#!/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]
######################################################
# for the invec created out of our unique list from
# the irreducible brillouin zone, we transform it to
# arbitrary kp,kq,kr
######################################################