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

..

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