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Some changes wien2k_converter

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convert_bands_input and convert_parproj_input can now be called
    without calling convert_dft_input directly before.
This commit is contained in:
Manuel Zingl 2015-07-07 15:08:53 +02:00
parent b24a836372
commit 60c6466ace
2 changed files with 27 additions and 5 deletions
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28
python/converters/wien2k_converter.py
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@ -256,6 +256,16 @@ class Wien2kConverter(ConverterTools):
""" """
if not (mpi.is_master_node()): return if not (mpi.is_master_node()): return
# get needed data from hdf file
ar = HDFArchive(self.hdf_file,'a')
things_to_read = ['SP','SO','n_shells','n_k','n_orbitals','shells']
for it in things_to_read:
if not hasattr(self,it): setattr(self,it,ar[self.dft_subgrp][it])
self.n_spin_blocs = self.SP + 1 - self.SO
del ar
mpi.report("Reading input from %s..."%self.parproj_file) mpi.report("Reading input from %s..."%self.parproj_file)
dens_mat_below = [ [numpy.zeros([self.shells[ish]['dim'],self.shells[ish]['dim']],numpy.complex_) for ish in range(self.n_shells)] dens_mat_below = [ [numpy.zeros([self.shells[ish]['dim'],self.shells[ish]['dim']],numpy.complex_) for ish in range(self.n_shells)]
@ -332,10 +342,19 @@ class Wien2kConverter(ConverterTools):
""" """
if not (mpi.is_master_node()): return if not (mpi.is_master_node()): return
mpi.report("Reading input from %s..."%self.band_file)
R = ConverterTools.read_fortran_file(self,self.band_file,self.fortran_to_replace)
try: try:
# get needed data from hdf file
ar = HDFArchive(self.hdf_file,'a')
things_to_read = ['SP','SO','n_corr_shells','n_shells','corr_shells','shells','energy_unit']
for it in things_to_read:
if not hasattr(self,it): setattr(self,it,ar[self.dft_subgrp][it])
self.n_spin_blocs = self.SP + 1 - self.SO
del ar
mpi.report("Reading input from %s..."%self.band_file)
R = ConverterTools.read_fortran_file(self,self.band_file,self.fortran_to_replace)
n_k = int(R.next()) n_k = int(R.next())
# read the list of n_orbitals for all k points # read the list of n_orbitals for all k points
@ -392,10 +411,13 @@ class Wien2kConverter(ConverterTools):
for j in range(n_orbitals[ik,isp]): for j in range(n_orbitals[ik,isp]):
proj_mat_all[ik,isp,ish,ir,i,j] += 1j * R.next() proj_mat_all[ik,isp,ish,ir,i,j] += 1j * R.next()
R.close()
except KeyError:
raise "convert_bands_input : Needed data not found in hdf file. Consider calling convert_dft_input first!"
except StopIteration : # a more explicit error if the file is corrupted. except StopIteration : # a more explicit error if the file is corrupted.
raise "Wien2k_converter : reading file band_file failed!" raise "Wien2k_converter : reading file band_file failed!"
R.close()
# Reading done! # Reading done!
# Save it to the HDF: # Save it to the HDF:

4
python/sumk_dft_tools.py
View File

@ -711,8 +711,8 @@ class SumkDFTTools(SumkDFT):
if(iw + iOm_mesh[iq] >= n_om or self.omega[iw] < -self.Om_mesh[iq] + energy_window[0] or self.omega[iw] > self.Om_mesh[iq] + energy_window[1]): continue if(iw + iOm_mesh[iq] >= n_om or self.omega[iw] < -self.Om_mesh[iq] + energy_window[0] or self.omega[iw] > self.Om_mesh[iq] + energy_window[1]): continue
self.Gamma_w[direction][iq, iw] += (numpy.dot(numpy.dot(numpy.dot(vel_R[v_i, v_i, dir_to_int[direction[0]]], self.Gamma_w[direction][iq, iw] += (numpy.dot(numpy.dot(numpy.dot(vel_R[v_i, v_i, dir_to_int[direction[0]]],
A_kw[isp][A_i, A_i, iw]), vel_R[v_i, v_i, dir_to_int[direction[1]]]), A_kw[isp][A_i, A_i, iw + iOm_mesh[iq]]), vel_R[v_i, v_i, dir_to_int[direction[1]]]),
A_kw[isp][A_i, A_i, iw + iOm_mesh[iq]]).trace().real * self.bz_weights[ik]) A_kw[isp][A_i, A_i, iw ]).trace().real * self.bz_weights[ik])
for direction in self.directions: for direction in self.directions:
self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y : x + y) self.Gamma_w[direction] = (mpi.all_reduce(mpi.world, self.Gamma_w[direction], lambda x, y : x + y)