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
..
examples/simple	Removed files accidentally added in the previous commit	2015-11-18 19:05:48 +01:00
test	Added implementation for NORMION = True	2015-11-19 12:11:55 +01:00
.gitignore	Added density and overlap matrix output ot ElStruct	2015-10-16 16:27:49 +02:00
elstruct.py	Fixed a bug in 'debug_density_matrix()'	2015-11-10 12:07:13 +01:00
inpconf.py	Replaced options EMIN, EMAX with EWINDOW	2015-11-11 18:58:38 +01:00
main.py	Added density and overlap matrix output ot ElStruct	2015-10-16 16:27:49 +02:00
plotools.py	Fixed 'plotools.py' and restructured 'proj_group.py'	2015-11-13 19:09:25 +01:00
proj_group.py	Added implementation for NORMION = True	2015-11-19 12:11:55 +01:00
proj_shell.py	Fixed a bug in the orthogonalization routine	2015-11-18 15:17:51 +01:00
vaspio.py	Added orbital labels to 'proj_params'	2015-11-10 15:32:15 +01:00