6 Commits

Author	SHA1	Message	Date
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