mirror of
https://github.com/triqs/dft_tools
synced 2024-11-13 09:33:53 +01:00
79 lines
3.0 KiB
Python
79 lines
3.0 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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class ConverterTools:
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def read_fortran_file(self,filename,to_replace):
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""" Returns a generator that yields all numbers in the Fortran file as float, one by one"""
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import os.path
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import string
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if not(os.path.exists(filename)) : 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(): line = line.replace(old,new)
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for x in line.split(): yield string.atof(x)
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def __repack(self):
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"""Calls the h5repack routine, in order to reduce the file size of the hdf5 archive.
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Should only be used BEFORE the first invokation of HDFArchive in the program, otherwise
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the hdf5 linking is broken!!!"""
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import subprocess
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if not (mpi.is_master_node()): return
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mpi.report("Repacking the file %s"%self.hdf_file)
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retcode = subprocess.call(["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 inequiv_shells(self,lst):
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"""
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The number of inequivalent shells is calculated from lst, and a mapping is given as
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map(i_corr_shells) = i_inequiv_corr_shells
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invmap(i_inequiv_corr_shells) = i_corr_shells
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in order to put the self energies to all equivalent shells, and for extracting Gloc
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"""
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tmp = []
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self.shellmap = [0 for i in range(len(lst))]
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self.invshellmap = [0]
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self.n_inequiv_corr_shells = 1
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tmp.append( lst[0][1:3] )
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if (len(lst)>1):
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for i in range(len(lst)-1):
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fnd = False
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for j in range(self.n_inequiv_corr_shells):
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if (tmp[j]==lst[i+1][1:3]):
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fnd = True
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self.shellmap[i+1] = j
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if (fnd==False):
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self.shellmap[i+1] = self.n_inequiv_corr_shells
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self.n_inequiv_corr_shells += 1
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tmp.append( lst[i+1][1:3] )
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self.invshellmap.append(i+1)
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