Oleg E. Peil 5ec3e881cd Added transformation matrices to ProjectorShell ...

Matrices parsed by the config-parser are interpreted as transformation
matrices for each ion in the shell. If only one matrix is defined
(by TRANSFORM) it is copied for every ion.
Whether a matrix is real or complex is derived from its dimensions
consistently with other parameters of the shell (such as 'nm = 2*l + 1').
Transformation matrices are stored as complex in any case.

2015-11-11 12:43:51 +01:00

..

examples/simple

Reshuffled files after repository merge

2015-10-13 11:27:55 +02:00

test

Added a format check for EIGENVAL to vaspio.py

2015-10-16 11:59:02 +02:00

.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

Added TRANSFILE option to the config-parser

2015-11-11 11:36:09 +01:00

main.py

Added density and overlap matrix output ot ElStruct

2015-10-16 16:27:49 +02:00

plotools.py

Added transformation matrices to ProjectorShell

2015-11-11 12:43:51 +01:00

vaspio.py

Added orbital labels to 'proj_params'

2015-11-10 15:32:15 +01:00