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Fixed imports in vasp_converter

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Import of 'json' is fixed to conform python distributions without
'simplejson'.
Also, the full path is used for 'converter_tools' for the moment while
'vasp_converter' is not part of 'dft_tools'.
This commit is contained in:
Oleg E. Peil 2015-09-21 12:10:07 +02:00 committed by Michel Ferrero
parent 2346b43950
commit fada2af703
1 changed files with 10 additions and 8 deletions
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18
python/converters/vasp/python/vasp_converter.py
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@ -23,9 +23,12 @@
from types import * from types import *
import numpy import numpy
from pytriqs.archive import * from pytriqs.archive import *
from converter_tools import * from pytriqs.applications.dft.converters.converter_tools import *
import os.path import os.path
import simplejson as json try:
import simplejson as json
except ImportError:
import json
#from plotools import ProjectorGroup, ProjectorShell #from plotools import ProjectorGroup, ProjectorShell
class VaspConverter(ConverterTools): class VaspConverter(ConverterTools):
@ -55,7 +58,6 @@ class VaspConverter(ConverterTools):
self.bands_subgrp = bands_subgrp self.bands_subgrp = bands_subgrp
self.misc_subgrp = misc_subgrp self.misc_subgrp = misc_subgrp
self.transp_subgrp = transp_subgrp self.transp_subgrp = transp_subgrp
self.fortran_to_replace = {'D':'E'}
# Checks if h5 file is there and repacks it if wanted: # Checks if h5 file is there and repacks it if wanted:
if (os.path.exists(self.hdf_file) and repacking): if (os.path.exists(self.hdf_file) and repacking):
@ -95,7 +97,7 @@ class VaspConverter(ConverterTools):
Reads the input files, and stores the data in the HDFfile Reads the input files, and stores the data in the HDFfile
""" """
energy_unit = 1.0 # VASP interface always uses eV energy_unit = 1.0 # VASP interface always uses eV
k_dep_projection = 1 k_dep_projection = 1
# Symmetries are switched off for the moment # Symmetries are switched off for the moment
# TODO: implement symmetries # TODO: implement symmetries
symm_op = 0 # Use symmetry groups for the k-sum symm_op = 0 # Use symmetry groups for the k-sum
@ -503,7 +505,7 @@ class VaspConverter(ConverterTools):
proj_mat[ik,isp,icrsh,i,j] += 1j * R.next() proj_mat[ik,isp,icrsh,i,j] += 1j * R.next()
hopping = numpy.zeros([n_k,self.n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_) hopping = numpy.zeros([n_k,self.n_spin_blocs,max(n_orbitals),max(n_orbitals)],numpy.complex_)
# Grab the H # Grab the H
# we use now the convention of a DIAGONAL Hamiltonian!!!! # we use now the convention of a DIAGONAL Hamiltonian!!!!
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
@ -540,7 +542,7 @@ class VaspConverter(ConverterTools):
# Save it to the HDF: # Save it to the HDF:
ar = HDFArchive(self.hdf_file,'a') ar = HDFArchive(self.hdf_file,'a')
if not (self.bands_subgrp in ar): ar.create_group(self.bands_subgrp) if not (self.bands_subgrp in ar): ar.create_group(self.bands_subgrp)
# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten! # The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!
things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_all'] things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_all']
for it in things_to_save: ar[self.bands_subgrp][it] = locals()[it] for it in things_to_save: ar[self.bands_subgrp][it] = locals()[it]
@ -562,7 +564,7 @@ class VaspConverter(ConverterTools):
# band_window: Contains the index of the lowest and highest band within the # band_window: Contains the index of the lowest and highest band within the
# projected subspace (used by dmftproj) for each k-point. # projected subspace (used by dmftproj) for each k-point.
if (SP == 0 or SO == 1): if (SP == 0 or SO == 1):
files = [self.bandwin_file] files = [self.bandwin_file]
elif SP == 1: elif SP == 1:
files = [self.bandwin_file+'up', self.bandwin_file+'dn'] files = [self.bandwin_file+'up', self.bandwin_file+'dn']
@ -666,7 +668,7 @@ class VaspConverter(ConverterTools):
# velocities_k: velocity (momentum) matrix elements between all bands in band_window_optics # velocities_k: velocity (momentum) matrix elements between all bands in band_window_optics
# and each k-point. # and each k-point.
if (SP == 0 or SO == 1): if (SP == 0 or SO == 1):
files = [self.pmat_file] files = [self.pmat_file]
elif SP == 1: elif SP == 1:
files = [self.pmat_file+'up', self.pmat_file+'dn'] files = [self.pmat_file+'up', self.pmat_file+'dn']