├── .github └── workflows │ ├── test-debug.yml │ ├── test.yml │ └── validate-cff.yml ├── .gitignore ├── .zenodo.json ├── CITATION.cff ├── CMakeLists.txt ├── INSTALL ├── LICENSE ├── README.md ├── cmake ├── .gitignore ├── README.md ├── autocmake.yml ├── autocmake │ ├── __init__.py │ ├── configure.py │ ├── external │ │ ├── __init__.py │ │ └── docopt.py │ ├── extract.py │ ├── generate.py │ ├── interpolate.py │ ├── parse_rst.py │ └── parse_yaml.py ├── custom │ ├── FindCython.cmake │ ├── FindPython.cmake │ ├── cython.cmake │ ├── driver.cmake │ ├── git.cmake │ ├── own.cmake │ ├── rpath-workaround.cmake │ └── version.cmake ├── downloaded │ ├── autocmake_GNU.CXX.cmake │ ├── autocmake_Intel.CXX.cmake │ ├── autocmake_blas.cmake │ ├── autocmake_cc.cmake │ ├── autocmake_code_coverage.cmake │ ├── autocmake_cxx.cmake │ ├── autocmake_fc.cmake │ ├── autocmake_lapack.cmake │ ├── autocmake_mpi.cmake │ ├── autocmake_omp.cmake │ ├── autocmake_safeguards.cmake │ └── autocmake_src.cmake └── update.py ├── config.h.in ├── container ├── README.md ├── gimic-apptainer.def └── gimic-development.def ├── doc ├── LIC.jpg ├── _static │ └── .gitignore ├── benzene-plane-basis-vectors.jpg ├── benzene-plane-documentation.jpg ├── conf.py ├── development.rst ├── formula.rst ├── grids.rst ├── index.rst ├── input.rst ├── installation.rst ├── interpretation.rst ├── intplane.jpg ├── intro.rst ├── output.rst ├── scripts.rst ├── testing.rst ├── usage.rst └── visualization.rst ├── examples └── benzene │ ├── 3D │ ├── acid-paraview.jpg │ ├── acid-paraview.pvsm.in │ ├── acid.cube.ref │ ├── acid.txt.ref │ ├── acid.vti.ref │ ├── gimic.inp │ ├── grid.xyz │ ├── jmod-paraview.jpg │ ├── jmod-paraview.pvsm.in │ ├── jmod.cube.ref │ ├── jmod.txt.ref │ ├── jmod.vti.ref │ ├── jmod_quasi.cube.ref │ ├── jvec-paraview-3d.jpg │ ├── jvec-state-file.pvsm.in │ ├── jvec.txt.ref │ ├── jvec.vti.ref │ ├── mol-bohr.cml │ └── mol.xyz │ ├── MOL │ ├── ParaView-README │ ├── README │ ├── XDENS │ └── int │ ├── gimic.inp │ ├── grid.xyz │ └── mol.xyz ├── jobscripts ├── plot-current-profile.sh ├── setup.sh ├── squares-profile-cluster-submit ├── squares-profile-header ├── squares-profile-local-submit ├── src │ ├── 3D-run.sh.in │ ├── crit_pts.sh.in │ ├── current-profile-cluster-restart.sh.in │ ├── current-profile-cluster-submit │ ├── current-profile-header │ ├── current-profile-local-submit │ ├── functions-def │ ├── gimic-run.sh.in │ ├── gimic.Inp │ ├── gimic.cdens │ ├── gimic.int.coord │ ├── gradient-square.sh.in │ ├── gradient.sh.in │ ├── jobscript-header │ ├── jobscript-squares.IN │ ├── jobscript.IN │ ├── squares-profile-cluster-submit │ ├── squares-profile-header │ ├── squares-profile-local-submit │ └── vertical-profile-header └── useful-aliases ├── requirements.txt ├── setup ├── src ├── CMakeLists.txt ├── fgimic │ ├── CMakeLists.txt │ ├── __init__.py │ ├── getkw.f90 │ ├── getkw.py │ ├── gimic.F90 │ ├── gimic.py.in │ ├── grid.f90 │ ├── integral.f90 │ ├── jfield.f90 │ ├── magnet.f90 │ ├── parallel.F90 │ ├── vtkplot.f90 │ └── xcpdens.F90 ├── gimic.in ├── libgimic │ ├── CMakeLists.txt │ ├── GimicInterface.cpp │ ├── GimicInterface.h │ ├── acid.f90 │ ├── basis.f90 │ ├── bfeval.f90 │ ├── cao2sao.f90 │ ├── caos.f90 │ ├── dens.f90 │ ├── factorial.f90 │ ├── gaussint.f90 │ ├── gausspoints.c │ ├── gausspoints.f90 │ ├── gausspoints.h │ ├── gengauss.pxd │ ├── gengauss.pyx │ ├── gimic.pxd │ ├── gimic.pyx │ ├── gimic_interface.f90 │ ├── gimic_interface.h │ ├── globals.f90 │ ├── gtodefs.f90 │ ├── intgrl.f90 │ ├── jtensor.F90 │ ├── kinds.f90 │ ├── lip.f90 │ ├── reorder.f90 │ ├── settings.f90 │ ├── teletype.f90 │ ├── tensor.f90 │ └── timer.f90 ├── london │ ├── __init__.py │ ├── current.py │ └── london.py └── pygimic │ ├── CMakeLists.txt │ ├── __init__.py │ ├── atom.py │ ├── atomic_units.py │ ├── connector.pxd │ ├── connector.pyx │ ├── currents.py │ ├── elements.py │ ├── field.py │ ├── gimic_exceptions.py │ ├── grid.py │ ├── magnet.py │ ├── molecule.py │ ├── plot.py │ ├── pygimic.py │ ├── quadrature.py │ └── streamplot.py ├── test ├── .gitignore ├── CMakeLists.txt ├── benzene │ ├── 2d-keyword-magnet │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ ├── jvec.vti │ │ │ └── stdout │ │ └── test │ ├── 2d │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── jvec.vti │ │ └── test │ ├── 3d-keyword-magnet │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ ├── acid.vti │ │ │ ├── jmod.vti │ │ │ ├── jvec.vti │ │ │ └── stdout │ │ └── test │ ├── 3d │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ ├── acid.vti │ │ │ ├── jmod.vti │ │ │ └── jvec.vti │ │ └── test │ ├── MOL │ ├── XDENS │ ├── diamag-off │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── giao-test │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── int-cdens │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── jmod.txt │ │ └── test │ ├── int-grid-bond-even │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── integration-gauss │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── integration-lobatto │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── keyword-magnet │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── keyword-radius │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── keyword-rotation │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── keyword-rotation_origin │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── keyword-spacing │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── magnetizability │ │ ├── MOL │ │ ├── XDENS │ │ ├── coord.au │ │ ├── gimic.inp │ │ ├── grid_w.grd │ │ ├── gridfile.grd │ │ ├── nelpts.info │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── paramag-off │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── skip-jmod-integration │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ ├── valgrind-2d │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ └── test │ ├── valgrind-integral │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ └── test │ └── vectors │ │ ├── MOL │ │ ├── XDENS │ │ ├── reference │ │ └── jvec.vti │ │ ├── test │ │ └── vectors.inp ├── c4h4 │ ├── MOL │ ├── XDENS │ ├── integration │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ └── stdout │ │ └── test │ └── read-grid │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── grid.1.ele │ │ ├── gridfile.grd │ │ ├── reference │ │ └── jvec.vtu │ │ └── test ├── open-shell │ ├── 3d │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ │ ├── jmod.vti │ │ │ ├── jmodalpha.vti │ │ │ ├── jmodbeta.vti │ │ │ ├── jmodspindens.vti │ │ │ ├── jvec.vti │ │ │ ├── jvecalpha.vti │ │ │ ├── jvecbeta.vti │ │ │ └── jvecspindens.vti │ │ └── test │ ├── MOL │ ├── XDENS │ └── integration │ │ ├── MOL │ │ ├── XDENS │ │ ├── gimic.inp │ │ ├── reference │ │ └── stdout │ │ └── test └── runtest_config.py ├── tools ├── CMakeLists.txt ├── Giba │ ├── README │ └── giba.py ├── MOL2mol.sh.in ├── NumGrid │ ├── MOL │ ├── README │ ├── gimic.inp │ └── mk_grid.py ├── PyGimicTest.py.in ├── QCTools │ ├── Atom.py │ ├── Const.py │ ├── Elements.py │ ├── QCTools.py │ └── __init__.py ├── Visualization │ ├── 3D-LIC.pvsm │ ├── Gnuplot │ │ ├── README │ │ └── gnu_contour.cmd │ ├── PyNGL-streamlines │ │ ├── README │ │ ├── get_stream_input.py │ │ ├── plot │ │ └── streamline.py │ └── ang2bohr.cml.sh ├── g092gimic │ ├── BasisSet.py │ ├── Gaussian2gimic.py │ └── README ├── gimic.run ├── grd2node.sh.in ├── integration-scan │ ├── README │ ├── get_profile.sh │ ├── gnuslice.cmd │ └── slice.sh ├── jfilter.py.in ├── lsdalton2gimic │ ├── LSDALTON.INP │ ├── MOLECULE.INP │ └── lsdalton2gimic.py ├── python-scripts │ ├── README │ ├── get_input.py │ ├── get_input_laptop.py │ └── mk_slice.py ├── qchem │ ├── LICENSE │ ├── README │ ├── compile │ └── qc2tm.cpp ├── qgimic.sh.in ├── quesys.sh.in ├── sortorbitals.py.in ├── turbo2gimic.py.in ├── unstructured_grid_gen.py.in └── xgimic2.sh └── version /.github/workflows/test-debug.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/.github/workflows/test-debug.yml -------------------------------------------------------------------------------- /.github/workflows/test.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/.github/workflows/test.yml -------------------------------------------------------------------------------- /.github/workflows/validate-cff.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/.github/workflows/validate-cff.yml -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/.gitignore -------------------------------------------------------------------------------- /.zenodo.