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Changed 'generate_ortho_plos()' to 'generate_plo()'

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Generation and orthogonalization of PLOs should be separated
because some quantities (such as the LDA density matrix) are calculated
using the original raw projectors.
The orthogonalization routine is now called from 'main.py'.
This commit is contained in:
Oleg Peil 2015-03-03 10:27:52 +01:00 committed by Michel Ferrero
parent b325028efd
commit 33f9e75857
2 changed files with 8 additions and 6 deletions
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6
python/converters/vasp/python/main.py
View File

@ -23,5 +23,7 @@ if __name__ == '__main__':
pars.parse_input()
vasp_data = vaspio.VaspData(vasp_dir)
el_struct = ElectronicStructure(vasp_data)
pshells, pgroups = generate_ortho_plos(pars, el_struct)
plo_output(pars, pshells, pgroups, el_struct)
pshells, pgroups = generate_plo(pars, el_struct)
for gr in pgroups:
gr.orthogonalize()
plo_output(pshells, pgroups, el_struct)

8
python/converters/vasp/python/plotools.py
View File

@ -349,10 +349,10 @@ class ProjectorShell:
################################################################################
#
# generate_ortho_plos
# generate_plos
#
################################################################################
def generate_ortho_plos(conf_pars, el_struct):
def generate_plo(conf_pars, el_struct):
"""
Parameters
----------
@ -379,7 +379,7 @@ def generate_ortho_plos(conf_pars, el_struct):
pgroups = []
for gr_par in conf_pars.groups:
pgroup = ProjectorGroup(gr_par, pshells, eigvals, el_struct.ferw)
pgroup.orthogonalize()
# pgroup.orthogonalize()
pgroups.append(pgroup)
return pshells, pgroups
@ -391,7 +391,7 @@ def generate_ortho_plos(conf_pars, el_struct):
#
################################################################################
# TODO: k-points with weights should be stored once and for all
def plo_output(conf_pars, pshells, pgroups, el_struct):
def plo_output(pshells, pgroups, el_struct):
"""
Outputs PLO groups into text files.