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François 48c27eb47e * Modified Maponi algo 3 so that it can be used with a number of updates 
that is smaller than the size of the Slater-matrix
* Removed the Slater-matrix as an argument, since it is not used in the
  algo.
* Added a manual 4x4 example to debug MaponiA3 to work with a number of
  updates that is smaller than the size of the Slater-matrix
* Added a new Octave script to quickly check if the computes inverse is
  correct.
2021-02-22 15:34:34 +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
* Modified Maponi algo 3 so that it can be used with a number of updates
2021-02-22 15:34:34 +01:00
tests
Add test infrastructure for datasets
2021-02-16 10:49:15 +01:00
.gitignore
* Modified Maponi algo 3 so that it can be used with a number of updates
2021-02-22 15:34:34 +01:00
cMaponiA3_test.cpp
* Modified Maponi algo 3 so that it can be used with a number of updates
2021-02-22 15:34:34 +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
* Modified Maponi algo 3 so that it can be used with a number of updates
2021-02-22 15:34:34 +01:00
fMaponiA3_test.f90.org
* Modified Maponi algo 3 so that it can be used with a number of updates
2021-02-22 15:34:34 +01:00
Helpers.hpp
Add test infrastructure for datasets
2021-02-16 10:49:15 +01:00
Makefile
* Modified Maponi algo 3 so that it can be used with a number of updates
2021-02-22 15:34:34 +01:00
QMCChem_dataset_test.f90
* Modified Maponi algo 3 so that it can be used with a number of updates
2021-02-22 15:34:34 +01:00
QMCChem_dataset_test.m
* 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_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
* 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.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
Put importing the dataset into a module.
2021-02-12 19:31:31 +01:00
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BSD-3-Clause 3.8 MiB
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C 69.9%
C++ 13.2%
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Python 0.9%
Other 1.5%