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dft_tools
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Move oubwin, struct and outputs info into dft_misc_input

This commit is contained in:
Priyanka Seth 2015-02-10 11:55:44 +01:00
parent 3b3353e986
commit 54de186ebb
4 changed files with 114 additions and 90 deletions
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187
python/converters/wien2k_converter.py
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@ -34,7 +34,8 @@ class Wien2kConverter(ConverterTools):
def __init__(self, filename, hdf_filename = None,
dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input',
parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input',
bands_subgrp = 'dft_bands_input', transp_subgrp = 'dft_transp_input', repacking = False):
bands_subgrp = 'dft_bands_input', misc_subgrp = 'dft_misc_input',
transp_subgrp = 'dft_transp_input', repacking = False):
"""
Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on.
"""
@ -47,17 +48,18 @@ class Wien2kConverter(ConverterTools):
self.parproj_file = filename+'.parproj'
self.symmpar_file = filename+'.sympar'
self.band_file = filename+'.outband'
self.bandwin_file = filename+'.oubwin'
self.struct_file = filename+'.struct'
self.outputs_file = filename+'.outputs'
self.pmat_file = filename+'.pmat'
self.dft_subgrp = dft_subgrp
self.symmcorr_subgrp = symmcorr_subgrp
self.parproj_subgrp = parproj_subgrp
self.symmpar_subgrp = symmpar_subgrp
self.bands_subgrp = bands_subgrp
self.misc_subgrp = misc_subgrp
self.transp_subgrp = transp_subgrp
self.fortran_to_replace = {'D':'E'}
self.pmat_file = filename+'.pmat'
self.outputs_file = filename+'.outputs'
self.struct_file = filename+'.struct'
self.oubwin_file = filename+'.oubwin'
# Checks if h5 file is there and repacks it if wanted:
if (os.path.exists(self.hdf_file) and repacking):
@ -208,6 +210,8 @@ class Wien2kConverter(ConverterTools):
# 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_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):
@ -368,6 +372,100 @@ class Wien2kConverter(ConverterTools):
del ar
def convert_misc_input(self, bandwin_file, struct_file, outputs_file, misc_subgrp, SO, SP, n_k):
"""
Reads input for the band window from bandwin_file, which is case.oubwin,
structure from struct_file, which is case.struct,
symmetries from outputs_file, which is case.outputs.
"""
if not (mpi.is_master_node()): return
# Read relevant data from .oubwin/up/dn files
#############################################
# band_window: Contains the index of the lowest and highest band within the
# projected subspace (used by dmftproj) for each k-point.
if (SP == 0 or SO == 1):
files = [self.bandwin_file]
elif SP == 1:
files = [self.bandwin_file+'up', self.bandwin_file+'dn']
else: # SO and SP can't both be 1
assert 0, "convert_transport_input: Reding oubwin error! Check SP and SO!"
band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)]
for isp, f in enumerate(files):
if not os.path.exists(f): raise IOError, "convert_misc_input: File %s does not exist" %f
print "Reading input from %s..."%f,
R = ConverterTools.read_fortran_file(self, f, self.fortran_to_replace)
assert int(R.next()) == n_k, "convert_misc_input: Number of k-points is inconsistent in oubwin file!"
assert int(R.next()) == SO, "convert_misc_input: SO is inconsistent in oubwin file!"
for ik in xrange(n_k):
R.next()
band_window[isp][ik,0] = R.next() # lowest band
band_window[isp][ik,1] = R.next() # highest band
R.next()
R.close() # Reading done!
