedry<3)problem=1
if(iholohedry>3)problem=2
case(2)
if(iholohedry<2)problem=1
if(iholohedry>2)problem=2
case(1)
if(iholohedry>1)problem=2
end select
! This is the usual situation, in which the lattice belong to the same holohedry
! as the lattice+atoms (+electric field + ...)
if(problem==0)exit
if(problem==2)then
if(iaxis==0)then
write(message, '(3a,i3,3a,i3,7a)' )&
& 'The Bravais lattice determined only from the primitive',ch10,&
& 'vectors (rprim or angdeg), bravais(1)=',bravais(1),', is not compatible',ch10,&
& 'with the real one, iholohedry=',iholohedry,', obtained by taking into',ch10,&
& 'account the symmetry operations. This might be due to an insufficient',ch10,&
& 'number of digits in the specification of rprim (at least 10),',ch10,&
& 'or to an erroneous rprim or angdeg. If this is not the case, then ...'
MSG_BUG(message)
end if
if(iaxis==1)then
write(message, '(3a,3i3,2a,i3,2a,i3)' )&
& 'Could not succeed to determine the bravais lattice',ch10,&
& 'problem,iaxis,invariant=',problem,iaxis,invariant,ch10,&
& 'bravais(1)=',bravais(1),ch10,&
& 'iholohedry=',iholohedry
MSG_BUG(message)
end if
end if
if(problem==1)then ! One is left with the problem=1 case, basically iholohedry is lower than bravais(1)
if(iaxis==0)then
write(message, '(a,a,a,i3,a,a,a,i3,a,a,a)' )&
& 'The Bravais lattice determined only from the primitive',ch10,&
& 'vectors, bravais(1)=',bravais(1),', is more symmetric',ch10,&
& 'than the real one, iholohedry=',iholohedry,', obtained by taking into',ch10,&
& 'account the atomic positions. Start deforming the primitive vector set.'
MSG_COMMENT(message)
next_stage=1
else if(iaxis/=0)then
if(bravais(1) symcharac
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer, intent(in) :: determinant, center, iholohedry, isym
integer, intent(out) :: type_axis
character(len = 128), intent(out) :: label
!arrays
integer,intent(in) :: symrel(3,3)
real(dp),intent(in) :: tnons(3)
!Local variables-------------------------------
!scalars
logical,parameter :: verbose=.FALSE.
integer :: tnons_order, identified, ii, order, iorder
character(len=500) :: message
!arrays
integer :: identity(3,3),matrix(3,3),trial(3,3)
real(dp) :: reduced(3),trialt(3)
!**************************************************************************
identity(:,:)=0
identity(1,1)=1 ; identity(2,2)=1 ; identity(3,3)=1
trial(:,:)=identity(:,:)
matrix(:,:)=symrel(:,:)
order=0
do iorder=1,6
trial=matmul(matrix,trial)
if(sum((trial-identity)**2)==0)then
order=iorder
exit
end if
if(sum((trial+identity)**2)==0)then
order=iorder
exit
end if
end do
if(order==0)then
type_axis = -2
return
end if
!Determination of the characteristics of proper symmetries (rotations)
if(determinant==1)then
! Determine the translation vector associated to the rotations
! and its order : apply the symmetry operation
! then analyse the resulting vector.
identified=0
trialt(:)=zero
do ii=1,order
trialt(:)=matmul(symrel(:,:),trialt(:))+tnons(:)
end do
! Gives the associated translation, with components in the
! interval [-0.5,0.5] .
reduced(:)=trialt(:)-nint(trialt(:)-tol6)
if(sum(abs(reduced(:))) tolsym**2 ) cycle
end if
if (use_inversion==0) then
det=ptsymrel(1,1,isym)*ptsymrel(2,2,isym)*ptsymrel(3,3,isym)+&
& ptsymrel(2,1,isym)*ptsymrel(3,2,isym)*ptsymrel(1,3,isym)+&
& ptsymrel(1,2,isym)*ptsymrel(2,3,isym)*ptsymrel(3,1,isym) - &
& (ptsymrel(3,1,isym)*ptsymrel(2,2,isym)*ptsymrel(1,3,isym)+&
& ptsymrel(2,1,isym)*ptsymrel(1,2,isym)*ptsymrel(3,3,isym)+&
& ptsymrel(3,2,isym)*ptsymrel(2,3,isym)*ptsymrel(1,1,isym))
if(det==-1) cycle
end if
! jellium slab case:
if (jellslab/=0) then
! check whether symmetry operation produce a rotation only in the xy plane
if( ptsymrel(1,3,isym)/=0 .or. ptsymrel(2,3,isym)/=0 .or. &
& ptsymrel(3,1,isym)/=0 .or. ptsymrel(3,2,isym)/=0 ) cycle
! check whether symmetry operation does not change the z
if( ptsymrel(3,3,isym)/=1 ) cycle
end if
! Select a tentative set of associated translations
! First compute the symmetric of the first atom in the smallest class,
! using the point symmetry
iatom0=class(1,iclass0)
sxred0(:)=ptsymrel(:,1,isym)*xred(1,iatom0)+ &
& ptsymrel(:,2,isym)*xred(2,iatom0)+ &
& ptsymrel(:,3,isym)*xred(3,iatom0)
! From the set of possible images, deduce tentative translations,
! and magnetic factor then test whether it send each atom on a symmetric one
ntrial=0
do ii=1,natom0
iatom1=class(ii,iclass0)
! The tentative translation is found
trialnons(:)=xred(:,iatom1)-sxred0(:)
trialafm=1
if(abs(spinat(3,iatom1)-spinat(3,iatom0))>tolsym)trialafm=-1
if(sum(abs(spinat(:,iatom1)*trialafm-spinat(:,iatom0)))>tolsym)then
write(message,'(3a,3i5)')&
& 'Problem with matching the spin part within a class.',ch10,&
& 'isym,iatom0,iatom1=',isym,iatom0,iatom1
MSG_ERROR_CLASS(message, "TolSymError")
end if
! jellium slab case: check whether symmetry operation has no translational
! component along z
if( jellslab/=0 .and. abs(trialnons(3)) > tolsym ) cycle
trialok=1
! DEBUG
! write(std_out,*)' isym,trialnons(:),trialafm =',isym,trialnons(:),trialafm
! ENDDEBUG
! Loop over all classes, then all atoms in the class,
! to find whether they have a symmetric
do iclass=1,nclass
do jj=1,natomcl(iclass)
iatom2=class(jj,iclass)
! Generate the tentative symmetric position of iatom2
symxred2(:)=ptsymrel(:,1,isym)*xred(1,iatom2)+ &
& ptsymrel(:,2,isym)*xred(2,iatom2)+ &
& ptsymrel(:,3,isym)*xred(3,iatom2)+ trialnons(:)
! Generate the tentative symmetric spinat of iatom2
if (noncoll==0) then
symspinat2(:)=trialafm*spinat(:,iatom2)
else
symspinat2(:)=trialafm*(ptsymrel(:,1,isym)*spinatred(1,iatom2)+ &
& ptsymrel(:,2,isym)*spinatred(2,iatom2)+ &
& ptsymrel(:,3,isym)*spinatred(3,iatom2))
end if
if(present(nucdipmom)) then
! Generate the tentative symmetric nuclear dipole moment of iatom2
symnucdipmom2(:)=(ptsymrel(:,1,isym)*nucdipmom(1,iatom2)+ &
& ptsymrel(:,2,isym)*nucdipmom(2,iatom2)+ &
& ptsymrel(:,3,isym)*nucdipmom(3,iatom2))
end if
! DEBUG
! write(std_out,'(a,3f12.4,a,3f12.4)') ' Send atom at xred=',xred(:,iatom2),' to ',symxred2(:)
! ENDDEBUG
! Check whether there exists an atom of the same class at the
! same location, with the correct spinat and nuclear dipole moment
do kk=1,natomcl(iclass)
found3=1
iatom3=class(kk,iclass)
! Check the location
diff(:)=xred(:,iatom3)-symxred2(:)
diff(:)=diff(:)-nint(diff(:))
if( (diff(1)**2+diff(2)**2+diff(3)**2) > tolsym**2 )found3=0
! Check the spinat
if (noncoll==0) then
diff(:)=spinat(:,iatom3)-symspinat2(:)
else
diff(:)=spinatred(:,iatom3)-symspinat2(:)
end if
if( (diff(1)**2+diff(2)**2+diff(3)**2) > tolsym**2 )found3=0
if(present(nucdipmom)) then
! Check the nuclear dipole moment
diff(:) = nucdipmom(:,iatom3) - symnucdipmom2(:)
if(any(diff>tolsym))found3=0
end if
if(found3==1)exit
! End loop over iatom3
end do
if(found3==0)then
trialok=0
exit
end if
! End loop over iatom2
end do
if(trialok==0)exit
! End loop over all classes
end do
if(trialok==1)then
nsym=nsym+1
if(nsym>msym)then
write(message,'(3a,i0,4a)')&
& 'The number of symmetries (including non-symmorphic translations)',ch10,&
& 'is larger than maxnsym=',msym,ch10,&
& 'Action: increase maxnsym in the input, or take a cell that is primitive, ',ch10,&
& 'or at least smaller than the present one.'
MSG_ERROR(message)
end if
ntrial=ntrial+1
symrel(:,:,nsym)=ptsymrel(:,:,isym)
symafm(nsym)=trialafm
tnons(:,nsym)=trialnons(:)-nint(trialnons(:)-tolsym)
end if
! End the loop on tentative translations
end do
! End big loop over each symmetry operation of the Bravais lattice
end do
ABI_DEALLOCATE(class)
ABI_DEALLOCATE(natomcl)
ABI_DEALLOCATE(spinatcl)
ABI_DEALLOCATE(typecl)
if (noncoll==1) then
ABI_DEALLOCATE(spinatred)
end if
!DEBUG
!write(std_out,*)' symfind : exit, nsym=',nsym
!write(std_out,*)' symrel matrices, symafm and tnons are :'
!do isym=1,nsym
!write(std_out,'(i4,4x,3i4,2x,3i4,2x,3i4,4x,i4,4x,3f8.4)' )isym,symrel(:,:,isym),symafm(isym),tnons(:,isym)
!end do
!stop
!ENDDEBUG
end subroutine symfind
!!***
v_sim-3.8.0/lib/plug-ins/abinit/symlatt.F90 0000664 0000000 0000000 00000123342 13701103005 0020361 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/symlatt
!! NAME
!! symlatt
!!
!! FUNCTION
!! From the unit cell vectors (rprimd) and the corresponding metric tensor,
!! find the Bravais lattice and its symmetry operations (ptsymrel).
!! 1) Find the shortest possible primitive vectors for the lattice
!! 2) Determines the holohedral group of the lattice, and the
!! axes to be used for the conventional cell
!! (this is a delicate part, in which the centering of the
!! reduced cell must be taken into account)
!! The idea is to determine the basis vectors of the conventional
!! cell from the reduced cell basis vectors.
!! 3) Generate the symmetry operations of the holohedral group
!!
!! COPYRIGHT
!! Copyright (C) 2000-2016 ABINIT group (XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! msym=default maximal number of symmetries
!! rprimd(3,3)=dimensional primitive translations for real space (bohr)
!! tolsym=tolerance for the symmetries
!!
!! OUTPUT
!! bravais(11): bravais(1)=iholohedry
!! bravais(2)=center
!! bravais(3:11)=coordinates of rprim in the axes
!! of the conventional bravais lattice (*2 if center/=0)
!! nptsym=number of point symmetries of the Bravais lattice
!! ptsymrel(3,3,1:msym)= nptsym point-symmetry operations
!! of the Bravais lattice in real space in terms
!! of primitive translations.
!!
!! NOTES
!! WARNING: bravais(1) might be given a negative value in another
!! routine, if the cell is non-primitive.
!! The holohedral groups are numbered as follows
!! (see international tables for crystallography (1983), p. 13)
!! iholohedry=1 triclinic 1bar
!! iholohedry=2 monoclinic 2/m
!! iholohedry=3 orthorhombic mmm
!! iholohedry=4 tetragonal 4/mmm
!! iholohedry=5 trigonal 3bar m
!! iholohedry=6 hexagonal 6/mmm
!! iholohedry=7 cubic m3bar m
!! Centering
!! center=0 no centering
!! center=-1 body-centered
!! center=-3 face-centered
!! center=1 A-face centered
!! center=2 B-face centered
!! center=3 C-face centered
!!
!! PARENTS
!! ingeo,inqpt,m_ab7_symmetry,m_use_ga,symanal,symbrav,thmeig
!!
!! CHILDREN
!! holocell,matr3inv,smallprim,symrelrot,wrtout
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine symlatt(bravais,msym,nptsym,ptsymrel,rprimd,tolsym)
use defs_basis
use m_errors
use m_profiling_abi
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symlatt'
use interfaces_14_hidewrite
use interfaces_32_util
use interfaces_41_geometry, except_this_one => symlatt
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: msym
integer,intent(out) :: nptsym
real(dp),intent(in) :: tolsym
!arrays
integer,intent(out) :: bravais(11),ptsymrel(3,3,msym)
real(dp),intent(in) :: rprimd(3,3)
!Local variables-------------------------------
!scalars
integer,parameter :: mgen=4
integer :: center,fact,found,foundc,ia,ib,icase,igen,iholohedry,ii,index,isym
integer :: itrial,jj,jsym,ngen=0,orthogonal,sign12,sign13,sign23,sumsign
real(dp) :: determinant,norm2a,norm2b,norm2c,norm2trial,reduceda,reducedb,sca
real(dp) :: scalarprod,scb,trace,val
character(len=500) :: message
!arrays
integer,parameter :: list_holo(7)=(/7,6,4,3,5,2,1/)
integer :: ang90(3),equal(3),gen(3,3,mgen),gen2xy(3,3),gen2y(3,3),gen2z(3,3)
integer :: gen3(3,3),gen6(3,3),icoord(3,3),identity(3,3),nvecta(3),nvectb(3)
integer :: order(mgen)
real(dp) :: axes(3,3),axesinvt(3,3),cell_base(3,3),coord(3,3),metmin(3,3)
real(dp) :: minim(3,3),scprods(3,3),vecta(3),vectb(3),vectc(3),vin1(3),vin2(3),vext(3)
!**************************************************************************
identity(:,:)=0 ; identity(1,1)=1 ; identity(2,2)=1 ; identity(3,3)=1
nvecta(1)=2 ; nvectb(1)=3
nvecta(2)=1 ; nvectb(2)=3
nvecta(3)=1 ; nvectb(3)=2
!--------------------------------------------------------------------------
!Reduce the input vectors to a set of minimal vectors
call smallprim(metmin,minim,rprimd)
!DEBUG
!write(std_out,*)' symlatt : minim(:,1)=',minim(:,1)
!write(std_out,*)' symlatt : minim(:,2)=',minim(:,2)
!write(std_out,*)' symlatt : minim(:,3)=',minim(:,3)
!ENDDEBUG
!--------------------------------------------------------------------------
!Examine the angles and vector lengths
ang90(:)=0
if(metmin(1,2)**2 symptgroup
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nsym
integer,intent(out) :: iholohedry
character(len=5),intent(out) :: ptgroup
!arrays
integer,intent(in) :: symrel(3,3,nsym)
!Local variables-------------------------------
!scalars
integer :: inversion,iorder,isym
character(len=500) :: message
!arrays
integer :: identity(3,3),matrix(3,3),n_axes(-6:6),trial(3,3)
integer,allocatable :: determinant(:),order(:),root_invers(:)
character(len=2),allocatable :: ptsym(:)
!**************************************************************************
!DEBUG
!write(std_out,*)' symptgroup : enter'
!do isym=1,nsym
!write(std_out,'(i3,2x,9i3)' )isym,symrel(:,:,isym)
!end do
!ENDDEBUG
identity(:,:)=0
identity(1,1)=1 ; identity(2,2)=1 ; identity(3,3)=1
n_axes(:)=0
ABI_ALLOCATE(determinant,(nsym))
ABI_ALLOCATE(order,(nsym))
ABI_ALLOCATE(ptsym,(nsym))
ABI_ALLOCATE(root_invers,(nsym))
!Get the determinant
call symdet(determinant,nsym,symrel)
!Get the order of each the symmetry operation, as well as the maximal order
!Also, examine whether each symmetry operation is the inversion, or a root
!of the inversion (like -3)
!Finally, decide which kind of point symmetry operation it is
do isym=1,nsym
trial(:,:)=identity(:,:)
matrix(:,:)=symrel(:,:,isym)
order(isym)=0
root_invers(isym)=0
do iorder=1,6
trial=matmul(matrix,trial)
if(sum((trial-identity)**2)==0)then
order(isym)=iorder
exit
end if
if(sum((trial+identity)**2)==0)then
root_invers(isym)=iorder
if(iorder==1)inversion=isym
end if
end do
if(order(isym)==0)then
write(message, '(a,i0,a)' )' The symmetry operation number',isym,' is not a root of unity'
MSG_BUG(message)
end if
! determinant, order and root_invers are enough to determine the
! kind of symmetry operation
ptsym(isym)='no'
select case(order(isym))
case(1)
ptsym(isym)=' 1' ; n_axes(1)=n_axes(1)+1
case(2)
if(determinant(isym)== 1)then
ptsym(isym)=' 2' ; n_axes(2)=n_axes(2)+1
else if(determinant(isym)==-1 .and. root_invers(isym)==1)then
ptsym(isym)='-1' ; n_axes(-1)=n_axes(-1)+1
else if(determinant(isym)==-1 .and. root_invers(isym)==0)then
ptsym(isym)='-2' ; n_axes(-2)=n_axes(-2)+1
end if
case(3)
ptsym(isym)=' 3' ; n_axes(3)=n_axes(3)+1
case(4)
if(determinant(isym)== 1)then
ptsym(isym)=' 4' ; n_axes(4)=n_axes(4)+1
else if(determinant(isym)==-1)then
ptsym(isym)='-4' ; n_axes(-4)=n_axes(-4)+1
end if
case(6)
if(determinant(isym)== 1)then
ptsym(isym)=' 6' ; n_axes(6)=n_axes(6)+1
else if(determinant(isym)==-1 .and. root_invers(isym)==3)then
ptsym(isym)='-3' ; n_axes(-3)=n_axes(-3)+1
else if(determinant(isym)==-1 .and. root_invers(isym)==0)then
ptsym(isym)='-6' ; n_axes(-6)=n_axes(-6)+1
end if
end select
if(ptsym(isym)=='no')then
write(message,'(a,i4,a,a,a,i4,a,a,i4,a,a,i4)' )&
& 'The symmetry operation number',isym,' could not be identified',ch10,&
& 'order(isym) =',order(isym),ch10,&
& 'determinant(isym)=',determinant(isym),ch10,&
& 'root_invers(isym)=',root_invers(isym)
MSG_BUG(message)
end if
end do
iholohedry=0
if (sum((n_axes-(/0,0,0,0,0,0, 0 ,1,0,0,0,0,0/))**2)==0)then
ptgroup=' 1' ; iholohedry=1
else if(sum((n_axes-(/0,0,0,0,0,1, 0 ,1,0,0,0,0,0/))**2)==0)then
ptgroup=' -1' ; iholohedry=1
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,1,0,0,0,0/))**2)==0)then
ptgroup=' 2' ; iholohedry=2
else if(sum((n_axes-(/0,0,0,0,1,0, 0 ,1,0,0,0,0,0/))**2)==0)then
ptgroup=' -2' ; iholohedry=2
else if(sum((n_axes-(/0,0,0,0,1,1, 0 ,1,1,0,0,0,0/))**2)==0)then
ptgroup=' 2/m' ; iholohedry=2
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,3,0,0,0,0/))**2)==0)then
ptgroup=' 222' ; iholohedry=3
else if(sum((n_axes-(/0,0,0,0,2,0, 0 ,1,1,0,0,0,0/))**2)==0)then
ptgroup=' mm2' ; iholohedry=3
else if(sum((n_axes-(/0,0,0,0,3,1, 0 ,1,3,0,0,0,0/))**2)==0)then
ptgroup=' mmm' ; iholohedry=3
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,1,0,2,0,0/))**2)==0)then
ptgroup=' 4' ; iholohedry=4
else if(sum((n_axes-(/0,0,2,0,0,0, 0 ,1,1,0,0,0,0/))**2)==0)then
ptgroup=' -4' ; iholohedry=4
else if(sum((n_axes-(/0,0,2,0,1,1, 0 ,1,1,0,2,0,0/))**2)==0)then
ptgroup=' 4/m' ; iholohedry=4
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,5,0,2,0,0/))**2)==0)then
ptgroup=' 422' ; iholohedry=4
else if(sum((n_axes-(/0,0,0,0,4,0, 0 ,1,1,0,2,0,0/))**2)==0)then
ptgroup=' 4mm' ; iholohedry=4
else if(sum((n_axes-(/0,0,2,0,2,0, 0 ,1,3,0,0,0,0/))**2)==0)then
ptgroup=' -42m' ; iholohedry=4
else if(sum((n_axes-(/0,0,2,0,5,1, 0 ,1,5,0,2,0,0/))**2)==0)then
ptgroup='4/mmm' ; iholohedry=4
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,0,2,0,0,0/))**2)==0)then
ptgroup=' 3' ; iholohedry=5
else if(sum((n_axes-(/0,0,0,2,0,1, 0 ,1,0,2,0,0,0/))**2)==0)then
ptgroup=' -3' ; iholohedry=5
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,3,2,0,0,0/))**2)==0)then
ptgroup=' 32' ; iholohedry=5
else if(sum((n_axes-(/0,0,0,0,3,0, 0 ,1,0,2,0,0,0/))**2)==0)then
ptgroup=' 3m' ; iholohedry=5
else if(sum((n_axes-(/0,0,0,2,3,1, 0 ,1,3,2,0,0,0/))**2)==0)then
ptgroup=' -3m' ; iholohedry=5
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,1,2,0,0,2/))**2)==0)then
ptgroup=' 6' ; iholohedry=6
else if(sum((n_axes-(/2,0,0,0,1,0, 0 ,1,0,2,0,0,0/))**2)==0)then
ptgroup=' -6' ; iholohedry=6
else if(sum((n_axes-(/2,0,0,2,1,1, 0 ,1,1,2,0,0,2/))**2)==0)then
ptgroup=' 6/m' ; iholohedry=6
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,7,2,0,0,2/))**2)==0)then
ptgroup=' 622' ; iholohedry=6
else if(sum((n_axes-(/0,0,0,0,6,0, 0 ,1,1,2,0,0,2/))**2)==0)then
ptgroup=' 6mm' ; iholohedry=6
else if(sum((n_axes-(/2,0,0,0,4,0, 0 ,1,3,2,0,0,0/))**2)==0)then
ptgroup=' -62m' ; iholohedry=6
else if(sum((n_axes-(/2,0,0,2,7,1, 0 ,1,7,2,0,0,2/))**2)==0)then
ptgroup='6/mmm' ; iholohedry=6
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,3,8,0,0,0/))**2)==0)then
ptgroup=' 23' ; iholohedry=7
else if(sum((n_axes-(/0,0,0,8,3,1, 0 ,1,3,8,0,0,0/))**2)==0)then
ptgroup=' m-3' ; iholohedry=7
else if(sum((n_axes-(/0,0,0,0,0,0, 0 ,1,9,8,6,0,0/))**2)==0)then
ptgroup=' 432' ; iholohedry=7
else if(sum((n_axes-(/0,0,6,0,6,0, 0 ,1,3,8,0,0,0/))**2)==0)then
ptgroup=' -43m' ; iholohedry=7
else if(sum((n_axes-(/0,0,6,8,9,1, 0 ,1,9,8,6,0,0/))**2)==0)then
ptgroup=' m-3m' ; iholohedry=7
end if
if(iholohedry==0)then
MSG_ERROR_CLASS('Could not find the point group', "TolSymError")
end if
!DEBUG
!do isym=1,nsym
!write(std_out,'(a,3i5)' )&
!& ' symptgroup : isym,determinant,order=',isym,determinant(isym),order(isym)
!end do
!write(std_out,'(a,13i3)' )' symptgroup : n_axes(-6:6)=',n_axes(-6:6)
!write(std_out,*)' iholohedry, ptgroup=',iholohedry,',',ptgroup
!ENDDEBUG
ABI_DEALLOCATE(determinant)
ABI_DEALLOCATE(order)
ABI_DEALLOCATE(ptsym)
ABI_DEALLOCATE(root_invers)
end subroutine symptgroup
!!***
v_sim-3.8.0/lib/plug-ins/abinit/symrelrot.F90 0000664 0000000 0000000 00000006474 13701103005 0020732 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/symrelrot
!! NAME
!! symrelrot
!!
