mirror of
https://github.com/triqs/dft_tools
synced 2024-11-13 17:43:48 +01:00
518cbccd8c
* changed shellmap and invshellmap to corr_to_inequiv and inequiv_to_corr * update_archive now calculates and stores these quantities for old archives
78 lines
3.1 KiB
Python
78 lines
3.1 KiB
Python
|
|
################################################################################
|
|
#
|
|
# 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/>.
|
|
#
|
|
################################################################################
|
|
|
|
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(["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,lst):
|
|
"""
|
|
The number of inequivalent shells is determined from lst, and a mapping is given as
|
|
corr_to_inequiv(i_corr_shells) = i_inequiv_corr_shells
|
|
inequiv_to_corr(i_inequiv_corr_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(lst))]
|
|
inequiv_to_corr = [0]
|
|
n_inequiv_shells = 1
|
|
tmp = [ lst[0][1:3] ]
|
|
if (len(lst)>1):
|
|
for i in range(len(lst)-1):
|
|
fnd = False
|
|
for j in range(n_inequiv_shells):
|
|
if (tmp[j]==lst[i+1][1:3]):
|
|
fnd = True
|
|
corr_to_inequiv[i+1] = j
|
|
if (fnd==False):
|
|
corr_to_inequiv[i+1] = n_inequiv_shells
|
|
n_inequiv_shells += 1
|
|
tmp.append( lst[i+1][1:3] )
|
|
inequiv_to_corr.append(i+1)
|
|
|
|
return [n_inequiv_shells, corr_to_inequiv, inequiv_to_corr]
|