dft_tools

LCPQ/dft_tools

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Commit Graph

Author	SHA1	Message	Date
Oleg E. Peil	fb3bc8eeff	Added consistency check for the number of sites 'check_data_consistency' now first checks that site indices in projected shells do not exceed the number of ions in the structure.	2015-10-15 11:44:50 +02:00
Oleg E. Peil	f96e4dfe9e	Added consistency check of projector characters Since in the new implementation the projectors produced by VASP are output only for selected functions it is necessary to check that input cfg-file specifies only those projectors that were selected in the INCAR file. The consistency routine checks for every shell and site/orbital character that a corresponding projector is present in PROJCAR.	2015-10-14 19:32:12 +02:00
Oleg E. Peil	819fc987f0	Reshuffled files after repository merge The files from the original vasp-interface repository are reshuffled in accord with the directory structure of dft_tools. Some of the directories, such as 'test' (unit tests for the interface), 'examples' (simple examples for the development purposes) are temporarily placed into 'python/vasp' directory to avoid confusion with integral tests and examples of dft_tools.	2015-10-13 11:27:55 +02:00

Author

SHA1

Message

Date

Oleg E. Peil

fb3bc8eeff

Added consistency check for the number of sites

'check_data_consistency' now first checks that site indices in
projected shells do not exceed the number of ions in the structure.

2015-10-15 11:44:50 +02:00

Oleg E. Peil

f96e4dfe9e

Added consistency check of projector characters

Since in the new implementation the projectors produced by VASP
are output only for selected functions it is necessary to check
that input cfg-file specifies only those projectors that were selected
in the INCAR file. The consistency routine checks for every shell
and site/orbital character that a corresponding projector is present
in PROJCAR.

2015-10-14 19:32:12 +02:00

Oleg E. Peil

819fc987f0

Reshuffled files after repository merge

The files from the original vasp-interface repository are reshuffled in
accord with the directory structure of dft_tools. Some of the directories,
such as 'test' (unit tests for the interface), 'examples' (simple examples for
the development purposes) are temporarily placed into 'python/vasp' directory
to avoid confusion with integral tests and examples of dft_tools.

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

3 Commits