!! FUNCTION
!! Transform the symmetry matrices symrel expressed in the coordinate system rprimd,
!! to symmetry matrices symrel expressed in the new coordinate system rprimd_new
!!
!! COPYRIGHT
!! Copyright (C) 2000-2016 ABINIT group (XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! nsym=number of symmetries
!! rprimd(3,3)=dimensional primitive translations for real space (bohr)
!! rprimd_new(3,3)=new dimensional primitive translations for real space (bohr)
!!
!! OUTPUT
!! (see side effects)
!!
!! SIDE EFFECTS
!! Input/Output
!! symrel(3,3,nsym)=symmetry operations in real space in terms
!! of primitive translations rprimd at input and rprimd_new at output
!!
!! PARENTS
!! ingeo,m_esymm,symbrav,symlatt,symspgr
!!
!! CHILDREN
!! matr3inv
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine symrelrot(nsym,rprimd,rprimd_new,symrel,tolsym)
use defs_basis
use m_errors
use m_profiling_abi
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symrelrot'
use interfaces_32_util
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nsym
real(dp),intent(in) :: tolsym
!arrays
integer,intent(inout) :: symrel(3,3,nsym)
real(dp),intent(in) :: rprimd(3,3),rprimd_new(3,3)
!Local variables-------------------------------
!scalars
integer :: ii,isym,jj
real(dp) :: val
character(len=500) :: message
!arrays
real(dp) :: coord(3,3),coordinvt(3,3),matr1(3,3),matr2(3,3),rprimd_invt(3,3)
!**************************************************************************
!Compute the coordinates of rprimd_new in the system defined by rprimd(:,:)
call matr3inv(rprimd,rprimd_invt)
do ii=1,3
coord(:,ii)=rprimd_new(1,ii)*rprimd_invt(1,:)+ &
& rprimd_new(2,ii)*rprimd_invt(2,:)+ &
& rprimd_new(3,ii)*rprimd_invt(3,:)
end do
!Transform symmetry matrices in the system defined by rprimd_new
call matr3inv(coord,coordinvt)
do isym=1,nsym
do ii=1,3
matr1(:,ii)=symrel(:,1,isym)*coord(1,ii)+&
& symrel(:,2,isym)*coord(2,ii)+&
& symrel(:,3,isym)*coord(3,ii)
end do
do ii=1,3
matr2(:,ii)=coordinvt(1,:)*matr1(1,ii)+&
& coordinvt(2,:)*matr1(2,ii)+&
& coordinvt(3,:)*matr1(3,ii)
end do
! Check that the new symmetry matrices are made of integers, and store them
do ii=1,3
do jj=1,3
val=matr2(ii,jj)
! Need to allow for twice tolsym, in case of centered Bravais lattices (but do it for all lattices ...)
if(abs(val-nint(val))>two*tolsym)then
write(message,'(2a,a,i3,a,a,3es14.6,a,a,3es14.6,a,a,3es14.6)')&
& 'One of the components of symrel is non-integer,',ch10,&
& ' for isym=',isym,ch10,&
& ' symrel=',matr2(:,1),ch10,&
& ' ',matr2(:,2),ch10,&
& ' ',matr2(:,3)
MSG_ERROR_CLASS(message, "TolSymError")
end if
symrel(ii,jj,isym)=nint(val)
end do
end do
! End loop isym
end do
end subroutine symrelrot
!!***
v_sim-3.8.0/lib/plug-ins/abinit/symspgr.F90 0000664 0000000 0000000 00000037046 13701103005 0020375 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/symspgr
!! NAME
!! symspgr
!!
!! FUNCTION
!! Using the type of each symmetry operation (found in symplanes.f and symaxes.f):
!! proper symmetries 1,2,2_1,3,3_1,3_2,4,4_1,4_2,4_3,6,6_1,...6_5
!! improper symmetries -1,m,a,b,c,d,n,g,-3,-4,-6 ,
!! build an array with the number of such operations. then, call symlist.f to identify the space group.
!! The identification is not unambiguous still ...
!!
!! COPYRIGHT
!! Copyright (C) 2000-2016 ABINIT group (RC, XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! bravais(11): bravais(1)=iholohedry
!! bravais(2)=center
!! bravais(3:11)=coordinates of rprimd in the axes
!! of the conventional bravais lattice (*2 if center/=0)
!! nsym=actual number of symmetries
!! symrel(3,3,nsym)= nsym symmetry operations in real space in terms
!! of primitive translations
!! tnons(3,nsym)=nonsymmorphic translations for each symmetry (would
!! be 0 0 0 each for a symmorphic space group)
!!
!! OUTPUT
!! spgroup=symmetry space group number
!!
!! NOTES
!! It is assumed that the symmetry operations will be entered in the
!! symrel tnons arrays, for the PRIMITIVE cell. The matrix of transformation
!! from the primitive cell to the conventional cell is described
!! in the array "bravais" (see symlatt.F90).
!! The present routine first make the transformation from the
!! primitive coordinates to the conventional ones, then eventually
!! generate additional symmetries, taking into account the
!! centering translations.
!! Then, the order and determinant of each symmetry operation
!! is determined.
!!
!! For proper symmetries (rotations), the
!! associated translation is also determined.
!! However, left or right handed screw rotations are
!! not (presently) distinguished, and will be attributed equally
!! to left or right.
!!
!! For the detailed description of the labelling of the axes,
!! see symaxes.f and symplanes.f
!!
!! PARENTS
!! symanal
!!
!! CHILDREN
!! spgdata,symcharac,symdet,symlist_bcc,symlist_fcc,symlist_others
!! symlist_prim,symrelrot,wrtout,xred2xcart
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine symspgr(bravais,nsym,spgroup,symrel,tnons,tolsym)
use defs_basis
use m_errors
use m_profiling_abi
use m_numeric_tools, only : OPERATOR(.x.)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'symspgr'
use interfaces_14_hidewrite
use interfaces_41_geometry, except_this_one => symspgr
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: nsym
integer,intent(out) :: spgroup
real(dp),intent(in) :: tolsym
!arrays
integer,intent(in) :: bravais(11),symrel(3,3,nsym)
real(dp),intent(inout) :: tnons(3,nsym)
!Local variables-------------------------------
!scalars
! logical,parameter :: verbose=.FALSE.
integer :: additional_info,brvltt,center,direction=0,found,iholohedry,ii
integer :: ishift,isym,jj,nshift,nsymconv,spgaxor,spgorig,sporder
character(len=1) :: brvsb
character(len=15) :: intsb,ptintsb,ptschsb,schsb
character(len=35) :: intsbl
character(len=500) :: message
character(len = 128) :: label
!arrays
integer :: n_axes(31),n_axest(31),prime(5),test_direction(3),symrel_uni(3,3)
integer :: uniaxis(3),uniaxis_try(3)
integer,allocatable :: determinant(:),symrelconv(:,:,:),t_axes(:)
real(dp) :: axes(3,3),rprimdconv(3,3),trialt(3),vect(3,3)
real(dp),allocatable :: shift(:,:),tnonsconv(:,:)
!**************************************************************************
DBG_ENTER("COLL")
!Initialize brvltt, from bravais(2) and bravais(1)
center=bravais(2)
iholohedry=bravais(1)
brvltt=1
if(center==-1)brvltt=2 ! Inner centering
if(center==-3)brvltt=3 ! Face centering
if(center==1)brvltt=5 ! A-Face centering
if(center==2)brvltt=6 ! B-Face centering
if(center==3)brvltt=4 ! C-Face centering
if(iholohedry==5)brvltt=7 ! Rhombohedral
!Produce the symmetry operations, in the axis of the conventional cell
nsymconv=nsym
if(center/=0)nsymconv=2*nsymconv
if(center==-3)nsymconv=4*nsym
ABI_ALLOCATE(symrelconv,(3,3,nsymconv))
ABI_ALLOCATE(tnonsconv,(3,nsymconv))
!Produce symrel and tnons in conventional axes,
!name them symrelconv and tnonsconv
rprimdconv(:,1)=bravais(3:5)
rprimdconv(:,2)=bravais(6:8)
rprimdconv(:,3)=bravais(9:11)
if(center/=0)rprimdconv(:,:)=rprimdconv(:,:)*half
axes(:,:)=zero
axes(1,1)=one ; axes(2,2)=one ; axes(3,3)=one
symrelconv(:,:,1:nsym)=symrel(:,:,1:nsym)
!Note that the number of symmetry operations is still nsym
call symrelrot(nsym,rprimdconv,axes,symrelconv,tolsym)
call xred2xcart(nsym,rprimdconv,tnonsconv,tnons)
!Gives the associated translation, with components in the
!interval ]-0.5,0.5] .
tnonsconv(:,1:nsym)=tnonsconv(:,1:nsym)-nint(tnonsconv(:,1:nsym)-tol6)
!If the Bravais lattice is centered, duplicate or quadruplicate
!the number of symmetry operations, using the Bravais
!lattice shifts
nshift=1
if(center/=0)nshift=2
if(center==-3)nshift=4
ABI_ALLOCATE(shift,(3,nshift))
shift(:,1)=zero
if(center/=0 .and. center/=-3)then
shift(:,2)=half
if(center==1)shift(1,2)=zero
if(center==2)shift(2,2)=zero
if(center==3)shift(3,2)=zero
else if(center==-3)then
shift(:,2)=half ; shift(1,2)=zero
shift(:,3)=half ; shift(2,3)=zero
shift(:,4)=half ; shift(3,4)=zero
end if ! center/=0 or -3
if(nshift/=1)then
do ishift=2,nshift
symrelconv(:,:,(ishift-1)*nsym+1:ishift*nsym)=symrelconv(:,:,1:nsym)
do isym=1,nsym
tnonsconv(:,(ishift-1)*nsym+isym)=tnonsconv(:,isym)+shift(:,ishift)
end do
end do ! ishift
end if ! nshift/=1
!At this stage, all the symmetry operations are available,
!expressed in the conventional axis, and also include
!the Bravais lattive translations, and associated operations...
n_axes(:)=0
ABI_ALLOCATE(determinant,(nsymconv))
!Get the determinant
call symdet(determinant,nsymconv,symrelconv)
!Get the order of each the symmetry operation, as well as the maximal order
!Also, examine whether each symmetry operation is the inversion, or a root
!of the inversion (like -3)
!Decide which kind of point symmetry operation it is
!Finally assign tnonsconv order and decide the space symmetry operation
ABI_ALLOCATE(t_axes,(nsymconv))
do isym=1,nsymconv
call symcharac(center, determinant(isym), iholohedry, isym, label, &
symrelconv(:,:,isym), tnonsconv(:,isym), t_axes(isym))
if (t_axes(isym) == -1) then
write(message, '(a,a,i3,a,3(a,3i4,a),a,3es22.12,a,a,3es22.12)' )ch10,&
& ' symspgr : problem with isym=',isym,ch10,&
& ' symrelconv(:,1,isym)=',symrelconv(:,1,isym),ch10,&
& ' symrelconv(:,2,isym)=',symrelconv(:,2,isym),ch10,&
& ' symrelconv(:,3,isym)=',symrelconv(:,3,isym),ch10,&
& ' tnonsconv(:,isym)=',tnonsconv(:,isym),ch10,&
& ' trialt(:)=',trialt(:)
call wrtout(std_out,message,'COLL')
write(message, '(a,i4,2a)' )&
& 'The space symmetry operation number',isym,ch10,&
& 'is not a (translated) root of unity'
MSG_BUG(message)
else if (t_axes(isym) == -2) then
write(message, '(a,i0,a)' )'The symmetry operation number ',isym,' is not a root of unity'
MSG_BUG(message)
end if
n_axes(t_axes(isym))=n_axes(t_axes(isym))+1
end do ! isym=1,nsymconv
if (sum(n_axes)-nsymconv/=0) then
write(message, '(7a)' )&
& 'Not all the symmetries have been recognized. ',ch10,&
& 'This might be due either to an error in the input file',ch10,&
& 'or to a BUG in ABINIT',ch10,&
& 'Please contact the ABINIT group.'
MSG_WARNING(message)
end if
!DEBUG
!write(std_out,*)' symspgr : brvltt,nsymconv=',brvltt,nsymconv
!write(std_out,*)' n_axes(1:10)=',n_axes(1:10)
!write(std_out,*)' n_axes(11:20)=',n_axes(11:20)
!write(std_out,*)' n_axes(21:31)=',n_axes(21:31)
!ENDDEBUG
!Treat cases in which the space group cannot be identified on the
!basis of n_axes one need additional informations
if(brvltt==1)then
! If the bravais lattice is primitive
if(nsymconv==4)then
n_axest=(/0,0,0,0,0,0,0,1,1,0, 0,0,0,0,0,2,0,0,0,0, 0,0,0,0,0,0,0,0,0,0,0/)
if(sum((n_axes-n_axest)**2)==0)then ! Spgroup 27 (Pcc2) or 32 (Pba2)
write(std_out,*)' symspgr: 27 or 32'
additional_info=2
! Select binary axis
do isym=1,nsymconv
if(t_axes(isym)==8)then
! Find direction of binary axis
if(symrelconv(1,1,isym)==1)direction=1
if(symrelconv(2,2,isym)==1)direction=2
if(symrelconv(3,3,isym)==1)direction=3
end if
end do
! Examine the projection of the translation vector of the a, b or c mirror planes
! onto the binary axis
do isym=1,nsymconv
if(t_axes(isym)==16)then
if(abs(tnonsconv(direction,isym))>tol8)additional_info=1
end if
end do
end if
else if(nsymconv==8)then
n_axest=(/0,0,0,0,1,0,0,1,1,0, 0,0,0,0,1,2,0,0,0,2, 0,0,0,0,0,0,0,0,0,0,0/)
if(sum((n_axes-n_axest)**2)==0)then ! Spgroup 55 (Pbam) or 57 (Pbcm)
write(std_out,*)' symspgr: 55 or 57'
additional_info=1
! Select mirror plane m
do isym=1,nsymconv
if(t_axes(isym)==15)then
! Find direction of mirror plane
if(symrelconv(1,1,isym)==-1)direction=1
if(symrelconv(2,2,isym)==-1)direction=2
if(symrelconv(3,3,isym)==-1)direction=3
end if
end do
! Examine the projection of the translation vector of the a, b, or c mirror planes
! onto the binary axis
do isym=1,nsymconv
if(t_axes(isym)==16)then
if(abs(tnonsconv(direction,isym))>tol8)additional_info=2
end if
end do
end if
n_axest=(/0,0,0,0,1,0,0,1,1,0, 0,0,0,0,0,2,0,1,0,2, 0,0,0,0,0,0,0,0,0,0,0/)
if(sum((n_axes-n_axest)**2)==0)then ! Spgroup 56 (Pccn) or 60 (Pbcn)
write(std_out,*)' symspgr: 56 or 60'
additional_info=1
! Select mirror plane n
do isym=1,nsymconv
if(t_axes(isym)==18)then
! Find direction of mirror plane
if(symrelconv(1,1,isym)==-1)direction=1
if(symrelconv(2,2,isym)==-1)direction=2
if(symrelconv(3,3,isym)==-1)direction=3
end if
end do
! Examine the projection of the translation vector of the a, b, or c mirror planes
! onto the binary axis
do isym=1,nsymconv
if(t_axes(isym)==16)then
if(abs(tnonsconv(direction,isym))0) dd=displs(1)/sz1
cc=size(xval,2);if (size(recvcounts)>0) cc=recvcounts(1)/sz1
recvbuf(:,dd+1:dd+cc)=xval(:,1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_allgatherv_int2d
!!***
!!****f* ABINIT/xmpi_allgatherv_int
!! NAME
!! xmpi_allgatherv_int
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: one-dimensional integer arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! PARENTS
!!
!! CHILDREN
!! xmpi_allgatherv
!!
!! SOURCE
subroutine xmpi_allgatherv_int(xval,nelem,recvbuf,recvcounts,displs,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_allgatherv_int'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(in) :: xval(:)
integer, DEV_CONTARRD intent(inout) :: recvbuf(:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: cc,dd
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_ALLGATHERV(xval,nelem,MPI_INTEGER,recvbuf,recvcounts,displs,&
& MPI_INTEGER,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
dd=0;if (size(displs)>0) dd=displs(1)
cc=size(xval);if (size(recvcounts)>0) cc=recvcounts(1)
recvbuf(dd+1:dd+cc)=xval(1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_allgatherv_int
!!***
!!****f* ABINIT/xmpi_allgatherv_int1_dp1
!! NAME
!! xmpi_allgatherv_int1_dp1
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target : one-dimensional integer arrray and one-dimensionnal dp array
!!
!! INPUTS
!! buf_int=buffer integer array that is going to be gathered
!! buf_int_size=size of buf_int array
!! buf_dp=buffer dp array that is going to be gathered
!! buf_dp_size=size of buf_dp array
!! spaceComm=MPI communicator
!!
!! OUTPUT
!! buf_int_all=buffer integer array gathered
!! buf_int_size_all=size of buffer integer array gathered
!! buf_dp_all=buffer dp array gathered
!! buf_dp_size_all=size of buffer dp array gathered
!! ier=exit status, a non-zero value meaning there is an error
!!
!! PARENTS
!!
!! CHILDREN
!! xmpi_allgatherv
!!
!! SOURCE
subroutine xmpi_allgatherv_int1_dp1(buf_int,buf_int_size,buf_dp,buf_dp_size,&
& buf_int_all,buf_int_size_all,buf_dp_all,buf_dp_size_all,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_allgatherv_int1_dp1'
!End of the abilint section
implicit none
!Arguments-------------------------
!scalars
integer,intent(in) :: buf_dp_size,buf_int_size,spaceComm
integer,intent(out) :: buf_dp_size_all,buf_int_size_all,ier
!arrays
integer, intent(in) :: buf_int(:)
integer,allocatable,target,intent(out) :: buf_int_all(:)
real(dp),intent(in) :: buf_dp(:)
real(dp),allocatable,target,intent(out) :: buf_dp_all(:)
!Local variables--------------
!scalars
integer :: buf_pack_size,ierr,ii,iproc,istart_dp,istart_int,lg,lg1,lg2,lg_dp,lg_int
integer :: n1,nproc,position,totalbufcount
logical,parameter :: use_pack=.false.
!arrays
integer :: buf_size(2),pos(3)
integer ,allocatable :: buf_int_size1(:),buf_dp_size1(:)
integer,allocatable :: count_dp(:),count_int(:),count_size(:),counts(:)
integer,allocatable :: disp_dp(:),disp_int(:),displ(:),displ_dp(:),displ_int(:)
integer,allocatable :: pos_all(:)
integer,pointer :: outbuf_int(:)
real(dp),pointer:: outbuf_dp(:)
character,allocatable :: buf_pack(:),buf_pack_tot(:)
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm/=MPI_COMM_SELF.and.spaceComm/=MPI_COMM_NULL) then
nproc=xmpi_comm_size(spaceComm)
!First version: using 2 allgather (one for ints, another for reals)
!------------------------------------------------------------------
if (.not.use_pack) then
! Prepare communications
ABI_ALLOCATE(count_int,(nproc))
ABI_ALLOCATE(disp_int,(nproc))
ABI_ALLOCATE(count_dp,(nproc))
ABI_ALLOCATE(disp_dp,(nproc))
ABI_ALLOCATE(count_size,(2*nproc))
buf_size(1)=buf_int_size; buf_size(2)=buf_dp_size
call xmpi_allgather(buf_size,2,count_size,spaceComm,ier)
do iproc=1,nproc
count_int(iproc)=count_size(2*iproc-1)
count_dp(iproc)=count_size(2*iproc)
end do
disp_int(1)=0;disp_dp(1)=0
do ii=2,nproc
disp_int(ii)=disp_int(ii-1)+count_int(ii-1)
disp_dp (ii)=disp_dp (ii-1)+count_dp (ii-1)
end do
buf_int_size_all=sum(count_int)
buf_dp_size_all =sum(count_dp)
ABI_STAT_ALLOCATE(buf_int_all,(buf_int_size_all), ier)
if (ier/=0) call xmpi_abort(msg='error allocating buf_int_all in xmpi_allgatherv')
ABI_STAT_ALLOCATE(buf_dp_all ,(buf_dp_size_all), ierr)
if (ier/=0) call xmpi_abort(msg='error allocating buf_dp_all in xmpi_allgatherv')
! Communicate (one call for integers, one call for reals)
call xmpi_allgatherv(buf_int,buf_int_size,buf_int_all,count_int,disp_int,spaceComm,ierr)
call xmpi_allgatherv(buf_dp,buf_dp_size,buf_dp_all,count_dp,disp_dp,spaceComm,ierr)
! Release the memory
ABI_DEALLOCATE(count_int)
ABI_DEALLOCATE(disp_int)
ABI_DEALLOCATE(count_dp)
ABI_DEALLOCATE(disp_dp)
ABI_DEALLOCATE(count_size)
!2nd version: using 1 allgather (with MPI_PACK)
!-----------------------------------------------------------------
else
! Compute size of message
call MPI_PACK_SIZE(buf_int_size,MPI_INTEGER,spaceComm,lg1,ier)
call MPI_PACK_SIZE(buf_dp_size,MPI_DOUBLE_PRECISION,spaceComm,lg2,ier)
lg=lg1+lg2
! Pack data to be sent
position=0 ; buf_pack_size=lg1+lg2
ABI_ALLOCATE(buf_pack,(buf_pack_size))
call MPI_PACK(buf_int,buf_int_size,MPI_INTEGER,buf_pack,buf_pack_size,position,spaceComm,ier)
call MPI_PACK(buf_dp,buf_dp_size,MPI_DOUBLE_PRECISION,buf_pack,buf_pack_size,position,spaceComm,ier)
! Gather size of all packed messages
ABI_ALLOCATE(pos_all,(nproc*3))
ABI_ALLOCATE(counts,(nproc))
ABI_ALLOCATE(buf_int_size1,(nproc))
ABI_ALLOCATE(buf_dp_size1,(nproc))
ABI_ALLOCATE(displ,(nproc))
ABI_ALLOCATE(displ_int,(nproc))
ABI_ALLOCATE(displ_dp,(nproc))
pos(1)=position;pos(2)=buf_int_size;pos(3)=buf_dp_size
call MPI_ALLGATHER(pos,3,MPI_INTEGER,pos_all,3,MPI_INTEGER,spaceComm,ier)
ii=1
do iproc=1,nproc
counts(iproc)=pos_all(ii);ii=ii+1
buf_int_size1(iproc)=pos_all(ii);ii=ii+1
buf_dp_size1(iproc)=pos_all(ii);ii=ii+1
end do
displ(1)=0 ; displ_int(1)=0 ; displ_dp(1)=0
do iproc=2,nproc
displ(iproc)=displ(iproc-1)+counts(iproc-1)
displ_int(iproc)=displ_int(iproc-1)+buf_int_size1(iproc-1)
displ_dp(iproc)=displ_dp(iproc-1)+buf_dp_size1(iproc-1)
end do
totalbufcount=displ(nproc)+counts(nproc)
ABI_STAT_ALLOCATE(buf_pack_tot,(totalbufcount), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating totalbufcount in xmpi_allgatherv')
buf_int_size_all=sum(buf_int_size1)
buf_dp_size_all=sum(buf_dp_size1)
ABI_STAT_ALLOCATE(buf_int_all,(buf_int_size_all), ier)
if (ier/=0) call xmpi_abort(msg='error allocating buf_int_all in xmpi_allgatherv')
ABI_STAT_ALLOCATE(buf_dp_all,(buf_dp_size_all), ier)
if (ier/=0) call xmpi_abort(msg='error allocating buf_dp_size_all in xmpi_allgatherv')
! Gather all packed messages
call MPI_ALLGATHERV(buf_pack,position,MPI_PACKED,buf_pack_tot,counts,displ,MPI_PACKED,spaceComm,ier)
position=0
do iproc=1,nproc
lg_int=buf_int_size1(iproc); lg_dp=buf_dp_size1(iproc)
istart_int=displ_int(iproc); istart_dp=displ_dp(iproc)
outbuf_int=>buf_int_all(istart_int+1:istart_int+lg_int)
call MPI_UNPACK(buf_pack_tot,totalbufcount,position, outbuf_int,&
& lg_int,MPI_INTEGER,spaceComm,ier)
outbuf_dp=>buf_dp_all(istart_dp+1:istart_dp+lg_dp)
call MPI_UNPACK(buf_pack_tot,totalbufcount,position,outbuf_dp,&
& lg_dp,MPI_DOUBLE_PRECISION,spaceComm,ier)
end do
! Release the memory
ABI_DEALLOCATE(pos_all)
ABI_DEALLOCATE(counts)
ABI_DEALLOCATE(buf_int_size1)
ABI_DEALLOCATE(buf_dp_size1)
ABI_DEALLOCATE(displ)
ABI_DEALLOCATE(displ_int)
ABI_DEALLOCATE(displ_dp)
ABI_DEALLOCATE(buf_pack_tot)
ABI_DEALLOCATE(buf_pack)
end if
else if (spaceComm==MPI_COMM_SELF) then
#endif
!Sequential version
ABI_STAT_ALLOCATE(buf_int_all,(buf_int_size), ier)
if (ier/=0) call xmpi_abort(msg='error allocating buf_int_all in xmpi_allgatherv')
ABI_STAT_ALLOCATE(buf_dp_all,(buf_dp_size), ier)
if (ier/=0) call xmpi_abort(msg='error allocating buf_dp_all in xmpi_allgatherv')
buf_int_all(:)=buf_int(:)
buf_dp_all(:)=buf_dp(:)
buf_int_size_all=buf_int_size
buf_dp_size_all=buf_dp_size
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_allgatherv_int1_dp1
!!***
!!****f* ABINIT/xmpi_allgatherv_dp
!! NAME
!! xmpi_allgatherv_dp
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: one-dimensional double precision arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! PARENTS
!!