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/.zenodo.json -------------------------------------------------------------------------------- /CITATION.cff: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/CITATION.cff -------------------------------------------------------------------------------- /CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/CMakeLists.txt -------------------------------------------------------------------------------- /INSTALL: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/INSTALL -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/README.md -------------------------------------------------------------------------------- /cmake/.gitignore: -------------------------------------------------------------------------------- 1 | *.pyc 2 | -------------------------------------------------------------------------------- /cmake/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/README.md -------------------------------------------------------------------------------- /cmake/autocmake.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/autocmake.yml -------------------------------------------------------------------------------- /cmake/autocmake/__init__.py: -------------------------------------------------------------------------------- 1 | __version__ = '1.0.0-alpha-x' 2 | -------------------------------------------------------------------------------- /cmake/autocmake/configure.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/autocmake/configure.py -------------------------------------------------------------------------------- /cmake/autocmake/external/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/autocmake/external/__init__.py -------------------------------------------------------------------------------- /cmake/autocmake/external/docopt.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/autocmake/external/docopt.py -------------------------------------------------------------------------------- /cmake/autocmake/extract.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/autocmake/extract.py -------------------------------------------------------------------------------- /cmake/autocmake/generate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/autocmake/generate.py -------------------------------------------------------------------------------- /cmake/autocmake/interpolate.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/autocmake/interpolate.py -------------------------------------------------------------------------------- /cmake/autocmake/parse_rst.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/autocmake/parse_rst.py -------------------------------------------------------------------------------- /cmake/autocmake/parse_yaml.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/autocmake/parse_yaml.py -------------------------------------------------------------------------------- /cmake/custom/FindCython.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/custom/FindCython.cmake -------------------------------------------------------------------------------- /cmake/custom/FindPython.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/custom/FindPython.cmake -------------------------------------------------------------------------------- /cmake/custom/cython.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/custom/cython.cmake -------------------------------------------------------------------------------- /cmake/custom/driver.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/custom/driver.cmake -------------------------------------------------------------------------------- /cmake/custom/git.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/custom/git.cmake -------------------------------------------------------------------------------- /cmake/custom/own.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/custom/own.cmake -------------------------------------------------------------------------------- /cmake/custom/rpath-workaround.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/custom/rpath-workaround.cmake -------------------------------------------------------------------------------- /cmake/custom/version.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/custom/version.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_GNU.CXX.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_GNU.CXX.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_Intel.CXX.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_Intel.CXX.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_blas.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_blas.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_cc.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_cc.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_code_coverage.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_code_coverage.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_cxx.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_cxx.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_fc.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_fc.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_lapack.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_lapack.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_mpi.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_mpi.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_omp.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_omp.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_safeguards.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_safeguards.cmake -------------------------------------------------------------------------------- /cmake/downloaded/autocmake_src.cmake: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/downloaded/autocmake_src.cmake -------------------------------------------------------------------------------- /cmake/update.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/cmake/update.py -------------------------------------------------------------------------------- /config.h.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/config.h.in -------------------------------------------------------------------------------- /container/README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/container/README.md -------------------------------------------------------------------------------- /container/gimic-apptainer.def: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/container/gimic-apptainer.def -------------------------------------------------------------------------------- /container/gimic-development.def: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/container/gimic-development.def -------------------------------------------------------------------------------- /doc/LIC.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/LIC.jpg -------------------------------------------------------------------------------- /doc/_static/.gitignore: -------------------------------------------------------------------------------- 1 | # empty 2 | -------------------------------------------------------------------------------- /doc/benzene-plane-basis-vectors.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/benzene-plane-basis-vectors.jpg -------------------------------------------------------------------------------- /doc/benzene-plane-documentation.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/benzene-plane-documentation.jpg -------------------------------------------------------------------------------- /doc/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/conf.py -------------------------------------------------------------------------------- /doc/development.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/development.rst -------------------------------------------------------------------------------- /doc/formula.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/formula.rst -------------------------------------------------------------------------------- /doc/grids.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/grids.rst -------------------------------------------------------------------------------- /doc/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/index.rst -------------------------------------------------------------------------------- /doc/input.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/input.rst -------------------------------------------------------------------------------- /doc/installation.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/installation.rst -------------------------------------------------------------------------------- /doc/interpretation.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/interpretation.rst -------------------------------------------------------------------------------- /doc/intplane.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/intplane.jpg -------------------------------------------------------------------------------- /doc/intro.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/intro.rst -------------------------------------------------------------------------------- /doc/output.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/output.rst -------------------------------------------------------------------------------- /doc/scripts.