11 Commits

Author	SHA1	Message	Date
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	7f4483f19e	- Made test.cpp use variable dataset. ... - Started cleanup and restructuring file tree.	2021-02-23 07:04:55 +01:00
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