#!/usr/bin/env python
# Copyright 2014-2020 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.
#
# Author: Qiming Sun <osirpt.sun@gmail.com>
# Jun Yang
#
import numpy
from pyscf import lib
from pyscf import ao2mo
#einsum = numpy.einsum
einsum = lib.einsum
#TODO: optimize memory use
def _gamma1_intermediates(cc, t1, t2, l1, l2):
t1a, t1b = t1
t2aa, t2ab, t2bb = t2
l1a, l1b = l1
l2aa, l2ab, l2bb = l2
nocca, nvira = t1a.shape
noccb, nvirb = t1b.shape
tmpA = einsum('imef,jmef->ij', l2ab, t2ab)
tmpA += einsum('imef,jmef->ij', l2aa, t2aa) * .5
tmpB = einsum('mief,mjef->ij', l2ab, t2ab)
tmpB += einsum('imef,jmef->ij', l2bb, t2bb) * .5
tmpC = einsum('mnae,mnbe->ab', t2ab, l2ab)
tmpC += einsum('mnae,mnbe->ab', t2aa, l2aa) * .5
tmpD = einsum('mnea,mneb->ab', t2ab, l2ab)
tmpD += einsum('mnae,mnbe->ab', t2bb, l2bb) * .5
dooa = -einsum('ie,je->ij', l1a, t1a)
dooa -= tmpA
doob = -einsum('ie,je->ij', l1b, t1b)
doob -= tmpB
dvva = einsum('ma,mb->ab', t1a, l1a)
dvva += tmpC
dvvb = einsum('ma,mb->ab', t1b, l1b)
dvvb += tmpD
xt1a = tmpA
xt2a = tmpC
xt2a += einsum('ma,me->ae', t1a, l1a)
xt1b = tmpB
xt2b = tmpD
xt2b += einsum('ma,me->ae', t1b, l1b)
dvoa = numpy.einsum('imae,me->ai', t2aa, l1a)
dvoa += numpy.einsum('imae,me->ai', t2ab, l1b)
dvoa -= einsum('mi,ma->ai', xt1a, t1a)
dvoa -= einsum('ie,ae->ai', t1a, xt2a)
dvoa += t1a.T
dvob = numpy.einsum('imae,me->ai', t2bb, l1b)
dvob += numpy.einsum('miea,me->ai', t2ab, l1a)
dvob -= einsum('mi,ma->ai', xt1b, t1b)
dvob -= einsum('ie,ae->ai', t1b, xt2b)
dvob += t1b.T
dova = l1a
dovb = l1b
return ((dooa, doob), (dova, dovb), (dvoa, dvob), (dvva, dvvb))
# gamma2 intermediates in Chemist's notation
#TODO: hold d2 intermediates in h5fobj
def _gamma2_outcore(cc, t1, t2, l1, l2, h5fobj, compress_vvvv=False):
t1a, t1b = t1
t2aa, t2ab, t2bb = t2
l1a, l1b = l1
l2aa, l2ab, l2bb = l2
tauaa = t2aa + numpy.einsum('ia,jb->ijab', 2*t1a, t1a)
tauab = t2ab + numpy.einsum('ia,jb->ijab', t1a, t1b)
taubb = t2bb + numpy.einsum('ia,jb->ijab', 2*t1b, t1b)
miajb = einsum('ikac,kjcb->iajb', l2aa, t2aa)
miajb+= einsum('ikac,jkbc->iajb', l2ab, t2ab)
miaJB = einsum('ikac,kjcb->iajb', l2aa, t2ab)
miaJB+= einsum('ikac,kjcb->iajb', l2ab, t2bb)
mIAjb = einsum('kica,jkbc->iajb', l2bb, t2ab)
mIAjb+= einsum('kica,kjcb->iajb', l2ab, t2aa)
mIAJB = einsum('ikac,kjcb->iajb', l2bb, t2bb)
mIAJB+= einsum('kica,kjcb->iajb', l2ab, t2ab)
miAjB = einsum('ikca,jkcb->iajb', l2ab, t2ab)
mIaJb = einsum('kiac,kjbc->iajb', l2ab, t2ab)
goovv = (l2aa.conj() + tauaa) * .25
goOvV = (l2ab.conj() + tauab) * .5
gOOVV = (l2bb.conj() + taubb) * .25
tmpa = einsum('kc,kica->ia', l1a, t2aa)
tmpa += einsum('kc,ikac->ia', l1b, t2ab)
tmpb = einsum('kc,kica->ia', l1b, t2bb)
tmpb += einsum('kc,kica->ia', l1a, t2ab)
goovv += einsum('ia,jb->ijab', tmpa, t1a)
goOvV += einsum('ia,jb->ijab', tmpa, t1b) * .5
goOvV += einsum('ia,jb->jiba', tmpb, t1a) * .5
gOOVV += einsum('ia,jb->ijab', tmpb, t1b)
tmpa = einsum('kc,kb->cb', l1a, t1a)
tmpb = einsum('kc,kb->cb', l1b, t1b)