!! CHILDREN
!! xmpi_allgatherv
!!
!! SOURCE
subroutine xmpi_allgatherv_dp(xval,nelem,recvbuf,recvcounts,displs,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_allgatherv_dp'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:)
integer,intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,spaceComm
integer,intent(out) :: ier
!Local variables--------------
integer :: cc,dd
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_ALLGATHERV(xval,nelem,MPI_DOUBLE_PRECISION,recvbuf,recvcounts,displs,&
& MPI_DOUBLE_PRECISION,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
dd=0;if (size(displs)>0) dd=displs(1)
cc=size(xval);if (size(recvcounts)>0) cc=recvcounts(1)
recvbuf(dd+1:dd+cc)=xval(1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_allgatherv_dp
!!***
!!****f* ABINIT/xmpi_allgatherv_dp2d
!! NAME
!! xmpi_allgatherv_dp2d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: double precision two-dimensional arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! PARENTS
!!
!! CHILDREN
!! xmpi_allgatherv
!!
!! SOURCE
subroutine xmpi_allgatherv_dp2d(xval,nelem,recvbuf,recvcounts,displs,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_allgatherv_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,spaceComm
integer,intent(out) :: ier
!Local variables--------------
integer :: cc,dd,sz1
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_ALLGATHERV(xval,nelem,MPI_DOUBLE_PRECISION,recvbuf,recvcounts,displs,&
& MPI_DOUBLE_PRECISION,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz1=size(xval,1)
dd=0;if (size(displs)>0) dd=displs(1)/sz1
cc=size(xval,2);if (size(recvcounts)>0) cc=recvcounts(1)/sz1
recvbuf(:,dd+1:dd+cc)=xval(:,1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_allgatherv_dp2d
!!***
!!****f* ABINIT/xmpi_allgatherv_dp3d
!! NAME
!! xmpi_allgatherv_dp3d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: double precision three-dimensional arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! PARENTS
!!
!! CHILDREN
!! xmpi_allgatherv
!!
!! SOURCE
subroutine xmpi_allgatherv_dp3d(xval,nelem,recvbuf,recvcounts,displs,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_allgatherv_dp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:,:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,spaceComm
integer,intent(out) :: ier
!Local variables--------------
integer :: cc,dd,sz12
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_ALLGATHERV(xval,nelem,MPI_DOUBLE_PRECISION,recvbuf,recvcounts,displs,&
& MPI_DOUBLE_PRECISION,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz12=size(xval,1)*size(xval,2)
dd=0;if (size(displs)>0) dd=displs(1)/sz12
cc=size(xval,3);if (size(recvcounts)>0) cc=recvcounts(1)/sz12
recvbuf(:,:,dd+1:dd+cc)=xval(:,:,1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_allgatherv_dp3d
!!***
!!****f* ABINIT/xmpi_allgatherv_dp4d
!! NAME
!! xmpi_allgatherv_dp4d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: double precision four-dimensional arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! PARENTS
!!
!! CHILDREN
!! xmpi_allgatherv
!!
!! SOURCE
subroutine xmpi_allgatherv_dp4d(xval,nelem,recvbuf,recvcounts,displs,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_allgatherv_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:,:,:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: cc,dd,sz123
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_ALLGATHERV(xval,nelem,MPI_DOUBLE_PRECISION,recvbuf,recvcounts,displs,&
& MPI_DOUBLE_PRECISION,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz123=size(xval,1)*size(xval,2)*size(xval,3)
dd=0;if (size(displs)>0) dd=displs(1)/sz123
cc=size(xval,4);if (size(recvcounts)>0) cc=recvcounts(1)/sz123
recvbuf(:,:,:,dd+1:dd+cc)=xval(:,:,:,1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_allgatherv_dp4d
!!***
!!****f* ABINIT/xmpi_allgatherv_coeff2d
!! NAME
!! xmpi_allgatherv_coeff2d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: coeff2_type 1D-structure
!!
!! INPUTS
!! xval_in = coeff2d_type array structure
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! xval_out = coeff2d_type array structure
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!!
!! PARENTS
!!
!! CHILDREN
!! xmpi_allgatherv
!!
!! SOURCE
subroutine xmpi_allgatherv_coeff2d(xval_in,xval_out,spaceComm,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_allgatherv_coeff2d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: spaceComm
integer,intent(out) :: ierr
!arrays
type(coeff2_type),intent(in) :: xval_in(:)
type(coeff2_type),intent(out) :: xval_out(:)
!Local variables-------------------------------
!scalars
integer :: ii,n1,n2
#if defined HAVE_MPI
integer :: buf_int_size,buf_int_size_all,buf_dp_size,buf_dp_size_all
integer :: i2,indx_int,indx_dp,nb,nb_out,nproc
#endif
!arrays
#if defined HAVE_MPI
integer, allocatable :: buf_int(:),buf_int_all(:)
integer, allocatable :: dimxval(:,:)
real(dp),allocatable :: buf_dp(:),buf_dp_all(:)
#endif
! *************************************************************************
ierr=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
nproc=xmpi_comm_size(spaceComm)
nb = size(xval_in,1)
if (spaceComm==MPI_COMM_SELF.or.nproc==1) then
do ii=1,nb
n1=size(xval_in(ii)%value,1)
n2=size(xval_in(ii)%value,2)
if (allocated(xval_out(ii)%value)) then
ABI_DEALLOCATE(xval_out(ii)%value)
end if
ABI_STAT_ALLOCATE(xval_out(ii)%value,(n1,n2), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating xval_out%value in xmpi_allgatherv')
xval_out(ii)%value=xval_in(ii)%value
end do
return
end if
buf_dp_size=0
ABI_ALLOCATE(dimxval,(nb,2))
do ii=1,nb
dimxval(ii,1)=size(xval_in(ii)%value,dim=1)
dimxval(ii,2)=size(xval_in(ii)%value,dim=2)
buf_dp_size=buf_dp_size+dimxval(ii,1)*dimxval(ii,2)
end do
buf_int_size=2*nb;
ABI_STAT_ALLOCATE(buf_int,(buf_int_size), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating buf_int in xmpi_allgatherv')
indx_int=1
do ii=1,nb
buf_int(indx_int )=dimxval(ii,1)
buf_int(indx_int+1)=dimxval(ii,2)
indx_int=indx_int+2
end do
ABI_STAT_ALLOCATE(buf_dp,(buf_dp_size) ,ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating buf_dp_size in xmpi_allgatherv')
indx_dp=1
do ii=1,nb
n1=dimxval(ii,1); n2=dimxval(ii,2)
do i2=1,n2
buf_dp(indx_dp:indx_dp+n1-1)=xval_in(ii)%value(1:n1,i2)
indx_dp=indx_dp+n1
end do
end do
call xmpi_allgatherv(buf_int,buf_int_size,buf_dp,buf_dp_size,buf_int_all, &
& buf_int_size_all,buf_dp_all,buf_dp_size_all,spaceComm,ierr)
nb_out=buf_int_size_all/2
indx_int=1;indx_dp=1
do ii=1,nb_out
n1=buf_int_all(indx_int)
n2=buf_int_all(indx_int+1)
indx_int=indx_int+2
if (allocated(xval_out(ii)%value)) then
ABI_DEALLOCATE(xval_out(ii)%value)
end if
ABI_STAT_ALLOCATE(xval_out(ii)%value,(n1,n2), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating xval_out%value in xmpi_allgatherv')
do i2=1,n2
xval_out(ii)%value(1:n1,i2)=buf_dp_all(indx_dp:indx_dp+n1-1)
indx_dp=indx_dp+n1
end do
end do
ABI_DEALLOCATE(buf_dp_all)
ABI_DEALLOCATE(buf_int_all)
ABI_DEALLOCATE(buf_int)
ABI_DEALLOCATE(buf_dp)
ABI_DEALLOCATE(dimxval)
end if
#else
do ii=1,size(xval_in,1)
n1=size(xval_in(ii)%value,1)
n2=size(xval_in(ii)%value,2)
if (allocated(xval_out(ii)%value)) then
ABI_DEALLOCATE(xval_out(ii)%value)
end if
ABI_STAT_ALLOCATE(xval_out(ii)%value,(n1,n2), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating xval_out%value in xmpi_allgatherv')
xval_out(ii)%value=xval_in(ii)%value
end do
#endif
end subroutine xmpi_allgatherv_coeff2d
!!***
!!****f* ABINIT/xmpi_allgatherv_coeff2d_indx
!! NAME
!! xmpi_allgatherv_coeff2d_indx
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: coeff2_type 1D-structure
!! use of an indirect index to sort data
!!
!! INPUTS
!! xval_in = coeff2d_type array structure
!! spaceComm= MPI communicator
!! indx= gives the indexes of xval_in in xval_out.
!! xval_in(i) will be transfered in xval_out(indx(i))
!!
!! OUTPUT
!! xval_out = coeff2d_type array structure
!! ierr= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!!
!! PARENTS
!!
!! CHILDREN
!! xmpi_allgatherv
!!
!! SOURCE
subroutine xmpi_allgatherv_coeff2d_indx(xval_in,xval_out,spaceComm,indx,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_allgatherv_coeff2d_indx'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: spaceComm
integer,intent(out) :: ierr
!arrays
integer,intent(in) :: indx(:)
type(coeff2_type),intent(in) :: xval_in(:)
type(coeff2_type),intent(out) :: xval_out(:)
!Local variables-------------------------------
!scalars
integer :: ii,ival,n1,n2,nb
#if defined HAVE_MPI
integer :: buf_int_size,buf_int_size_all,buf_dp_size,buf_dp_size_all
integer :: i2,indx_int,indx_dp,nb_out,nproc
#endif
!arrays
#if defined HAVE_MPI
integer, allocatable :: buf_int(:),buf_int_all(:)
integer, allocatable :: dimxval(:,:)
real(dp),allocatable :: buf_dp(:),buf_dp_all(:)
#endif
! *************************************************************************
ierr=0 ; nb = size(xval_in,1)
#if defined HAVE_MPI
if (spaceComm == MPI_COMM_NULL) return
nproc=xmpi_comm_size(spaceComm)
if (spaceComm==MPI_COMM_SELF.or.nproc==1) then
#endif
do ii=1,nb
n1=size(xval_in(ii)%value,1)
n2=size(xval_in(ii)%value,2)
ival=indx(ii)
if (allocated(xval_out(ival)%value)) then
ABI_DEALLOCATE(xval_out(ival)%value)
end if
ABI_STAT_ALLOCATE(xval_out(ival)%value,(n1,n2), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating xval_out%value in xmpi_allgatherv')
xval_out(ii)%value=xval_in(ival)%value
end do
return
#if defined HAVE_MPI
end if
buf_dp_size=0
ABI_STAT_ALLOCATE(dimxval,(nb,2), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating dimxval in xmpi_allgatherv')
do ii=1,nb
dimxval(ii,1)=size(xval_in(ii)%value,dim=1)
dimxval(ii,2)=size(xval_in(ii)%value,dim=2)
buf_dp_size=buf_dp_size+dimxval(ii,1)*dimxval(ii,2)
end do
buf_int_size=3*nb
ABI_STAT_ALLOCATE(buf_int,(buf_int_size), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating buf_int in xmpi_allgatherv')
indx_int=1
do ii=1,nb
buf_int(indx_int )=dimxval(ii,1)
buf_int(indx_int+1)=dimxval(ii,2)
buf_int(indx_int+2)=indx(ii)
indx_int=indx_int+3
end do
ABI_STAT_ALLOCATE(buf_dp,(buf_dp_size), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating buf_dp in xmpi_allgatherv')
indx_dp=1
do ii=1,nb
n1=dimxval(ii,1); n2=dimxval(ii,2)
do i2=1,n2
buf_dp(indx_dp:indx_dp+n1-1)=xval_in(ii)%value(1:n1,i2)
indx_dp=indx_dp+n1
end do
end do
call xmpi_allgatherv(buf_int,buf_int_size,buf_dp,buf_dp_size,buf_int_all, &
& buf_int_size_all,buf_dp_all,buf_dp_size_all,spaceComm,ierr)
nb_out=buf_int_size_all/3
indx_int=1;indx_dp=1
do ii=1,nb_out
n1=buf_int_all(indx_int)
n2=buf_int_all(indx_int+1)
ival=buf_int_all(indx_int+2)
indx_int=indx_int+3
if (allocated(xval_out(ival)%value)) then
ABI_DEALLOCATE(xval_out(ival)%value)
end if
ABI_STAT_ALLOCATE(xval_out(ival)%value,(n1,n2), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating xval_out%value in xmpi_allgatherv')
do i2=1,n2
xval_out(ival)%value(1:n1,i2)=buf_dp_all(indx_dp:indx_dp+n1-1)
indx_dp=indx_dp+n1
end do
end do
ABI_DEALLOCATE(buf_dp_all)
ABI_DEALLOCATE(buf_int_all)
ABI_DEALLOCATE(buf_int)
ABI_DEALLOCATE(buf_dp)
ABI_DEALLOCATE(dimxval)
#endif
end subroutine xmpi_allgatherv_coeff2d_indx
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_alltoall.finc 0000664 0000000 0000000 00000010052 13701103005 0022077 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_alltoall
!! NAME
!! xmpi_alltoall
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_alltoall is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (AR,XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_alltoall_int
!! NAME
!! xmpi_alltoall_int
!!
!! FUNCTION
!! Sends data from all to all processes.
!! Target: integer mono dimensional arrays.
!!
!! SOURCE
subroutine xmpi_alltoall_int(xval, sendsize, recvbuf, recvsize, spaceComm, ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_alltoall_int'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(in) :: xval(:)
integer, DEV_CONTARRD intent(inout) :: recvbuf(:)
integer ,intent(in) :: sendsize, recvsize
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
! allgather xval on all proc. in spaceComm
call MPI_ALLTOALL(xval, sendsize, MPI_INTEGER, recvbuf, &
& recvsize, MPI_INTEGER, spaceComm, ier)
else if (spaceComm == MPI_COMM_SELF) then
recvbuf=xval
end if
#else
recvbuf=xval
#endif
end subroutine xmpi_alltoall_int
!!***
!!****f* ABINIT/xmpi_alltoall_dp2d
!! NAME
!! xmpi_alltoall_dp2d
!!
!! FUNCTION
!! Sends data from all to all processes.
!! Target: double precision two-dimensional arrays.
!!
!! SOURCE
subroutine xmpi_alltoall_dp2d(xval, sendsize, recvbuf, recvsize, spaceComm, ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_alltoall_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer ,intent(in) :: sendsize, recvsize
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
! allgather xval on all proc. in spaceComm
call MPI_ALLTOALL(xval, sendsize, MPI_DOUBLE_PRECISION, recvbuf, &
& recvsize, MPI_DOUBLE_PRECISION, spaceComm, ier)
else if (spaceComm == MPI_COMM_SELF) then
recvbuf=xval
end if
#else
recvbuf=xval
#endif
end subroutine xmpi_alltoall_dp2d
!!***
!!****f* ABINIT/xmpi_alltoall_dp4d
!! NAME
!! xmpi_alltoall_dp4d
!!
!! FUNCTION
!! Sends data from all to all processes.
!! Target: double precision four-dimensional arrays.
!!
!! SOURCE
subroutine xmpi_alltoall_dp4d(xval, sendsize, recvbuf, recvsize, spaceComm, ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_alltoall_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:,:,:)
integer ,intent(in) :: sendsize, recvsize
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
! allgather xval on all proc. in spaceComm
call MPI_ALLTOALL(xval, sendsize, MPI_DOUBLE_PRECISION, recvbuf, &
& recvsize, MPI_DOUBLE_PRECISION, spaceComm, ier)
else if (spaceComm == MPI_COMM_SELF) then
recvbuf=xval
end if
#else
recvbuf=xval
#endif
end subroutine xmpi_alltoall_dp4d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_alltoallv.finc 0000664 0000000 0000000 00000015141 13701103005 0022271 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_alltoallv_dp2d
!! NAME
!! xmpi_alltoallv_dp2d
!!
!! FUNCTION
!! This module contains functions calling the MPI routine ALLTOALLV
!! xmpi_alltoallv is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (AR,XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! INPUTS
!! xval= buffer array
!! sendcnts= number of sent elements
!! sdispls= postions of values sent by the processor
!! rdispls= positions of values received by the processor
!! recvcnts= number of received elements
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_alltoallv
!!
!! SOURCE
subroutine xmpi_alltoallv_dp2d(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_alltoallv_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer , DEV_CONTARRD intent(in) :: sendcnts(:),sdispls(:),rdispls(:),recvcnts(:)
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
integer :: sc,sds,sdr,sz1
! *********************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! allgather xval on all proc. in comm
call MPI_ALLTOALLV(xval,sendcnts,sdispls,MPI_DOUBLE_PRECISION,recvbuf,&
& recvcnts,rdispls,MPI_DOUBLE_PRECISION,comm,ier)
else if (comm == MPI_COMM_SELF) then
#endif
sz1=size(xval,1)
sds=0;if (size(sdispls)>0) sds=sdispls(1)/sz1
sdr=0;if (size(rdispls)>0) sdr=rdispls(1)/sz1
sc=size(xval,2);if (size(sendcnts)>0) sc=sendcnts(1)/sz1
recvbuf(:,sdr+1:sdr+sc)=xval(:,sds+1:sds+sc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_alltoallv_dp2d
!!***
!!****f* ABINIT/xmpi_alltoallv_int2d
!! NAME
!! xmpi_alltoallv_int2d
!!
!! FUNCTION
!! Sends data from all to all processes.
!! Target: two-dimensional integer arrays.
!!
!! SOURCE
subroutine xmpi_alltoallv_int2d(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_alltoallv_int2d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(in) :: xval(:,:)
integer, DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer, DEV_CONTARRD intent(in) :: sendcnts(:),sdispls(:),rdispls(:),recvcnts(:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
integer :: sc,sds,sdr,sz1
! *********************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_ALLTOALLV(xval,sendcnts,sdispls,MPI_INTEGER,recvbuf,&
& recvcnts,rdispls,MPI_INTEGER,comm,ier)
else if (comm == MPI_COMM_SELF) then
#endif
sz1=size(xval,1)
sds=0;if (size(sdispls)>0) sds=sdispls(1)/sz1
sdr=0;if (size(rdispls)>0) sdr=rdispls(1)/sz1
sc=size(xval,2);if (size(sendcnts)>0) sc=sendcnts(1)/sz1
recvbuf(:,sdr+1:sdr+sc)=xval(:,sds+1:sds+sc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_alltoallv_int2d
!!***
!!****f* ABINIT/xmpi_alltoallv_dp1d
!! NAME
!! xmpi_alltoallv_dp1d
!!
!! FUNCTION
!! Sends data from all to all processes.
!! Target: double precision one-dimensional arrays.
!!
!! SOURCE
subroutine xmpi_alltoallv_dp1d(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_alltoallv_dp1d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:)
integer, DEV_CONTARRD intent(in) :: sendcnts(:),sdispls(:),recvcnts(:)
integer,intent(in) :: comm, rdispls
integer,intent(out) :: ier
!Local variables-------------------
integer :: sc,sds,sdr
#if defined HAVE_MPI
integer, allocatable :: rdispls_on(:)
#endif
! *********************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
ABI_STAT_ALLOCATE(rdispls_on,(size(sendcnts)), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating rdispls_on in xmpi_alltoallv')
rdispls_on = 0
call MPI_ALLTOALLV(xval,sendcnts,sdispls,MPI_DOUBLE_PRECISION,recvbuf,&
& recvcnts,rdispls_on,MPI_DOUBLE_PRECISION,comm,ier)
ABI_DEALLOCATE(rdispls_on)
else if (comm == MPI_COMM_SELF) then
#endif
sdr=rdispls;sds=0;if (size(sdispls)>0) sds=sdispls(1)
sc=size(xval);if (size(sendcnts)>0) sc=sendcnts(1)
recvbuf(1:sc)=xval(sds+1:sds+sc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_alltoallv_dp1d
!!***
!!****f* ABINIT/xmpi_alltoallv_dp1d2
!! NAME
!! xmpi_alltoallv_dp1d2
!!
!! FUNCTION
!! Sends data from all to all processes.
!! Target: double precision one-dimensional arrays.
!!
