François Coppens 90469df3c2 Put importing the dataset into a module.		2021-02-12 19:31:31 +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
.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	C++ redesign of data-structures	2021-02-09 14:34:39 +01:00
Makefile	Put importing the dataset into a module.	2021-02-12 19:31:31 +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