13 Commits

Author	SHA1	Message	Date
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 Coppens	5b56a8e8a7	Debugging in progress...	2021-02-22 15:38:39 +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
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