goovv += einsum('cb,ijca->ijab', tmpa, t2aa) * .5
goOvV -= einsum('cb,ijac->ijab', tmpb, t2ab) * .5
goOvV -= einsum('cb,jica->jiba', tmpa, t2ab) * .5
gOOVV += einsum('cb,ijca->ijab', tmpb, t2bb) * .5
tmpa = einsum('kc,jc->kj', l1a, t1a)
tmpb = einsum('kc,jc->kj', l1b, t1b)
goovv += einsum('kiab,kj->ijab', tauaa, tmpa) * .5
goOvV -= einsum('ikab,kj->ijab', tauab , tmpb) * .5
goOvV -= einsum('kiba,kj->jiba', tauab , tmpa) * .5
gOOVV += einsum('kiab,kj->ijab', taubb, tmpb) * .5
tmpa = numpy.einsum('ldjd->lj', miajb)
tmpa += numpy.einsum('ldjd->lj', miAjB)
tmpb = numpy.einsum('ldjd->lj', mIAJB)
tmpb += numpy.einsum('ldjd->lj', mIaJb)
goovv -= einsum('lj,liba->ijab', tmpa, tauaa) * .25
goOvV -= einsum('lj,ilab->ijab', tmpb, tauab) * .25
goOvV -= einsum('lj,liba->jiba', tmpa, tauab) * .25
gOOVV -= einsum('lj,liba->ijab', tmpb, taubb) * .25
tmpa = numpy.einsum('ldlb->db', miajb)
tmpa += numpy.einsum('ldlb->db', mIaJb)
tmpb = numpy.einsum('ldlb->db', mIAJB)
tmpb += numpy.einsum('ldlb->db', miAjB)
goovv -= einsum('db,jida->ijab', tmpa, tauaa) * .25
goOvV -= einsum('db,ijad->ijab', tmpb, tauab) * .25
goOvV -= einsum('db,jida->jiba', tmpa, tauab) * .25
gOOVV -= einsum('db,jida->ijab', tmpb, taubb) * .25
goovv -= einsum('ldia,ljbd->ijab', miajb, tauaa) * .5
goovv += einsum('LDia,jLbD->ijab', mIAjb, t2ab ) * .5
gOOVV -= einsum('ldia,ljbd->ijab', mIAJB, taubb) * .5
gOOVV += einsum('ldia,ljdb->ijab', miaJB, t2ab ) * .5
goOvV -= einsum('LDia,LJBD->iJaB', mIAjb, taubb) * .25
goOvV += einsum('ldia,lJdB->iJaB', miajb, t2ab ) * .25
goOvV -= einsum('ldIA,ljbd->jIbA', miaJB, tauaa) * .25
goOvV += einsum('LDIA,jLbD->jIbA', mIAJB, t2ab ) * .25
goOvV += einsum('lDiA,lJbD->iJbA', miAjB, tauab) * .5
goOvV += einsum('LdIa,jd,LB->jIaB', mIaJb, t1a, t1b) * .5
tmpaa = einsum('klcd,ijcd->ijkl', l2aa, tauaa) * .25**2
tmpbb = einsum('klcd,ijcd->ijkl', l2bb, taubb) * .25**2
tmpabab = einsum('kLcD,iJcD->iJkL', l2ab, tauab) * .5
goovv += einsum('ijkl,klab->ijab', tmpaa, tauaa)
goOvV += einsum('ijkl,klab->ijab', tmpabab, tauab)
gOOVV += einsum('ijkl,klab->ijab', tmpbb, taubb)
goovv = goovv.conj()
goOvV = goOvV.conj()
gOOVV = gOOVV.conj()
gvvvv = einsum('ijab,ijcd->abcd', tauaa, l2aa) * .125
gvVvV = einsum('ijab,ijcd->abcd', tauab, l2ab) * .25
gVVVV = einsum('ijab,ijcd->abcd', taubb, l2bb) * .125
goooo = einsum('ijab,klab->ijkl', l2aa, tauaa) * .125
goOoO = einsum('ijab,klab->ijkl', l2ab, tauab) * .25
gOOOO = einsum('ijab,klab->ijkl', l2bb, taubb) * .125
gooov = einsum('jkba,ib->jkia', tauaa, -0.25 * l1a)
goOoV = einsum('jkba,ib->jkia', tauab, -0.5 * l1a)
gOoOv = einsum('kjab,ib->jkia', tauab, -0.5 * l1b)
gOOOV = einsum('jkba,ib->jkia', taubb, -0.25 * l1b)
gooov += einsum('iljk,la->jkia', goooo, t1a)
goOoV += einsum('iljk,la->jkia', goOoO, t1b) * 2
gOoOv += einsum('likj,la->jkia', goOoO, t1a) * 2
gOOOV += einsum('iljk,la->jkia', gOOOO, t1b)
tmpa = numpy.einsum('icjc->ij', miajb) * .25
tmpa += numpy.einsum('icjc->ij', miAjB) * .25
tmpb = numpy.einsum('icjc->ij', mIAJB) * .25
