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
mwe	The Fortran interface to C++ fuction MaponiA3() works but the mechanism of passing the 2D arrays from Fortran to C++ must be improved. Now the passed 'linear' 2D arrays are copied and reshaped into usable 2D arrays. This needs to be replaced with some suitable casting mechanism.	2021-02-06 18:59:07 +01:00
Octave-tests	Debugging in progress...	2021-02-22 15:38:39 +01:00
tests	Add test infrastructure for datasets	2021-02-16 10:49:15 +01:00
.gitignore	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
cMaponiA3_test_3x3_3.cpp	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
det.irp.f	Added some test output in the Fortran prgram to load into Octave for quick checking.	2021-02-12 17:48:49 +01:00
fMaponiA3_test_3x3_3.f90	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
fMaponiA3_test_4x4_2	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
fMaponiA3_test_4x4_2.f90	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
Helpers.hpp	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
Makefile	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
QMCChem_dataset_test.f90	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
QMCChem_dataset_test.m	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
SM_MaponiA3_mod.f90	* Modified Maponi algo 3 so that it can be used with a number of updates	2021-02-22 15:34:34 +01:00
SM_MaponiA3.cpp	The algorithm now works for the following 4x4 example with 2 updates:	2021-02-22 15:41:30 +01:00
SM_MaponiA3.hpp	* Modified Maponi algo 3 so that it can be used with a number of updates	2021-02-22 15:34:34 +01:00
test.dataset.dat	Added some test output in the Fortran prgram to load into Octave for quick checking.	2021-02-12 17:48:49 +01:00
Utils_mod.f90	Put importing the dataset into a module.	2021-02-12 19:31:31 +01:00