Source code for pyscf.pbc.mpicc.mpi_kpoint_helper

#!/usr/bin/env python
# Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#     http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
# Authors: James D. McClain
#          Timothy Berkelbach <tim.berkelbach@gmail.com>
#

import numpy
import pyscf.pbc.ao2mo
import pyscf.lib
from pyscf.pbc.lib import kpts_helper

DEBUG = 0

[docs]class unique_pqr_list: ##################################################################################### # The following only computes the integrals not related by permutational symmetries. # Wasn't sure how to do this 'cleanly', but it's fairly straightforward ##################################################################################### def __init__(self,cell,kpts): kconserv = kpts_helper.get_kconserv(cell,kpts) nkpts = len(kpts) temp = range(0,nkpts) klist = pyscf.lib.cartesian_prod((temp,temp,temp)) completed = numpy.zeros((nkpts,nkpts,nkpts),dtype=int) self.operations = numpy.zeros((nkpts,nkpts,nkpts),dtype=int) self.equivalentList = numpy.zeros((nkpts,nkpts,nkpts,3),dtype=int) self.nUnique = 0 self.uniqueList = numpy.array([],dtype=int) ivec = 0 not_done = True while( not_done ): current_kvec = klist[ivec] # check to see if it's been done... kp = current_kvec[0] kq = current_kvec[1] kr = current_kvec[2] #print "computing ",kp,kq,kr if completed[kp,kq,kr] == 0: self.nUnique += 1 self.uniqueList = numpy.append(self.uniqueList,current_kvec) ks = kconserv[kp,kq,kr] # Now find all equivalent kvectors by permuting it all possible ways... # and then storing how its related by symmetry completed[kp,kq,kr] = 1 self.operations[kp,kq,kr] = 0 self.equivalentList[kp,kq,kr] = current_kvec.copy() completed[kr,ks,kp] = 1 self.operations[kr,ks,kp] = 1 #.transpose(2,3,0,1) self.equivalentList[kr,ks,kp] = current_kvec.copy() completed[kq,kp,ks] = 1 self.operations[kq,kp,ks] = 2 #numpy.conj(.transpose(1,0,3,2)) self.equivalentList[kq,kp,ks] = current_kvec.copy() completed[ks,kr,kq] = 1 self.operations[ks,kr,kq] = 3 #numpy.conj(.transpose(3,2,1,0)) self.equivalentList[ks,kr,kq] = current_kvec.copy() ivec += 1 if ivec == len(klist): not_done = False self.uniqueList = self.uniqueList.reshape(self.nUnique,-1) if DEBUG == 1: print("::: kpoint helper :::") print("kvector list (in)") print(" shape = ", klist.shape) print("kvector list (out)") print(" shape = ", self.uniqueList.shape) print(" unique list =") print(self.uniqueList) print("transformation =") for i in range(klist.shape[0]): pqr = klist[i] irr_pqr = self.equivalentList[pqr[0],pqr[1],pqr[2]] print("%3d %3d %3d -> %3d %3d %3d" % (pqr[0],pqr[1],pqr[2], irr_pqr[0],irr_pqr[1],irr_pqr[2]))
[docs] def get_uniqueList(self): return self.uniqueList
[docs] def get_irrVec(self,kp,kq,kr): return self.equivalentList[kp,kq,kr]
[docs] def get_transformation(self,kp,kq,kr): return self.operations[kp,kq,kr]
###################################################### # for the invec created out of our unique list from # the irreducible brillouin zone, we transform it to # arbitrary kp,kq,kr ######################################################
[docs] def transform_irr2full(self,invec,kp,kq,kr): operation = self.get_transformation(kp,kq,kr) if operation == 0: return invec if operation == 1: return invec.transpose(2,3,0,1) if operation == 2: return numpy.conj(invec.transpose(1,0,3,2)) if operation == 3: return numpy.conj(invec.transpose(3,2,1,0))