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dft_tools/python/converters/converter_tools.py

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################################################################################
#
# 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/>.
#
################################################################################
from pytriqs.cmake_info import hdf5_command_path
import pytriqs.utility.mpi as mpi
class ConverterTools:
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.
Yields
------
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.iteritems(): line = line.replace(old,new)
for x in line.split(): yield string.atof(x)
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([hdf5_command_path+"/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])
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