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Added input of a ctrl-file to the converter

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Implemented a basic input of a ctrl-file. First, the JSON-header is
read and parsed, then k-points and their weights are read in.
This commit is contained in:
Oleg E. Peil 2015-08-27 11:36:19 +02:00 committed by Michel Ferrero
parent 1e01003653
commit 7256907c72
1 changed files with 21 additions and 1 deletions
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22
python/converters/vasp/python/vasp_converter.py
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@ -99,7 +99,27 @@ class VaspConverter(ConverterTools):
mpi.report("Reading input from %s..."%self.dft_file) mpi.report("Reading input from %s..."%self.dft_file)
# R is a generator : each R.Next() will return the next number in the file # R is a generator : each R.Next() will return the next number in the file
R = ConverterTools.read_fortran_file(self,self.dft_file,self.fortran_to_replace) jheader, rf = self.read_header_and_data(self, self.ctrl_file)
ctrl_head = json.loads(jheader)
ng = ctrl_head['ngroups']
nk = ctrl_head['nk']
ns = ctrl_head['ns']
nc_flag = ctrl_head['nc_flag']
kpts = numpy.zeros((nk, 3))
kweights = numpy.zeros(nk)
try:
for ik in xrange(nk):
kx, ky, kz = rf.next(), rf.next(), rf.next()
kpts[ik, :] = kx, ky, kz
kweights[ik] = rf.next()
except StopIteration:
raise "VaspConverter: error reading %s"%self.ctrl_file
# Read PLO groups
for ig in xrange(ng):
try: try:
energy_unit = R.next() # read the energy convertion factor energy_unit = R.next() # read the energy convertion factor
n_k = int(R.next()) # read the number of k points n_k = int(R.next()) # read the number of k points