Commit Graph

222 Commits

Author SHA1 Message Date
François Coppens
4e7c4de0e8 tests/test_internal_h5 and test_external_h5 updated to use replacement updates instead of additive updates. 2021-03-12 16:18:03 +01:00
François Coppens
6012b9decf 4x4 with 2 updates example is working again after adding update cycle 8169 dataset but with replacement updates instead of additive updates. 2021-03-12 15:49:02 +01:00
François Coppens
ef97b40196 Changed code to treat the dataset as replacement updates, instead of additive updates. Before the updates are used to compute the inverse they are transformed accordingly.
However, this breaks the 4x4 example in update cycle 8169.
2021-03-12 12:38:50 +01:00
François Coppens
4c7a567750
Merge pull request #14 from fmgjcoppens/fix/repl_matMul_calls
Replaced old matMul() function calls.
2021-03-11 15:09:07 +01:00
François Coppens
a1c77a22c8 Replaced old matMul() function calls. 2021-03-11 15:04:35 +01:00
François Coppens
d6169cc6ab
Merge pull request #13 from fmgjcoppens/loop-merge
Loops merged
2021-03-10 18:21:32 +01:00
François Coppens
081fbfc1d8 Loop merge successful.
Next step: reduce the number of indices of ylk by not keeping
all the previous solutions.
2021-03-10 16:56:22 +01:00
François Coppens
e18e80ff5c Removed matMul() from Helpers.hpp and renamed matMul2() to matMul(). 2021-03-10 15:27:53 +01:00
François Coppens
ffbde8f88c More changes to debug output. 2021-03-10 12:18:08 +01:00
François Coppens
de8e89df75 Change in debug output. 2021-03-10 11:54:43 +01:00
François Coppens
3b3567040b Added more debug output. 2021-03-10 11:41:34 +01:00
François Coppens
a9604b3838 Cleaned-up main loop. 2021-03-09 10:43:00 +01:00
François Coppens
066e50914c Regularised main loop. 2021-03-09 10:43:00 +01:00
Francois Coppens
9c82092cff Removed dependence on a breakdown array. 2021-03-09 10:40:47 +01:00
Francois Coppens
b2c6847ed8 Add debug comments 2021-03-09 10:39:58 +01:00
Francois Coppens
3f60779700 Cleanup 2021-03-09 10:39:58 +01:00
François Coppens
983f87d504 Rewrote matMul function so it doesn't declare memory inside. 2021-03-09 10:39:58 +01:00
François Coppens
f352a09815
Merge pull request #12 from pablooliveira/SMStandard 2021-03-07 17:17:26 +01:00
Pablo Oliveira
4bd61dd76c Add a standard Sherman-Morisson implementation
- It can serve as a baseline reference

- It can serve as a starting point for including the pivot
  and splitting techniques from Maponi and Slaggel without the full
  complexity of the MaponiA3 algorithm
2021-03-05 17:00:48 +01:00
François Coppens
133558d98f
Merge pull request #11 from fmgjcoppens/tests
Added environment variables source script. Added test script that loo…
2021-02-28 09:33:39 +01:00
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
ba0c0c3213
Merge pull request #10 from fmgjcoppens/restructure
Restructuring of file tree
2021-02-27 12:29:06 +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
00fcaf2309 Replaced dataset. 2021-02-25 13:00:17 +01:00
François Coppens
a5e8ab82e9
Merge pull request #9 from fmgjcoppens/fix/cpp_interface
Fix/cpp interface
2021-02-25 12:40:38 +01:00
François Coppens
3df8d33bfa Problems with MaponiA3 when calling from C++ with HDF5 datasets is fixed. Bug was caused by uninitialised values of NEWed variables at several places. There are still a few remaining memory leaks. Explore with:
valgrind --track-origins=yes --leak-check=full --show-leak-kinds=all
2021-02-25 12:17:45 +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
7f4483f19e - Made test.cpp use variable dataset.
- Started cleanup and restructuring file tree.
2021-02-23 07:04:55 +01:00
François Coppens
2fc4c259dc
Merge pull request #8 from fmgjcoppens/dataset
Merge pull request #8 from fmgjcoppens/dataset
2021-02-22 15:56:23 +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 Coppens
5b56a8e8a7 Debugging in progress... 2021-02-22 15:38:39 +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
f17a7a2c9b
Merge pull request #6 from pablooliveira/test-datasets
Test datasets
2021-02-16 15:06:04 +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
6b699143b5 Added some test output in the Fortran prgram to load into Octave for quick checking. 2021-02-12 17:48:49 +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
1983b7883f
Merge pull request #5 from pablooliveira/flatten
C++ redesign of data-structures
2021-02-09 17:03:56 +01:00
Pablo Oliveira
da41c57ee2 No need to zero out breakdown vector 2021-02-09 15:09:37 +01:00
Pablo Oliveira
2d2085f739 Simplify initialization with 0 2021-02-09 15:07:55 +01:00
Pablo Oliveira
b9efd7ef0b Optimize out the U 2021-02-09 15:05:11 +01:00
Pablo Oliveira
aa78f94177 Apply clang-format 2021-02-09 14:46:28 +01:00
Pablo Oliveira
b575cda8d6 Optimize out Identity matrix 2021-02-09 14:44:54 +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