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
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	Debugging in progress...	2021-02-22 15:38:39 +01:00
tests	Add test infrastructure for datasets	2021-02-16 10:49:15 +01:00
.gitignore	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.	2021-02-22 15:43:27 +01:00
cMaponiA3_test_3x3_3.cpp	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +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_3x3_3.f90	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
fMaponiA3_test_4x4_2.f90	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
Helpers.hpp	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
Makefile	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.	2021-02-22 15:43:27 +01:00
QMCChem_dataset_test.f90	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.	2021-02-22 15:43:27 +01:00
QMCChem_dataset_test.m	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.	2021-02-22 15:43:27 +01:00
SM_MaponiA3_mod.f90	* Modified Maponi algo 3 so that it can be used with a number of updates	2021-02-22 15:34:34 +01:00
SM_MaponiA3.cpp	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
SM_MaponiA3.hpp	* Modified Maponi algo 3 so that it can be used with a number of updates	2021-02-22 15:34:34 +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	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.	2021-02-22 15:43:27 +01:00