tmpb += numpy.einsum('icjc->ij', mIaJb) * .25
gooov -= einsum('ij,ka->jkia', tmpa, t1a)
goOoV -= einsum('ij,ka->jkia', tmpa, t1b)
gOoOv -= einsum('ij,ka->jkia', tmpb, t1a)
gOOOV -= einsum('ij,ka->jkia', tmpb, t1b)
gooov += einsum('icja,kc->jkia', miajb, .5 * t1a)
goOoV += einsum('icja,kc->jkia', miAjB, .5 * t1b)
goOoV -= einsum('icJA,kc->kJiA', miaJB, .5 * t1a)
gOoOv += einsum('icja,kc->jkia', mIaJb, .5 * t1a)
gOoOv -= einsum('ICja,KC->KjIa', mIAjb, .5 * t1b)
gOOOV += einsum('icja,kc->jkia', mIAJB, .5 * t1b)
gooov = gooov.conj()
goOoV = goOoV.conj()
gOoOv = gOoOv.conj()
gOOOV = gOOOV.conj()
gooov += einsum('jkab,ib->jkia', l2aa, .25*t1a)
goOoV -= einsum('jkba,ib->jkia', l2ab, .5 *t1a)
gOoOv -= einsum('kjab,ib->jkia', l2ab, .5 *t1b)
gOOOV += einsum('jkab,ib->jkia', l2bb, .25*t1b)
govvv = einsum('ja,ijcb->iacb', .25 * l1a, tauaa)
goVvV = einsum('ja,ijcb->iacb', .5 * l1b, tauab)
gOvVv = einsum('ja,jibc->iacb', .5 * l1a, tauab)
gOVVV = einsum('ja,ijcb->iacb', .25 * l1b, taubb)
govvv += einsum('bcad,id->iabc', gvvvv, t1a)
goVvV -= einsum('bcda,id->iabc', gvVvV, t1a) * 2
gOvVv -= einsum('cbad,id->iabc', gvVvV, t1b) * 2
gOVVV += einsum('bcad,id->iabc', gVVVV, t1b)
tmpa = numpy.einsum('kakb->ab', miajb) * .25
tmpa += numpy.einsum('kakb->ab', mIaJb) * .25
tmpb = numpy.einsum('kakb->ab', mIAJB) * .25
tmpb += numpy.einsum('kakb->ab', miAjB) * .25
govvv += einsum('ab,ic->iacb', tmpa, t1a)
goVvV += einsum('ab,ic->iacb', tmpb, t1a)
gOvVv += einsum('ab,ic->iacb', tmpa, t1b)
gOVVV += einsum('ab,ic->iacb', tmpb, t1b)
govvv += einsum('kaib,kc->iabc', miajb, .5 * t1a)
goVvV += einsum('KAib,KC->iAbC', mIAjb, .5 * t1b)
goVvV -= einsum('kAiB,kc->iAcB', miAjB, .5 * t1a)
gOvVv += einsum('kaIB,kc->IaBc', miaJB, .5 * t1a)
gOvVv -= einsum('KaIb,KC->IaCb', mIaJb, .5 * t1b)
gOVVV += einsum('kaib,kc->iabc', mIAJB, .5 * t1b)
govvv = govvv.conj()
goVvV = goVvV.conj()
gOvVv = gOvVv.conj()
gOVVV = gOVVV.conj()
govvv += einsum('ijbc,ja->iabc', l2aa, .25*t1a)
goVvV += einsum('iJbC,JA->iAbC', l2ab, .5 *t1b)
gOvVv += einsum('jIcB,ja->IaBc', l2ab, .5 *t1a)
gOVVV += einsum('ijbc,ja->iabc', l2bb, .25*t1b)
govvo = einsum('ia,jb->ibaj', l1a, t1a)
goVvO = einsum('ia,jb->ibaj', l1a, t1b)
gOvVo = einsum('ia,jb->ibaj', l1b, t1a)
gOVVO = einsum('ia,jb->ibaj', l1b, t1b)
govvo += numpy.einsum('iajb->ibaj', miajb)
goVvO += numpy.einsum('iajb->ibaj', miaJB)
gOvVo += numpy.einsum('iajb->ibaj', mIAjb)
gOVVO += numpy.einsum('iajb->ibaj', mIAJB)
goVoV = numpy.einsum('iajb->ibja', miAjB)
gOvOv = numpy.einsum('iajb->ibja', mIaJb)
govvo -= einsum('ikac,jc,kb->ibaj', l2aa, t1a, t1a)
goVvO -= einsum('iKaC,JC,KB->iBaJ', l2ab, t1b, t1b)
gOvVo -= einsum('kIcA,jc,kb->IbAj', l2ab, t1a, t1a)
gOVVO -= einsum('ikac,jc,kb->ibaj', l2bb, t1b, t1b)
goVoV += einsum('iKcA,jc,KB->iBjA', l2ab, t1a, t1b)
gOvOv += einsum('kIaC,JC,kb->IbJa', l2ab, t1b, t1a)
dovov = goovv.transpose(0,2,1,3) - goovv.transpose(0,3,1,2)
dvvvv = gvvvv.transpose(0,2,1,3) - gvvvv.transpose(0,3,1,2)