# Read relevant data from .struct file
######################################
# lattice_type: bravais lattice type as defined by Wien2k
# lattice_constants: unit cell parameters in a. u.
# lattice_angles: unit cell angles in rad
if not (os.path.exists(self.struct_file)) : raise IOError, "convert_misc_input: File %s does not exist" %self.struct_file
print "Reading input from %s..."%self.struct_file,
with open(self.struct_file) as R:
try:
R.readline()
lattice_type = R.readline().split()[0]
R.readline()
temp = R.readline().strip().split()
lattice_constants = numpy.array([float(t) for t in temp[0:3]])
lattice_angles = numpy.array([float(t) for t in temp[3:6]]) * numpy.pi / 180.0
except IOError:
raise "convert_misc_input: reading file %s failed" %self.struct_file
# Read relevant data from .outputs file
#######################################
# rot_symmetries: matrix representation of all (space group) symmetry operations
if not (os.path.exists(self.outputs_file)) : raise IOError, "convert_misc_input: File %s does not exist" %self.outputs_file
print "Reading input from %s..."%self.outputs_file,
rot_symmetries = []
with open(self.outputs_file) as R:
try:
while 1:
temp = R.readline().strip(' ').split()
if (temp[0] =='PGBSYM:'):
n_symmetries = int(temp[-1])
break
for i in range(n_symmetries):
while 1:
if (R.readline().strip().split()[0] == 'Symmetry'): break
sym_i = numpy.zeros((3, 3), dtype = float)
for ir in range(3):
temp = R.readline().strip().split()
for ic in range(3):
sym_i[ir, ic] = float(temp[ic])
R.readline()
rot_symmetries.append(sym_i)
except IOError:
raise "convert_misc_input: reading file %s failed" %self.outputs_file
# Save it to the HDF:
ar=HDFArchive(self.hdf_file,'a')
if not (misc_subgrp in ar): ar.create_group(misc_subgrp)
things_to_save = ['band_window', 'lattice_type', 'lattice_constants', 'lattice_angles', 'n_symmetries', 'rot_symmetries']
for it in things_to_save: ar[misc_subgrp][it] = locals()[it]
del ar
def convert_transport_input(self):
"""
Reads the input files necessary for transport calculations
@ -425,88 +523,11 @@ class Wien2kConverter(ConverterTools):
band_window_optics.append(numpy.array(band_window_optics_isp))
print "DONE!"
# Read relevant data from .struct file
######################################
# lattice_type: bravais lattice type as defined by Wien2k
# lattice_constants: unit cell parameters in a. u.
# lattice_angles: unit cell angles in rad
if not (os.path.exists(self.struct_file)) : raise IOError, "convert_transport_input: File %s does not exist" %self.struct_file
print "Reading input from %s..."%self.struct_file,
with open(self.struct_file) as R:
try:
R.readline()
lattice_type = R.readline().split()[0]
R.readline()
temp = R.readline().strip().split()
lattice_constants = numpy.array([float(t) for t in temp[0:3]])
lattice_angles = numpy.array([float(t) for t in temp[3:6]]) * numpy.pi / 180.0
except IOError:
raise "convert_transport_input: reading file %s failed" %self.struct_file
print "DONE!"
# Read relevant data from .outputs file
#######################################
# rot_symmetries: matrix representation of all (space group) symmetry operations
if not (os.path.exists(self.outputs_file)) : raise IOError, "convert_transport_input: File %s does not exist" %self.outputs_file
print "Reading input from %s..."%self.outputs_file,
rot_symmetries = []
with open(self.outputs_file) as R:
try:
while 1:
temp = R.readline().strip(' ').split()
if (temp[0] =='PGBSYM:'):
n_symmetries = int(temp[-1])
break
for i in range(n_symmetries):
while 1:
if (R.readline().strip().split()[0] == 'Symmetry'): break
sym_i = numpy.zeros((3, 3), dtype = float)
for ir in range(3):
temp = R.readline().strip().split()
for ic in range(3):
sym_i[ir, ic] = float(temp[ic])
R.readline()
rot_symmetries.append(sym_i)
except IOError:
raise "convert_transport_input: reading file %s failed" %self.outputs_file
print "DONE!"
