16 Commits

Author	SHA1	Message	Date
François Coppens	3df8d33bfa	Problems with MaponiA3 when calling from C++ with HDF5 datasets is fixed. Bug was caused by uninitialised values of NEWed variables at several places. There are still a few remaining memory leaks. Explore with: ... valgrind --track-origins=yes --leak-check=full --show-leak-kinds=all	2021-02-25 12:17:45 +01:00
François Coppens	225c841a88	* Fixed the 3x3 MaponiA3 C++ example. Update_index vector cannot have values that are smaller than 1 because the first colums in Fortran is stored at 1 and not 0. ... * Started debugging reading from HDF5 formatted datasets. Slater_inv needs to be transposed before sent to Maponi. Algo fails at the last step. Correct Slater and Inverse fail to produce the identity matrix. Suspect that the matMul function is not working correctly eventhough it looks like it does.	2021-02-24 18:41:48 +01:00
François Coppens	28f6de48ee	TO BE AMENDED	2021-02-23 08:28:09 +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 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