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
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
3f6bca2b04
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
François Coppens
7f7b23f7c4
Put more comments in Makefile.
2021-02-04 18:52:26 +01:00
François Coppens
f1641dd4e4
Solved linking problem by including C++ standard library '-lstdc++'. Also added a minimal working example of Fortran-C++ interfacing in dir 'mwe'.
2021-02-04 17:05:55 +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
François Coppens
7d55d7db77
Split the program in a header file and an implementation file and included them in main. Does not compile. Get the following error: ld: /tmp/icpcnmVxvw.o: in function void showMatrix<int>(int**, unsigned int, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)'
2021-02-02 17:06:32 +01:00
François Coppens
d45df44e5e
C++ implementation of algo 3 is working. Not optimised yet.
2021-01-27 17:19:41 +01:00
François Coppens
daadf44eee
Maponi algorithm 4 works for the modified Example 18 in the paper but not for general non-singlual NxN matrices yet.
2021-01-26 11:32:17 +01:00
François Coppens
d286e0d45e
Added some initial data likle Makefiles and .gitignore.
2021-01-26 07:26:54 +01:00