!! SOURCE
subroutine xmpi_alltoallv_dp1d2(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_alltoallv_dp1d2'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:)
integer, DEV_CONTARRD intent(in) :: sendcnts(:),sdispls(:),recvcnts(:),rdispls(:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
integer :: sc,sds,sdr
! *********************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_ALLTOALLV(xval,sendcnts,sdispls,MPI_DOUBLE_PRECISION,recvbuf,&
& recvcnts,rdispls,MPI_DOUBLE_PRECISION,comm,ier)
else if (comm == MPI_COMM_SELF) then
#endif
sds=0;if (size(sdispls)>0) sds=sdispls(1)
sdr=0;if (size(rdispls)>0) sdr=rdispls(1)
sc=size(xval);if (size(sendcnts)>0) sc=sendcnts(1)
recvbuf(sdr+1:sdr+sc)=xval(sds+1:sds+sc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_alltoallv_dp1d2
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_bcast.finc 0000664 0000000 0000000 00000112412 13701103005 0021372 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_bcast_intv
!! NAME
!! xmpi_bcast_intv
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_bcast is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (Rshaltaf,AR,XG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! SOURCE
subroutine xmpi_bcast_intv(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_intv'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: xval
integer,intent(in) :: spaceComm,master
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_BCAST(xval,1,MPI_INTEGER,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_intv
!!***
!!****f* ABINIT/xmpi_bcast_int1d
!! NAME
!! xmpi_bcast_int1d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: one-dimensional integer arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_bcast
!!
!! SOURCE
subroutine xmpi_bcast_int1d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_int1d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: spaceComm,master
integer,intent(out) :: ier
!Local variables-------------------------------
integer :: n
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n=size(xval)
call MPI_BCAST(xval,n,MPI_INTEGER,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_int1d
!!***
!!****f* ABINIT/xmpi_bcast_int2d
!! NAME
!! xmpi_bcast_int2d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: two-dimensional integer arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_bcast
!!
!! SOURCE
subroutine xmpi_bcast_int2d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_int2d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:,:)
integer,intent(in) :: spaceComm,master
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
call MPI_BCAST(xval,n1*n2,MPI_INTEGER,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_int2d
!!***
!!****f* ABINIT/xmpi_bcast_int3d
!! NAME
!! xmpi_bcast_int3d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: three-dimensional integer arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_bcast
!!
!! SOURCE
subroutine xmpi_bcast_int3d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_int3d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer,intent(in) :: spaceComm,master
integer,intent(out) :: ier
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: n1,n2,n3
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
call MPI_BCAST(xval,n1*n2*n3,MPI_INTEGER,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_int3d
!!***
!!****f* ABINIT/xmpi_bcast_dpv
!! NAME
!! xmpi_bcast_dpv
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: scalar double precisions.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_bcast
!!
!! SOURCE
subroutine xmpi_bcast_dpv(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dpv'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp),intent(inout) :: xval
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------------------
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_BCAST(xval,1,MPI_DOUBLE_PRECISION,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dpv
!!***
!!****f* ABINIT/xmpi_bcast_dp1d
!! NAME
!! xmpi_bcast_dp1d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: double precision one-dimensional arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_bcast
!!
!! SOURCE
subroutine xmpi_bcast_dp1d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dp1d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n=size(xval,dim=1)
call MPI_BCAST(xval,n,MPI_DOUBLE_PRECISION,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dp1d
!!***
!!****f* ABINIT/xmpi_bcast_dp2d
!! NAME
!! xmpi_bcast_dp2d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: double precision two-dimensional arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_dp2d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
call MPI_BCAST(xval,n1*n2,MPI_DOUBLE_PRECISION,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dp2d
!!***
!!****f* ABINIT/xmpi_bcast_dp3d
!! NAME
!! xmpi_bcast_dp3d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: double precision three-dimensional arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_dp3d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
call MPI_BCAST(xval,n1*n2*n3,MPI_DOUBLE_PRECISION,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dp3d
!!***
!!****f* ABINIT/xmpi_bcast_dp4d
!! NAME
!! xmpi_bcast_dp4d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: double precision four-dimensional arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_dp4d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
n4=size(xval,dim=4)
call MPI_BCAST(xval,n1*n2*n3*n4,MPI_DOUBLE_PRECISION,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dp4d
!!***
!!****f* ABINIT/xmpi_bcast_spv
!! NAME
!! xmpi_bcast_spv
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: scalar single precisions.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_spv(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_spv'
!End of the abilint section
implicit none
!Arguments-------------------------
real(sp),intent(inout) :: xval
integer,intent(in) :: spaceComm,master
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_BCAST(xval,1,MPI_REAL,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_spv
!!***
!!****f* ABINIT/xmpi_bcast_sp1d
!! NAME
!! xmpi_bcast_sp1d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: one-dimensional single precision arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_sp1d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_sp1d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(sp), DEV_CONTARRD intent(inout) :: xval(:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n=size(xval,dim=1)
call MPI_BCAST(xval,n,MPI_REAL,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_sp1d
!!***
!!****f* ABINIT/xmpi_bcast_sp2d
!! NAME
!! xmpi_bcast_sp2d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: two-dimensional single precision arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_sp2d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_sp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(sp), DEV_CONTARRD intent(inout) :: xval(:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
call MPI_BCAST(xval,n1*n2,MPI_REAL,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_sp2d
!!***
!!****f* ABINIT/xmpi_bcast_sp3d
!! NAME
!! xmpi_bcast_sp3d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: three-dimensional single precision arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_sp3d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_sp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(sp), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
call MPI_BCAST(xval,n1*n2*n3,MPI_REAL,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_sp3d
!!***
!!****f* ABINIT/xmpi_bcast_sp4d
!! NAME
!! xmpi_bcast_sp4d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: four-dimensional single precision arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_sp4d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_sp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(sp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
n4=size(xval,dim=4)
call MPI_BCAST(xval,n1*n2*n3*n4,MPI_REAL,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_sp4d
!!***
!!****f* ABINIT/xmpi_bcast_cplxv
!! NAME
!! xmpi_bcast_cplxv
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: scalar complexs.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_bcast
!!
!! SOURCE
subroutine xmpi_bcast_cplxv(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_cplxv'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc),intent(inout) :: xval
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_BCAST(xval,1,MPI_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_cplxv
!!***
!!****f* ABINIT/xmpi_bcast_cplx1d
!! NAME
!! xmpi_bcast_cplx1d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: one-dimensional complex arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_bcast
!!
!! SOURCE
subroutine xmpi_bcast_cplx1d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_cplx1d'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n=size(xval(:))
call MPI_BCAST(xval,n,MPI_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_cplx1d
!!***
!!****f* ABINIT/xmpi_bcast_cplx2d
!! NAME
!! xmpi_bcast_cplx2d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: two-dimensional complex arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_cplx2d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_cplx2d'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
call MPI_BCAST(xval,n1*n2,MPI_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_cplx2d
!!***
!!****f* ABINIT/xmpi_bcast_cplx3d
!! NAME
!! xmpi_bcast_cplx3d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: three-dimensional complex arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_cplx3d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_cplx3d'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
call MPI_BCAST(xval,n1*n2*n3,MPI_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_cplx3d
!!***
!!****f* ABINIT/xmpi_bcast_cplx4d
!! NAME
!! xmpi_bcast_cplx4d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: four-dimensional complex arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_cplx4d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_cplx4d'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
n4=size(xval,dim=4)
call MPI_BCAST(xval,n1*n2*n3*n4,MPI_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_cplx4d
!!***
!!****f* ABINIT/xmpi_bcast_dcv
!! NAME
!! xmpi_bcast_dcv
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: scalar double complexs.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_dcv(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dcv'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc),intent(inout):: xval
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_BCAST(xval,1,MPI_DOUBLE_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dcv
!!***
!!****f* ABINIT/xmpi_bcast_dc1d
!! NAME
!! xmpi_bcast_dc1d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: one-dimensional double complex arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_dc1d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dc1d'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout):: xval(:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n=size(xval(:))
call MPI_BCAST(xval,n,MPI_DOUBLE_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dc1d
!!***
!!****f* ABINIT/xmpi_bcast_dc2d
!! NAME
!! xmpi_bcast_dc2d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: two-dimensional double complex arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!!
!! SOURCE
subroutine xmpi_bcast_dc2d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dc2d'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout):: xval(:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
call MPI_BCAST(xval,n1*n2,MPI_DOUBLE_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dc2d
!!***
!!****f* ABINIT/xmpi_bcast_dc3d
!! NAME
!! xmpi_bcast_dc3d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: three-dimensional double complex arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_dc3d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dc3d'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout):: xval(:,:,:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
call MPI_BCAST(xval,n1*n2*n3,MPI_DOUBLE_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dc3d
!!***
!!****f* ABINIT/xmpi_bcast_dc4d
!! NAME
!! xmpi_bcast_dc4d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: four-dimensional complex arrays in double precision.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_dc4d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_dc4d'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer,intent(in) :: spaceComm,master
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
n4=size(xval,dim=4)
call MPI_BCAST(xval,n1*n2*n3*n4,MPI_DOUBLE_COMPLEX,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_dc4d
!!***
!!****f* ABINIT/xmpi_bcast_ch0d
!! NAME
!! xmpi_bcast_ch0d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: character strings.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_ch0d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_ch0d'
!End of the abilint section
implicit none
!Arguments-------------------------
character(len=*),intent(inout) :: xval
integer,intent(in) :: spaceComm,master
integer,intent(out) :: ier
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: nch,rank
#endif
!*************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_RANK(spaceComm,rank,ier)
if (rank==master) nch=len_trim(xval)
call MPI_BCAST(nch,1,MPI_INTEGER,master,spaceComm,ier)
call MPI_BCAST(xval,nch,MPI_CHARACTER,master,spaceComm,ier)
if (rank/=master) xval(nch+1:)=''
end if
#endif
end subroutine xmpi_bcast_ch0d
!!***
!!****f* ABINIT/xmpi_bcast_ch1d
!! NAME
!! xmpi_bcast_ch1d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: one-dimensional array of character stringss.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_ch1d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_ch1d'
!End of the abilint section
implicit none
!Arguments-------------------------
Character(len=*), DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: spaceComm,master
integer,intent(out) :: ier
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: ii,nch
#endif
!*************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
nch=0
do ii=1,size(xval)
nch=nch+len(xval(ii))
end do
call MPI_BCAST(xval,nch,MPI_CHARACTER,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_ch1d
!!***
!!****f* ABINIT/xmpi_bcast_log0d
!! NAME
!! xmpi_bcast_log0d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: logical scalar
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SOURCE
subroutine xmpi_bcast_log0d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_log0d'
!End of the abilint section
implicit none
!Arguments-------------------------
logical,intent(inout) :: xval
integer,intent(in) :: spaceComm,master
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_BCAST(xval,1,MPI_LOGICAL,master,spaceComm,ier)
end if
#endif
end subroutine xmpi_bcast_log0d
!!***
!!****f* ABINIT/xmpi_bcast_coeffi2_1d
!! NAME
!! xmpi_bcast_coeffi2_1d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: type(coeffi2) 1D-arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_coeffi2_1d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_coeffi2_1d'
!End of the abilint section
implicit none
!Arguments-------------------------
type(coeffi2_type), intent(inout) :: xval(:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: ii,jj,kk,me,n0,n1,n2,siztot
integer,allocatable :: mpibuf(:),siz(:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
me=xmpi_comm_rank(spaceComm)
! Broadcast xval%value sizes
n0=size(xval)
ABI_STAT_ALLOCATE(siz,(2,n0), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating siz in xmpi_bcast')
if (me==master) then
do ii=1,n0
siz(1,ii)=size(xval(ii)%value,1)
siz(2,ii)=size(xval(ii)%value,2)
end do
end if
call MPI_BCAST(siz,2*n0,MPI_INTEGER,master,spaceComm,ier)
siztot=0
do ii=1,n0
siztot=siztot+siz(1,ii)*siz(2,ii)
end do
! Fill in the buffer
ABI_STAT_ALLOCATE(mpibuf,(siztot), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating mpibuf in xmpi_bcast')
if (me==master) then
jj=0
do ii=1,n0
n1=siz(1,ii);n2=siz(2,ii)
do kk=1,n2
mpibuf(jj+1:jj+n1)=xval(ii)%value(1:n1,kk)
jj=jj+n1
end do
end do
end if
! Broadcast the data
call MPI_BCAST(mpibuf,siztot,MPI_INTEGER,master,spaceComm,ier)
! Retrieve the buffer
jj=0
do ii=1,n0
n1=siz(1,ii);n2=siz(2,ii)
if (.not.allocated(xval(ii)%value)) then
ABI_STAT_ALLOCATE(xval(ii)%value,(n1,n2), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xval%value in xmpi_bcast')
end if
do kk=1,n2
xval(ii)%value(1:n1,kk)=mpibuf(jj+1:jj+n1)
jj=jj+n1
end do
end do
ABI_DEALLOCATE(siz)
ABI_DEALLOCATE(mpibuf)
end if
#endif
end subroutine xmpi_bcast_coeffi2_1d
!!***
!!****f* ABINIT/xmpi_bcast_coeff2_1d
!! NAME
!! xmpi_bcast_coeff2_1d
!!
!! FUNCTION
!! Broadcasts data from master to slaves.
!! Target: type(coeff2) 1D-arrays.
!!
!! INPUTS
!! spaceComm= MPI communicator
!! master= master MPI node
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_bcast_coeff2_1d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_bcast_coeff2_1d'
!End of the abilint section
implicit none
!Arguments-------------------------
type(coeff2_type), intent(inout) :: xval(:)
integer ,intent(in) :: spaceComm,master
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: ii,jj,kk,me,n0,n1,n2,siztot
integer,allocatable :: siz(:,:)
real(dp),allocatable :: mpibuf(:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
me=xmpi_comm_rank(spaceComm)
! Broadcast xval%value sizes
n0=size(xval)
ABI_STAT_ALLOCATE(siz,(2,n0), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating siz in xmpi_bcast')
if (me==master) then
do ii=1,n0
siz(1,ii)=size(xval(ii)%value,1)
siz(2,ii)=size(xval(ii)%value,2)
end do
end if
call MPI_BCAST(siz,2*n0,MPI_INTEGER,master,spaceComm,ier)
siztot=0
do ii=1,n0
siztot=siztot+siz(1,ii)*siz(2,ii)
end do
! Fill in the buffer
ABI_STAT_ALLOCATE(mpibuf,(siztot), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating mpibuf in xmpi_bcast')
if (me==master) then
jj=0
do ii=1,n0
n1=siz(1,ii);n2=siz(2,ii)
do kk=1,n2
mpibuf(jj+1:jj+n1)=xval(ii)%value(1:n1,kk)
jj=jj+n1
end do
end do
end if
! Broadcast the data
call MPI_BCAST(mpibuf,siztot,MPI_DOUBLE_PRECISION,master,spaceComm,ier)
! Retrieve the buffer
jj=0
do ii=1,n0
n1=siz(1,ii);n2=siz(2,ii)
if (.not.allocated(xval(ii)%value)) then
ABI_STAT_ALLOCATE(xval(ii)%value,(n1,n2), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xval%value in xmpi_bcast')
end if
do kk=1,n2
xval(ii)%value(1:n1,kk)=mpibuf(jj+1:jj+n1)
jj=jj+n1
end do
end do
ABI_DEALLOCATE(siz)
ABI_DEALLOCATE(mpibuf)
end if
#endif
end subroutine xmpi_bcast_coeff2_1d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_exch.finc 0000664 0000000 0000000 00000040350 13701103005 0021226 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_exch_intn
!! NAME
!! xmpi_exch_intn
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_exch is the generic function.
!! Note that there exist two versions of the xmpi_exch,
!! irrespective of the kind of data that is exchanged : in a first version,
!! one suppose that there will be no confusion between different messages exchanged
!! between a pair (sender,receiver), so that no message tag is to be specified
!! (one tag will be automatically generated), while in the second version (safer !),
!! a tag is specified.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (MB)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTE
!! In the version with a tag automatically generated, the tag conforms
!! to the MPI request that the tag is lower than 32768, by using a modulo call.
!!
!! SOURCE
!--------------------------------------------------------------------
subroutine xmpi_exch_intn(vsend,n1,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_intn'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) :: n1
integer, DEV_CONTARRD intent(in) :: vsend(:)
integer, DEV_CONTARRD intent(inout) :: vrecv(:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: statux(MPI_STATUS_SIZE)
integer :: tag,me
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL.or.(n1==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
tag = MOD(n1,xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,n1,MPI_INTEGER,sender,tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,n1,MPI_INTEGER,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_intn
!!***
!--------------------------------------------------------------------
!!****f* ABINIT/xmpi_exch_int2d
!! NAME
!! xmpi_exch_int2d
!!
!! FUNCTION
!! Sends and receives data.
!! Target: two-dimensional integer arrays.
!!
!! INPUTS
!! nt= vector length
!! vsend= send buffer
!! sender= node sending the data
!! recever= node receiving the data
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! vrecv= receive buffer
!!
!! SOURCE
subroutine xmpi_exch_int2d(vsend,nt,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_int2d'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) :: nt
integer, DEV_CONTARRD intent(in) :: vsend(:,:)
integer, DEV_CONTARRD intent(inout) :: vrecv(:,:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: statux(MPI_STATUS_SIZE)
integer :: tag,me
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL.or.(nt==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
tag = MOD(nt, xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,nt,MPI_INTEGER,sender,tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,nt,MPI_INTEGER,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_int2d
!!***
!--------------------------------------------------------------------
!!****f* ABINIT/xmpi_exch_dpn
!! NAME
!! xmpi_exch_dpn
!!
!! FUNCTION
!! Sends and receives data.
!! Target: one-dimensional double precision arrays.
!!
!! INPUTS
!! n1= first dimension of the array
!! vsend= send buffer
!! sender= node sending the data
!! recever= node receiving the data
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! vrecv= receive buffer
!!
!! SOURCE
subroutine xmpi_exch_dpn(vsend,n1,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_dpn'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) :: n1
real(dp), DEV_CONTARRD intent(in) :: vsend(:)
real(dp), DEV_CONTARRD intent(inout) :: vrecv(:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: statux(MPI_STATUS_SIZE)
integer :: tag,me
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL.or.(n1==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
tag = MOD(n1, xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,n1,MPI_DOUBLE_PRECISION,sender,tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,n1,MPI_DOUBLE_PRECISION,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_dpn
!!***
!--------------------------------------------------------------------
!!****f* ABINIT/xmpi_exch_dp2d
!! NAME
!! xmpi_exch_dp2d
!!
!! FUNCTION
!! Sends and receives data.
!! Target: double precision two-dimensional arrays.
!!
!! INPUTS
!! nt= vector length
!! vsend= send buffer
!! sender= node sending the data
!! recever= node receiving the data
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! vrecv= receive buffer
!!
!! SOURCE
subroutine xmpi_exch_dp2d(vsend,nt,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_dp2d'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) :: nt
real(dp), DEV_CONTARRD intent(in) :: vsend(:,:)
real(dp), DEV_CONTARRD intent(inout) :: vrecv(:,:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: statux(MPI_STATUS_SIZE)
integer :: tag,me
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL.or.(nt==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
tag=MOD(nt, xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,nt,MPI_DOUBLE_PRECISION,sender,tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,nt,MPI_DOUBLE_PRECISION,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_dp2d
!!***
!--------------------------------------------------------------------
!!****f* ABINIT/xmpi_exch_dp3d
!! NAME
!! xmpi_exch_dp3d
!!
!! FUNCTION
!! Sends and receives data.
!! Target: double precision three-dimensional arrays.
!!
!! INPUTS
!! nt= vector length
!! vsend= send buffer
!! sender= node sending the data
!! recever= node receiving the data
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! vrecv= receive buffer
!!
!! SOURCE
subroutine xmpi_exch_dp3d(vsend,nt,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_dp3d'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) :: nt
real(dp), DEV_CONTARRD intent(in) :: vsend(:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: vrecv(:,:,:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: statux(MPI_STATUS_SIZE)
integer :: tag,me
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL.or.(nt==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
tag=MOD(nt, xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,nt,MPI_DOUBLE_PRECISION,sender,tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,nt,MPI_DOUBLE_PRECISION,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_dp3d
!!***
!--------------------------------------------------------------------
!!****f* ABINIT/xmpi_exch_dp4d_tag
!! NAME
!! xmpi_exch_dp4d_tag
!!
!! FUNCTION
!! Sends and receives data.
!! Target: double precision four-dimensional arrays.
!!
!! INPUTS
!! mtag= message tag
!! vsend= send buffer
!! sender= node sending the data
!! recever= node receiving the data
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! vrecv= receive buffer
!!
!! SOURCE
subroutine xmpi_exch_dp4d_tag(vsend,mtag,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_dp4d_tag'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) :: mtag
real(dp), DEV_CONTARRD intent(in) :: vsend(:,:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: vrecv(:,:,:,:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: statux(MPI_STATUS_SIZE)
integer :: me,n1,n2,n3,n4,tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL) return
call MPI_COMM_RANK(spaceComm,me,ier)
n1 =size(vsend,dim=1)
n2 =size(vsend,dim=2)
n3 =size(vsend,dim=3)
n4 =size(vsend,dim=4)
tag = MOD(mtag, xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,n1*n2*n3*n4,MPI_DOUBLE_PRECISION,sender,tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,n1*n2*n3*n4,MPI_DOUBLE_PRECISION,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_dp4d_tag
!!***
!--------------------------------------------------------------------
!!****f* ABINIT/xmpi_exch_dp5d_tag
!! NAME
!! xmpi_exch_dp5d_tag
!!
!! FUNCTION
!! Sends and receives data.
!! Target: double precision five-dimensional arrays.
!!
!! INPUTS
!! mtag= message tag
!! vsend= send buffer
!! sender= node sending the data
!! recever= node receiving the data
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! vrecv= receive buffer
!!
!! SOURCE
subroutine xmpi_exch_dp5d_tag(vsend,mtag,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_dp5d_tag'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) ::mtag
real(dp), DEV_CONTARRD intent(in) :: vsend(:,:,:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: vrecv(:,:,:,:,:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: me,n1,n2,n3,n4,n5,tag
integer :: statux(MPI_STATUS_SIZE)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL) return
call MPI_COMM_RANK(spaceComm,me,ier)
n1 =size(vsend,dim=1)
n2 =size(vsend,dim=2)
n3 =size(vsend,dim=3)
n4 =size(vsend,dim=4)
n5 =size(vsend,dim=5)
tag = MOD(mtag,xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,n1*n2*n3*n4*n5,MPI_DOUBLE_PRECISION,sender,tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,n1*n2*n3*n4*n5,MPI_DOUBLE_PRECISION,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_dp5d_tag
!!***
!--------------------------------------------------------------------
!!****f* ABINIT/xmpi_exch_spc_1d
!! NAME
!! xmpi_exch_spc_1d
!!
!! FUNCTION
!! Sends and receives data.
!! Target: one-dimensional single precision complex arrays.
!!
!! SOURCE
subroutine xmpi_exch_spc_1d(vsend,n1,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_spc_1d'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) :: n1
complex(spc), DEV_CONTARRD intent(in) :: vsend(:)
complex(spc), DEV_CONTARRD intent(inout) :: vrecv(:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: statux(MPI_STATUS_SIZE)
integer :: tag,me
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL.or.(n1==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
tag= MOD(n1, xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,n1,MPI_COMPLEX,sender, tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,n1,MPI_COMPLEX,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_spc_1d
!!***
!--------------------------------------------------------------------
!!****f* ABINIT/xmpi_exch_dpc_1d
!! NAME
!! xmpi_exch_dpc_1d
!!
!! FUNCTION
!! Sends and receives data.
!! Target: one-dimensional double precision complex arrays.
!!
