François Coppens 225c841a88 * Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0. ... * Started debugging reading from HDF5 formatted datasets. Slater_inv needs to be transposed before sent to Maponi. Algo fails at the last step. Correct Slater and Inverse fail to produce the identity matrix. Suspect that the matMul function is not working correctly eventhough it looks like it does.		2021-02-24 18:41:48 +01:00
datasets	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +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	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +01:00
.gitignore	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +01:00
cMaponiA3_test_3x3_3.cpp	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +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	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +01:00
fMaponiA3_test_4x4_2.f90	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +01:00
Helpers_mod.f90	TO BE AMENDED	2021-02-23 08:28:09 +01:00
Helpers.hpp	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +01:00
Makefile	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +01:00
QMCChem_dataset_test.f90	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +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	TO BE AMENDED	2021-02-23 08:28:09 +01:00
SM_MaponiA3.cpp	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0.	2021-02-24 18:41:48 +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