François Coppens
6b699143b5
Added some test output in the Fortran prgram to load into Octave for quick checking.
2021-02-12 17:48:49 +01:00
François Coppens
1b3a1d9d22
Added QMCChem test dataset with 3 updates. Renamed files, added the Fortran program QMCChem_dataset_test.f90 to start testing the QMCChem dataset. Wrote and tested Fortran code to import the test dataset.
2021-02-12 12:04:21 +01:00
Pablo Oliveira
da41c57ee2
No need to zero out breakdown vector
2021-02-09 15:09:37 +01:00
Pablo Oliveira
2d2085f739
Simplify initialization with 0
2021-02-09 15:07:55 +01:00
Pablo Oliveira
b9efd7ef0b
Optimize out the U
2021-02-09 15:05:11 +01:00
Pablo Oliveira
aa78f94177
Apply clang-format
2021-02-09 14:46:28 +01:00
Pablo Oliveira
b575cda8d6
Optimize out Identity matrix
2021-02-09 14:44:54 +01:00
Pablo Oliveira
6f34f485d3
C++ redesign of data-structures
...
- Use flat arrays
- Use real type for all matrices
- Merge _f MaponiA3 files
2021-02-09 14:34:39 +01:00
François Coppens
84fffdb7fa
Prepared the example matrix of Example 8 of the paper and its
...
decomposition in the Fortran code and made a basic call to the
subroutine MYSUBROUTINE, which is bound to the C++ void function
'Sherman-Morrison();. For now compilation fails with lots of undefined
references.'
2021-02-04 13:12:47 +01:00
François Coppens
090847247d
Prepared the main Fortran infrastructure for the C++ calls. Updated the makefile.
2021-02-04 11:39:00 +01:00