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/scripts.rst -------------------------------------------------------------------------------- /doc/testing.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/testing.rst -------------------------------------------------------------------------------- /doc/usage.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/usage.rst -------------------------------------------------------------------------------- /doc/visualization.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/doc/visualization.rst -------------------------------------------------------------------------------- /examples/benzene/3D/acid-paraview.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/acid-paraview.jpg -------------------------------------------------------------------------------- /examples/benzene/3D/acid-paraview.pvsm.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/acid-paraview.pvsm.in -------------------------------------------------------------------------------- /examples/benzene/3D/acid.cube.ref: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/acid.cube.ref -------------------------------------------------------------------------------- /examples/benzene/3D/acid.txt.ref: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/acid.txt.ref -------------------------------------------------------------------------------- /examples/benzene/3D/acid.vti.ref: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/acid.vti.ref -------------------------------------------------------------------------------- /examples/benzene/3D/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/gimic.inp -------------------------------------------------------------------------------- /examples/benzene/3D/grid.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/grid.xyz -------------------------------------------------------------------------------- /examples/benzene/3D/jmod-paraview.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jmod-paraview.jpg -------------------------------------------------------------------------------- /examples/benzene/3D/jmod-paraview.pvsm.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jmod-paraview.pvsm.in -------------------------------------------------------------------------------- /examples/benzene/3D/jmod.cube.ref: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jmod.cube.ref -------------------------------------------------------------------------------- /examples/benzene/3D/jmod.txt.ref: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jmod.txt.ref -------------------------------------------------------------------------------- /examples/benzene/3D/jmod.vti.ref: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jmod.vti.ref -------------------------------------------------------------------------------- /examples/benzene/3D/jmod_quasi.cube.ref: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jmod_quasi.cube.ref -------------------------------------------------------------------------------- /examples/benzene/3D/jvec-paraview-3d.jpg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jvec-paraview-3d.jpg -------------------------------------------------------------------------------- /examples/benzene/3D/jvec-state-file.pvsm.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jvec-state-file.pvsm.in -------------------------------------------------------------------------------- /examples/benzene/3D/jvec.txt.ref: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jvec.txt.ref -------------------------------------------------------------------------------- /examples/benzene/3D/jvec.vti.ref: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/jvec.vti.ref -------------------------------------------------------------------------------- /examples/benzene/3D/mol-bohr.cml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/mol-bohr.cml -------------------------------------------------------------------------------- /examples/benzene/3D/mol.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/3D/mol.xyz -------------------------------------------------------------------------------- /examples/benzene/MOL: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/MOL -------------------------------------------------------------------------------- /examples/benzene/ParaView-README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/ParaView-README -------------------------------------------------------------------------------- /examples/benzene/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/README -------------------------------------------------------------------------------- /examples/benzene/XDENS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/XDENS -------------------------------------------------------------------------------- /examples/benzene/int/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/int/gimic.inp -------------------------------------------------------------------------------- /examples/benzene/int/grid.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/int/grid.xyz -------------------------------------------------------------------------------- /examples/benzene/int/mol.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/examples/benzene/int/mol.xyz -------------------------------------------------------------------------------- /jobscripts/plot-current-profile.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/plot-current-profile.sh -------------------------------------------------------------------------------- /jobscripts/setup.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/setup.sh -------------------------------------------------------------------------------- /jobscripts/squares-profile-cluster-submit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/squares-profile-cluster-submit -------------------------------------------------------------------------------- /jobscripts/squares-profile-header: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/squares-profile-header -------------------------------------------------------------------------------- /jobscripts/squares-profile-local-submit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/squares-profile-local-submit -------------------------------------------------------------------------------- /jobscripts/src/3D-run.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/3D-run.sh.in -------------------------------------------------------------------------------- /jobscripts/src/crit_pts.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/crit_pts.sh.in -------------------------------------------------------------------------------- /jobscripts/src/current-profile-cluster-restart.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/current-profile-cluster-restart.sh.in -------------------------------------------------------------------------------- /jobscripts/src/current-profile-cluster-submit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/current-profile-cluster-submit -------------------------------------------------------------------------------- /jobscripts/src/current-profile-header: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/current-profile-header -------------------------------------------------------------------------------- /jobscripts/src/current-profile-local-submit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/current-profile-local-submit -------------------------------------------------------------------------------- /jobscripts/src/functions-def: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/functions-def -------------------------------------------------------------------------------- /jobscripts/src/gimic-run.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/gimic-run.sh.in -------------------------------------------------------------------------------- /jobscripts/src/gimic.Inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/gimic.Inp -------------------------------------------------------------------------------- /jobscripts/src/gimic.cdens: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/gimic.cdens -------------------------------------------------------------------------------- /jobscripts/src/gimic.int.coord: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/gimic.int.coord -------------------------------------------------------------------------------- /jobscripts/src/gradient-square.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/gradient-square.sh.in -------------------------------------------------------------------------------- /jobscripts/src/gradient.