doooo = goooo.transpose(0,2,1,3) - goooo.transpose(0,3,1,2)
dovvv = govvv.transpose(0,2,1,3) - govvv.transpose(0,3,1,2)
dooov = gooov.transpose(0,2,1,3) - gooov.transpose(1,2,0,3)
dovvo = govvo.transpose(0,2,1,3)
dovov =(dovov + dovov.transpose(2,3,0,1)) * .5
dvvvv = dvvvv + dvvvv.transpose(1,0,3,2).conj()
doooo = doooo + doooo.transpose(1,0,3,2).conj()
dovvo =(dovvo + dovvo.transpose(3,2,1,0).conj()) * .5
doovv =-dovvo.transpose(0,3,2,1)
dvvov = None
dOVOV = gOOVV.transpose(0,2,1,3) - gOOVV.transpose(0,3,1,2)
dVVVV = gVVVV.transpose(0,2,1,3) - gVVVV.transpose(0,3,1,2)
dOOOO = gOOOO.transpose(0,2,1,3) - gOOOO.transpose(0,3,1,2)
dOVVV = gOVVV.transpose(0,2,1,3) - gOVVV.transpose(0,3,1,2)
dOOOV = gOOOV.transpose(0,2,1,3) - gOOOV.transpose(1,2,0,3)
dOVVO = gOVVO.transpose(0,2,1,3)
dOVOV =(dOVOV + dOVOV.transpose(2,3,0,1)) * .5
dVVVV = dVVVV + dVVVV.transpose(1,0,3,2).conj()
dOOOO = dOOOO + dOOOO.transpose(1,0,3,2).conj()
dOVVO =(dOVVO + dOVVO.transpose(3,2,1,0).conj()) * .5
dOOVV =-dOVVO.transpose(0,3,2,1)
dVVOV = None
dovOV = goOvV.transpose(0,2,1,3)
dvvVV = gvVvV.transpose(0,2,1,3) * 2
dooOO = goOoO.transpose(0,2,1,3) * 2
dovVV = goVvV.transpose(0,2,1,3)
dooOV = goOoV.transpose(0,2,1,3)
dovVO = goVvO.transpose(0,2,1,3)
dOVvv = gOvVv.transpose(0,2,1,3)
dOOov = gOoOv.transpose(0,2,1,3)
dOVvo = gOvVo.transpose(0,2,1,3)
dooVV = goVoV.transpose(0,2,1,3)
dOOvv = gOvOv.transpose(0,2,1,3)
dvvVV = dvvVV + dvvVV.transpose(1,0,3,2).conj()
dooOO = dooOO + dooOO.transpose(1,0,3,2).conj()
dovVO = (dovVO + dOVvo.transpose(3,2,1,0).conj()) * .5
dooVV =-(dooVV + dooVV.transpose(1,0,3,2).conj()) * .5
dvvOV = None
dOVov = None
dVVvv = None
dOOoo = None
dOVvo = dovVO.transpose(3,2,1,0).conj()
dOOvv =-(dOOvv + dOOvv.transpose(1,0,3,2).conj()) * .5
dVVov = None
if compress_vvvv:
nocca, noccb, nvira, nvirb = t2ab.shape
idxa = numpy.tril_indices(nvira)
idxa = idxa[0] * nvira + idxa[1]
idxb = numpy.tril_indices(nvirb)
idxb = idxb[0] * nvirb + idxb[1]
dvvvv = dvvvv + dvvvv.transpose(1,0,2,3)
dvvvv = lib.take_2d(dvvvv.reshape(nvira**2,nvira**2), idxa, idxa)
dvvvv *= .5
dvvVV = dvvVV + dvvVV.transpose(1,0,2,3)
dvvVV = lib.take_2d(dvvVV.reshape(nvira**2,nvirb**2), idxa, idxb)
dvvVV *= .5
dVVVV = dVVVV + dVVVV.transpose(1,0,2,3)
dVVVV = lib.take_2d(dVVVV.reshape(nvirb**2,nvirb**2), idxb, idxb)
dVVVV *= .5
return ((dovov, dovOV, dOVov, dOVOV),
(dvvvv, dvvVV, dVVvv, dVVVV),
(doooo, dooOO, dOOoo, dOOOO),
(doovv, dooVV, dOOvv, dOOVV),
(dovvo, dovVO, dOVvo, dOVVO),
(dvvov, dvvOV, dVVov, dVVOV),
(dovvv, dovVV, dOVvv, dOVVV),
(dooov, dooOV, dOOov, dOOOV))
def _gamma2_intermediates(cc, t1, t2, l1, l2, compress_vvvv=False):
#TODO: h5fobj = lib.H5TmpFile()
h5fobj = None
d2 = _gamma2_outcore(cc, t1, t2, l1, l2, h5fobj, compress_vvvv)
return d2
[docs]
def make_rdm1(mycc, t1, t2, l1, l2, ao_repr=False, with_frozen=True, with_mf=True):
r'''
One-particle spin density matrices dm1a, dm1b in MO basis (the
occupied-virtual blocks due to the orbital response contribution are not
included).
