Oleg E. Peil b3e1dd915a Refactored mapping onto block matrix in 'orthogonalize()' ... The implementation of the mapping of a set of projectors (belonging to different shells and ions) onto a block matrix in the orthogonalization routine has been generalized. Now, an implementation of the choice between the full orthogoanlization and per-site one is straightforward: it is just a matter of defining a proper mapping. The mapping scheme itself is described in the doc-string of method 'ProjectorGroup.orthogonalize()'		2015-11-19 11:47:59 +01:00
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examples/simple	Removed files accidentally added in the previous commit	2015-11-18 19:05:48 +01:00
test	Added a test to '_proj_group' test suite	2015-11-18 19:02:21 +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	Refactored mapping onto block matrix in 'orthogonalize()'	2015-11-19 11:47:59 +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