3
0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 20:34:38 +01:00
dft_tools/python/vasp/test
Oleg E. Peil c426946803 Added implementation for NORMION = True
The mapping for NORMION = True has been implemented.
Also, the orthogonalization loop has been fixed. First of all,
orthogonalization should be done separately for each block map 'bl_map'.
Second, one has to take into account that the orbital dimensions of the
block matrix can vary from block to block. To make that the overlap
matrix is non-singular one, thus, has to pass to
'orthogonalize_projector_matrix()' only a view of a submatrix of 'pmat'
corresponding to the current block.

Two tests to check the simplest cases have been added.
2015-11-19 12:11:55 +01:00
..
_inpconf Added a test to '_proj_group' test suite 2015-11-18 19:02:21 +01:00
_plocar_io Reshuffled files after repository merge 2015-10-13 11:27:55 +02:00
_plotools Added a test to '_proj_group' test suite 2015-11-18 19:02:21 +01:00
_proj_group Added implementation for NORMION = True 2015-11-19 12:11:55 +01:00
_proj_shell Added a test to '_proj_group' test suite 2015-11-18 19:02:21 +01:00
_vaspio Added a test to '_proj_group' test suite 2015-11-18 19:02:21 +01:00
.gitignore Reshuffled files after repository merge 2015-10-13 11:27:55 +02:00
run_all.sh Fixed 'inpconf' tests 2015-10-16 11:16:48 +02:00
test_all.py Reshuffled files after repository merge 2015-10-13 11:27:55 +02:00