mirror of
https://github.com/triqs/dft_tools
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177 lines
7.6 KiB
Python
177 lines
7.6 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, L. Pourovskii, V. Vildosola
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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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import copy,numpy
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import string
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from types import *
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from pytriqs.gf.local import *
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from pytriqs.archive import *
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import pytriqs.utility.mpi as mpi
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class Symmetry:
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"""This class provides the routines for applying symmetry operations for the k sums.
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It contains the permutations of the atoms in the unti cell, and the corresponding
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rotational matrices for each symmetry operation."""
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def __init__(self, hdf_file, subgroup = None):
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"""Initialises the class.
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Reads the permutations and rotation matrizes from the file, and constructs the mapping for
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the given orbitals. For each orbit a matrix is read!!!
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SO: Flag for SO coupled calculations.
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SP: Spin polarisation yes/no
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"""
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assert type(hdf_file)==StringType,"hdf_file must be a filename"; self.hdf_file = hdf_file
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thingstoread = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
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for it in thingstoread: exec "self.%s = 0"%it
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if (mpi.is_master_node()):
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#Read the stuff on master:
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ar = HDFArchive(hdf_file,'a')
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if (subgroup is None):
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ar2 = ar
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else:
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ar2 = ar[subgroup]
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for it in thingstoread: exec "self.%s = ar2['%s']"%(it,it)
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del ar2
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del ar
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#broadcasting
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for it in thingstoread: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
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# now define the mapping of orbitals:
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# self.map[iorb]=jorb gives the permutation of the orbitals as given in the list, when the
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# permutation of the atoms is done:
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self.n_orbits = len(self.orbits)
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self.map = [ [0 for iorb in range(self.n_orbits)] for in_s in range(self.n_s) ]
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for in_s in range(self.n_s):
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for iorb in range(self.n_orbits):
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srch = copy.deepcopy(self.orbits[iorb])
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srch[0] = self.perm[in_s][self.orbits[iorb][0]-1]
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self.map[in_s][iorb] = self.orbits.index(srch)
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def symmetrize(self,obj):
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assert isinstance(obj,list),"obj has to be a list of objects!"
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assert len(obj)==self.n_orbits,"obj has to be a list of the same length as defined in the init"
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if (isinstance(obj[0],BlockGf)):
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symm_obj = [ obj[i].copy() for i in range(len(obj)) ] # here the result is stored, it is a BlockGf!
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for iorb in range(self.n_orbits): symm_obj[iorb].zero() # set to zero
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else:
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# if not a BlockGf, we assume it is a matrix (density matrix), has to be complex since self.mat is complex!
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#symm_obj = [ numpy.zeros([self.orbits[iorb][3],self.orbits[iorb][3]],numpy.complex_) for iorb in range(self.n_orbits) ]
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symm_obj = [ copy.deepcopy(obj[i]) for i in range(len(obj)) ]
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for iorb in range(self.n_orbits):
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if (type(symm_obj[iorb])==DictType):
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for ii in symm_obj[iorb]: symm_obj[iorb][ii] *= 0.0
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else:
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symm_obj[iorb] *= 0.0
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for in_s in range(self.n_s):
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for iorb in range(self.n_orbits):
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l = self.orbits[iorb][2] # s, p, d, or f
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dim = self.orbits[iorb][3]
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jorb = self.map[in_s][iorb]
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if (isinstance(obj[0],BlockGf)):
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#if l==0:
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# symm_obj[jorb] += obj[iorb]
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#else:
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tmp = obj[iorb].copy()
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if (self.time_inv[in_s]): tmp <<= tmp.transpose()
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for sig,gf in tmp: tmp[sig].from_L_G_R(self.mat[in_s][iorb],tmp[sig],self.mat[in_s][iorb].conjugate().transpose())
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tmp *= 1.0/self.n_s
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symm_obj[jorb] += tmp
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else:
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if (type(obj[iorb])==DictType):
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for ii in obj[iorb]:
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#if (l==0):
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# symm_obj[jorb][ii] += obj[iorb][ii]/self.n_s
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#else:
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if (self.time_inv[in_s]==0):
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symm_obj[jorb][ii] += numpy.dot(numpy.dot(self.mat[in_s][iorb],obj[iorb][ii]),
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self.mat[in_s][iorb].conjugate().transpose()) / self.n_s
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else:
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symm_obj[jorb][ii] += numpy.dot(numpy.dot(self.mat[in_s][iorb],obj[iorb][ii].conjugate()),
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self.mat[in_s][iorb].conjugate().transpose()) / self.n_s
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else:
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#if (l==0):
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# symm_obj[jorb] += obj[iorb]/self.n_s
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#else:
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if (self.time_inv[in_s]==0):
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symm_obj[jorb] += numpy.dot(numpy.dot(self.mat[in_s][iorb],obj[iorb]),self.mat[in_s][iorb].conjugate().transpose()) / self.n_s
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else:
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symm_obj[jorb] += numpy.dot(numpy.dot(self.mat[in_s][iorb],obj[iorb].conjugate()),
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self.mat[in_s][iorb].conjugate().transpose()) / self.n_s
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# This does not what it is supposed to do, check how this should work:
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# if ((self.SO==0) and (self.SP==0)):
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# # add time inv:
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#mpi.report("Add time inversion")
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# for iorb in range(self.n_orbits):
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# if (isinstance(symm_obj[0],BlockGf)):
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# tmp = symm_obj[iorb].copy()
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# tmp <<= tmp.transpose()
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# for sig,gf in tmp: tmp[sig].from_L_G_R(self.mat_tinv[iorb],tmp[sig],self.mat_tinv[iorb].transpose().conjugate())
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# symm_obj[iorb] += tmp
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# symm_obj[iorb] /= 2.0
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#
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# else:
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# if (type(symm_obj[iorb])==DictType):
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# for ii in symm_obj[iorb]:
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# symm_obj[iorb][ii] += numpy.dot(numpy.dot(self.mat_tinv[iorb],symm_obj[iorb][ii].conjugate()),
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# self.mat_tinv[iorb].transpose().conjugate())
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# symm_obj[iorb][ii] /= 2.0
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# else:
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# symm_obj[iorb] += numpy.dot(numpy.dot(self.mat_tinv[iorb],symm_obj[iorb].conjugate()),
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# self.mat_tinv[iorb].transpose().conjugate())
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# symm_obj[iorb] /= 2.0
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return symm_obj
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