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Added (empty) function 'plo_output()'

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This commit is contained in:
Oleg Peil 2015-03-01 13:09:31 +01:00 committed by Michel Ferrero
parent b6250477f2
commit 6ab916d2d0
1 changed files with 50 additions and 0 deletions
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50
python/converters/vasp/python/plotools.py
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@ -325,6 +325,11 @@ class ProjectorShell:
################################################################################
#
# generate_ortho_plos
#
################################################################################
def generate_ortho_plos(conf_pars, el_struct):
"""
Parameters
@ -357,3 +362,48 @@ def generate_ortho_plos(conf_pars, el_struct):
return pshells, pgroups
################################################################################
#
# plo_output
#
################################################################################
# TODO: k-points with weights should be stored once and for all
def plo_output(conf_pars, pshells, pgroups):
"""
Outputs PLO groups into text files.
Filenames are defined by <basename> that is passed from config-file.
All necessary general parameters are stored in a file '<basename>.ctrl'.
Each group is stored in a '<basename>.plog<Ng>' file. The format is the
following:
# Energy window: emin, emax
ib_min, ib_max
# Eigenvalues
ik1, kx, ky, kz, kweight
ib1, ib2
eig1
eig2
...
eigN
ik2, kx, ky, kz, kweight
...
# Projected shells
Nshells
# Shells: <shell indices>
Shell 1
ndim
# complex arrays: plo(ns, nion, ndim, nb)
...
# Shells: <shell indices>
Shell 2
...
"""
# TODO: add BASENAME option to config parameters.
basename = 'vasp'