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Code Issues Releases Wiki Activity

Allow for hdf filename that differs from dft data basename

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Priyanka Seth 2014-11-19 16:38:52 +01:00
parent 88f4105e5b
commit 84bd1ed655
3 changed files with 15 additions and 17 deletions
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16
python/converters/hk_converter.py
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@ -32,14 +32,14 @@ class HkConverter(ConverterTools):
Conversion from general H(k) file to an hdf5 file that can be used as input for the SumKDFT class. Conversion from general H(k) file to an hdf5 file that can be used as input for the SumKDFT class.
""" """
def __init__(self, hk_file, hdf_file, dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input', repacking = False): def __init__(self, hk_filename, hdf_filename, dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input', repacking = False):
""" """
Init of the class. Init of the class.
""" """
assert type(hk_file)==StringType,"hk_file must be a filename" assert type(hk_filename)==StringType,"HkConverter: hk_filename must be a filename."
self.hdf_file = hdf_file self.hdf_file = hdf_filename
self.dft_file = hk_file self.dft_file = hk_filename
self.dft_subgrp = dft_subgrp self.dft_subgrp = dft_subgrp
self.symmcorr_subgrp = symmcorr_subgrp self.symmcorr_subgrp = symmcorr_subgrp
self.fortran_to_replace = {'D':'E', '(':' ', ')':' ', ',':' '} self.fortran_to_replace = {'D':'E', '(':' ', ')':' ', ',':' '}
@ -152,8 +152,8 @@ class HkConverter(ConverterTools):
for isp in range(n_spin_blocs): for isp in range(n_spin_blocs):
for ik in xrange(n_k) : for ik in xrange(n_k) :
no = n_orbitals[ik,isp] no = n_orbitals[ik,isp]
# IF TRUE, FIRST READ ALL REAL COMPONENTS OF ONE kPOINT, OTHERWISE TUPLE OF real,im
if (first_real_part_matrix): if (first_real_part_matrix): # first read all real components for given k, then read imaginary parts
for i in xrange(no): for i in xrange(no):
if (only_upper_triangle): if (only_upper_triangle):
@ -172,7 +172,7 @@ class HkConverter(ConverterTools):
hopping[ik,isp,i,j] += R.next() * 1j hopping[ik,isp,i,j] += R.next() * 1j
if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate() if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
else: else: # read (real,im) tuple
for i in xrange(no): for i in xrange(no):
if (only_upper_triangle): if (only_upper_triangle):
@ -200,4 +200,4 @@ class HkConverter(ConverterTools):
'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping', 'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping',
'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr'] 'n_inequiv_shells', 'corr_to_inequiv', 'inequiv_to_corr']
for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it] for it in things_to_save: ar[self.dft_subgrp][it] = locals()[it]
del ar del ar

14
python/converters/wien2k_converter.py
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@ -31,15 +31,17 @@ class Wien2kConverter(ConverterTools):
Conversion from Wien2k output to an hdf5 file that can be used as input for the SumkDFT class. Conversion from Wien2k output to an hdf5 file that can be used as input for the SumkDFT class.
""" """
def __init__(self, filename, dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input', def __init__(self, filename, hdf_filename = None,
parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input', dft_subgrp = 'dft_input', symmcorr_subgrp = 'dft_symmcorr_input',
bands_subgrp = 'dft_bands_input', repacking = False): parproj_subgrp='dft_parproj_input', symmpar_subgrp='dft_symmpar_input',
bands_subgrp = 'dft_bands_input', repacking = False):
""" """
Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on. Init of the class. Variable filename gives the root of all filenames, e.g. case.ctqmcout, case.h5, and so on.
""" """
assert type(filename)==StringType, "Please provide the DFT files' base name as a string." assert type(filename)==StringType, "Please provide the DFT files' base name as a string."
self.hdf_file = filename+'.h5' if hdf_filename is None: hdf_filename = filename
self.hdf_file = hdf_filename+'.h5'
self.dft_file = filename+'.ctqmcout' self.dft_file = filename+'.ctqmcout'
self.symmcorr_file = filename+'.symqmc' self.symmcorr_file = filename+'.symqmc'
self.parproj_file = filename+'.parproj' self.parproj_file = filename+'.parproj'
@ -57,7 +59,6 @@ class Wien2kConverter(ConverterTools):
if (os.path.exists(self.hdf_file) and repacking): if (os.path.exists(self.hdf_file) and repacking):
ConverterTools.__repack(self) ConverterTools.__repack(self)
def convert_dmft_input(self): def convert_dmft_input(self):
""" """
@ -332,9 +333,7 @@ class Wien2kConverter(ConverterTools):
# Initialise P, here a double list of matrices: # Initialise P, here a double list of matrices:
proj_mat_pc = numpy.zeros([n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max(numpy.array(self.shells)[:,3]),max(n_orbitals)],numpy.complex_) proj_mat_pc = numpy.zeros([n_k,self.n_spin_blocs,self.n_shells,max(n_parproj),max(numpy.array(self.shells)[:,3]),max(n_orbitals)],numpy.complex_)
for ish in range(self.n_shells): for ish in range(self.n_shells):
for ik in xrange(n_k): for ik in xrange(n_k):
for ir in range(n_parproj[ish]): for ir in range(n_parproj[ish]):
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
@ -360,7 +359,6 @@ class Wien2kConverter(ConverterTools):
things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc'] things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
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]
del ar del ar
def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP): def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):

2
test/hk_convert.py
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@ -24,6 +24,6 @@
from pytriqs.applications.dft.converters import * from pytriqs.applications.dft.converters import *
from pytriqs.archive import * from pytriqs.archive import *
Converter = HkConverter(hk_file='hk_convert_hamiltonian.hk',hdf_file='hk_convert.output.h5') Converter = HkConverter(hk_filename='hk_convert_hamiltonian.hk',hdf_filename='hk_convert.output.h5')
Converter.convert_dmft_input() Converter.convert_dmft_input()