!! SOURCE
subroutine xmpi_exch_dpc_1d(vsend,n1,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_dpc_1d'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) :: n1
complex(dpc), DEV_CONTARRD intent(in) :: vsend(:)
complex(dpc), DEV_CONTARRD intent(inout) :: vrecv(:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: statux(MPI_STATUS_SIZE)
integer :: tag,me
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL.or.(n1==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
tag = MOD(n1, xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,n1,MPI_DOUBLE_COMPLEX,sender, tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,n1,MPI_DOUBLE_COMPLEX,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_dpc_1d
!!***
!--------------------------------------------------------------------
!!****f* ABINIT/xmpi_exch_dpc_2d
!! NAME
!! xmpi_exch_dpc_2d
!!
!! FUNCTION
!! Sends and receives data.
!! Target: two-dimensional double precision complex arrays.
!!
!! SOURCE
subroutine xmpi_exch_dpc_2d(vsend,nt,sender,vrecv,recever,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_exch_dpc_2d'
!End of the abilint section
implicit none
!Arguments----------------
integer,intent(in) :: nt
complex(dpc), DEV_CONTARRD intent(in) :: vsend(:,:)
complex(dpc), DEV_CONTARRD intent(inout) :: vrecv(:,:)
integer,intent(in) :: sender,recever,spaceComm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: statux(MPI_STATUS_SIZE)
integer :: tag,me
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (sender==recever.or.spaceComm==MPI_COMM_NULL.or.(nt==0)) return
call MPI_COMM_RANK(spaceComm,me,ier)
tag=MOD(nt, xmpi_tag_ub)
if (recever==me) then
call MPI_RECV(vrecv,nt,MPI_DOUBLE_COMPLEX,sender, tag,spaceComm,statux,ier)
end if
if (sender==me) then
call MPI_SEND(vsend,nt,MPI_DOUBLE_COMPLEX,recever,tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_exch_dpc_2d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_gather.finc 0000664 0000000 0000000 00000022064 13701103005 0021553 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_gather
!! NAME
!! xmpi_gather
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_gather is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (MT)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_gather_int
!! NAME
!! xmpi_gather_int
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: one-dimensional integer arrays.
!!
!! INPUTS
!! xval= buffer array
!! sendcont= number of sent elements
!! recvcount= number of received elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gather_int(xval,sendcount,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gather_int'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: sendcount,recvcount
integer, DEV_CONTARRD intent(in) :: xval(:)
integer, DEV_CONTARRD intent(inout) :: recvbuf(:)
integer,intent(in) :: root,spaceComm
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gather(xval,sendcount,MPI_INTEGER,recvbuf,recvcount,MPI_INTEGER,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
recvbuf=xval
end if
#else
recvbuf=xval
#endif
end subroutine xmpi_gather_int
!!***
!!****f* ABINIT/xmpi_gather_int2d
!! NAME
!! xmpi_gather_int2d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: two-dimensional integer arrays.
!!
!! INPUTS
!! xval= buffer array
!! sendcont= number of sent elements
!! recvcount= number of received elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gather_int2d(xval,sendcount,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gather_int2d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: sendcount,recvcount
integer, DEV_CONTARRD intent(in) :: xval(:,:)
integer, DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer,intent(in) :: root,spaceComm
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gather(xval,sendcount,MPI_INTEGER,recvbuf,recvcount,MPI_INTEGER,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
recvbuf=xval
end if
#else
recvbuf=xval
#endif
end subroutine xmpi_gather_int2d
!!***
!!****f* ABINIT/xmpi_gather_dp
!! NAME
!! xmpi_gather_dp
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: one-dimensional real arrays.
!!
!! INPUTS
!! xval= buffer array
!! sendcont= number of sent elements
!! recvcount= number of received elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gather_dp(xval,sendcount,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gather_dp'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: sendcount,recvcount
real(dp), DEV_CONTARRD intent(in) :: xval(:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:)
integer,intent(in) :: root,spaceComm
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gather(xval,sendcount,MPI_DOUBLE_PRECISION,recvbuf,recvcount,MPI_DOUBLE_PRECISION,&
& root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
recvbuf=xval
end if
#else
recvbuf=xval
#endif
end subroutine xmpi_gather_dp
!!***
!!****f* ABINIT/xmpi_gather_dp2d
!! NAME
!! xmpi_gather_dp2d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: two-dimensional real arrays.
!!
!! INPUTS
!! xval= buffer array
!! sendcont= number of sent elements
!! recvcount= number of received elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gather_dp2d(xval,sendcount,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gather_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: sendcount,recvcount
real(dp), DEV_CONTARRD intent(in) :: xval(:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer,intent(in) :: root,spaceComm
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gather(xval,sendcount,MPI_DOUBLE_PRECISION,recvbuf,recvcount,MPI_DOUBLE_PRECISION,&
& root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
recvbuf=xval
end if
#else
recvbuf=xval
#endif
end subroutine xmpi_gather_dp2d
!!***
!!****f* ABINIT/xmpi_gather_dp3d
!! NAME
!! xmpi_gather_dp3d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: three-dimensional real arrays.
!!
!! INPUTS
!! xval= buffer array
!! sendcont= number of sent elements
!! recvcount= number of received elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gather_dp3d(xval,sendcount,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gather_dp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: sendcount,recvcount
real(dp), DEV_CONTARRD intent(in) :: xval(:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:,:)
integer,intent(in) :: root,spaceComm
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gather(xval,sendcount,MPI_DOUBLE_PRECISION,recvbuf,recvcount,MPI_DOUBLE_PRECISION,&
& root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
recvbuf=xval
end if
#else
recvbuf=xval
#endif
end subroutine xmpi_gather_dp3d
!!***
!!****f* ABINIT/xmpi_gather_dp4d
!! NAME
!! xmpi_gather_dp4d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: four-dimensional real arrays.
!!
!! INPUTS
!! xval= buffer array
!! sendcont= number of sent elements
!! recvcount= number of received elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gather_dp4d(xval,sendcount,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gather_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(in) :: sendcount,recvcount
real(dp), DEV_CONTARRD intent(in) :: xval(:,:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:,:,:)
integer,intent(in) :: root,spaceComm
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gather(xval,sendcount,MPI_DOUBLE_PRECISION,recvbuf,recvcount,MPI_DOUBLE_PRECISION,&
& root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
recvbuf=xval
end if
#else
recvbuf=xval
#endif
end subroutine xmpi_gather_dp4d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_gatherv.finc 0000664 0000000 0000000 00000045473 13701103005 0021752 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_gatherv
!! NAME
!! xmpi_gatherv
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_gatherv is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (MT,GG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_gatherv_int
!! NAME
!! xmpi_gatherv_int
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: one-dimensional integer arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gatherv_int(xval,nelem,recvbuf,recvcounts,displs,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gatherv_int'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(in) :: xval(:)
integer, DEV_CONTARRD intent(inout) :: recvbuf(:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,root,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: cc,dd
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gatherV(xval,nelem,MPI_INTEGER,recvbuf,recvcounts,displs,&
& MPI_INTEGER,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
dd=0;if (size(displs)>0) dd=displs(1)
cc=size(xval);if (size(recvcounts)>0) cc=recvcounts(1)
recvbuf(dd+1:dd+cc)=xval(1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_gatherv_int
!!***
!!****f* ABINIT/xmpi_gatherv_int1_dp1
!! NAME
!! xmpi_gatherv_int1_dp1
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target : one-dimensional integer arrray and one-dimensionnal dp array
!!
!! INPUTS
!! buf_int=buffer integer array that is going to be gathered
!! buf_int_size=size of buf_int array
!! buf_dp=buffer dp array that is going to be gathered
!! buf_dp_size=size of buf_dp array
!! spaceComm=MPI communicator to be gathered on it
!! root=rank of receiving process
!! spaceComm=MPI communicator
!!
!! OUTPUT
!! buf_int_all=buffer integer array gathered
!! buf_int_size_all=size of buffer integer array gathered
!! buf_dp_all=buffer dp array gathered
!! buf_dp_size_all=size of buffer dp array gathered
!! ier=exit status, a non-zero value meaning there is an error
!!
!! SOURCE
subroutine xmpi_gatherv_int1_dp1(buf_int,buf_int_size,buf_dp,buf_dp_size, &
& buf_int_all,buf_int_size_all,buf_dp_all,buf_dp_size_all,root,&
& spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gatherv_int1_dp1'
!End of the abilint section
implicit none
!Arguments-------------------------
!scalars
integer,intent(in) :: buf_int_size,buf_dp_size,root,spaceComm
integer,intent(out) :: buf_int_size_all,buf_dp_size_all,ier
!arrays
integer,intent(in) :: buf_int(:)
integer,allocatable,target,intent(out) :: buf_int_all(:)
real(dp),intent(in) :: buf_dp(:)
real(dp),allocatable,target, intent(out) :: buf_dp_all(:)
!Local variables--------------
!scalars
integer :: buf_pack_size,ierr,ii,iproc,istart_dp,istart_int
integer :: lg,lg1,lg2,lg_int,lg_dp,me,n1,nproc,position
integer :: totalbufcount
logical,parameter :: use_pack=.false.
!arrays
integer :: buf_size(2),pos(3)
integer,allocatable :: buf_dp_size1(:),buf_int_size1(:)
integer,allocatable :: count_dp(:),count_int(:),count_size(:),counts(:)
integer,allocatable :: disp_dp(:),disp_int(:),displ(:),displ_dp(:),displ_int(:)
integer,allocatable :: pos_all(:)
integer,pointer:: outbuf_int(:)
real(dp ) :: tsec(2)
real(dp),pointer :: outbuf_dp(:)
character,allocatable :: buf_pack(:),buf_pack_tot(:)
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm/=MPI_COMM_SELF.and.spaceComm/=MPI_COMM_NULL) then
nproc=xmpi_comm_size(spaceComm)
!First version: using 2 allgather (one for ints, another for reals)
!------------------------------------------------------------------
if (.not.use_pack) then
! Prepare communications
ABI_ALLOCATE(count_int,(nproc))
ABI_ALLOCATE(disp_int,(nproc))
ABI_ALLOCATE(count_dp,(nproc))
ABI_ALLOCATE(disp_dp,(nproc))
ABI_ALLOCATE(count_size,(2*nproc))
buf_size(1)=buf_int_size;buf_size(2)=buf_dp_size
call xmpi_allgather(buf_size,2, count_size,spaceComm,ier)
do iproc=1,nproc
count_int(iproc)=count_size(2*iproc-1)
count_dp(iproc)=count_size(2*iproc)
end do
disp_int(1)=0;disp_dp(1)=0
do ii=2,nproc
disp_int(ii)=disp_int(ii-1)+count_int(ii-1)
disp_dp (ii)=disp_dp (ii-1)+count_dp (ii-1)
end do
buf_int_size_all=sum(count_int)
buf_dp_size_all =sum(count_dp)
ABI_STAT_ALLOCATE(buf_int_all,(buf_int_size_all), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_int_all in xmpi_gatherv')
ABI_STAT_ALLOCATE(buf_dp_all ,(buf_dp_size_all), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_dp_all in xmpi_gatherv')
! Communicate (one call for integers, one call for reals)
call xmpi_gatherv(buf_int,buf_int_size,buf_int_all,count_int,disp_int,root,spaceComm,ierr)
call xmpi_gatherv(buf_dp,buf_dp_size,buf_dp_all,count_dp,disp_dp,root,spaceComm,ierr)
! Release the memory
ABI_DEALLOCATE(count_int)
ABI_DEALLOCATE(disp_int)
ABI_DEALLOCATE(count_dp)
ABI_DEALLOCATE(disp_dp)
ABI_DEALLOCATE(count_size)
!2nd version: using 1 allgather (with MPI_PACK)
!-----------------------------------------------------------------
else
me=xmpi_comm_rank(spaceComm)
! Compute size of message
call MPI_PACK_SIZE(buf_int_size,MPI_INTEGER,spaceComm,lg1,ier)
call MPI_PACK_SIZE(buf_dp_size,MPI_DOUBLE_PRECISION,spaceComm,lg2,ier)
lg=lg1+lg2
! Pack data to be sent
position=0;buf_pack_size=lg1+lg2
ABI_STAT_ALLOCATE(buf_pack,(buf_pack_size), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_pack xmpi_gatherv')
call MPI_PACK(buf_int,buf_int_size,MPI_INTEGER,buf_pack,buf_pack_size,position,spaceComm,ier)
call MPI_PACK(buf_dp,buf_dp_size,MPI_DOUBLE_PRECISION,buf_pack,buf_pack_size,position,spaceComm,ier)
! Gather size of all packed messages
ABI_ALLOCATE(pos_all,(nproc*3))
ABI_ALLOCATE(counts,(nproc))
ABI_ALLOCATE(buf_int_size1,(nproc))
ABI_ALLOCATE(buf_dp_size1,(nproc))
ABI_ALLOCATE(displ,(nproc))
ABI_ALLOCATE(displ_int,(nproc))
ABI_ALLOCATE(displ_dp,(nproc))
pos(1)=position;pos(2)=buf_int_size;pos(3)=buf_dp_size
call MPI_ALLGATHER(pos,3,MPI_INTEGER,pos_all,3,MPI_INTEGER,spaceComm,ier)
ii=1
do iproc=1,nproc
counts(iproc)=pos_all(ii);ii=ii+1
buf_int_size1(iproc)=pos_all(ii);ii=ii+1
buf_dp_size1(iproc)=pos_all(ii);ii=ii+1
end do
displ(1)=0 ; displ_int(1)=0 ; displ_dp(1)=0
do iproc=2,nproc
displ(iproc)=displ(iproc-1)+counts(iproc-1)
displ_int(iproc)=displ_int(iproc-1)+buf_int_size1(iproc-1)
displ_dp(iproc)=displ_dp(iproc-1)+buf_dp_size1(iproc-1)
end do
totalbufcount=displ(nproc)+counts(nproc)
ABI_STAT_ALLOCATE(buf_pack_tot,(totalbufcount), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_pack_tot in xmpi_gatherv')
buf_int_size_all=sum(buf_int_size1)
buf_dp_size_all=sum(buf_dp_size1)
if (me==root) then
ABI_STAT_ALLOCATE(buf_int_all,(buf_int_size_all), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_int_all in xmpi_gatherv')
ABI_STAT_ALLOCATE(buf_dp_all,(buf_dp_size_all), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_int_all in xmpi_gatherv')
else
ABI_STAT_ALLOCATE(buf_int_all,(1), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_int_all in xmpi_gatherv')
ABI_STAT_ALLOCATE(buf_dp_all,(1), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_int_all in xmpi_gatherv')
end if
! Gather all packed messages
call MPI_GATHERV(buf_pack,position,MPI_PACKED,buf_pack_tot,counts,displ,MPI_PACKED,root,spaceComm,ier)
if (me==root) then
position=0
do iproc=1,nproc
lg_int=buf_int_size1(iproc); lg_dp=buf_dp_size1(iproc)
istart_int=displ_int(iproc); istart_dp=displ_dp(iproc)
outbuf_int=>buf_int_all(istart_int+1:istart_int+lg_int)
call MPI_UNPACK(buf_pack_tot,totalbufcount,position, outbuf_int, &
& lg_int, MPI_INTEGER,spaceComm,ier)
outbuf_dp=>buf_dp_all(istart_dp+1:istart_dp+lg_dp)
call MPI_UNPACK(buf_pack_tot,totalbufcount,position,outbuf_dp, &
& lg_dp, MPI_DOUBLE_PRECISION,spaceComm,ier)
end do
end if
! Release the memory
ABI_DEALLOCATE(pos_all)
ABI_DEALLOCATE(counts)
ABI_DEALLOCATE(buf_int_size1)
ABI_DEALLOCATE(buf_dp_size1)
ABI_DEALLOCATE(displ)
ABI_DEALLOCATE(displ_int)
ABI_DEALLOCATE(displ_dp)
ABI_DEALLOCATE(buf_pack_tot)
ABI_DEALLOCATE(buf_pack)
end if
else if (spaceComm == MPI_COMM_SELF) then
#endif
!Sequential version
ABI_STAT_ALLOCATE(buf_int_all,(buf_int_size), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_int_all in xmpi_gatherv')
ABI_STAT_ALLOCATE(buf_dp_all,(buf_dp_size), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating buf_dp_all in xmpi_gatherv')
buf_int_all(:)=buf_int(:)
buf_dp_all(:)=buf_dp(:)
buf_int_size_all=buf_int_size
buf_dp_size_all=buf_dp_size
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_gatherv_int1_dp1
!!***
!!****f* ABINIT/xmpi_gatherv_int2d
!! NAME
!! xmpi_gatherv_int2d
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_gatherv is the generic function.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gatherv_int2d(xval,nelem,recvbuf,recvcounts,displs,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gatherv_int2d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(in) :: xval(:,:)
integer, DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,root,spaceComm
integer,intent(out) :: ier
!Local variables--------------
integer :: cc,dd,sz1
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gatherV(xval,nelem,MPI_INTEGER,recvbuf,recvcounts,displs,&
& MPI_INTEGER,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz1=size(xval,1)
dd=0;if (size(displs)>0) dd=displs(1)/sz1
cc=size(xval,2);if (size(recvcounts)>0) cc=recvcounts(1)/sz1
recvbuf(:,dd+1:dd+cc)=xval(:,1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_gatherv_int2d
!!***
!!****f* ABINIT/xmpi_gatherv_dp
!! NAME
!! xmpi_gatherv_dp
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: one-dimensional double precision arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gatherv_dp(xval,nelem,recvbuf,recvcounts,displs,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gatherv_dp'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,root,spaceComm
integer,intent(out) :: ier
!Local variables--------------
integer :: cc,dd
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gatherV(xval,nelem,MPI_DOUBLE_PRECISION,recvbuf,recvcounts,displs,&
& MPI_DOUBLE_PRECISION,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
dd=0;if (size(displs)>0) dd=displs(1)
cc=size(xval);if (size(recvcounts)>0) cc=recvcounts(1)
recvbuf(dd+1:dd+cc)=xval(1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_gatherv_dp
!!***
!!****f* ABINIT/xmpi_gatherv_dp2d
!! NAME
!! xmpi_gatherv_dp2d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: double precision two-dimensional arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gatherv_dp2d(xval,nelem,recvbuf,recvcounts,displs,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gatherv_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,root,spaceComm
integer,intent(out) :: ier
!Local variables--------------
integer :: cc,dd,sz1
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gatherV(xval,nelem,MPI_DOUBLE_PRECISION,recvbuf,recvcounts,displs,&
& MPI_DOUBLE_PRECISION,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz1=size(xval,1)
dd=0;if (size(displs)>0) dd=displs(1)/sz1
cc=size(xval,2);if (size(recvcounts)>0) cc=recvcounts(1)/sz1
recvbuf(:,dd+1:dd+cc)=xval(:,1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_gatherv_dp2d
!!***
!!****f* ABINIT/xmpi_gatherv_dp3d
!! NAME
!! xmpi_gatherv_dp3d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: double precision three-dimensional arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gatherv_dp3d(xval,nelem,recvbuf,recvcounts,displs,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gatherv_dp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:,:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,root,spaceComm
integer,intent(out) :: ier
!Local variables--------------
integer :: cc,dd,sz12
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gatherV(xval,nelem,MPI_DOUBLE_PRECISION,recvbuf,recvcounts,displs,&
& MPI_DOUBLE_PRECISION,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz12=size(xval,1)*size(xval,2)
dd=0;if (size(displs)>0) dd=displs(1)/sz12
cc=size(xval,3);if (size(recvcounts)>0) cc=recvcounts(1)/sz12
recvbuf(:,:,dd+1:dd+cc)=xval(:,:,1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_gatherv_dp3d
!!***
!!****f* ABINIT/xmpi_gatherv_dp4d
!! NAME
!! xmpi_gatherv_dp4d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: double precision four-dimensional arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcounts= number of received elements
!! displs= relative offsets for incoming data
!! nelem= number of elements
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_gatherv_dp4d(xval,nelem,recvbuf,recvcounts,displs,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_gatherv_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:,:,:)
integer, DEV_CONTARRD intent(in) :: recvcounts(:),displs(:)
integer,intent(in) :: nelem,root,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: cc,dd,sz123
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_gatherV(xval,nelem,MPI_DOUBLE_PRECISION,recvbuf,recvcounts,displs,&
& MPI_DOUBLE_PRECISION,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz123=size(xval,1)*size(xval,2)*size(xval,3)
dd=0;if (size(displs)>0) dd=displs(1)/sz123
cc=size(xval,4);if (size(recvcounts)>0) cc=recvcounts(1)/sz123
recvbuf(:,:,:,dd+1:dd+cc)=xval(:,:,:,1:cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_gatherv_dp4d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_ialltoall.finc 0000664 0000000 0000000 00000003636 13701103005 0022262 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_ialltoall
!! NAME
!! xmpi_ialltoall
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_ialltoall is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (MG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_ialltoall_dp4d
!! NAME
!! xmpi_ialltoall_dp4d
!!
!! FUNCTION
!! Sends data from all to all processes.
!! Target: double precision four-dimensional arrays.
!! Non-blocking version.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_alltoall
!!
!! SOURCE
subroutine xmpi_ialltoall_dp4d(xval, sendsize, recvbuf, recvsize, comm, request)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_alltoall_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp) ABI_ASYNC, intent(in) :: xval(:,:,:,:)
real(dp) ABI_ASYNC, intent(inout) :: recvbuf(:,:,:,:)
integer,intent(in) :: sendsize,recvsize,comm
integer,intent(out) :: request
!Local variables-------------------
integer :: ierr
! *************************************************************************
#ifdef HAVE_MPI_IALLTOALL
! Requires MPI3
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_IALLTOALL(&
& xval, sendsize, MPI_DOUBLE_PRECISION,&
& recvbuf,recvsize, MPI_DOUBLE_PRECISION, comm, request, ierr)
return
end if
return
#endif
! Call the blocking version and return null request.
! write(*,*)"will block here and return fake request"
call xmpi_alltoall(xval, sendsize, recvbuf, recvsize, comm, ierr)
request = xmpi_request_null
end subroutine xmpi_ialltoall_dp4d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_ialltoallv.finc 0000664 0000000 0000000 00000011346 13701103005 0022445 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_ialltoallv_dp2d
!! NAME
!! xmpi_ialltoallv_dp2d
!!
!! FUNCTION
!! This module contains functions calling the non-blocking MPI routine IALLTOALLV
!! xmpi_ialltoallv is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (MG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! INPUTS
!! xval= buffer array
!! sendcnts= number of sent elements
!! sdispls= postions of values sent by the processor
!! rdispls= positions of values received by the processor
!! recvcnts= number of received elements
!! comm= MPI communicator
!!
!! OUTPUT
!! request= MPI request
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_ialltoallv
!!
!! SOURCE
subroutine xmpi_ialltoallv_dp2d(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,request)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_ialltoallv_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp) ABI_ASYNC, intent(in) :: xval(:,:)
real(dp) ABI_ASYNC, intent(inout) :: recvbuf(:,:)
integer ABI_ASYNC, intent(in) :: sendcnts(:),sdispls(:),rdispls(:),recvcnts(:)
integer ,intent(in) :: comm
integer ,intent(out) :: request
!Local variables-------------------
integer :: ierr
! *********************************************************************
#ifdef HAVE_MPI_IALLTOALLV
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_IALLTOALLV(xval,sendcnts,sdispls,MPI_DOUBLE_PRECISION,recvbuf,&
& recvcnts,rdispls,MPI_DOUBLE_PRECISION,comm,request,ierr)
return
end if
#endif
! Call the blocking version and return null request.
call xmpi_alltoallv(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,ierr)
request = xmpi_request_null
end subroutine xmpi_ialltoallv_dp2d
!!***
!!****f* ABINIT/xmpi_ialltoallv_int2d
!! NAME
!! xmpi_ialltoallv_int2d
!!
