Source code for triqs_dft_tools.converters.converter_tools
##########################################################################
#
# TRIQS: a Toolbox for Research in Interacting Quantum Systems
#
# Copyright (C) 2011 by M. Aichhorn
#
# TRIQS is free software: you can redistribute it and/or modify it under the
# terms of the GNU General Public License as published by the Free Software
# Foundation, either version 3 of the License, or (at your option) any later
# version.
#
# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
# details.
#
# You should have received a copy of the GNU General Public License along with
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
##########################################################################
"""
Converter helper module
"""
import triqs.utility.mpi as mpi
[docs]
class ConverterTools:
[docs]
def read_fortran_file(self, filename, to_replace):
"""
Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
Parameters
----------
filename : string
Name of Fortran-produced file.
to_replace : dict of str:str
Dictionary defining old_char:new_char.
Returns
-------
string
The next number in file.
"""
import os.path
import string
if not(os.path.exists(filename)):
raise IOError("File %s does not exist." % filename)
for line in open(filename, 'r'):
for old, new in to_replace.items():
line = line.replace(old, new)
for x in line.split():
yield float(x)
[docs]
def repack(self):
"""
Calls the h5repack routine in order to reduce the file size of the hdf5 archive.
Note
----
Should only be used before the first invokation of HDFArchive in the program,
otherwise the hdf5 linking will be broken.
"""
import subprocess
if not (mpi.is_master_node()):
return
mpi.report("Repacking the file %s" % self.hdf_file)
retcode = subprocess.call(
["h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"])
if retcode != 0:
mpi.report("h5repack failed!")
else:
subprocess.call(["mv", "-f", "temphgfrt.h5", "%s" % self.hdf_file])
[docs]
def det_shell_equivalence(self, corr_shells):
"""
Determine the equivalence of correlated shells.
Parameters
----------
corr_shells : list of dicts
See documentation of necessary hdf5 elements.
Returns
-------
n_inequiv_shells : integer
Number of inequivalent shells.
corr_to_inequiv : list
Mapping between correlated shell index and inequivalent shell index.
corr_to_inequiv(i_corr_shells) = i_inequiv_shells
inequiv_to_corr : list
Mapping between inequivalent shell index and correlated shell index.
inequiv_to_corr(i_inequiv_shells) = i_corr_shells
Note
----
This is needed to set the self energies of all equivalent shells and to extract G_loc.
"""
corr_to_inequiv = [0 for i in range(len(corr_shells))]
inequiv_to_corr = [0]
n_inequiv_shells = 1
if len(corr_shells) > 1:
inequiv_sort = [corr_shells[0]['sort']]
inequiv_l = [corr_shells[0]['l']]
for i in range(len(corr_shells) - 1):
is_equiv = False
for j in range(n_inequiv_shells):
if (inequiv_sort[j] == corr_shells[i + 1]['sort']) and (inequiv_l[j] == corr_shells[i + 1]['l']):
is_equiv = True
corr_to_inequiv[i + 1] = j
if is_equiv == False:
corr_to_inequiv[i + 1] = n_inequiv_shells
n_inequiv_shells += 1
inequiv_sort.append(corr_shells[i + 1]['sort'])
inequiv_l.append(corr_shells[i + 1]['l'])
inequiv_to_corr.append(i + 1)
return n_inequiv_shells, corr_to_inequiv, inequiv_to_corr