TREX/Sherman-Morrison
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François Coppens 7f4483f19e - Made test.cpp use variable dataset. 
- Started cleanup and restructuring file tree.
2021-02-23 07:04:55 +01:00
datasets
- Made test.cpp use variable dataset.
2021-02-23 07:04:55 +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
- Made test.cpp use variable dataset.
2021-02-23 07:04:55 +01:00
.gitignore
- Made test.cpp use variable dataset.
2021-02-23 07:04:55 +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
Slightly cleaner
2021-02-22 15:53:23 +01:00
QMCChem_dataset_test.f90
- Made test.cpp use variable dataset.
2021-02-23 07:04:55 +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
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
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BSD-3-Clause 3.8 MiB
Languages
C 69.9%
C++ 13.2%
Fortran 9.4%
MATLAB 5.1%
Python 0.9%
Other 1.5%