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.
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# 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 __init__(self): pass
[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