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Added output of the header of a PLO-group file

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The basic header for PLO-group file (now called '<basename>.pg<Ng>')
is implemented.
Also, fixed the wrong imported function name in 'main.py'.
This commit is contained in:
Oleg E. Peil 2015-08-13 12:29:41 +02:00 committed by Michel Ferrero
parent 207c637be2
commit 2472341cd0
2 changed files with 39 additions and 5 deletions
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5
python/converters/vasp/python/main.py
View File

@ -3,7 +3,7 @@ import sys
import vaspio import vaspio
from inpconf import ConfigParameters from inpconf import ConfigParameters
from elstruct import ElectronicStructure from elstruct import ElectronicStructure
from plotools import generate_ortho_plos, plo_output from plotools import generate_ortho_plos, output_as_text
if __name__ == '__main__': if __name__ == '__main__':
narg = len(sys.argv) narg = len(sys.argv)
@ -24,4 +24,5 @@ if __name__ == '__main__':
vasp_data = vaspio.VaspData(vasp_dir) vasp_data = vaspio.VaspData(vasp_dir)
el_struct = ElectronicStructure(vasp_data) el_struct = ElectronicStructure(vasp_data)
pshells, pgroups = generate_ortho_plos(pars, el_struct) pshells, pgroups = generate_ortho_plos(pars, el_struct)
output_to_ascii(pars, el_struct, pshells, pgroups) output_as_text(pars, el_struct, pshells, pgroups)

39
python/converters/vasp/python/plotools.py
View File

@ -258,6 +258,12 @@ class ProjectorShell:
self.lm1 = self.lorb**2 self.lm1 = self.lorb**2
self.lm2 = (self.lorb+1)**2 self.lm2 = (self.lorb+1)**2
if self.tmatrix is None:
self.ndim = self.lm2 - self.lm1 + 1
else:
# TODO: generalize this to a tmatrix for every ion
self.ndim = self.tmatrix.shape[0]
# Pre-select a subset of projectors (this should be an array view => no memory is wasted) # Pre-select a subset of projectors (this should be an array view => no memory is wasted)
# !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here # !!! This sucks but I have to change the order of 'ib' and 'ilm' indices here
# This should perhaps be done right after the projector array is read from PLOCAR # This should perhaps be done right after the projector array is read from PLOCAR
@ -444,7 +450,34 @@ def plo_output(conf_pars, el_struct, pshells, pgroups):
... ...
""" """
pass for ig, pgroup in enumerate(pgroups):
plo_fname = conf_pars.general['basename'] + '.pg%i'%(ig + 1)
print " Storing PLO-group file '%s'..."%(plo_fname)
head_dict = {}
head_dict['ewindow'] = (pgroup.emin, pgroup.emax)
head_dict['nb_max'] = pgroup.nb_max
head_shells = []
for shell in pgroup.shells:
sh_dict = {}
sh_dict['lorb'] = shell.lorb
sh_dict['ndim'] = shell.ndim
# Convert ion indices from the internal representation (starting from 0)
# to conventional VASP representation (starting from 1)
ion_output = [io + 1 for io in shell.ion_list]
sh_dict['ion_list'] = ion_output
# TODO: add the output of transformation matrices
head_shells.append(sh_dict)
head_dict['shells'] = head_shells
header = json.dumps(head_dict, indent=4, separators=(',', ': '))
with open(plo_fname, 'wt') as f:
f.write(header + "\n")
################################################################################ ################################################################################
# #
@ -455,6 +488,6 @@ def output_as_text(pars, el_struct, pshells, pgroups):
""" """
Output all information necessary for the converter as text files. Output all information necessary for the converter as text files.
""" """
ctrl_output(conf_pars, el_struct, len(pgroups)) ctrl_output(pars, el_struct, len(pgroups))
plo_output(conf_pars, el_struct, pshells, pgroups): plo_output(pars, el_struct, pshells, pgroups)