mirror of https://github.com/triqs/dft_tools
121 lines
4.3 KiB
Python
121 lines
4.3 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 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)) : 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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"""
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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()): return
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mpi.report("Repacking the file %s"%self.hdf_file)
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retcode = subprocess.call([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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