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/gradient.sh.in -------------------------------------------------------------------------------- /jobscripts/src/jobscript-header: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/jobscript-header -------------------------------------------------------------------------------- /jobscripts/src/jobscript-squares.IN: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/jobscript-squares.IN -------------------------------------------------------------------------------- /jobscripts/src/jobscript.IN: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/jobscript.IN -------------------------------------------------------------------------------- /jobscripts/src/squares-profile-cluster-submit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/squares-profile-cluster-submit -------------------------------------------------------------------------------- /jobscripts/src/squares-profile-header: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/squares-profile-header -------------------------------------------------------------------------------- /jobscripts/src/squares-profile-local-submit: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/squares-profile-local-submit -------------------------------------------------------------------------------- /jobscripts/src/vertical-profile-header: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/src/vertical-profile-header -------------------------------------------------------------------------------- /jobscripts/useful-aliases: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/jobscripts/useful-aliases -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/requirements.txt -------------------------------------------------------------------------------- /setup: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/setup -------------------------------------------------------------------------------- /src/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/CMakeLists.txt -------------------------------------------------------------------------------- /src/fgimic/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/CMakeLists.txt -------------------------------------------------------------------------------- /src/fgimic/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/fgimic/getkw.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/getkw.f90 -------------------------------------------------------------------------------- /src/fgimic/getkw.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/getkw.py -------------------------------------------------------------------------------- /src/fgimic/gimic.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/gimic.F90 -------------------------------------------------------------------------------- /src/fgimic/gimic.py.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/gimic.py.in -------------------------------------------------------------------------------- /src/fgimic/grid.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/grid.f90 -------------------------------------------------------------------------------- /src/fgimic/integral.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/integral.f90 -------------------------------------------------------------------------------- /src/fgimic/jfield.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/jfield.f90 -------------------------------------------------------------------------------- /src/fgimic/magnet.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/magnet.f90 -------------------------------------------------------------------------------- /src/fgimic/parallel.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/parallel.F90 -------------------------------------------------------------------------------- /src/fgimic/vtkplot.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/vtkplot.f90 -------------------------------------------------------------------------------- /src/fgimic/xcpdens.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/fgimic/xcpdens.F90 -------------------------------------------------------------------------------- /src/gimic.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/gimic.in -------------------------------------------------------------------------------- /src/libgimic/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/CMakeLists.txt -------------------------------------------------------------------------------- /src/libgimic/GimicInterface.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/GimicInterface.cpp -------------------------------------------------------------------------------- /src/libgimic/GimicInterface.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/GimicInterface.h -------------------------------------------------------------------------------- /src/libgimic/acid.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/acid.f90 -------------------------------------------------------------------------------- /src/libgimic/basis.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/basis.f90 -------------------------------------------------------------------------------- /src/libgimic/bfeval.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/bfeval.f90 -------------------------------------------------------------------------------- /src/libgimic/cao2sao.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/cao2sao.f90 -------------------------------------------------------------------------------- /src/libgimic/caos.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/caos.f90 -------------------------------------------------------------------------------- /src/libgimic/dens.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/dens.f90 -------------------------------------------------------------------------------- /src/libgimic/factorial.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/factorial.f90 -------------------------------------------------------------------------------- /src/libgimic/gaussint.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gaussint.f90 -------------------------------------------------------------------------------- /src/libgimic/gausspoints.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gausspoints.c -------------------------------------------------------------------------------- /src/libgimic/gausspoints.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gausspoints.f90 -------------------------------------------------------------------------------- /src/libgimic/gausspoints.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gausspoints.h -------------------------------------------------------------------------------- /src/libgimic/gengauss.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gengauss.pxd -------------------------------------------------------------------------------- /src/libgimic/gengauss.pyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gengauss.pyx -------------------------------------------------------------------------------- /src/libgimic/gimic.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gimic.pxd -------------------------------------------------------------------------------- /src/libgimic/gimic.pyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gimic.pyx -------------------------------------------------------------------------------- /src/libgimic/gimic_interface.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gimic_interface.f90 -------------------------------------------------------------------------------- /src/libgimic/gimic_interface.h: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gimic_interface.h -------------------------------------------------------------------------------- /src/libgimic/globals.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/globals.f90 -------------------------------------------------------------------------------- /src/libgimic/gtodefs.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/gtodefs.f90 -------------------------------------------------------------------------------- /src/libgimic/intgrl.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/intgrl.f90 -------------------------------------------------------------------------------- /src/libgimic/jtensor.F90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/jtensor.F90 -------------------------------------------------------------------------------- /src/libgimic/kinds.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/kinds.f90 -------------------------------------------------------------------------------- /src/libgimic/lip.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/lip.f90 -------------------------------------------------------------------------------- /src/libgimic/reorder.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/reorder.f90 -------------------------------------------------------------------------------- /src/libgimic/settings.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/settings.f90 -------------------------------------------------------------------------------- /src/libgimic/teletype.