!! FUNCTION
!! Sends data from all to all processes.
!! Target: two-dimensional integer arrays.
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_ialltoallv
!!
!! SOURCE
subroutine xmpi_ialltoallv_int2d(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,request)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_ialltoallv_int2d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer ABI_ASYNC, intent(in) :: xval(:,:)
integer ABI_ASYNC, intent(inout) :: recvbuf(:,:)
integer ABI_ASYNC, intent(in) :: sendcnts(:),sdispls(:),rdispls(:),recvcnts(:)
integer,intent(in) :: comm
integer,intent(out) :: request
!Local variables-------------------
integer :: ierr
! *********************************************************************
#ifdef HAVE_MPI_IALLTOALLV
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_IALLTOALLV(xval,sendcnts,sdispls,MPI_INTEGER,recvbuf,&
& recvcnts,rdispls,MPI_INTEGER,comm,request,ierr)
return
end if
#endif
! Call the blocking version and return null request.
call xmpi_alltoallv(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,ierr)
request = xmpi_request_null
end subroutine xmpi_ialltoallv_int2d
!!***
!!****f* ABINIT/xmpi_ialltoallv_dp1d2
!! NAME
!! xmpi_ialltoallv_dp1d2
!!
!! FUNCTION
!! Sends data from all to all processes.
!! Target: double precision one-dimensional arrays.
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_ialltoallv
!!
!! SOURCE
subroutine xmpi_ialltoallv_dp1d2(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,request)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_ialltoallv_dp1d2'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp) ABI_ASYNC, intent(in) :: xval(:)
real(dp) ABI_ASYNC, intent(inout) :: recvbuf(:)
integer ABI_ASYNC, intent(in) :: sendcnts(:),sdispls(:),recvcnts(:),rdispls(:)
integer,intent(in) :: comm
integer,intent(out) :: request
!Local variables-------------------
integer :: ierr
! *********************************************************************
#ifdef HAVE_MPI_IALLTOALLV
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_IALLTOALLV(xval,sendcnts,sdispls,MPI_DOUBLE_PRECISION,recvbuf,&
& recvcnts,rdispls,MPI_DOUBLE_PRECISION,comm,request,ierr)
return
end if
#endif
! Call the blocking version and return null request.
call xmpi_alltoallv(xval,sendcnts,sdispls,recvbuf,recvcnts,rdispls,comm,ierr)
request = xmpi_request_null
end subroutine xmpi_ialltoallv_dp1d2
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_irecv.finc 0000664 0000000 0000000 00000011346 13701103005 0021412 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_irecv
!! NAME
!! xmpi_irecv
!!
!! FUNCTION
!! This module contains functions that call MPI routine MPI_IRECV,
!! to receive data on one processor sent by another,
!! if we compile the code using the MPI CPP flags.
!! xmpi_irecv is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! TODO
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_irecv_intv
!! NAME
!! xmpi_irecv_intv
!!
!! FUNCTION
!! Receives data from one processor sent by another.
!! Target: single integer.
!!
!! INPUTS
!! source :: rank of source process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ierr= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! NOTES
!! status of MPI_IRECV is explicitly ignored
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_irecv
!!
!! SOURCE
subroutine xmpi_irecv_intv(xval,source,tag,spaceComm,request,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_irecv_intv'
!End of the abilint section
implicit none
!Arguments-------------------------
integer ABI_ASYNC, intent(inout) :: xval
integer,intent(in) :: source,tag,spaceComm
integer,intent(out) :: ierr
integer, intent(out) :: request
!Local variables-------------------
#if defined HAVE_MPI
integer :: ier,my_tag
#endif
! *************************************************************************
ierr=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
my_tag=MOD(tag,xmpi_tag_ub)
call MPI_IRECV(xval,1,MPI_INTEGER,source,my_tag,spaceComm,request,ier)
ierr=ier
end if
#endif
end subroutine xmpi_irecv_intv
!!***
!!****f* ABINIT/xmpi_irecv_int1d
!! NAME
!! xmpi_irecv_int1d
!!
!! FUNCTION
!! Sends data from one processor to another.
!! Target: integer one-dimensional arrays.
!!
!! INPUTS
!! dest :: rank of destination process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ierr= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_irecv
!!
!! SOURCE
subroutine xmpi_irecv_int1d(xval,source,tag,spaceComm,request,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_irecv_int1d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer ABI_ASYNC, intent(inout) :: xval(:)
integer,intent(in) :: source,tag,spaceComm
integer, intent(out) :: request
integer,intent(out) :: ierr
!Local variables-------------------
#if defined HAVE_MPI
integer :: ier,n1,my_tag
#endif
! *************************************************************************
ierr=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
my_tag=MOD(tag,xmpi_tag_ub)
n1=size(xval)
call MPI_IRECV(xval,n1,MPI_INTEGER,source,my_tag,spaceComm,request,ier)
ierr=ier
end if
#endif
end subroutine xmpi_irecv_int1d
!!***
!!****f* ABINIT/xmpi_irecv_dp1d
!! NAME
!! xmpi_irecv_dp1d
!!
!! FUNCTION
!! Receives data from one proc sent by another.
!! Target: double precision one-dimensional arrays.
!!
!! INPUTS
!! source :: rank of source process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ierr= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! NOTES
!! status of MPI_IRECV is explicitly ignored
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_irecv
!!
!! SOURCE
subroutine xmpi_irecv_dp1d(xval,source,tag,spaceComm,request,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_irecv_dp1d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp) ABI_ASYNC, intent(inout) :: xval(:)
integer, intent(in) :: source,tag,spaceComm
integer, intent(out) :: ierr
integer, intent(out) :: request
!Local variables-------------------
#if defined HAVE_MPI
integer :: ier,my_tag,n1
#endif
! *************************************************************************
ierr=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
my_tag=MOD(tag,xmpi_tag_ub)
call MPI_IRECV(xval,n1,MPI_DOUBLE_PRECISION,source,my_tag,spaceComm,request,ier)
ierr=ier
end if
#endif
end subroutine xmpi_irecv_dp1d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_isend.finc 0000664 0000000 0000000 00000006263 13701103005 0021406 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_isend
!! NAME
!! xmpi_isend
!!
!! FUNCTION
!! This module contains functions that calls MPI routine MPI_ISEND,
!! to send data from one processor to another,
!! if we compile the code using the MPI CPP flags.
!! xmpi_isend is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! TODO
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_isend_int1d
!! NAME
!! xmpi_isend_int1d
!!
!! FUNCTION
!! Sends data from one processor to another.
!! Target: integer one-dimensional arrays.
!!
!! INPUTS
!! dest :: rank of destination process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ierr= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_isend_int1d(xval,dest,tag,spaceComm,request,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_isend_int1d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer ABI_ASYNC, intent(inout) :: xval(:)
integer, intent(in) :: dest,tag,spaceComm
integer, intent(out) :: ierr
integer, intent(out) :: request
!Local variables-------------------
#if defined HAVE_MPI
integer :: ier,my_tag,n1
#endif
! *************************************************************************
ierr=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
my_tag = MOD(tag,xmpi_tag_ub)
call MPI_ISEND(xval,n1,MPI_INTEGER,dest,my_tag,spaceComm,request,ier)
ierr=ier
end if
#endif
end subroutine xmpi_isend_int1d
!!***
!!****f* ABINIT/xmpi_isend_dp1d
!! NAME
!! xmpi_isend_dp1d
!!
!! FUNCTION
!! Sends data from one proc to another.
!! Target: double precision two-dimensional arrays.
!!
!! INPUTS
!! dest :: rank of destination process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ierr= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_isend_dp1d(xval,dest,tag,spaceComm,request,ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_isend_dp1d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp) ABI_ASYNC, intent(inout) :: xval(:)
integer, intent(in) :: dest,tag,spaceComm
integer, intent(out) :: ierr
integer, intent(out) :: request
!Local variables-------------------
#if defined HAVE_MPI
integer :: ier,my_tag,n1
#endif
! *************************************************************************
ierr=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval)
my_tag = MOD(tag,xmpi_tag_ub)
call MPI_ISEND(xval,n1,MPI_DOUBLE_PRECISION,dest,my_tag,spaceComm,request,ier)
ierr=ier
end if
#endif
end subroutine xmpi_isend_dp1d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_isum.finc 0000664 0000000 0000000 00000004017 13701103005 0021254 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_isum
!! NAME
!! xmpi_isum
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_isum is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (MG)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTES
!! MPI_IALLREDUCE(SENDBUF, RECVBUF, COUNT, DATATYPE, OP, COMM, REQUEST, IERROR)
!! SENDBUF(*), RECVBUF(*)
!! INTEGER COUNT, DATATYPE, OP, COMM, REQUEST, IERROR
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_isum_int0d
!! NAME
!! xmpi_isum_int0d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: scalar integers.
!! Non-blocking version.
!!
!! INPUTS
!!
!! OUTPUT
!!
!! SOURCE
subroutine xmpi_isum_int0d(xval, xsum, comm, request, ierr)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_alltoall_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, intent(in) :: xval
integer ABI_ASYNC, intent(out) :: xsum
integer,intent(in) :: comm
integer,intent(out) :: ierr, request
!Local variables-------------------
integer :: itmp
! *************************************************************************
#ifdef HAVE_MPI_IALLREDUCE
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_IALLREDUCE(xval, xsum, 1, MPI_INTEGER, MPI_SUM, comm, request,ierr)
!write(std_out,*)"After MPI_IALLREDUCE"
return
end if
xsum = xval; request = xmpi_request_null
return
#endif
! Call the blocking version and return null request.
!write(std_out,*)"will block here and return fake request"
itmp = xval
call xmpi_sum(itmp, comm, ierr)
xsum = itmp; request = xmpi_request_null
end subroutine xmpi_isum_int0d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_land_lor.finc 0000664 0000000 0000000 00000012500 13701103005 0022065 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_land_log0d
!! NAME
!! xmpi_land_log0d
!!
!! FUNCTION
!! Logical OR accross the nodes.
!! Combines value from all processes and distribute the result back to all processes.
!! Target: logical scalar
!!
!! SOURCE
subroutine xmpi_land_log0d(xval, comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_land_log0d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
logical,intent(inout) :: xval
integer,intent(in) :: comm
#ifdef HAVE_MPI
!Local variables-------------------------------
integer :: ierr
logical :: out_val
! *************************************************************************
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_ALLREDUCE(xval, out_val, 1, MPI_LOGICAL, MPI_LAND, comm, ierr)
xval = out_val
end if
#endif
end subroutine xmpi_land_log0d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_lor_log1d
!! NAME
!! xmpi_lor_log1d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: one-dimensional logical arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_lor_log1d(xval,comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_lor_log1d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: comm
logical, DEV_CONTARRD intent(inout) :: xval(:)
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: ierr,n1
logical,allocatable :: xsum(:)
#endif
! *************************************************************************
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
n1 = size(xval)
ABI_STAT_ALLOCATE(xsum,(n1), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_lor_log1d')
call MPI_ALLREDUCE(xval,xsum,n1,MPI_LOGICAL,MPI_LOR,comm,ierr)
xval (:) = xsum(:)
ABI_DEALLOCATE(xsum)
end if
#endif
end subroutine xmpi_lor_log1d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_lor_log2d
!! NAME
!! xmpi_lor_log2d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: two-dimensional logical arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_lor_log2d(xval,comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_lor_log2d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: comm
logical, DEV_CONTARRD intent(inout) :: xval(:,:)
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: n1,n2,ierr
logical,allocatable :: xsum(:,:)
#endif
! *************************************************************************
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
n1 = size(xval,1)
n2 = size(xval,2)
ABI_STAT_ALLOCATE(xsum,(n1,n2), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_lor_log2d')
call MPI_ALLREDUCE(xval,xsum,n1*n2,MPI_LOGICAL,MPI_LOR,comm,ierr)
xval (:,:) = xsum(:,:)
ABI_DEALLOCATE(xsum)
end if
#endif
end subroutine xmpi_lor_log2d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_lor_log3d
!! NAME
!! xmpi_lor_log3d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: three-dimensional logical arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_lor_log3d(xval,comm)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_lor_log3d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer,intent(in) :: comm
logical, DEV_CONTARRD intent(inout) :: xval(:,:,:)
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,ierr
logical,allocatable :: xsum(:,:,:)
#endif
! *************************************************************************
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
n1 = size(xval,1)
n2 = size(xval,2)
n3 = size(xval,3)
! #if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
! call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3,MPI_LOGICAL,MPI_LOR,comm,ierr)
! #else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3), ierr)
if (ierr/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_lor_log3d')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3,MPI_LOGICAL,MPI_LOR,comm,ierr)
xval (:,:,:) = xsum(:,:,:)
ABI_DEALLOCATE(xsum)
! #endif
end if
#endif
end subroutine xmpi_lor_log3d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_max.finc 0000664 0000000 0000000 00000013170 13701103005 0021064 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_max_int0d_i4b
!! NAME
!! xmpi_max_int0d_i4b
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_max is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (AR,XG,MB)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! CHILDREN
!! mpi_allreduce
!!
!! SOURCE
subroutine xmpi_max_int0d_i4b(xval,xmax,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_max_int0d_i4b'
!End of the abilint section
implicit none
!Arguments-------------------------
integer ,intent(in) :: xval
integer, intent(out) :: xmax
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
integer :: arr_xval(1),arr_xmax(1)
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
arr_xval(1) = xval
call MPI_ALLREDUCE(arr_xval,arr_xmax,1,MPI_INTEGER,MPI_MAX,comm,ier)
xmax = arr_xmax(1)
else
#endif
xmax=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_max_int0d_i4b
!!***
!!****f* ABINIT/xmpi_max_int0d_i8b
!! NAME
!! xmpi_max_int0d_i8b
!!
!! FUNCTION
!!
!! CHILDREN
!! mpi_allreduce
!!
!! SOURCE
subroutine xmpi_max_int0d_i8b(xval,xmax,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_max_int0d_i8b'
!End of the abilint section
implicit none
!Arguments-------------------------
integer(i8b) ,intent(in) :: xval
integer(i8b), intent(out) :: xmax
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
integer(i8b) :: arr_xval(1),arr_xmax(1)
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
arr_xval(1) = xval
call MPI_ALLREDUCE(arr_xval,arr_xmax,1,MPI_INTEGER8,MPI_MAX,comm,ier)
xmax = arr_xmax(1)
else
#endif
xmax=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_max_int0d_i8b
!!***
!!****f* ABINIT/xmpi_max_int
!! NAME
!! xmpi_max_int
!!
!! SOURCE
subroutine xmpi_max_int(xval,xmax,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_max_int'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(in) :: xval(:)
integer, DEV_CONTARRD intent(out):: xmax(:)
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
integer :: s1
! *************************************************************************
ier=0
s1 =SIZE(xval)
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_ALLREDUCE(xval,xmax,s1,MPI_INTEGER,MPI_MAX,comm,ier)
else
#endif
xmax=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_max_int
!!***
!!****f* ABINIT/xmpi_max_dpv
!! NAME
!! xmpi_max_dpv
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: scalar double precisions.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!! xmax= number of elements in send buffer
!!
!! SOURCE
subroutine xmpi_max_dpv(xval,xmax,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_max_dpv'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp),intent(in) :: xval
real(dp),intent(out) :: xmax
integer ,intent(in) :: comm
integer ,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_ALLREDUCE(xval,xmax,1,MPI_DOUBLE_PRECISION,MPI_MAX,comm,ier)
else
#endif
xmax=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_max_dpv
!!***
!!****f* ABINIT/xmpi_max_dp0d_ip
!! NAME
!! xmpi_max_dp0d_ip
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: scalar double precisions. In place operation
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval=
!! in input: the value on the local processor
!! in output: the maximum inside the given communicator.
!!
!! SOURCE
subroutine xmpi_max_dp0d_ip(ioval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_max_dpv'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp),intent(inout) :: ioval
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
real(dp) :: xmax
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_ALLREDUCE(ioval,xmax,1,MPI_DOUBLE_PRECISION,MPI_MAX,comm,ier)
ioval = xmax
end if
#endif
end subroutine xmpi_max_dp0d_ip
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_min.finc 0000664 0000000 0000000 00000005350 13701103005 0021063 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_min_intv
!! NAME
!! xmpi_min_intv
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_min is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (AR,XG,MB)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_allreduce
!!
!! SOURCE
subroutine xmpi_min_intv(xval,xmin,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_min_intv'
!End of the abilint section
implicit none
!Arguments-------------------------
integer ,intent(in) :: xval
integer ,intent(out) :: xmin
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
integer :: arr_xval(1),arr_xmin(1)
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
arr_xval(1) = xval
call MPI_ALLREDUCE(arr_xval,arr_xmin,1,MPI_INTEGER,MPI_MIN,spaceComm,ier)
xmin = arr_xmin(1)
else
#endif
xmin=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_min_intv
!!***
!!****f* ABINIT/xmpi_min_dpv
!! NAME
!! xmpi_min_dpv
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: scalar double precisions.
!!
!! INPUTS
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!! xmin= number of elements in send buffer
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_allreduce
!!
!! SOURCE
subroutine xmpi_min_dpv(xval,xmin,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_min_dpv'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp),intent(in) :: xval
real(dp),intent(out) :: xmin
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
real(dp) :: arr_xval(1),arr_xmin(1)
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
arr_xval(1) = xval
call MPI_ALLREDUCE(arr_xval,arr_xmin,1,MPI_DOUBLE_PRECISION,MPI_MIN,spaceComm,ier)
xmin = arr_xmin(1)
else
#endif
xmin=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_min_dpv
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_recv.finc 0000664 0000000 0000000 00000022113 13701103005 0021233 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_recv
!! NAME
!! xmpi_recv
!!
!! FUNCTION
!! This module contains functions that call MPI routine MPI_RECV,
!! to receive data on one processor sent by another,
!! if we compile the code using the MPI CPP flags.
!! xmpi_recv is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! TODO
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_recv_intv
!! NAME
!! xmpi_recv_intv
!!
!! FUNCTION
!! Receives data from one processor sent by another.
!! Target: single integer.
!!
!! INPUTS
!! source :: rank of source process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! NOTES
!! status of MPI_RECV is explicitly ignored
!!
!! SOURCE
subroutine xmpi_recv_intv(xval,source,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_recv_intv'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: xval
integer,intent(in) :: source,tag,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
my_tag=MOD(tag,xmpi_tag_ub)
call MPI_RECV(xval,1,MPI_INTEGER,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
end subroutine xmpi_recv_intv
!!***
!!****f* ABINIT/xmpi_recv_int1d
!! NAME
!! xmpi_recv_int1d
!!
!! FUNCTION
!! Receives data from one proc sent by another.
!! Target: integer one-dimensional arrays.
!!
!! INPUTS
!! source :: rank of source process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! NOTES
!! status of MPI_RECV is explicitly ignored
!!
!!
!! INPUTS
!! source :: rank of source process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! NOTES
!! status of MPI_RECV is explicitly ignored
!!
!! SOURCE
subroutine xmpi_recv_int1d(xval,source,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_recv_int1d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: source,tag,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: my_tag, n1
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
my_tag = MOD(tag,xmpi_tag_ub)
call MPI_RECV(xval,n1,MPI_INTEGER,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
end subroutine xmpi_recv_int1d
!!***
!!****f* ABINIT/xmpi_recv_int2d
!! NAME
!! xmpi_recv_int2d
!!
!! FUNCTION
!! Receives data from one proc sent by another.
!! Target: integer two-dimensional arrays.
!!
!! INPUTS
!! source :: rank of source process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! NOTES
!! status of MPI_RECV is explicitly ignored
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_recv
!!
!! SOURCE
subroutine xmpi_recv_int2d(xval,source,tag,spaceComm,ier)
use defs_basis
#if defined HAVE_MPI2 && ! defined HAVE_MPI_INCLUDED_ONCE
use mpi
#endif
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_recv_int2d'
!End of the abilint section
implicit none
#if defined HAVE_MPI1
include 'mpif.h'
#endif
!Arguments-------------------------
integer,intent(inout) :: xval(:,:)
integer ,intent(in) :: source,tag,spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
my_tag=MOD(tag,xmpi_tag_ub+1)
call MPI_RECV(xval,n1*n2,MPI_INTEGER,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
end subroutine xmpi_recv_int2d
!!***
!!****f* ABINIT/xmpi_recv_dp1d
!! NAME
!! xmpi_recv_dp1d
!!
!! FUNCTION
!! Receives data from one proc sent by another.
!! Target: double precision one-dimensional arrays.
!!
!! INPUTS
!! source :: rank of source process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! NOTES
!! status of MPI_RECV is explicitly ignored
!!
!! SOURCE
subroutine xmpi_recv_dp1d(xval,source,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_recv_dp1d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:)
integer ,intent(in) :: source,tag,spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
my_tag = MOD(tag,xmpi_tag_ub)
call MPI_RECV(xval,n1,MPI_DOUBLE_PRECISION,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
end subroutine xmpi_recv_dp1d
!!***
!!****f* ABINIT/xmpi_recv_dp2d
!! NAME
!! xmpi_recv_dp2d
!!
!! FUNCTION
!! Receives data from one proc sent by another.
!! Target: double precision two-dimensional arrays.
!!
!! INPUTS
!! source :: rank of source process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! NOTES
!! status of MPI_RECV is explicitly ignored
!!
!! SOURCE
subroutine xmpi_recv_dp2d(xval,source,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_recv_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:)
integer ,intent(in) :: source,tag,spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
my_tag=MOD(tag,xmpi_tag_ub)
call MPI_RECV(xval,n1*n2,MPI_DOUBLE_PRECISION,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
end subroutine xmpi_recv_dp2d
!!***
!!****f* ABINIT/xmpi_recv_dp3d
!! NAME
!! xmpi_recv_dp3d
!!
!! FUNCTION
!! Receives data from one proc sent by another.
!! Target: double precision three-dimensional arrays.
!!
!! INPUTS
!! source :: rank of source process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! NOTES
!! status of MPI_RECV is explicitly ignored
!!
!! SOURCE
subroutine xmpi_recv_dp3d(xval,source,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_recv_dp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer ,intent(in) :: source,tag,spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
my_tag=MOD(tag,xmpi_tag_ub)
call MPI_RECV(xval,n1*n2*n3,MPI_DOUBLE_PRECISION,source,my_tag,spaceComm,MPI_STATUS_IGNORE,ier)
end if
#endif
end subroutine xmpi_recv_dp3d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_scatterv.finc 0000664 0000000 0000000 00000025471 13701103005 0022141 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_scatterv
!! NAME
!! xmpi_scatterv
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_scatterv is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (MT)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_scatterv_int
!! NAME
!! xmpi_scatterv_int
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: one-dimensional integer arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcount= number of received elements
!! displs= relative offsets for incoming data (array)
!! sendcounts= number of sent elements (array)
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!!
