Commit Graph

6 Commits

Author SHA1 Message Date
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
Pablo Oliveira
061c9b9f21 Add test infrastructure for datasets 2021-02-16 10:49:15 +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
d03c9c665b Update of A0_inv fixed. matMul(...) breaks link between A0_inv and Slater_inv. Fixed by creating a new pointer that points to where Slater_inv points to before it gets reassigned by matMul(...) and then copy the updated elements back to the passed array pointed to by the new pointer. 2021-02-03 14:49:42 +01:00
François Coppens
aa6895a4aa Put helper functions in separate header file from the Sherman-Morrison algo. 2021-02-03 12:13:09 +01:00