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/teletype.f90 -------------------------------------------------------------------------------- /src/libgimic/tensor.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/tensor.f90 -------------------------------------------------------------------------------- /src/libgimic/timer.f90: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/libgimic/timer.f90 -------------------------------------------------------------------------------- /src/london/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/london/current.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/london/current.py -------------------------------------------------------------------------------- /src/london/london.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/london/london.py -------------------------------------------------------------------------------- /src/pygimic/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/CMakeLists.txt -------------------------------------------------------------------------------- /src/pygimic/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /src/pygimic/atom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/atom.py -------------------------------------------------------------------------------- /src/pygimic/atomic_units.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/atomic_units.py -------------------------------------------------------------------------------- /src/pygimic/connector.pxd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/connector.pxd -------------------------------------------------------------------------------- /src/pygimic/connector.pyx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/connector.pyx -------------------------------------------------------------------------------- /src/pygimic/currents.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/currents.py -------------------------------------------------------------------------------- /src/pygimic/elements.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/elements.py -------------------------------------------------------------------------------- /src/pygimic/field.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/field.py -------------------------------------------------------------------------------- /src/pygimic/gimic_exceptions.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/gimic_exceptions.py -------------------------------------------------------------------------------- /src/pygimic/grid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/grid.py -------------------------------------------------------------------------------- /src/pygimic/magnet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/magnet.py -------------------------------------------------------------------------------- /src/pygimic/molecule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/molecule.py -------------------------------------------------------------------------------- /src/pygimic/plot.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/plot.py -------------------------------------------------------------------------------- /src/pygimic/pygimic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/pygimic.py -------------------------------------------------------------------------------- /src/pygimic/quadrature.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/quadrature.py -------------------------------------------------------------------------------- /src/pygimic/streamplot.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/src/pygimic/streamplot.py -------------------------------------------------------------------------------- /test/.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/.gitignore -------------------------------------------------------------------------------- /test/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/CMakeLists.txt -------------------------------------------------------------------------------- /test/benzene/2d-keyword-magnet/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/2d-keyword-magnet/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/2d-keyword-magnet/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/2d-keyword-magnet/gimic.inp -------------------------------------------------------------------------------- /test/benzene/2d-keyword-magnet/reference/jvec.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/2d-keyword-magnet/reference/jvec.vti -------------------------------------------------------------------------------- /test/benzene/2d-keyword-magnet/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/2d-keyword-magnet/reference/stdout -------------------------------------------------------------------------------- /test/benzene/2d-keyword-magnet/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/2d-keyword-magnet/test -------------------------------------------------------------------------------- /test/benzene/2d/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/2d/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/2d/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/2d/gimic.inp -------------------------------------------------------------------------------- /test/benzene/2d/reference/jvec.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/2d/reference/jvec.vti -------------------------------------------------------------------------------- /test/benzene/2d/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/2d/test -------------------------------------------------------------------------------- /test/benzene/3d-keyword-magnet/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/3d-keyword-magnet/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/3d-keyword-magnet/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d-keyword-magnet/gimic.inp -------------------------------------------------------------------------------- /test/benzene/3d-keyword-magnet/reference/acid.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d-keyword-magnet/reference/acid.vti -------------------------------------------------------------------------------- /test/benzene/3d-keyword-magnet/reference/jmod.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d-keyword-magnet/reference/jmod.vti -------------------------------------------------------------------------------- /test/benzene/3d-keyword-magnet/reference/jvec.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d-keyword-magnet/reference/jvec.vti -------------------------------------------------------------------------------- /test/benzene/3d-keyword-magnet/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d-keyword-magnet/reference/stdout -------------------------------------------------------------------------------- /test/benzene/3d-keyword-magnet/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d-keyword-magnet/test -------------------------------------------------------------------------------- /test/benzene/3d/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/3d/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/3d/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d/gimic.inp -------------------------------------------------------------------------------- /test/benzene/3d/reference/acid.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d/reference/acid.vti -------------------------------------------------------------------------------- /test/benzene/3d/reference/jmod.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d/reference/jmod.vti -------------------------------------------------------------------------------- /test/benzene/3d/reference/jvec.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d/reference/jvec.vti -------------------------------------------------------------------------------- /test/benzene/3d/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/3d/test -------------------------------------------------------------------------------- /test/benzene/MOL: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/MOL -------------------------------------------------------------------------------- /test/benzene/XDENS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/XDENS -------------------------------------------------------------------------------- /test/benzene/diamag-off/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/diamag-off/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/diamag-off/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/diamag-off/gimic.inp -------------------------------------------------------------------------------- /test/benzene/diamag-off/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/diamag-off/reference/stdout -------------------------------------------------------------------------------- /test/benzene/diamag-off/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/diamag-off/test -------------------------------------------------------------------------------- /test/benzene/giao-test/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/giao-test/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/giao-test/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/giao-test/gimic.inp -------------------------------------------------------------------------------- /test/benzene/giao-test/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/giao-test/reference/stdout -------------------------------------------------------------------------------- /test/benzene/giao-test/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/giao-test/test -------------------------------------------------------------------------------- /test/benzene/int-cdens/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/int-cdens/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/int-cdens/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/int-cdens/gimic.inp -------------------------------------------------------------------------------- /test/benzene/int-cdens/reference/jmod.