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3317371762
dft_tools/python/converters/vasp/test/plotools
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Oleg E. Peil 3317371762 Added calculation of density matrices for a shell 
A method 'density_matrix()' for evaluating a density matrix of a given shell
has been added to class ProjectorShell. It requires an ElectronicStructure
object as an input an by default produces a site- and spin-diagonal
part of the density matrix using the Fermi-weights obtained directly from VASP.
Ideally, this density matrix should coincide with the one calculated
within VASP itself (inside the LDA+U module).

Corresponding sanity test has been added, which shows only that the
calculation does not crash. Real numerical tests are needed.
2015-10-11 13:55:05 +02:00
..
.gitignore Added several tests 2015-10-11 13:55:04 +02:00
DOSCAR Added several tests 2015-10-11 13:55:04 +02:00
EIGENVAL Added several tests 2015-10-11 13:55:04 +02:00
example.cfg Added several tests 2015-10-11 13:55:04 +02:00
IBZKPT Added several tests 2015-10-11 13:55:04 +02:00
mytest.py Added several tests 2015-10-11 13:55:04 +02:00
OUTCAR Added several tests 2015-10-11 13:55:04 +02:00
PLOCAR Added several tests 2015-10-11 13:55:04 +02:00
POSCAR Added several tests 2015-10-11 13:55:04 +02:00
projgroups.out Added a test suite for ProjectorGroup class 2015-10-11 13:55:04 +02:00
projshells.out Added several tests 2015-10-11 13:55:04 +02:00
runtest.sh Added several tests 2015-10-11 13:55:04 +02:00
test_consistency.py Added several tests 2015-10-11 13:55:04 +02:00
test_plotools.py Added several tests 2015-10-11 13:55:04 +02:00
test_projgroups.py Added calculation of density matrices for a shell 2015-10-11 13:55:05 +02:00
test_projshells.py Added calculation of density matrices for a shell 2015-10-11 13:55:05 +02:00
test_select_bands.py Added several tests 2015-10-11 13:55:04 +02:00