16 Commits

Author	SHA1	Message	Date
François Coppens	b2b4756b53	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. ... TODO: Calls from C/C++ are still broken because inside the MaponiA3 algo there is compensation for the fact that Fortran sends it's arrays in column-major order. This must be resolved by transposeing S_inv before it is passed to MaponiA3 and remove the compensations made there.	2021-02-22 15:43:27 +01:00
François Coppens	8d63dd1701	The algorithm now works for the following 4x4 example with 2 updates: ... S = [1,0,1,-1; 0,1,1,0; -1,0,-1,0; 1,1,1,1] S_inv = [1,-1,1,1; 1,0,2,1; -1,1,-2,-1; -1,0,-1,0] u1 = [0,-2,0,0] u2 = [0,-1,0,0] upd_idx = [2,4] To go from Maponi's examples where the number of updates is always equal to the the dimension of the matrix, and the decomposition is always diagonal, to cases with a non-diagonal decomposition and a number of updates unequal to its size, the following changed needed to be made: * in the calculation of the {y0k} an extra inner for-loop needs to be added to make it a full matrix-vector multiplication due to the fact that A0 is not a diagonal matrix * in some places the use of the update-order vector p needs the be replaced with that of upd_idx to make sure the correct component of the ylk is selected and the proper rank-1 matrices are constructed * when a matrix is passed from Fortran to C++ with 2D adressing, it is passed in colum-major order. The passed matrix needs to be transposed before passing to C++. Doing this inside the algorithm will break compatibility with called from C/C++.	2021-02-22 15:41:30 +01:00
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
Pablo Oliveira	061c9b9f21	Add test infrastructure for datasets	2021-02-16 10:49:15 +01:00
François Coppens	90469df3c2	Put importing the dataset into a module.	2021-02-12 19:31:31 +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	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