dft_tools/python/converters/converter_tools.py

################################################################################
#
# 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, one by one"""
        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.
           Should only be used BEFORE the first invokation of HDFArchive in the program, otherwise
           the hdf5 linking is 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):
        """
        The number of inequivalent shells is determined from corr_shells, and a mapping is given as
        corr_to_inequiv(i_corr_shells) = i_inequiv_shells
        inequiv_to_corr(i_inequiv_shells) = i_corr_shells
        in order to put the self energies to all equivalent shells, and for extracting Gloc
        """

        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