TREX/Sherman-Morrison
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33 Commits 4 Branches 0 Tags 3.8 MiB
C 69.9%
C++ 13.2%
Fortran 9.4%
MATLAB 5.1%
Python 0.9%
Other 1.5%
061c9b9f21
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Pablo Oliveira 061c9b9f21 Add test infrastructure for datasets
2021-02-16 10:49:15 +01:00
mwe The Fortran interface to C++ fuction MaponiA3() works but the mechanism of passing the 2D arrays from Fortran to C++ must be improved. Now the passed 'linear' 2D arrays are copied and reshaped into usable 2D arrays. This needs to be replaced with some suitable casting mechanism. 2021-02-06 18:59:07 +01:00
Octave-tests Put helper functions in separate header file from the Sherman-Morrison algo. 2021-02-03 12:13:09 +01:00
tests Add test infrastructure for datasets 2021-02-16 10:49:15 +01:00
.gitignore Added QMCChem test dataset with 3 updates. Renamed files, added the Fortran program QMCChem_dataset_test.f90 to start testing the QMCChem dataset. Wrote and tested Fortran code to import the test dataset. 2021-02-12 12:04:21 +01:00
cMaponiA3_test.cpp Added QMCChem test dataset with 3 updates. Renamed files, added the Fortran program QMCChem_dataset_test.f90 to start testing the QMCChem dataset. Wrote and tested Fortran code to import the test dataset. 2021-02-12 12:04:21 +01:00
det.irp.f Added some test output in the Fortran prgram to load into Octave for quick checking. 2021-02-12 17:48:49 +01:00
fMaponiA3_test.f90 Added some test output in the Fortran prgram to load into Octave for quick checking. 2021-02-12 17:48:49 +01:00
Helpers.hpp Add test infrastructure for datasets 2021-02-16 10:49:15 +01:00
Makefile Add test infrastructure for datasets 2021-02-16 10:49:15 +01:00
QMCChem_dataset_test.f90 Put importing the dataset into a module. 2021-02-12 19:31:31 +01:00
SM_MaponiA3_mod.f90 C++ redesign of data-structures 2021-02-09 14:34:39 +01:00
SM_MaponiA3.cpp Added some test output in the Fortran prgram to load into Octave for quick checking. 2021-02-12 17:48:49 +01:00
SM_MaponiA3.hpp Apply clang-format 2021-02-09 14:46:28 +01:00
test.dataset.dat Added some test output in the Fortran prgram to load into Octave for quick checking. 2021-02-12 17:48:49 +01:00
Utils_mod.f90 Put importing the dataset into a module. 2021-02-12 19:31:31 +01:00