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Added preliminary implementation of misc and symmetry input

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At the moment, symmetries are not supported by the interface.
Instead, some dummy parameters are generated and the symmetry is turned off.
'misc_input' is only partially implemented because it contains
some data which is not required for the correct functioning of DftTools.
This commit is contained in:
Oleg E. Peil 2015-09-21 11:37:40 +02:00 committed by Michel Ferrero
parent 57b0d5735a
commit 53de9b3962
1 changed files with 59 additions and 52 deletions
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109
python/converters/vasp/python/vasp_converter.py
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@ -96,7 +96,9 @@ class VaspConverter(ConverterTools):
""" """
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
symm_op = 1 # Use symmetry groups for the k-sum # Symmetries are switched off for the moment
# TODO: implement symmetries
symm_op = 0 # Use symmetry groups for the k-sum
# Read and write only on the master node # Read and write only on the master node
if not (mpi.is_master_node()): return if not (mpi.is_master_node()): return
@ -381,9 +383,10 @@ class VaspConverter(ConverterTools):
del ar del ar
# Symmetries are used, so now convert symmetry information for *correlated* orbitals: # Symmetries are used, so now convert symmetry information for *correlated* orbitals:
self.convert_symmetry_input(orbits=self.corr_shells,symm_file=self.symmcorr_file,symm_subgrp=self.symmcorr_subgrp,SO=self.SO,SP=self.SP) self.convert_symmetry_input(ctrl_head, orbits=self.corr_shells, symm_subgrp=self.symmcorr_subgrp)
self.convert_misc_input(bandwin_file=self.bandwin_file,struct_file=self.struct_file,outputs_file=self.outputs_file, # TODO: Implement misc_input
misc_subgrp=self.misc_subgrp,SO=self.SO,SP=self.SP,n_k=self.n_k) # self.convert_misc_input(bandwin_file=self.bandwin_file,struct_file=self.struct_file,outputs_file=self.outputs_file,
# misc_subgrp=self.misc_subgrp,SO=self.SO,SP=self.SP,n_k=self.n_k)
def convert_parproj_input(self): def convert_parproj_input(self):
@ -706,60 +709,64 @@ class VaspConverter(ConverterTools):
for it in things_to_save: ar[self.transp_subgrp][it] = locals()[it] for it in things_to_save: ar[self.transp_subgrp][it] = locals()[it]
del ar del ar
def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP): def convert_symmetry_input(self, ctrl_head, orbits, symm_subgrp):
""" """
Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc. Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc.
""" """
if not (mpi.is_master_node()): return # In VASP interface the symmetries are read directly from *.ctrl file
mpi.report("Reading input from %s..."%symm_file) # For the moment the symmetry parameters are just stubs
n_symm = 0
n_atoms = 0
perm = []
n_orbits = len(orbits) n_orbits = len(orbits)
SP = ctrl_head['ns']
R = ConverterTools.read_fortran_file(self,symm_file,self.fortran_to_replace) SO = ctrl_head['nc_flag']
time_inv = []
try:
n_symm = int(R.next()) # Number of symmetry operations
n_atoms = int(R.next()) # number of atoms involved
perm = [ [int(R.next()) for i in range(n_atoms)] for j in range(n_symm) ] # list of permutations of the atoms
if SP:
time_inv = [ int(R.next()) for j in range(n_symm) ] # time inversion for SO coupling
else:
time_inv = [ 0 for j in range(n_symm) ]
# Now read matrices:
mat = [] mat = []
for i_symm in range(n_symm): mat_tinv = []
# if not (mpi.is_master_node()): return
# mpi.report("Reading input from %s..."%symm_file)
#
# n_orbits = len(orbits)
#
# R = ConverterTools.read_fortran_file(self,symm_file,self.fortran_to_replace)
#
# try:
# n_symm = int(R.next()) # Number of symmetry operations
# n_atoms = int(R.next()) # number of atoms involved
# perm = [ [int(R.next()) for i in range(n_atoms)] for j in range(n_symm) ] # list of permutations of the atoms
# if SP:
# time_inv = [ int(R.next()) for j in range(n_symm) ] # time inversion for SO coupling
# else:
# time_inv = [ 0 for j in range(n_symm) ]
#
# # Now read matrices:
# mat = []
# for i_symm in range(n_symm):
#
# mat.append( [ numpy.zeros([orbits[orb]['dim'], orbits[orb]['dim']],numpy.complex_) for orb in range(n_orbits) ] )
# for orb in range(n_orbits):
# for i in range(orbits[orb]['dim']):
# for j in range(orbits[orb]['dim']):
# mat[i_symm][orb][i,j] = R.next() # real part
# for i in range(orbits[orb]['dim']):
# for j in range(orbits[orb]['dim']):
# mat[i_symm][orb][i,j] += 1j * R.next() # imaginary part
#
# mat_tinv = [numpy.identity(orbits[orb]['dim'],numpy.complex_)
# for orb in range(n_orbits)]
#
# if ((SO==0) and (SP==0)):
# # here we need an additional time inversion operation, so read it:
# for orb in range(n_orbits):
# for i in range(orbits[orb]['dim']):
# for j in range(orbits[orb]['dim']):
# mat_tinv[orb][i,j] = R.next() # real part
# for i in range(orbits[orb]['dim']):
# for j in range(orbits[orb]['dim']):
# mat_tinv[orb][i,j] += 1j * R.next() # imaginary part
mat.append( [ numpy.zeros([orbits[orb]['dim'], orbits[orb]['dim']],numpy.complex_) for orb in range(n_orbits) ] )
for orb in range(n_orbits):
for i in range(orbits[orb]['dim']):
for j in range(orbits[orb]['dim']):
mat[i_symm][orb][i,j] = R.next() # real part
for i in range(orbits[orb]['dim']):
for j in range(orbits[orb]['dim']):
mat[i_symm][orb][i,j] += 1j * R.next() # imaginary part
mat_tinv = [numpy.identity(orbits[orb]['dim'],numpy.complex_)
for orb in range(n_orbits)]
if ((SO==0) and (SP==0)):
# here we need an additional time inversion operation, so read it:
for orb in range(n_orbits):
for i in range(orbits[orb]['dim']):
for j in range(orbits[orb]['dim']):
mat_tinv[orb][i,j] = R.next() # real part
for i in range(orbits[orb]['dim']):
for j in range(orbits[orb]['dim']):
mat_tinv[orb][i,j] += 1j * R.next() # imaginary part
except StopIteration : # a more explicit error if the file is corrupted.
raise "Wien2k_converter : reading file symm_file failed!"
R.close()
# Reading done!
# Save it to the HDF: # Save it to the HDF:
ar=HDFArchive(self.hdf_file,'a') ar=HDFArchive(self.hdf_file,'a')