dm1a[p,q] = <q_alpha^\dagger p_alpha>
dm1b[p,q] = <q_beta^\dagger p_beta>
The convention of 1-pdm is based on McWeeney's book, Eq (5.4.20).
'''
d1 = _gamma1_intermediates(mycc, t1, t2, l1, l2)
return _make_rdm1(mycc, d1, with_frozen=with_frozen, ao_repr=ao_repr, with_mf=with_mf)
# spin-orbital rdm2 in Chemist's notation
[docs]
def make_rdm2(mycc, t1, t2, l1, l2, ao_repr=False, with_frozen=True, with_dm1=True):
r'''
Two-particle spin density matrices dm2aa, dm2ab, dm2bb in MO basis
dm2aa[p,q,r,s] = <q_alpha^\dagger s_alpha^\dagger r_alpha p_alpha>
dm2ab[p,q,r,s] = <q_alpha^\dagger s_beta^\dagger r_beta p_alpha>
dm2bb[p,q,r,s] = <q_beta^\dagger s_beta^\dagger r_beta p_beta>
(p,q correspond to one particle and r,s correspond to another particle)
Two-particle density matrix should be contracted to integrals with the
pattern below to compute energy
E = numpy.einsum('pqrs,pqrs', eri_aa, dm2_aa)
E+= numpy.einsum('pqrs,pqrs', eri_ab, dm2_ab)
E+= numpy.einsum('pqrs,rspq', eri_ba, dm2_ab)
E+= numpy.einsum('pqrs,pqrs', eri_bb, dm2_bb)
where eri_aa[p,q,r,s] = (p_alpha q_alpha | r_alpha s_alpha )
eri_ab[p,q,r,s] = ( p_alpha q_alpha | r_beta s_beta )
eri_ba[p,q,r,s] = ( p_beta q_beta | r_alpha s_alpha )
eri_bb[p,q,r,s] = ( p_beta q_beta | r_beta s_beta )
'''
d1 = _gamma1_intermediates(mycc, t1, t2, l1, l2)
d2 = _gamma2_intermediates(mycc, t1, t2, l1, l2)
return _make_rdm2(mycc, d1, d2, with_dm1=with_dm1, with_frozen=with_frozen,
ao_repr=ao_repr)
def _make_rdm1(mycc, d1, with_frozen=True, ao_repr=False, with_mf=True):
doo, dOO = d1[0]
dov, dOV = d1[1]
dvo, dVO = d1[2]
dvv, dVV = d1[3]
nocca, nvira = dov.shape
noccb, nvirb = dOV.shape
nmoa = nocca + nvira
nmob = noccb + nvirb
dm1a = numpy.empty((nmoa,nmoa), dtype=doo.dtype)
dm1a[:nocca,:nocca] = doo + doo.conj().T
dm1a[:nocca,nocca:] = dov + dvo.conj().T
dm1a[nocca:,:nocca] = dm1a[:nocca,nocca:].conj().T
dm1a[nocca:,nocca:] = dvv + dvv.conj().T
dm1a *= .5
dm1b = numpy.empty((nmob,nmob), dtype=dOO.dtype)
dm1b[:noccb,:noccb] = dOO + dOO.conj().T
dm1b[:noccb,noccb:] = dOV + dVO.conj().T
dm1b[noccb:,:noccb] = dm1b[:noccb,noccb:].conj().T
dm1b[noccb:,noccb:] = dVV + dVV.conj().T
dm1b *= .5
if with_mf:
dm1a[numpy.diag_indices(nocca)] += 1
dm1b[numpy.diag_indices(noccb)] += 1
if with_frozen and mycc.frozen is not None:
nmoa = mycc.mo_occ[0].size
nmob = mycc.mo_occ[1].size
nocca = numpy.count_nonzero(mycc.mo_occ[0] > 0)
noccb = numpy.count_nonzero(mycc.mo_occ[1] > 0)
rdm1a = numpy.zeros((nmoa,nmoa), dtype=dm1a.dtype)
rdm1b = numpy.zeros((nmob,nmob), dtype=dm1b.dtype)
if with_mf:
rdm1a[numpy.diag_indices(nocca)] = 1
rdm1b[numpy.diag_indices(noccb)] = 1
moidx = mycc.get_frozen_mask()
moidxa = numpy.where(moidx[0])[0]
moidxb = numpy.where(moidx[1])[0]
rdm1a[moidxa[:,None],moidxa] = dm1a
rdm1b[moidxb[:,None],moidxb] = dm1b
dm1a = rdm1a
dm1b = rdm1b
if ao_repr:
mo_a, mo_b = mycc.mo_coeff
dm1a = lib.einsum('pi,ij,qj->pq', mo_a, dm1a, mo_a)
dm1b = lib.einsum('pi,ij,qj->pq', mo_b, dm1b, mo_b)
return dm1a, dm1b
def _make_rdm2(mycc, d1, d2, with_dm1=True, with_frozen=True, ao_repr=False):
dovov, dovOV, dOVov, dOVOV = d2[0]
dvvvv, dvvVV, dVVvv, dVVVV = d2[1]
doooo, dooOO, dOOoo, dOOOO = d2[2]
doovv, dooVV, dOOvv, dOOVV = d2[3]
dovvo, dovVO, dOVvo, dOVVO = d2[4]
dvvov, dvvOV, dVVov, dVVOV = d2[5]
dovvv, dovVV, dOVvv, dOVVV = d2[6]
dooov, dooOV, dOOov, dOOOV = d2[7]
nocca, nvira, noccb, nvirb = dovOV.shape
nmoa = nocca + nvira
nmob = noccb + nvirb
dm2aa = numpy.empty((nmoa,nmoa,nmoa,nmoa), dtype=doovv.dtype)
dm2ab = numpy.empty((nmoa,nmoa,nmob,nmob), dtype=doovv.dtype)
dm2bb = numpy.empty((nmob,nmob,nmob,nmob), dtype=doovv.dtype)
# dm2aa
dovov = numpy.asarray(dovov)
dm2aa[:nocca,nocca:,:nocca,nocca:] = dovov
dm2aa[nocca:,:nocca,nocca:,:nocca] = dm2aa[:nocca,nocca:,:nocca,nocca:].transpose(1,0,3,2).conj()
dovov = None
#assert(abs(doovv+dovvo.transpose(0,3,2,1)).max() == 0)
dovvo = numpy.asarray(dovvo)
dm2aa[:nocca,:nocca,nocca:,nocca:] =-dovvo.transpose(0,3,2,1)
dm2aa[nocca:,nocca:,:nocca,:nocca] = dm2aa[:nocca,:nocca,nocca:,nocca:].transpose(2,3,0,1)
dm2aa[:nocca,nocca:,nocca:,:nocca] = dovvo
dm2aa[nocca:,:nocca,:nocca,nocca:] = dm2aa[:nocca,nocca:,nocca:,:nocca].transpose(1,0,3,2).conj()
dovvo = None
if len(dvvvv.shape) == 2:
dvvvv = ao2mo.restore(1, dvvvv, nvira)
dm2aa[nocca:,nocca:,nocca:,nocca:] = dvvvv
dm2aa[:nocca,:nocca,:nocca,:nocca] = doooo
dovvv = numpy.asarray(dovvv)
dm2aa[:nocca,nocca:,nocca:,nocca:] = dovvv
dm2aa[nocca:,nocca:,:nocca,nocca:] = dovvv.transpose(2,3,0,1)
dm2aa[nocca:,nocca:,nocca:,:nocca] = dovvv.transpose(3,2,1,0).conj()
dm2aa[nocca:,:nocca,nocca:,nocca:] = dovvv.transpose(1,0,3,2).conj()
dovvv = None
dooov = numpy.asarray(dooov)
dm2aa[:nocca,:nocca,:nocca,nocca:] = dooov
dm2aa[:nocca,nocca:,:nocca,:nocca] = dooov.transpose(2,3,0,1)
dm2aa[:nocca,:nocca,nocca:,:nocca] = dooov.transpose(1,0,3,2).conj()
dm2aa[nocca:,:nocca,:nocca,:nocca] = dooov.transpose(3,2,1,0).conj()
dooov = None
# dm2bb
dOVOV = numpy.asarray(dOVOV)
dm2bb[:noccb,noccb:,:noccb,noccb:] = dOVOV
dm2bb[noccb:,:noccb,noccb:,:noccb] = dm2bb[:noccb,noccb:,:noccb,noccb:].transpose(1,0,3,2).conj()
dOVOV = None
dOVVO = numpy.asarray(dOVVO)
dm2bb[:noccb,:noccb,noccb:,noccb:] =-dOVVO.transpose(0,3,2,1)
dm2bb[noccb:,noccb:,:noccb,:noccb] = dm2bb[:noccb,:noccb,noccb:,noccb:].transpose(2,3,0,1)
dm2bb[:noccb,noccb:,noccb:,:noccb] = dOVVO
dm2bb[noccb:,:noccb,:noccb,noccb:] = dm2bb[:noccb,noccb:,noccb:,:noccb].transpose(1,0,3,2).conj()
dOVVO = None
if len(dVVVV.shape) == 2:
dVVVV = ao2mo.restore(1, dVVVV, nvirb)
dm2bb[noccb:,noccb:,noccb:,noccb:] = dVVVV
