François Coppens 00fcaf2309 Replaced dataset.

2021-02-25 13:00:17 +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

Replaced dataset.

2021-02-25 13:00:17 +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

Problems with MaponiA3 when calling from C++ with HDF5 datasets is fixed. Bug was caused by uninitialised values of NEWed variables at several places. There are still a few remaining memory leaks. Explore with:

2021-02-25 12:17:45 +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

Problems with MaponiA3 when calling from C++ with HDF5 datasets is fixed. Bug was caused by uninitialised values of NEWed variables at several places. There are still a few remaining memory leaks. Explore with:

2021-02-25 12:17:45 +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

Problems with MaponiA3 when calling from C++ with HDF5 datasets is fixed. Bug was caused by uninitialised values of NEWed variables at several places. There are still a few remaining memory leaks. Explore with:

2021-02-25 12:17:45 +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

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