9 Commits

Author	SHA1	Message	Date
François Coppens	b4787e6803	Test infrastructure for hdf5 datasets and python hdf5 datasert conversion tool. ... Made small corrections to compensate for changes made after branching-off from test_dataset. Everything compilers Everything works except for the HDF5 dataset test program that gives an I/O error.	2021-02-22 15:44:41 +01:00
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
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
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	68d27b6df6	Problem fixed: template function definitions (implementations) need to be fully known in the header file (.hpp) and not in the implementation file (.cpp).	2021-02-03 11:02:15 +01:00
François Coppens	8f54ca1124	Removed .vscode preferences dir from git index and added to .gitignore.	2021-01-29 10:23:22 +01:00
François Coppens	d286e0d45e	Added some initial data likle Makefiles and .gitignore.	2021-01-26 07:26:54 +01:00