dm2bb[:noccb,:noccb,:noccb,:noccb] = dOOOO
dOVVV = numpy.asarray(dOVVV)
dm2bb[:noccb,noccb:,noccb:,noccb:] = dOVVV
dm2bb[noccb:,noccb:,:noccb,noccb:] = dOVVV.transpose(2,3,0,1)
dm2bb[noccb:,noccb:,noccb:,:noccb] = dOVVV.transpose(3,2,1,0).conj()
dm2bb[noccb:,:noccb,noccb:,noccb:] = dOVVV.transpose(1,0,3,2).conj()
dOVVV = None
dOOOV = numpy.asarray(dOOOV)
dm2bb[:noccb,:noccb,:noccb,noccb:] = dOOOV
dm2bb[:noccb,noccb:,:noccb,:noccb] = dOOOV.transpose(2,3,0,1)
dm2bb[:noccb,:noccb,noccb:,:noccb] = dOOOV.transpose(1,0,3,2).conj()
dm2bb[noccb:,:noccb,:noccb,:noccb] = dOOOV.transpose(3,2,1,0).conj()
dOOOV = None
# dm2ab
dovOV = numpy.asarray(dovOV)
dm2ab[:nocca,nocca:,:noccb,noccb:] = dovOV
dm2ab[nocca:,:nocca,noccb:,:noccb] = dm2ab[:nocca,nocca:,:noccb,noccb:].transpose(1,0,3,2).conj()
dovOV = None
dovVO = numpy.asarray(dovVO)
dm2ab[:nocca,:nocca,noccb:,noccb:] = dooVV
dm2ab[nocca:,nocca:,:noccb,:noccb] = dOOvv.transpose(2,3,0,1)
dm2ab[:nocca,nocca:,noccb:,:noccb] = dovVO
dm2ab[nocca:,:nocca,:noccb,noccb:] = dovVO.transpose(1,0,3,2).conj()
dovVO = None
if len(dvvVV.shape) == 2:
idxa = numpy.tril_indices(nvira)
dvvVV1 = lib.unpack_tril(dvvVV)
dvvVV = numpy.empty((nvira,nvira,nvirb,nvirb))
dvvVV[idxa] = dvvVV1
dvvVV[idxa[1],idxa[0]] = dvvVV1
dvvVV1 = None
dm2ab[nocca:,nocca:,noccb:,noccb:] = dvvVV
dm2ab[:nocca,:nocca,:noccb,:noccb] = dooOO
dovVV = numpy.asarray(dovVV)
dm2ab[:nocca,nocca:,noccb:,noccb:] = dovVV
dm2ab[nocca:,nocca:,:noccb,noccb:] = dOVvv.transpose(2,3,0,1)
dm2ab[nocca:,nocca:,noccb:,:noccb] = dOVvv.transpose(3,2,1,0).conj()
dm2ab[nocca:,:nocca,noccb:,noccb:] = dovVV.transpose(1,0,3,2).conj()
dovVV = None
dooOV = numpy.asarray(dooOV)
dm2ab[:nocca,:nocca,:noccb,noccb:] = dooOV
dm2ab[:nocca,nocca:,:noccb,:noccb] = dOOov.transpose(2,3,0,1)
dm2ab[:nocca,:nocca,noccb:,:noccb] = dooOV.transpose(1,0,3,2).conj()
dm2ab[nocca:,:nocca,:noccb,:noccb] = dOOov.transpose(3,2,1,0).conj()
dooOV = None
if with_frozen and mycc.frozen is not None:
nmoa0 = dm2aa.shape[0]
nmob0 = dm2bb.shape[0]
nmoa = mycc.mo_occ[0].size
nmob = mycc.mo_occ[1].size
nocca = numpy.count_nonzero(mycc.mo_occ[0] > 0)
noccb = numpy.count_nonzero(mycc.mo_occ[1] > 0)
rdm2aa = numpy.zeros((nmoa,nmoa,nmoa,nmoa), dtype=dm2aa.dtype)
rdm2ab = numpy.zeros((nmoa,nmoa,nmob,nmob), dtype=dm2ab.dtype)
rdm2bb = numpy.zeros((nmob,nmob,nmob,nmob), dtype=dm2bb.dtype)
moidxa, moidxb = mycc.get_frozen_mask()
moidxa = numpy.where(moidxa)[0]
moidxb = numpy.where(moidxb)[0]
idxa = (moidxa.reshape(-1,1) * nmoa + moidxa).ravel()
idxb = (moidxb.reshape(-1,1) * nmob + moidxb).ravel()
lib.takebak_2d(rdm2aa.reshape(nmoa**2,nmoa**2),
dm2aa.reshape(nmoa0**2,nmoa0**2), idxa, idxa)
lib.takebak_2d(rdm2bb.reshape(nmob**2,nmob**2),
dm2bb.reshape(nmob0**2,nmob0**2), idxb, idxb)
