24 Commits

Author	SHA1	Message	Date
François Coppens	f5a2e635cf	Added environment variables source script. Added test script that loops over update cycles. Added test program that loops internally over test cycles.	2021-02-28 09:28:42 +01:00
François Coppens	8e0aef7717	Restructuring complete. Updated makefile.	2021-02-27 12:25:55 +01:00
François Coppens	5d4a7af01a	File tree restructured. Written build script build.sh. TODO: convert buld script into Makefile.	2021-02-26 17:28:52 +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	386f29ffa9	Slightly cleaner	2021-02-22 15:53:23 +01:00
François Coppens	c29276cb7a	Added tests/test to distclean in Makefile	2021-02-22 15:45:18 +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
Pablo Oliveira	061c9b9f21	Add test infrastructure for datasets	2021-02-16 10:49:15 +01:00
François Coppens	90469df3c2	Put importing the dataset into a module.	2021-02-12 19:31:31 +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	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	3f6bca2b04	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
François Coppens	7f7b23f7c4	Put more comments in Makefile.	2021-02-04 18:52:26 +01:00
François Coppens	f1641dd4e4	Solved linking problem by including C++ standard library '-lstdc++'. Also added a minimal working example of Fortran-C++ interfacing in dir 'mwe'.	2021-02-04 17:05:55 +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
François Coppens	7d55d7db77	Split the program in a header file and an implementation file and included them in main. Does not compile. Get the following error: ld: /tmp/icpcnmVxvw.o: in function void showMatrix<int>(int**, unsigned int, std::__cxx11::basic_string<char, std::char_traits<char>, std::allocator<char> >)'	2021-02-02 17:06:32 +01:00
François Coppens	d45df44e5e	C++ implementation of algo 3 is working. Not optimised yet.	2021-01-27 17:19:41 +01:00
François Coppens	daadf44eee	Maponi algorithm 4 works for the modified Example 18 in the paper but not for general non-singlual NxN matrices yet.	2021-01-26 11:32:17 +01:00
François Coppens	d286e0d45e	Added some initial data likle Makefiles and .gitignore.	2021-01-26 07:26:54 +01:00