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/int-cdens/reference/jmod.txt -------------------------------------------------------------------------------- /test/benzene/int-cdens/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/int-cdens/test -------------------------------------------------------------------------------- /test/benzene/int-grid-bond-even/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/int-grid-bond-even/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/int-grid-bond-even/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/int-grid-bond-even/gimic.inp -------------------------------------------------------------------------------- /test/benzene/int-grid-bond-even/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/int-grid-bond-even/reference/stdout -------------------------------------------------------------------------------- /test/benzene/int-grid-bond-even/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/int-grid-bond-even/test -------------------------------------------------------------------------------- /test/benzene/integration-gauss/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/integration-gauss/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/integration-gauss/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/integration-gauss/gimic.inp -------------------------------------------------------------------------------- /test/benzene/integration-gauss/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/integration-gauss/reference/stdout -------------------------------------------------------------------------------- /test/benzene/integration-gauss/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/integration-gauss/test -------------------------------------------------------------------------------- /test/benzene/integration-lobatto/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/integration-lobatto/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/integration-lobatto/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/integration-lobatto/gimic.inp -------------------------------------------------------------------------------- /test/benzene/integration-lobatto/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/integration-lobatto/reference/stdout -------------------------------------------------------------------------------- /test/benzene/integration-lobatto/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/integration-lobatto/test -------------------------------------------------------------------------------- /test/benzene/keyword-magnet/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/keyword-magnet/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/keyword-magnet/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-magnet/gimic.inp -------------------------------------------------------------------------------- /test/benzene/keyword-magnet/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-magnet/reference/stdout -------------------------------------------------------------------------------- /test/benzene/keyword-magnet/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-magnet/test -------------------------------------------------------------------------------- /test/benzene/keyword-radius/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/keyword-radius/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/keyword-radius/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-radius/gimic.inp -------------------------------------------------------------------------------- /test/benzene/keyword-radius/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-radius/reference/stdout -------------------------------------------------------------------------------- /test/benzene/keyword-radius/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-radius/test -------------------------------------------------------------------------------- /test/benzene/keyword-rotation/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/keyword-rotation/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/keyword-rotation/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-rotation/gimic.inp -------------------------------------------------------------------------------- /test/benzene/keyword-rotation/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-rotation/reference/stdout -------------------------------------------------------------------------------- /test/benzene/keyword-rotation/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-rotation/test -------------------------------------------------------------------------------- /test/benzene/keyword-rotation_origin/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/keyword-rotation_origin/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/keyword-rotation_origin/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-rotation_origin/gimic.inp -------------------------------------------------------------------------------- /test/benzene/keyword-rotation_origin/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-rotation_origin/reference/stdout -------------------------------------------------------------------------------- /test/benzene/keyword-rotation_origin/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-rotation_origin/test -------------------------------------------------------------------------------- /test/benzene/keyword-spacing/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/keyword-spacing/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/keyword-spacing/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-spacing/gimic.inp -------------------------------------------------------------------------------- /test/benzene/keyword-spacing/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-spacing/reference/stdout -------------------------------------------------------------------------------- /test/benzene/keyword-spacing/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/keyword-spacing/test -------------------------------------------------------------------------------- /test/benzene/magnetizability/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/magnetizability/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/magnetizability/coord.au: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/magnetizability/coord.au -------------------------------------------------------------------------------- /test/benzene/magnetizability/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/magnetizability/gimic.inp -------------------------------------------------------------------------------- /test/benzene/magnetizability/grid_w.grd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/magnetizability/grid_w.grd -------------------------------------------------------------------------------- /test/benzene/magnetizability/gridfile.grd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/magnetizability/gridfile.grd -------------------------------------------------------------------------------- /test/benzene/magnetizability/nelpts.info: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/magnetizability/nelpts.info -------------------------------------------------------------------------------- /test/benzene/magnetizability/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/magnetizability/reference/stdout -------------------------------------------------------------------------------- /test/benzene/magnetizability/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/magnetizability/test -------------------------------------------------------------------------------- /test/benzene/paramag-off/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/paramag-off/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/paramag-off/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/paramag-off/gimic.inp -------------------------------------------------------------------------------- /test/benzene/paramag-off/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/paramag-off/reference/stdout -------------------------------------------------------------------------------- /test/benzene/paramag-off/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/paramag-off/test -------------------------------------------------------------------------------- /test/benzene/skip-jmod-integration/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/skip-jmod-integration/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/skip-jmod-integration/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/skip-jmod-integration/gimic.inp -------------------------------------------------------------------------------- /test/benzene/skip-jmod-integration/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/skip-jmod-integration/reference/stdout -------------------------------------------------------------------------------- /test/benzene/skip-jmod-integration/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/skip-jmod-integration/test -------------------------------------------------------------------------------- /test/benzene/valgrind-2d/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/valgrind-2d/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/valgrind-2d/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/valgrind-2d/gimic.inp -------------------------------------------------------------------------------- /test/benzene/valgrind-2d/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/valgrind-2d/test -------------------------------------------------------------------------------- /test/benzene/valgrind-integral/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/valgrind-integral/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/valgrind-integral/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/valgrind-integral/gimic.inp -------------------------------------------------------------------------------- /test/benzene/valgrind-integral/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/valgrind-integral/test -------------------------------------------------------------------------------- /test/benzene/vectors/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/benzene/vectors/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/benzene/vectors/reference/jvec.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/vectors/reference/jvec.vti -------------------------------------------------------------------------------- /test/benzene/vectors/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/vectors/test -------------------------------------------------------------------------------- /test/benzene/vectors/vectors.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/benzene/vectors/vectors.inp -------------------------------------------------------------------------------- /test/c4h4/MOL: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/MOL -------------------------------------------------------------------------------- /test/c4h4/XDENS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/XDENS -------------------------------------------------------------------------------- /test/c4h4/integration/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/c4h4/integration/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/c4h4/integration/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/integration/gimic.inp -------------------------------------------------------------------------------- /test/c4h4/integration/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/integration/reference/stdout -------------------------------------------------------------------------------- /test/c4h4/integration/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/integration/test -------------------------------------------------------------------------------- /test/c4h4/read-grid/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/c4h4/read-grid/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/c4h4/read-grid/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/read-grid/gimic.inp -------------------------------------------------------------------------------- /test/c4h4/read-grid/grid.1.ele: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/read-grid/grid.1.ele -------------------------------------------------------------------------------- /test/c4h4/read-grid/gridfile.grd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/read-grid/gridfile.grd -------------------------------------------------------------------------------- /test/c4h4/read-grid/reference/jvec.vtu: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/read-grid/reference/jvec.vtu -------------------------------------------------------------------------------- /test/c4h4/read-grid/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/c4h4/read-grid/test -------------------------------------------------------------------------------- /test/open-shell/3d/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/open-shell/3d/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/open-shell/3d/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/gimic.inp -------------------------------------------------------------------------------- /test/open-shell/3d/reference/jmod.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/reference/jmod.vti -------------------------------------------------------------------------------- /test/open-shell/3d/reference/jmodalpha.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/reference/jmodalpha.vti -------------------------------------------------------------------------------- /test/open-shell/3d/reference/jmodbeta.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/reference/jmodbeta.vti -------------------------------------------------------------------------------- /test/open-shell/3d/reference/jmodspindens.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/reference/jmodspindens.vti -------------------------------------------------------------------------------- /test/open-shell/3d/reference/jvec.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/reference/jvec.vti -------------------------------------------------------------------------------- /test/open-shell/3d/reference/jvecalpha.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/reference/jvecalpha.vti -------------------------------------------------------------------------------- /test/open-shell/3d/reference/jvecbeta.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/reference/jvecbeta.vti -------------------------------------------------------------------------------- /test/open-shell/3d/reference/jvecspindens.vti: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/reference/jvecspindens.vti -------------------------------------------------------------------------------- /test/open-shell/3d/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/3d/test -------------------------------------------------------------------------------- /test/open-shell/MOL: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/MOL -------------------------------------------------------------------------------- /test/open-shell/XDENS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/XDENS -------------------------------------------------------------------------------- /test/open-shell/integration/MOL: -------------------------------------------------------------------------------- 1 | ../MOL -------------------------------------------------------------------------------- /test/open-shell/integration/XDENS: -------------------------------------------------------------------------------- 1 | ../XDENS -------------------------------------------------------------------------------- /test/open-shell/integration/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/integration/gimic.inp -------------------------------------------------------------------------------- /test/open-shell/integration/reference/stdout: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/integration/reference/stdout -------------------------------------------------------------------------------- /test/open-shell/integration/test: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/open-shell/integration/test -------------------------------------------------------------------------------- /test/runtest_config.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/test/runtest_config.py -------------------------------------------------------------------------------- /tools/CMakeLists.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/CMakeLists.txt -------------------------------------------------------------------------------- /tools/Giba/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Giba/README -------------------------------------------------------------------------------- /tools/Giba/giba.