# Read relevant data from .oubwin/up/dn files
###############################################
# band_window: Contains the index of the lowest and highest band within the
# projected subspace (used by dmftproj) for each k-point.
if (SP == 0 or SO == 1):
files = [self.oubwin_file]
elif SP == 1:
files = [self.oubwin_file+'up', self.oubwin_file+'dn']
else: # SO and SP can't both be 1
assert 0, "convert_transport_input: Reding oubwin error! Check SP and SO!"
band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(SP + 1 - SO)]
for isp, f in enumerate(files):
if not os.path.exists(f): raise IOError, "convert_transport_input: File %s does not exist" %f
print "Reading input from %s..."%f,
R = ConverterTools.read_fortran_file(self, f, self.fortran_to_replace)
assert int(R.next()) == n_k, "convert_transport_input: Number of k-points is inconsistent in oubwin file!"
assert int(R.next()) == SO, "convert_transport_input: SO is inconsistent in oubwin file!"
for ik in xrange(n_k):
R.next()
band_window[isp][ik,0] = R.next()
band_window[isp][ik,1] = R.next()
R.next()
print "DONE!"
# Put data to HDF5 file
ar = HDFArchive(self.hdf_file, 'a')
if not (self.transp_subgrp in ar): ar.create_group(self.transp_subgrp)
# The subgroup containing the data. If it does not exist, it is created. If it exists, the data is overwritten!!!
things_to_save = ['band_window', 'band_window_optics', 'velocities_k', 'lattice_type', 'lattice_constants', 'lattice_angles', 'n_symmetries', 'rot_symmetries']
things_to_save = ['band_window_optics', 'velocities_k']
for it in things_to_save: ar[self.transp_subgrp][it] = locals()[it]
del ar

5
python/sumk_dft.py
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@ -34,7 +34,8 @@ class SumkDFT:
def __init__(self, hdf_file, h_field = 0.0, use_dft_blocks = False,
dft_data = 'dft_input', symmcorr_data = 'dft_symmcorr_input', parproj_data = 'dft_parproj_input',
symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input', transp_data = 'dft_transp_input'):
symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input', transp_data = 'dft_transp_input',
misc_data = 'dft_misc_input'):
"""
Initialises the class from data previously stored into an HDF5
"""
@ -49,7 +50,7 @@ class SumkDFT:
self.symmpar_data = symmpar_data
self.bands_data = bands_data
self.transp_data = transp_data
#self.G_latt_iw = None # DEBUG -- remove later
self.misc_data = misc_data
self.h_field = h_field
# Read input from HDF:

12
python/sumk_dft_tools.py
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@ -32,11 +32,12 @@ class SumkDFTTools(SumkDFT):
def __init__(self, hdf_file, h_field = 0.0, use_dft_blocks = False, dft_data = 'dft_input', symmcorr_data = 'dft_symmcorr_input',
parproj_data = 'dft_parproj_input', symmpar_data = 'dft_symmpar_input', bands_data = 'dft_bands_input',
transp_data = 'dft_transp_input'):
transp_data = 'dft_transp_input', misc_data = 'dft_misc_input'):
SumkDFT.__init__(self, hdf_file=hdf_file, h_field=h_field, use_dft_blocks=use_dft_blocks,
dft_data=dft_data, symmcorr_data=symmcorr_data, parproj_data=parproj_data,
symmpar_data=symmpar_data, bands_data=bands_data, transp_data=transp_data)
symmpar_data=symmpar_data, bands_data=bands_data, transp_data=transp_data,
misc_data=misc_data)
def check_input_dos(self, om_min, om_max, n_om, beta=10, broadening=0.01):
@ -456,9 +457,10 @@ class SumkDFTTools(SumkDFT):
"""
Reads the data for transport calculations from the HDF file
"""
thingstoread = ['band_window','band_window_optics','velocities_k','lattice_angles','lattice_constants','lattice_type','n_symmetries','rot_symmetries']
retval = self.read_input_from_hdf(subgrp=self.transp_data,things_to_read = thingstoread)
return retval
thingstoread = ['band_window_optics','velocities_k']
self.read_input_from_hdf(subgrp=self.transp_data,things_to_read = thingstoread)
thingstoread = ['band_window','lattice_angles','lattice_constants','lattice_type','n_symmetries','rot_symmetries']
self.read_input_from_hdf(subgrp=self.misc_data,things_to_read = thingstoread)
def cellvolume(self, lattice_type, lattice_constants, latticeangle):

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test/wien2k_convert.output.h5
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