TREX/Sherman-Morrison
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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
Pablo Oliveira
aa78f94177 Apply clang-format 2021-02-09 14:46:28 +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
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