!! SOURCE
subroutine xmpi_scatterv_int(xval,sendcounts,displs,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_scatterv_int'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(in) :: xval(:)
integer, DEV_CONTARRD intent(inout) :: recvbuf(:)
integer, DEV_CONTARRD intent(in) :: sendcounts(:),displs(:)
integer,intent(in) :: recvcount,root,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: dd
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_SCATTERV(xval,sendcounts,displs,MPI_INTEGER,recvbuf,recvcount,&
& MPI_INTEGER,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
dd=0;if (size(displs)>0) dd=displs(1)
recvbuf(1:recvcount)=xval(dd+1:dd+recvcount)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_scatterv_int
!!***
!!****f* ABINIT/xmpi_scatterv_int2d
!! NAME
!! xmpi_scatterv_int2d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: two-dimensional integer arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcount= number of received elements
!! displs= relative offsets for incoming data (array)
!! sendcounts= number of sent elements (array)
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_scatterv_int2d(xval,sendcounts,displs,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_scatterv_int2d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(in) :: xval(:,:)
integer, DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer, DEV_CONTARRD intent(in) :: sendcounts(:),displs(:)
integer,intent(in) :: recvcount,root,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: cc,dd,sz1
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_SCATTERV(xval,sendcounts,displs,MPI_INTEGER,recvbuf,recvcount,&
& MPI_INTEGER,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz1=size(recvbuf,1);cc=recvcount/sz1
dd=0;if (size(displs)>0) dd=displs(1)/sz1
recvbuf(:,1:cc)=xval(:,dd+1:dd+cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_scatterv_int2d
!!***
!!****f* ABINIT/xmpi_scatterv_dp
!! NAME
!! xmpi_scatterv_dp
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: one-dimensional real arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcount= number of received elements
!! displs= relative offsets for incoming data (array)
!! sendcounts= number of sent elements (array)
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_scatterv_dp(xval,sendcounts,displs,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_scatterv_dp'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:)
integer, DEV_CONTARRD intent(in) :: sendcounts(:),displs(:)
integer,intent(in) :: recvcount,root,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: dd
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_SCATTERV(xval,sendcounts,displs,MPI_DOUBLE_PRECISION,recvbuf,recvcount,&
& MPI_DOUBLE_PRECISION,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
dd=0;if (size(displs)>0) dd=displs(1)
recvbuf(1:recvcount)=xval(dd+1:dd+recvcount)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_scatterv_dp
!!***
!!****f* ABINIT/xmpi_scatterv_dp2d
!! NAME
!! xmpi_scatterv_dp2d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: two-dimensional real arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcount= number of received elements
!! displs= relative offsets for incoming data (array)
!! sendcounts= number of sent elements (array)
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_scatterv_dp2d(xval,sendcounts,displs,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_scatterv_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:)
integer, DEV_CONTARRD intent(in) :: sendcounts(:),displs(:)
integer,intent(in) :: recvcount,root,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: cc,dd,sz1
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_SCATTERV(xval,sendcounts,displs,MPI_DOUBLE_PRECISION,recvbuf,recvcount,&
& MPI_DOUBLE_PRECISION,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz1=size(recvbuf,1);cc=recvcount/sz1
dd=0;if (size(displs)>0) dd=displs(1)/sz1
recvbuf(:,1:cc)=xval(:,dd+1:dd+cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_scatterv_dp2d
!!***
!!****f* ABINIT/xmpi_scatterv_dp3d
!! NAME
!! xmpi_scatterv_dp3d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: three-dimensional real arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcount= number of received elements
!! displs= relative offsets for incoming data (array)
!! sendcounts= number of sent elements (array)
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_scatterv_dp3d(xval,sendcounts,displs,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_scatterv_dp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:,:)
integer, DEV_CONTARRD intent(in) :: sendcounts(:),displs(:)
integer,intent(in) :: recvcount,root,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: cc,dd,sz12
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_SCATTERV(xval,sendcounts,displs,MPI_DOUBLE_PRECISION,recvbuf,recvcount,&
& MPI_DOUBLE_PRECISION,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz12=size(recvbuf,1)*size(recvbuf,2);cc=recvcount/sz12
dd=0;if (size(displs)>0) dd=displs(1)/sz12
recvbuf(:,:,1:cc)=xval(:,:,dd+1:dd+cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_scatterv_dp3d
!!***
!!****f* ABINIT/xmpi_scatterv_dp4d
!! NAME
!! xmpi_scatterv_dp4d
!!
!! FUNCTION
!! Gathers data from all tasks and delivers it to all.
!! Target: four-dimensional real arrays.
!!
!! INPUTS
!! xval= buffer array
!! recvcount= number of received elements
!! displs= relative offsets for incoming data (array)
!! sendcounts= number of sent elements (array)
!! root= rank of receiving process
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! recvbuf= received buffer
!!
!! SOURCE
subroutine xmpi_scatterv_dp4d(xval,sendcounts,displs,recvbuf,recvcount,root,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_scatterv_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:,:,:)
real(dp), DEV_CONTARRD intent(inout) :: recvbuf(:,:,:,:)
integer, DEV_CONTARRD intent(in) :: sendcounts(:),displs(:)
integer,intent(in) :: recvcount,root,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
integer :: cc,dd,sz123
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_SCATTERV(xval,sendcounts,displs,MPI_DOUBLE_PRECISION,recvbuf,recvcount,&
& MPI_DOUBLE_PRECISION,root,spaceComm,ier)
else if (spaceComm == MPI_COMM_SELF) then
#endif
sz123=size(recvbuf,1)*size(recvbuf,2)*size(recvbuf,2);cc=recvcount/sz123
dd=0;if (size(displs)>0) dd=displs(1)/sz123
recvbuf(:,:,:,1:cc)=xval(:,:,:,dd+1:dd+cc)
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_scatterv_dp4d
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_send.finc 0000664 0000000 0000000 00000020435 13701103005 0021232 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_send
!! NAME
!! xmpi_send
!!
!! FUNCTION
!! This module contains functions that calls MPI routine MPI_SEND,
!! to send data from one processor to another,
!! if we compile the code using the MPI CPP flags.
!! xmpi_send is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_send_intv
!! NAME
!! xmpi_send_intv
!!
!! FUNCTION
!! Sends data from one processor to another.
!! Target: single integer.
!!
!! INPUTS
!! dest :: rank of destination process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_send_intv(xval,dest,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_send_intv'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: xval
integer,intent(in) :: dest,tag,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
my_tag = MOD(tag,xmpi_tag_ub)
call MPI_SEND(xval,1,MPI_INTEGER,dest,my_tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_send_intv
!!***
!!****f* ABINIT/xmpi_send_int1d
!! NAME
!! xmpi_send_int1d
!!
!! FUNCTION
!! Sends data from one processor to another.
!! Target: integer one-dimensional arrays.
!!
!! INPUTS
!! dest :: rank of destination process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_send_int1d(xval,dest,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_send_int1d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: dest,tag,spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: my_tag, n1
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
my_tag = MOD(tag,xmpi_tag_ub)
call MPI_SEND(xval,n1,MPI_INTEGER,dest,my_tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_send_int1d
!!***
!!****f* ABINIT/xmpi_send_int2d
!! NAME
!! xmpi_send_int2d
!!
!! FUNCTION
!! Sends data from one proc to another.
!! Target: integer two-dimensional arrays.
!!
!! INPUTS
!! dest :: rank of destination process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_send
!!
!! SOURCE
subroutine xmpi_send_int2d(xval,dest,tag,spaceComm,ier)
use defs_basis
#if defined HAVE_MPI2 && ! defined HAVE_MPI_INCLUDED_ONCE
use mpi
#endif
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_send_int2d'
!End of the abilint section
implicit none
#if defined HAVE_MPI1
include 'mpif.h'
#endif
!Arguments-------------------------
integer,intent(inout) :: xval(:,:)
integer ,intent(in) :: dest,tag,spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
my_tag = MOD(tag,xmpi_tag_ub+1)
call MPI_SEND(xval,n1*n2,MPI_INTEGER,dest,my_tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_send_int2d
!!***
!!****f* ABINIT/xmpi_send_dp1d
!! NAME
!! xmpi_send_dp1d
!!
!! FUNCTION
!! Sends data from one proc to another.
!! Target: double precision one-dimensional arrays.
!!
!! INPUTS
!! dest :: rank of destination process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_send_dp1d(xval,dest,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_send_dp1d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:)
integer ,intent(in) :: dest,tag,spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
my_tag = MOD(tag,xmpi_tag_ub)
call MPI_SEND(xval,n1,MPI_DOUBLE_PRECISION,dest,my_tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_send_dp1d
!!***
!!****f* ABINIT/xmpi_send_dp2d
!! NAME
!! xmpi_send_dp2d
!!
!! FUNCTION
!! Sends data from one proc to another.
!! Target: double precision two-dimensional arrays.
!!
!! INPUTS
!! dest :: rank of destination process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_send_dp2d(xval,dest,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_send_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:)
integer ,intent(in) :: dest,tag,spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
my_tag = MOD(tag,xmpi_tag_ub)
call MPI_SEND(xval,n1*n2,MPI_DOUBLE_PRECISION,dest,my_tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_send_dp2d
!!***
!!****f* ABINIT/xmpi_send_dp3d
!! NAME
!! xmpi_send_dp3d
!!
!! FUNCTION
!! Sends data from one proc to another.
!! Target: double precision three-dimensional arrays.
!!
!! INPUTS
!! dest :: rank of destination process
!! tag :: integer message tag
!! spaceComm :: MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_send_dp3d(xval,dest,tag,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_send_dp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer ,intent(in) :: dest,tag,spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,my_tag
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
n1=size(xval,dim=1)
n2=size(xval,dim=2)
n3=size(xval,dim=3)
my_tag = MOD(tag,xmpi_tag_ub)
call MPI_SEND(xval,n1*n2*n3,MPI_DOUBLE_PRECISION,dest,my_tag,spaceComm,ier)
end if
#endif
end subroutine xmpi_send_dp3d
!!***
!
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_sum.finc 0000664 0000000 0000000 00000172001 13701103005 0021102 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_sum_int
!! NAME
!! xmpi_sum_int
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_sum is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (AR,XG,MB)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! NOTES
!! MPI2 defines an option MPI_IN_PLACE to do the SUM in-place in the case of intra-communicators.
!! The additional array xsum is therefore not needed if MPI_INPLACE is defined.
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_allreduce,xmpi_abort
!!
!! SOURCE
subroutine xmpi_sum_int(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_int'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: n1
integer,allocatable :: xsum(:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
n1 = size(xval)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1,MPI_INTEGER,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_int')
call MPI_ALLREDUCE(xval,xsum,n1,MPI_INTEGER,MPI_SUM,comm,ier)
xval (:) = xsum(:)
ABI_DEALLOCATE(xsum)
#endif
end if
#endif
end subroutine xmpi_sum_int
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_intv
!! NAME
!! xmpi_sum_intv
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: scalar integers.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_intv(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_intv'
!End of the abilint section
implicit none
!Arguments----------------------
integer,intent(inout) :: xval
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables----------------
#if defined HAVE_MPI
integer :: xsum
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
call MPI_ALLREDUCE(xval,xsum,1,MPI_INTEGER,MPI_SUM,comm,ier)
xval = xsum
end if
#endif
end subroutine xmpi_sum_intv
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_intv2
!! NAME
!! xmpi_sum_intv2
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: scalar integer without transfers.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!! xsum= receive buffer
!!
!! SOURCE
subroutine xmpi_sum_intv2(xval,xsum,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_intv2'
!End of the abilint section
implicit none
!Arguments---------------------
integer,intent(inout) :: xval,xsum
integer,intent(in) :: comm
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
call MPI_ALLREDUCE(xval,xsum,1,MPI_INTEGER,MPI_SUM,comm,ier)
else
#endif
xsum=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_sum_intv2
!!***
!!****f* ABINIT/xmpi_sum_intn
!! NAME
!! xmpi_sum_intn
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: one-dimensional integer arrays.
!!
!! INPUTS
!! n1= first dimension of the array
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_intn(xval,n1,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_intn'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: n1
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: nproc_space_comm
integer , allocatable :: xsum(:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
!Accumulate xval on all proc. in comm
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1,MPI_INTEGER,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_intn')
call MPI_ALLREDUCE(xval,xsum,n1,MPI_INTEGER,MPI_SUM,comm,ier)
xval (:) = xsum(:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_intn
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_int2t
!! NAME
!! xmpi_sum_int2t
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: one-dimensional integer array without transfers.
!!
!! INPUTS
!! n1= first dimension of the array
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!! xsum= receive buffer
!!
!! SOURCE
subroutine xmpi_sum_int2t(xval,xsum,n1,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_int2t'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:),xsum(:)
integer,intent(in) :: n1
integer,intent(in) :: comm
integer,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
call MPI_ALLREDUCE(xval,xsum,n1,MPI_INTEGER,MPI_SUM,comm,ier)
else
#endif
xsum=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_sum_int2t
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_int2d
!! NAME
!! xmpi_sum_int2d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: two-dimensional integer arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_int2d(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_int2d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2, nproc_space_comm
integer,allocatable :: xsum(:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2,MPI_INTEGER,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2), ier)
if (ier/=0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_int2d')
call MPI_ALLREDUCE(xval,xsum,n1*n2,MPI_INTEGER,MPI_SUM,comm,ier)
xval (:,:) = xsum(:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_int2d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_int3d
!! NAME
!! xmpi_sum_int3d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: three-dimensional integer arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_int3d(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_int3d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,nproc_space_comm
integer,allocatable :: xsum(:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
!Accumulate xval on all proc. in comm
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3,MPI_INTEGER,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_int3d')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3,MPI_INTEGER,MPI_SUM,comm,ier)
xval (:,:,:) = xsum(:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_int3d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_int4d
!! NAME
!! xmpi_sum_int4d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: four-diemnsional integer arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_int4d(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_int4d'
!End of the abilint section
implicit none
!Arguments-------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4
integer :: nproc_space_comm
integer,allocatable :: xsum(:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
!Accumulate xval on all proc. in comm
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
n4 =size(xval,dim=4)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4,MPI_INTEGER,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_int4d')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4,MPI_INTEGER,MPI_SUM,comm,ier)
xval (:,:,:,:) = xsum(:,:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_int4d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp
!! NAME
!! xmpi_sum_dp
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: one-dimensional double precision arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_dp(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,nproc_space_comm
real(dp),allocatable :: xsum(:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_dp')
call MPI_ALLREDUCE(xval,xsum,n1,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
xval (:) = xsum(:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_dp
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dpvt
!! NAME
!! xmpi_sum_dpvt
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: scalar double precisions.
!!
!! INPUTS
!! xval= buffer array
!! comm= MPI communicator
!!
!! OUTPUT
!! xsum= receive buffer
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! None
!!
!! SOURCE
subroutine xmpi_sum_dpvt(xval,xsum,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dpvt'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp),intent(in) :: xval
real(dp),intent(out) :: xsum
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
!Accumulate xval on all proc. in comm
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
call MPI_ALLREDUCE(xval,xsum,1,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
else
xsum=xval
end if
else
#endif
xsum=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_sum_dpvt
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dpv
!! NAME
!! xmpi_sum_dpv
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: scalar double precisions.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_dpv(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dpv'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp),intent(inout) :: xval
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: nproc_space_comm
real(dp) :: xsum
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
!Accumulate xval on all proc. in comm
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
call MPI_ALLREDUCE(xval,xsum,1,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
xval = xsum
end if
end if
#endif
end subroutine xmpi_sum_dpv
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dpn
!! NAME
!! xmpi_sum_dpn
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: one-dimensional double precision arrays.
!!
!! INPUTS
!! n1= first dimension of the array
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_dpn(xval,n1,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dpn'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:)
integer ,intent(in) :: n1
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: nproc_space_comm
real(dp) , allocatable :: xsum(:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_dpn')
call MPI_ALLREDUCE(xval,xsum,n1,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
xval (:) = xsum(:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_dpn
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp2d
!! NAME
!! xmpi_sum_dp2d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precision two-dimensional arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_dp2d(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:)
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,nproc_space_comm
real(dp),allocatable :: xsum(:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
! Accumulate xval on all proc. in comm
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_dp2d')
call MPI_ALLREDUCE(xval,xsum,n1*n2,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
xval (:,:) = xsum(:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_dp2d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp3d
!! NAME
!! xmpi_sum_dp3d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precision three-dimensional arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_dp3d(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,nproc_space_comm
real(dp),allocatable :: xsum(:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
! Accumulate xval on all proc. in comm
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_dp3d')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
xval (:,:,:) = xsum(:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_dp3d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp4d
!! NAME
!! xmpi_sum_dp4d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precision four-dimensional arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_dp4d(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp),DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,nproc_space_comm
real(dp),allocatable :: xsum(:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
! Accumulate xval on all proc. in comm
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_dp4d')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
xval (:,:,:,:) = xsum(:,:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_dp4d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp5d
!! NAME
!! xmpi_sum_dp5d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precision five-dimensional arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_dp5d(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp5d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:)
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,nproc_space_comm
real(dp),allocatable :: xsum(:,:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
n5 = size(xval,dim=5)
! Accumulate xval on all proc. in comm
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4*n5,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_dp5d')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4*n5,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
xval (:,:,:,:,:) = xsum(:,:,:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_dp5d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp6d
!! NAME
!! xmpi_sum_dp6d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precision six-dimensional arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_dp6d(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp6d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:,:)
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,n6,nproc_space_comm
real(dp), allocatable :: xsum(:,:,:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
n5 = size(xval,dim=5)
n6 = size(xval,dim=6)
! Accumulate xval on all proc. in comm
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4*n5*n6,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5,n6), ier)
if (ier/=0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_dp6d')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4*n5*n6,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
xval (:,:,:,:,:,:) = xsum(:,:,:,:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_dp6d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp7d
!! NAME
!! xmpi_sum_dp7d
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precision six-dimensional arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_dp7d(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp7d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:,:,:)
integer ,intent(in) :: comm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,n6,n7,nproc_space_comm
real(dp),allocatable :: xsum(:,:,:,:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
n5 = size(xval,dim=5)
n6 = size(xval,dim=6)
n7 = size(xval,dim=7)
! Accumulate xval on all proc. in comm
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4*n5*n6*n7,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5,n6,n7), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_dp7d')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4*n5*n6*n7,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
xval (:,:,:,:,:,:,:) = xsum(:,:,:,:,:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_dp7d
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp2t
!! NAME
!! xmpi_sum_dp2t
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precision one-dimensional array without transfers.
!!
!! INPUTS
!! n1= first dimension of the array
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!! xsum= receive buffer
!!
!! SOURCE
subroutine xmpi_sum_dp2t(xval,xsum,n1,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp2t'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:),xsum(:)
integer ,intent(in) :: n1
integer ,intent(in) :: comm
integer ,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
call MPI_ALLREDUCE(xval,xsum,n1,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
else
#endif
xsum=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_sum_dp2t
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp2d2t
!! NAME
!! xmpi_sum_dp2d2t
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precisions bi-dimensional array
!!
!! INPUTS
!! n = total send size
!! xval= buffer array
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! xsum= receive buffer
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SOURCE
subroutine xmpi_sum_dp2d2t(xval,xsum,n,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp2d2t'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(in) :: xval(:,:)
real(dp), DEV_CONTARRD intent(out) :: xsum(:,:)
integer ,intent(in) :: n
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
!Accumulate xval on all proc. in spaceComm
if (spaceComm /= MPI_COMM_SELF .and. spaceComm /= MPI_COMM_NULL) then
call MPI_ALLREDUCE(xval,xsum,n,MPI_DOUBLE_PRECISION,MPI_SUM,spaceComm,ier)
else
#endif
xsum=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_sum_dp2d2t
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp3d2t
!! NAME
!! xmpi_sum_dp3d2t
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precision three-dimensional array without transfers.
!!
!! INPUTS
!! n1= first dimension of the array
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!! xsum= receive buffer
!!
!! SOURCE
subroutine xmpi_sum_dp3d2t(xval,xsum,n1,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp3d2t'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:),xsum(:,:,:)
integer ,intent(in) :: n1
integer ,intent(in) :: comm
integer ,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
call MPI_ALLREDUCE(xval,xsum,n1,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
else
#endif
xsum=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_sum_dp3d2t
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_dp4d2t
!! NAME
!! xmpi_sum_dp4d2t
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: double precision four-dimensional array without transfers.
!!
!! INPUTS
!! n1= first dimension of the array
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!! xsum= receive buffer
!!
!! SOURCE
subroutine xmpi_sum_dp4d2t(xval,xsum,n1,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_dp4d2t'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:),xsum(:,:,:,:)
integer ,intent(in) :: n1
integer ,intent(in) :: comm
integer ,intent(out) :: ier
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
! Accumulate xval on all proc. in comm
call MPI_ALLREDUCE(xval,xsum,n1,MPI_DOUBLE_PRECISION,MPI_SUM,comm,ier)
else
#endif
xsum=xval
#if defined HAVE_MPI
end if
#endif
end subroutine xmpi_sum_dp4d2t
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c0dc
!! NAME
!! xmpi_sum_c0dc
!!
!! FUNCTION
!! Combines values from all processes and distribute the result back to all processes.
!! Target: double complex scalar
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= scalar to be summed.
!!
!! SOURCE
subroutine xmpi_sum_c0dc(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c0dc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc),intent(inout) :: xval
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: nproc_space_comm
complex(dpc) :: xsum
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
call MPI_ALLREDUCE(xval,xsum,1,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
xval = xsum
end if
end if
#endif
end subroutine xmpi_sum_c0dc
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c1dc
!! NAME
!! xmpi_sum_c1dc
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: one-dimensional double complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c1dc(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c1dc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,nproc_space_comm
complex(dpc) , allocatable :: xsum(:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c1dc')
call MPI_ALLREDUCE(xval,xsum,n1,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
xval (:) = xsum(:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c1dc
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c2dc
!! NAME
!! xmpi_sum_c2dc
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: two-dimensional double complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c2dc(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c2dc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2, nproc_space_comm
complex(dpc),allocatable :: xsum(:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c2dc')
call MPI_ALLREDUCE(xval,xsum,n1*n2,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
xval (:,:) = xsum(:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c2dc
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c3dc
!! NAME
!! xmpi_sum_c3dc
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: three-dimensional double complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c3dc(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c3dc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,nproc_space_comm
complex(dpc),allocatable :: xsum(:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c3dc')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
xval (:,:,:) = xsum(:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c3dc
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c4dc
!! NAME
!! xmpi_sum_c4dc
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: four-dimensional double complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c4dc(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c4dc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,nproc_space_comm
complex(dpc),allocatable :: xsum(:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
n4 =size(xval,dim=4)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c4dc')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
xval (:,:,:,:) = xsum(:,:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c4dc
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c5dc
!! NAME
!! xmpi_sum_c5dc
!!
!! FUNCTION
!! Combines values from all processes and distribute the result back to all processes.
!! Target: five-dimensional double precision complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c5dc(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c5dc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,nproc_space_comm
complex(dpc),allocatable :: xsum(:,:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then !Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
n4 =size(xval,dim=4)
n5 =size(xval,dim=5)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4*n5,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5), ier)
if (ier/=0) call xmpi_abort(comm,msg='error allocating xsum in xmpi_sum_c5dc')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4*n5,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
xval (:,:,:,:,:) = xsum(:,:,:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c5dc
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c6dc
!! NAME
!! xmpi_sum_c6dc
!!
!! FUNCTION
!! Combines values from all processes and distribute the result back to all processes.
!! Target: six-dimensional double precision complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c6dc(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c6dc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,n6,nproc_space_comm
complex(dpc),allocatable :: xsum(:,:,:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then !Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
n4 =size(xval,dim=4)
n5 =size(xval,dim=5)
n6 =size(xval,dim=6)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4*n5*n6,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5,n6), ier)
if (ier/=0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c6dc')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4*n5*n6,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
xval = xsum
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c6dc
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c7dc
!! NAME
!! xmpi_sum_c7dc
!!
!! FUNCTION
!! Combines values from all processes and distribute the result back to all processes.