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Giba/giba.py -------------------------------------------------------------------------------- /tools/MOL2mol.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/MOL2mol.sh.in -------------------------------------------------------------------------------- /tools/NumGrid/MOL: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/NumGrid/MOL -------------------------------------------------------------------------------- /tools/NumGrid/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/NumGrid/README -------------------------------------------------------------------------------- /tools/NumGrid/gimic.inp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/NumGrid/gimic.inp -------------------------------------------------------------------------------- /tools/NumGrid/mk_grid.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/NumGrid/mk_grid.py -------------------------------------------------------------------------------- /tools/PyGimicTest.py.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/PyGimicTest.py.in -------------------------------------------------------------------------------- /tools/QCTools/Atom.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/QCTools/Atom.py -------------------------------------------------------------------------------- /tools/QCTools/Const.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/QCTools/Const.py -------------------------------------------------------------------------------- /tools/QCTools/Elements.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/QCTools/Elements.py -------------------------------------------------------------------------------- /tools/QCTools/QCTools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/QCTools/QCTools.py -------------------------------------------------------------------------------- /tools/QCTools/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /tools/Visualization/3D-LIC.pvsm: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Visualization/3D-LIC.pvsm -------------------------------------------------------------------------------- /tools/Visualization/Gnuplot/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Visualization/Gnuplot/README -------------------------------------------------------------------------------- /tools/Visualization/Gnuplot/gnu_contour.cmd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Visualization/Gnuplot/gnu_contour.cmd -------------------------------------------------------------------------------- /tools/Visualization/PyNGL-streamlines/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Visualization/PyNGL-streamlines/README -------------------------------------------------------------------------------- /tools/Visualization/PyNGL-streamlines/get_stream_input.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Visualization/PyNGL-streamlines/get_stream_input.py -------------------------------------------------------------------------------- /tools/Visualization/PyNGL-streamlines/plot: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Visualization/PyNGL-streamlines/plot -------------------------------------------------------------------------------- /tools/Visualization/PyNGL-streamlines/streamline.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Visualization/PyNGL-streamlines/streamline.py -------------------------------------------------------------------------------- /tools/Visualization/ang2bohr.cml.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/Visualization/ang2bohr.cml.sh -------------------------------------------------------------------------------- /tools/g092gimic/BasisSet.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/g092gimic/BasisSet.py -------------------------------------------------------------------------------- /tools/g092gimic/Gaussian2gimic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/g092gimic/Gaussian2gimic.py -------------------------------------------------------------------------------- /tools/g092gimic/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/g092gimic/README -------------------------------------------------------------------------------- /tools/gimic.run: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/gimic.run -------------------------------------------------------------------------------- /tools/grd2node.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/grd2node.sh.in -------------------------------------------------------------------------------- /tools/integration-scan/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/integration-scan/README -------------------------------------------------------------------------------- /tools/integration-scan/get_profile.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/integration-scan/get_profile.sh -------------------------------------------------------------------------------- /tools/integration-scan/gnuslice.cmd: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/integration-scan/gnuslice.cmd -------------------------------------------------------------------------------- /tools/integration-scan/slice.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/integration-scan/slice.sh -------------------------------------------------------------------------------- /tools/jfilter.py.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/jfilter.py.in -------------------------------------------------------------------------------- /tools/lsdalton2gimic/LSDALTON.INP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/lsdalton2gimic/LSDALTON.INP -------------------------------------------------------------------------------- /tools/lsdalton2gimic/MOLECULE.INP: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/lsdalton2gimic/MOLECULE.INP -------------------------------------------------------------------------------- /tools/lsdalton2gimic/lsdalton2gimic.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/lsdalton2gimic/lsdalton2gimic.py -------------------------------------------------------------------------------- /tools/python-scripts/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/python-scripts/README -------------------------------------------------------------------------------- /tools/python-scripts/get_input.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/python-scripts/get_input.py -------------------------------------------------------------------------------- /tools/python-scripts/get_input_laptop.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/python-scripts/get_input_laptop.py -------------------------------------------------------------------------------- /tools/python-scripts/mk_slice.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/python-scripts/mk_slice.py -------------------------------------------------------------------------------- /tools/qchem/LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/qchem/LICENSE -------------------------------------------------------------------------------- /tools/qchem/README: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/qchem/README -------------------------------------------------------------------------------- /tools/qchem/compile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/qchem/compile -------------------------------------------------------------------------------- /tools/qchem/qc2tm.cpp: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/qchem/qc2tm.cpp -------------------------------------------------------------------------------- /tools/qgimic.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/qgimic.sh.in -------------------------------------------------------------------------------- /tools/quesys.sh.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/quesys.sh.in -------------------------------------------------------------------------------- /tools/sortorbitals.py.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/sortorbitals.py.in -------------------------------------------------------------------------------- /tools/turbo2gimic.py.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/turbo2gimic.py.in -------------------------------------------------------------------------------- /tools/unstructured_grid_gen.py.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/unstructured_grid_gen.py.in -------------------------------------------------------------------------------- /tools/xgimic2.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/qmcurrents/gimic/HEAD/tools/xgimic2.sh -------------------------------------------------------------------------------- /version: -------------------------------------------------------------------------------- 1 | 2.0 2 | --------------------------------------------------------------------------------