mirror of
https://github.com/triqs/dft_tools
synced 2024-11-07 06:33:48 +01:00
128 lines
4.4 KiB
Python
128 lines
4.4 KiB
Python
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##########################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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#
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# Copyright (C) 2011 by M. Aichhorn
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#
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# TRIQS is free software: you can redistribute it and/or modify it under the
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# terms of the GNU General Public License as published by the Free Software
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# Foundation, either version 3 of the License, or (at your option) any later
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# version.
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#
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# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY
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# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
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# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more
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# details.
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#
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# You should have received a copy of the GNU General Public License along with
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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##########################################################################
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from pytriqs.cmake_info import hdf5_command_path
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import pytriqs.utility.mpi as mpi
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class ConverterTools:
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def __init__(self):
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pass
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def read_fortran_file(self, filename, to_replace):
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"""
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Returns a generator that yields all numbers in the Fortran file as float, with possible replacements.
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Parameters
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----------
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filename : string
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Name of Fortran-produced file.
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to_replace : dict of str:str
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Dictionary defining old_char:new_char.
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Yields
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------
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string
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The next number in file.
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"""
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import os.path
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import string
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if not(os.path.exists(filename)):
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raise IOError, "File %s does not exist." % filename
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for line in open(filename, 'r'):
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for old, new in to_replace.iteritems():
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line = line.replace(old, new)
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for x in line.split():
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yield string.atof(x)
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def repack(self):
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"""
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Calls the h5repack routine in order to reduce the file size of the hdf5 archive.
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Note
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----
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Should only be used before the first invokation of HDFArchive in the program,
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otherwise the hdf5 linking will be broken.
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"""
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import subprocess
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if not (mpi.is_master_node()):
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return
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mpi.report("Repacking the file %s" % self.hdf_file)
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retcode = subprocess.call(
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[hdf5_command_path + "/h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"])
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if retcode != 0:
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mpi.report("h5repack failed!")
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else:
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subprocess.call(["mv", "-f", "temphgfrt.h5", "%s" % self.hdf_file])
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def det_shell_equivalence(self, corr_shells):
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"""
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Determine the equivalence of correlated shells.
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Parameters
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----------
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corr_shells : list of dicts
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See documentation of necessary hdf5 elements.
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Returns
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-------
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n_inequiv_shells : integer
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Number of inequivalent shells.
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corr_to_inequiv : list
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Mapping between correlated shell index and inequivalent shell index.
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corr_to_inequiv(i_corr_shells) = i_inequiv_shells
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inequiv_to_corr : list
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Mapping between inequivalent shell index and correlated shell index.
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inequiv_to_corr(i_inequiv_shells) = i_corr_shells
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Note
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----
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This is needed to set the self energies of all equivalent shells and to extract G_loc.
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"""
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corr_to_inequiv = [0 for i in range(len(corr_shells))]
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inequiv_to_corr = [0]
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n_inequiv_shells = 1
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if len(corr_shells) > 1:
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inequiv_sort = [corr_shells[0]['sort']]
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inequiv_l = [corr_shells[0]['l']]
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for i in range(len(corr_shells) - 1):
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is_equiv = False
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for j in range(n_inequiv_shells):
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if (inequiv_sort[j] == corr_shells[i + 1]['sort']) and (inequiv_l[j] == corr_shells[i + 1]['l']):
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is_equiv = True
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corr_to_inequiv[i + 1] = j
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if is_equiv == False:
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corr_to_inequiv[i + 1] = n_inequiv_shells
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n_inequiv_shells += 1
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inequiv_sort.append(corr_shells[i + 1]['sort'])
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inequiv_l.append(corr_shells[i + 1]['l'])
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inequiv_to_corr.append(i + 1)
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return n_inequiv_shells, corr_to_inequiv, inequiv_to_corr
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