!! Target: six-dimensional double precision complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c7dc(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c7dc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,n6,n7,nproc_space_comm
complex(dpc),allocatable :: xsum(:,:,:,:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then !Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
n4 =size(xval,dim=4)
n5 =size(xval,dim=5)
n6 =size(xval,dim=6)
n7 =size(xval,dim=7)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4*n5*n6*n7,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5,n6,n7),ier)
if (ier/=0) then
call xmpi_abort(comm=comm,msg='error allocating xsum in xmpi_sum_c7dc')
end if
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4*n5*n6*n7,MPI_DOUBLE_COMPLEX,MPI_SUM,comm,ier)
xval = xsum
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c7dc
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c1cplx
!! NAME
!! xmpi_sum_c1cplx
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: one-dimensional complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c1cplx(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c1cplx'
!End of the abilint section
implicit none
!Arguments----------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: n1,nproc_space_comm
complex(spc),allocatable :: xsum(:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1,MPI_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c1cplx')
call MPI_ALLREDUCE(xval,xsum,n1,MPI_COMPLEX,MPI_SUM,comm,ier)
xval (:) = xsum(:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c1cplx
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c2cplx
!! NAME
!! xmpi_sum_c2cplx
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: two-dimensional complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c2cplx(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c2cplx'
!End of the abilint section
implicit none
!Arguments----------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: n1,n2,nproc_space_comm
complex(spc), allocatable :: xsum(:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2,MPI_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c2cplx')
call MPI_ALLREDUCE(xval,xsum,n1*n2,MPI_COMPLEX,MPI_SUM,comm,ier)
xval (:,:) = xsum(:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c2cplx
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c3cplx
!! NAME
!! xmpi_sum_c3cplx
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: three-dimensional complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_allreduce,xmpi_abort
!!
!! SOURCE
subroutine xmpi_sum_c3cplx(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c3cplx'
!End of the abilint section
implicit none
!Arguments----------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: n1,n2,n3,nproc_space_comm
complex(spc), allocatable :: xsum(:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3,MPI_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c3cplx')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3,MPI_COMPLEX,MPI_SUM,comm,ier)
xval (:,:,:) = xsum(:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c3cplx
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c4cplx
!! NAME
!! xmpi_sum_c4cplx
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: four-dimensional complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! PARENTS
!!
!! CHILDREN
!! mpi_allreduce,xmpi_abort
!!
!! SOURCE
subroutine xmpi_sum_c4cplx(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c4cplx'
!End of the abilint section
implicit none
!Arguments----------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,nproc_space_comm
complex(spc),allocatable :: xsum(:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
n4 =size(xval,dim=4)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4,MPI_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c4cplx')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4,MPI_COMPLEX,MPI_SUM,comm,ier)
xval (:,:,:,:) = xsum(:,:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c4cplx
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c5cplx
!! NAME
!! xmpi_sum_c5cplx
!!
!! FUNCTION
!! Combines values from all processes and distribute
!! the result back to all processes.
!! Target: five-dimensional complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c5cplx(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c5cplx'
!End of the abilint section
implicit none
!Arguments----------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,nproc_space_comm
complex(spc),allocatable :: xsum(:,:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
n4 =size(xval,dim=4)
n5 =size(xval,dim=5)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4*n5,MPI_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c5cplx')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4*n5,MPI_COMPLEX,MPI_SUM,comm,ier)
xval (:,:,:,:,:) = xsum(:,:,:,:,:)
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c5cplx
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_c6cplx
!! NAME
!! xmpi_sum_c6cplx
!!
!! FUNCTION
!! Combines values from all processes and distribute the result back to all processes.
!! Target: six-dimensional complex arrays.
!!
!! INPUTS
!! comm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_c6cplx(xval,comm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_c6cplx'
!End of the abilint section
implicit none
!Arguments----------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:,:)
integer,intent(in) :: comm
integer,intent(out) :: ier
!Local variables--------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,n6,nproc_space_comm
complex(spc),allocatable :: xsum(:,:,:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (comm /= MPI_COMM_SELF .and. comm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(comm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in comm
n1 =size(xval,dim=1)
n2 =size(xval,dim=2)
n3 =size(xval,dim=3)
n4 =size(xval,dim=4)
n5 =size(xval,dim=5)
n6 =size(xval,dim=6)
#if defined HAVE_MPI2 && defined HAVE_MPI2_INPLACE
call MPI_ALLREDUCE(MPI_IN_PLACE,xval,n1*n2*n3*n4*n5*n6,MPI_COMPLEX,MPI_SUM,comm,ier)
#else
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5,n6), ier)
if (ier/= 0) call xmpi_abort(msg='error allocating xsum in xmpi_sum_c6cplx')
call MPI_ALLREDUCE(xval,xsum,n1*n2*n3*n4*n5*n6,MPI_COMPLEX,MPI_SUM,comm,ier)
xval = xsum
ABI_DEALLOCATE(xsum)
#endif
end if
end if
#endif
end subroutine xmpi_sum_c6cplx
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xmpi_sum_master.finc 0000664 0000000 0000000 00000103667 13701103005 0022471 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xmpi_sum_master
!! NAME
!! xmpi_sum_master
!!
!! FUNCTION
!! This module contains functions that calls MPI routine,
!! if we compile the code using the MPI CPP flags.
!! xmpi_sum_master is the generic function.
!!
!! COPYRIGHT
!! Copyright (C) 2001-2016 ABINIT group (AR,XG,MB)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~ABINIT/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!!
!! SOURCE
!!***
!!****f* ABINIT/xmpi_sum_master_int
!! NAME
!! xmpi_sum_master_int
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: integer scalars.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_int(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_int'
!End of the abilint section
implicit none
!Arguments-------------------------
integer,intent(inout) :: xval
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: xsum
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
! Accumulate xval on all proc. in spaceComm
call MPI_REDUCE(xval,xsum,1,MPI_INTEGER,MPI_SUM,master,spaceComm,ier)
xval = xsum
end if
end if
#endif
end subroutine xmpi_sum_master_int
!!***
!!****f* ABINIT/xmpi_sum_master_int2d
!! NAME
!! xmpi_sum_master_int2d
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: two-dimensional integer arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_int2d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_int2d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:,:)
integer,intent(in) :: master,spaceComm
integer,intent(out) :: ier
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: n1,n2
integer, allocatable :: xsum(:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
! Accumulate xval on all proc. in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_reduce(xval,xsum,n1*n2,MPI_INTEGER,MPI_SUM,master,spaceComm,ier)
xval = xsum
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_int2d
!!***
!!****f* ABINIT/xmpi_sum_master_dp1d
!! NAME
!! xmpi_sum_master_dp1d
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: double precision one-dimensional arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_dp1d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_dp1d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:)
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1
real(dp) , allocatable :: xsum(:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
! Accumulate xval on all proc. in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1,MPI_DOUBLE_PRECISION,MPI_SUM,master,spaceComm,ier)
xval (:) = xsum(:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_dp1d
!!***
!!****f* ABINIT/xmpi_sum_master_dp2d
!! NAME
!! xmpi_sum_master_dp2d
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: double precision two-dimensional arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_dp2d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_dp2d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:)
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2
real(dp) , allocatable :: xsum(:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
! Accumulate xval on all proc. in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2,MPI_DOUBLE_PRECISION,MPI_SUM,master,spaceComm,ier)
xval (:,:) = xsum(:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_dp2d
!!***
!!****f* ABINIT/xmpi_sum_master_dp3d
!! NAME
!! xmpi_sum_master_dp3d
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: double precision three-dimensional arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_dp3d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_dp3d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3
real(dp) , allocatable :: xsum(:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
! Accumulate xval on all proc. in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2*n3,MPI_DOUBLE_PRECISION,MPI_SUM,master,spaceComm,ier)
xval (:,:,:) = xsum(:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_dp3d
!!***
!!****f* ABINIT/xmpi_sum_master_dp4d
!! NAME
!! xmpi_sum_master_dp4d
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: double precision four-dimensional arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_dp4d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_dp4d'
!End of the abilint section
implicit none
!Arguments-------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4
real(dp) , allocatable :: xsum(:,:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
! Accumulate xval on all proc. in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2*n3*n4,MPI_DOUBLE_PRECISION,MPI_SUM,master,spaceComm,ier)
xval (:,:,:,:) = xsum(:,:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_dp4d
!!***
!!****f* ABINIT/xmpi_sum_master_dp5d
!! NAME
!! xmpi_sum_master_dp5d
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: double precision five-dimensional arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_dp5d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_dp5d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:)
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5
real(dp), allocatable :: xsum(:,:,:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
n5 = size(xval,dim=5)
! Accumulate xval on all proc. in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_reduce(xval,xsum,n1*n2*n3*n4*n5,MPI_DOUBLE_PRECISION,MPI_SUM,master,spaceComm,ier)
xval (:,:,:,:,:) = xsum(:,:,:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_dp5d
!!***
!!****f* ABINIT/xmpi_sum_master_dp6d
!! NAME
!! xmpi_sum_master_dp6d
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: double precision six-dimensional arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_dp6d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_dp6d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:,:)
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,n6
real(dp), allocatable :: xsum(:,:,:,:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
n5 = size(xval,dim=5)
n6 = size(xval,dim=6)
! Accumulate xval on all proc. in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5,n6), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_reduce(xval,xsum,n1*n2*n3*n4*n5*n6,MPI_DOUBLE_PRECISION,MPI_SUM,master,spaceComm,ier)
xval (:,:,:,:,:,:) = xsum(:,:,:,:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_dp6d
!!***
!!****f* ABINIT/xmpi_sum_master_dp7d
!! NAME
!! xmpi_sum_master_dp7d
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: double precision seven-dimensional arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_dp7d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_dp7d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
real(dp), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:,:,:)
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5,n6,n7
real(dp), allocatable :: xsum(:,:,:,:,:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
n5 = size(xval,dim=5)
n6 = size(xval,dim=6)
n7 = size(xval,dim=7)
! Accumulate xval on all proc. in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5,n6,n7), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_reduce(xval,xsum,n1*n2*n3*n4*n5*n6*n7,MPI_DOUBLE_PRECISION,MPI_SUM,master,spaceComm,ier)
xval (:,:,:,:,:,:,:) = xsum(:,:,:,:,:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_dp7d
!!***
!!****f* ABINIT/xmpi_sum_master_int4d
!! NAME
!! xmpi_sum_master_int4d
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: four-diemnsional integer arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_int4d(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_int4d'
!End of the abilint section
implicit none
!Arguments ------------------------------------
integer, DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer,intent(in) :: master
integer,intent(in) :: spaceComm
integer,intent(out) :: ier
!Local variables-------------------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4
integer, allocatable :: xsum(:,:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
! Accumulate xval on all proc. in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_reduce(xval,xsum,n1*n2*n3*n4,MPI_INTEGER,MPI_SUM,master,spaceComm,ier)
xval (:,:,:,:) = xsum(:,:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_int4d
!!***
!!****f* ABINIT/xmpi_sum_master_c1cplx
!! NAME
!! xmpi_sum_master_c1cplx
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: one-dimensional complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c1cplx(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c1cplx'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:)
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,nproc_space_comm
complex(spc),allocatable :: xsum(:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1,MPI_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval = xsum
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c1cplx
!!***
!!****f* ABINIT/xmpi_sum_master_c2cplx
!! NAME
!! xmpi_sum_master_c2cplx
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: two-dimensional complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c2cplx(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c2cplx'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:)
integer,intent(in) :: master
integer,intent(in) :: spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2
integer :: nproc_space_comm
complex(spc),allocatable :: xsum(:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2,MPI_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval (:,:) = xsum(:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c2cplx
!!***
!!****f* ABINIT/xmpi_sum_master_c3cplx
!! NAME
!! xmpi_sum_master_c3cplx
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: three-dimensional complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c3cplx(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c3cplx'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer,intent(in) :: master
integer,intent(in) :: spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3
complex(spc), allocatable :: xsum(:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2*n3,MPI_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval (:,:,:) = xsum(:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c3cplx
!!***
!!****f* ABINIT/xmpi_sum_master_c4cplx
!! NAME
!! xmpi_sum_master_c4cplx
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: four-dimensional complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c4cplx(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c4cplx'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer,intent(in) :: master
integer,intent(in) :: spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4
integer :: nproc_space_comm
complex(spc), allocatable :: xsum(:,:,:,:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2*n3*n4,MPI_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval (:,:,:,:) = xsum(:,:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c4cplx
!!***
!----------------------------------------------------------------------
!!****f* ABINIT/xmpi_sum_master_c5cplx
!! NAME
!! xmpi_sum_master_c5cplx
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: five-dimensional single precision complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c5cplx(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c5cplx'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(spc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:)
integer,intent(in) :: master
integer,intent(in) :: spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5
complex(spc),allocatable :: xsum(:,:,:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
n5 = size(xval,dim=5)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2*n3*n4*n5,MPI_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval = xsum
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c5cplx
!!***
!!****f* ABINIT/xmpi_sum_master_c1dpc
!! NAME
!! xmpi_sum_master_c1dpc
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: one-dimensional double complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c1dpc(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c1dpc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:)
integer,intent(in) :: master
integer,intent(in) :: spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1
integer :: nproc_space_comm
complex(dpc),allocatable :: xsum(:)
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1,MPI_DOUBLE_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval (:) = xsum(:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c1dpc
!!***
!!****f* ABINIT/xmpi_sum_master_c2dpc
!! NAME
!! xmpi_sum_master_c2dpc
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: two-dimensional double complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c2dpc(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c2dpc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:)
integer ,intent(in) :: master
integer ,intent(in) :: spaceComm
integer ,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2
complex(dpc) , allocatable :: xsum(:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2,MPI_DOUBLE_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval (:,:) = xsum(:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c2dpc
!!***
!!****f* ABINIT/xmpi_sum_master_c3dpc
!! NAME
!! xmpi_sum_master_c3dpc
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: three-dimensional double complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c3dpc(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c3dpc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:,:)
integer,intent(in) :: master
integer,intent(in) :: spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3
complex(dpc) , allocatable :: xsum(:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2*n3,MPI_DOUBLE_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval (:,:,:) = xsum(:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c3dpc
!!***
!!****f* ABINIT/xmpi_sum_master_c4dpc
!! NAME
!! xmpi_sum_master_c4dpc
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: four-dimensional double complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c4dpc(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c4dpc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:)
integer,intent(in) :: master
integer,intent(in) :: spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4
complex(dpc) , allocatable :: xsum(:,:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2*n3*n4,MPI_DOUBLE_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval (:,:,:,:) = xsum(:,:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c4dpc
!!***
!!****f* ABINIT/xmpi_sum_master_c5dpc
!! NAME
!! xmpi_sum_master_c5dpc
!!
!! FUNCTION
!! Reduces values on all processes to a single value.
!! Target: five-dimensional double complex arrays.
!!
!! INPUTS
!! master= master MPI node
!! spaceComm= MPI communicator
!!
!! OUTPUT
!! ier= exit status, a non-zero value meaning there is an error
!!
!! SIDE EFFECTS
!! xval= buffer array
!!
!! SOURCE
subroutine xmpi_sum_master_c5dpc(xval,master,spaceComm,ier)
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xmpi_sum_master_c5dpc'
!End of the abilint section
implicit none
!Arguments-------------------------
complex(dpc), DEV_CONTARRD intent(inout) :: xval(:,:,:,:,:)
integer,intent(in) :: master
integer,intent(in) :: spaceComm
integer,intent(out) :: ier
!Local variables-------------------
#if defined HAVE_MPI
integer :: n1,n2,n3,n4,n5
complex(dpc),allocatable :: xsum(:,:,:,:,:)
integer :: nproc_space_comm
#endif
! *************************************************************************
ier=0
#if defined HAVE_MPI
if (spaceComm /= MPI_COMM_NULL) then
call MPI_COMM_SIZE(spaceComm,nproc_space_comm,ier)
if (nproc_space_comm /= 1) then
n1 = size(xval,dim=1)
n2 = size(xval,dim=2)
n3 = size(xval,dim=3)
n4 = size(xval,dim=4)
n5 = size(xval,dim=5)
! Collect xval from processors on master in spaceComm
ABI_STAT_ALLOCATE(xsum,(n1,n2,n3,n4,n5), ier)
if (ier /= 0) call xmpi_abort(msg='error allocating xsum')
call MPI_REDUCE(xval,xsum,n1*n2*n3*n4*n5,MPI_DOUBLE_COMPLEX,MPI_SUM,master,spaceComm,ier)
xval (:,:,:,:,:) = xsum(:,:,:,:,:)
ABI_DEALLOCATE(xsum)
end if
end if
#endif
end subroutine xmpi_sum_master_c5dpc
!!***
v_sim-3.8.0/lib/plug-ins/abinit/xred2xcart.F90 0000664 0000000 0000000 00000005376 13701103005 0020760 0 ustar 00root root 0000000 0000000 !{\src2tex{textfont=tt}}
!!****f* ABINIT/xred2xcart
!! NAME
!! xred2xcart
!!
!! FUNCTION
!! Convert from dimensionless reduced coordinates xred(3,natom)
!! to cartesian coordinates xcart(3,natom) in bohr by using
!! xcart(mu,ia)=rprimd(mu,1)*xred(1,ia)
!! +rprimd(mu,2)*xred(2,ia)
!! +rprimd(mu,3)*xred(3,ia)
!! Note that the reverse operation is done by xcart2xred.F90
!!
!!
!! COPYRIGHT
!! Copyright (C) 1998-2016 ABINIT group (DCA, XG, GMR)
!! This file is distributed under the terms of the
!! GNU General Public License, see ~abinit/COPYING
!! or http://www.gnu.org/copyleft/gpl.txt .
!! For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
!!
!! INPUTS
!! natom=number of atoms in unit cell
!! rprimd(3,3)=dimensional real space primitive translations (bohr)
!! xred(3,natom)=dimensionless reduced coordinates of atoms
!!
!! OUTPUT
!! xcart(3,natom)=cartesian coordinates of atoms (bohr)
!!
!! SIDE EFFECTS
!!
!! PARENTS
!! afterscfloop,berryphase,berryphase_new,bonds_lgth_angles,constrf,cut3d
!! denfgr,driver,evdw_wannier,ingeo,ionion_realspace,ionion_surface
!! m_crystal,m_ddb,m_mep,m_pred_lotf,m_results_img,make_efg_el
!! make_efg_ion,mkcore_inner,mkcore_paw,mkcore_wvl,mkgrid_fft,mklocl
!! mklocl_realspace,mlwfovlp_projpaw,mover,out1dm,outqmc,outvar_o_z,outxml
!! pimd_langevin_npt,pimd_langevin_nvt,pimd_nosehoover_npt
!! pimd_nosehoover_nvt,pred_bfgs,pred_isokinetic,pred_isothermal
!! pred_langevin,pred_nose,pred_srkna14,pred_verlet,prtimg,prtspgroup
!! randomcellpos,rhotov,setvtr,spin_current,symspgr,thmeig
!! vso_realspace_local,vtorho,wrt_moldyn_netcdf,wvl_denspot_set,wvl_initro
!! wvl_memory,wvl_nhatgrid,wvl_projectors_set,wvl_rwwf,wvl_setboxgeometry
!! wvl_wfs_set,wvl_wfsinp_reformat,wvl_wfsinp_scratch,xfh_recover_deloc
!!
!! CHILDREN
!!
!! SOURCE
#if defined HAVE_CONFIG_H
#include "config.h"
#endif
#include "abi_common.h"
subroutine xred2xcart(natom,rprimd,xcart,xred)
use defs_basis
use m_errors
use m_profiling_abi
!This section has been created automatically by the script Abilint (TD).
!Do not modify the following lines by hand.
#undef ABI_FUNC
#define ABI_FUNC 'xred2xcart'
!End of the abilint section
implicit none
!Arguments ------------------------------------
!scalars
integer,intent(in) :: natom
!arrays
real(dp),intent(in) :: rprimd(3,3),xred(3,natom)
real(dp),intent(out) :: xcart(3,natom)
!Local variables-------------------------------
!scalars
integer :: iatom,mu
!arrays
! *************************************************************************
do iatom=1,natom
do mu=1,3
xcart(mu,iatom)=rprimd(mu,1)*xred(1,iatom)+rprimd(mu,2)*xred(2,iatom)+rprimd(mu,3)*xred(3,iatom)
end do
end do
end subroutine xred2xcart
!!***
v_sim-3.8.0/lib/plug-ins/archives/ 0000775 0000000 0000000 00000000000 13701103005 0016735 5 ustar 00root root 0000000 0000000 v_sim-3.8.0/lib/plug-ins/archives/Makefile.am 0000664 0000000 0000000 00000001321 13701103005 0020766 0 ustar 00root root 0000000 0000000 ## Process this file with automake to produce Makefile.in
vpath %.h $(top_srcdir)/src
if PLATFORM_WIN32
cflagWin = -mms-bitfields -mno-cygwin
endif
libarchives_la_SOURCES = archives.c
libarchives_la_LIBADD = $(top_builddir)/src/libv_sim-3.la \
@LIB_ARCHIVE_LIBS@ @GLIB_LIBS@
libarchives_la_LDFLAGS = -module @EXTRA_LDFLAGS@ -version-info $(lib_v_sim_version)
if HAVE_LIB_ARCHIVE
ARCHIVES_LIB = libarchives.la
ARCHIVES_EXAMPLE =
ARCHIVES_PIX = archives.png
endif
v_simplugins_LTLIBRARIES = \
$(ARCHIVES_LIB)
AM_CPPFLAGS = \
-I$(top_srcdir)/src \
@GLIB_CFLAGS@
AM_CFLAGS = $(cflagWin) @LIB_ARCHIVE_CFLAGS@
v_simexamples_DATA = $(ARCHIVES_EXAMPLE)
v_simpixmaps_DATA = $(ARCHIVES_PIX)
EXTRA_DIST = archives.png
v_sim-3.8.0/lib/plug-ins/archives/archives.c 0000664 0000000 0000000 00000017422 13701103005 0020713 0 ustar 00root root 0000000 0000000 /* EXTRAITS DE LA LICENCE
Copyright CEA, contributeurs : Luc BILLARD et Damien
CALISTE, laboratoire L_Sim, (2001-2005)
Adresse mèl :
BILLARD, non joignable par mèl ;
CALISTE, damien P caliste AT cea P fr.
Ce logiciel est un programme informatique servant à visualiser des
structures atomiques dans un rendu pseudo-3D.
Ce logiciel est régi par la licence CeCILL soumise au droit français et
respectant les principes de diffusion des logiciels libres. Vous pouvez
utiliser, modifier et/ou redistribuer ce programme sous les conditions
de la licence CeCILL telle que diffusée par le CEA, le CNRS et l'INRIA
sur le site "http://www.cecill.info".
Le fait que vous puissiez accéder à cet en-tête signifie que vous avez
pris connaissance de la licence CeCILL, et que vous en avez accepté les
termes (cf. le fichier Documentation/licence.fr.txt fourni avec ce logiciel).
*/
/* LICENCE SUM UP
Copyright CEA, contributors : Luc BILLARD et Damien
CALISTE, laboratoire L_Sim, (2001-2005)
E-mail address:
BILLARD, not reachable any more ;
CALISTE, damien P caliste AT cea P fr.
This software is a computer program whose purpose is to visualize atomic
configurations in 3D.
This software is governed by the CeCILL license under French law and
abiding by the rules of distribution of free software. You can use,
modify and/ or redistribute the software under the terms of the CeCILL
license as circulated by CEA, CNRS and INRIA at the following URL
"http://www.cecill.info".
The fact that you are presently reading this means that you have had
knowledge of the CeCILL license and that you accept its terms. You can
find a copy of this licence shipped with this software at Documentation/licence.en.txt.
*/
#include
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