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Added output of k-points

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Subroutine 'kpoints_output()' is added to 'plotools.py' and is invoked
from 'main.py'.
K-points are output in a separate file <basename>.kpoints that is
common to all PLO groups. If present, tetrahedron data is also stored.
This commit is contained in:
Oleg Peil 2015-03-03 10:53:46 +01:00 committed by Michel Ferrero
parent 33f9e75857
commit bb010d200b
2 changed files with 47 additions and 8 deletions
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8
python/converters/vasp/python/main.py
View File

@ -3,7 +3,7 @@ import sys
import vaspio
from inpconf import ConfigParameters
from elstruct import ElectronicStructure
from plotools import generate_ortho_plos, plo_output
from plotools import generate_plo, plo_output, kpoints_output
if __name__ == '__main__':
narg = len(sys.argv)
@ -26,4 +26,8 @@ if __name__ == '__main__':
pshells, pgroups = generate_plo(pars, el_struct)
for gr in pgroups:
gr.orthogonalize()
plo_output(pshells, pgroups, el_struct)
# TODO: add BASENAME to config parameters
basename = 'vasp'
kpoints_output(basename, el_struct)
plo_output(basename, pshells, pgroups, el_struct)

47
python/converters/vasp/python/plotools.py
View File

@ -349,7 +349,7 @@ class ProjectorShell:
################################################################################
#
# generate_plos
# generate_plo()
#
################################################################################
def generate_plo(conf_pars, el_struct):
@ -385,13 +385,51 @@ def generate_plo(conf_pars, el_struct):
return pshells, pgroups
# TODO: k-points with weights should be stored once and for all
################################################################################
#
# kpoints_output
#
################################################################################
def kpoints_output(basename, el_struct):
"""
Outputs k-point data into a text file.
"""
kmesh = el_struct.kmesh
fname = basename + '.kpoints'
with open(fname, 'wt') as f:
f.write("# Number of k-points: nktot\n")
nktot = kmesh['nktot']
f.write("%i\n"%(nktot))
# TODO: add the output of reciprocal lattice vectors
f.write("# List of k-points with weights\n")
for ik in xrange(nktot):
kx, ky, kz = kmesh['kpoints'][ik, :]
kwght = kmesh['kweights'][ik]
f.write("%15.10f%15.10f%15.10f%20.10f\n"%(kx, ky, kz, kwght))
# Check if there are tetrahedra defined and if they are, output them
try:
ntet = kmesh['ntet']
volt = kmesh['volt']
f.write("\n# Number of tetrahedra and volume: ntet, volt\n")
f.write("%i %s\n"%(ntet, volt))
f.write("# List of tetrahedra: imult, ik1, ..., ik4\n")
for it in xrange(ntet):
f.write(' '.join(map("{0:d}".format, *kmesh['itet'][it, :])) + '\n')
except KeyError:
pass
################################################################################
#
# plo_output
#
################################################################################
# TODO: k-points with weights should be stored once and for all
def plo_output(pshells, pgroups, el_struct):
def plo_output(basename, pshells, pgroups, el_struct):
"""
Outputs PLO groups into text files.
@ -426,9 +464,6 @@ def plo_output(pshells, pgroups, el_struct):
...
"""
# TODO: add BASENAME option to config parameters.
basename = 'vasp'
for ig, gr in enumerate(pgroups):
fname = basename + '.plog%i'%(ig+1)
with open(fname, 'wt') as f: