3 Commits

Author	SHA1	Message	Date
François Coppens	b2b4756b53	Problem solved. Problems was caused by reading the inverse matrix S_inv the same way as the matrix S, but apparently what has been stored is transpose(S_inv) and not S_inv. Therefore it needs to be read transposed compared to S in order to for S*S_inv to give the Identity matrix. ... TODO: Calls from C/C++ are still broken because inside the MaponiA3 algo there is compensation for the fact that Fortran sends it's arrays in column-major order. This must be resolved by transposeing S_inv before it is passed to MaponiA3 and remove the compensations made there.	2021-02-22 15:43:27 +01:00
François Coppens	90469df3c2	Put importing the dataset into a module.	2021-02-12 19:31:31 +01:00
François Coppens	1b3a1d9d22	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