lib.takebak_2d(rdm2ab.reshape(nmoa**2,nmob**2),
dm2ab.reshape(nmoa0**2,nmob0**2), idxa, idxb)
dm2aa, dm2ab, dm2bb = rdm2aa, rdm2ab, rdm2bb
if with_dm1:
dm1a, dm1b = _make_rdm1(mycc, d1, with_frozen=with_frozen)
dm1a[numpy.diag_indices(nocca)] -= 1
dm1b[numpy.diag_indices(noccb)] -= 1
for i in range(nocca):
dm2aa[i,i,:,:] += dm1a
dm2aa[:,:,i,i] += dm1a
dm2aa[:,i,i,:] -= dm1a
dm2aa[i,:,:,i] -= dm1a.T
dm2ab[i,i,:,:] += dm1b
for i in range(noccb):
dm2bb[i,i,:,:] += dm1b
dm2bb[:,:,i,i] += dm1b
dm2bb[:,i,i,:] -= dm1b
dm2bb[i,:,:,i] -= dm1b.T
dm2ab[:,:,i,i] += dm1a
for i in range(nocca):
for j in range(nocca):
dm2aa[i,i,j,j] += 1
dm2aa[i,j,j,i] -= 1
for i in range(noccb):
for j in range(noccb):
dm2bb[i,i,j,j] += 1
dm2bb[i,j,j,i] -= 1
for i in range(nocca):
for j in range(noccb):
dm2ab[i,i,j,j] += 1
dm2aa = dm2aa.transpose(1,0,3,2)
dm2ab = dm2ab.transpose(1,0,3,2)
dm2bb = dm2bb.transpose(1,0,3,2)
if ao_repr:
from pyscf.cc import ccsd_rdm
dm2aa = ccsd_rdm._rdm2_mo2ao(dm2aa, mycc.mo_coeff[0])
dm2bb = ccsd_rdm._rdm2_mo2ao(dm2bb, mycc.mo_coeff[1])
dm2ab = _dm2ab_mo2ao(dm2ab, mycc.mo_coeff[0], mycc.mo_coeff[1])
return dm2aa, dm2ab, dm2bb
def _dm2ab_mo2ao(dm2, mo_a, mo_b):
return lib.einsum('ijkl,pi,qj,rk,sl->pqrs', dm2, mo_a, mo_a.conj(),
mo_b, mo_b.conj())
if __name__ == '__main__':
from functools import reduce
from pyscf import gto
from pyscf import scf
from pyscf.cc import uccsd
mol = gto.Mole()
mol.atom = [
[8 , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)]]
mol.basis = '631g'
mol.spin = 2
mol.build()
mf = scf.UHF(mol).run()
mycc = uccsd.UCCSD(mf)
mycc.frozen = 2
ecc, t1, t2 = mycc.kernel()
l1, l2 = mycc.solve_lambda()
dm1a,dm1b = make_rdm1(mycc, t1, t2, l1, l2)
dm2aa,dm2ab,dm2bb = make_rdm2(mycc, t1, t2, l1, l2)
mo_a = mf.mo_coeff[0]
mo_b = mf.mo_coeff[1]
nmoa = mo_a.shape[1]
nmob = mo_b.shape[1]
eriaa = ao2mo.kernel(mf._eri, mo_a, compact=False).reshape([nmoa]*4)
eribb = ao2mo.kernel(mf._eri, mo_b, compact=False).reshape([nmob]*4)
eriab = ao2mo.kernel(mf._eri, (mo_a,mo_a,mo_b,mo_b), compact=False)
eriab = eriab.reshape([nmoa,nmoa,nmob,nmob])
hcore = mf.get_hcore()
h1a = reduce(numpy.dot, (mo_a.T.conj(), hcore, mo_a))
h1b = reduce(numpy.dot, (mo_b.T.conj(), hcore, mo_b))
e1 = numpy.einsum('ij,ji', h1a, dm1a)
e1+= numpy.einsum('ij,ji', h1b, dm1b)
e1+= numpy.einsum('ijkl,ijkl', eriaa, dm2aa) * .5
e1+= numpy.einsum('ijkl,ijkl', eriab, dm2ab)
e1+= numpy.einsum('ijkl,ijkl', eribb, dm2bb) * .5
e1+= mol.energy_nuc()
print(e1 - mycc.e_tot)
from pyscf.fci import direct_uhf
mol = gto.Mole()
mol.verbose = 0
mol.atom = [
['H', ( 1.,-1. , 0. )],
['H', ( 0.,-1. ,-1. )],
['H', ( 1.,-0.5 , 0. )],
['H', ( 0.,-1. , 1. )],
]
mol.charge = 2
mol.spin = 2
mol.basis = '6-31g'
mol.build()
mf = scf.UHF(mol).run(init_guess='hcore', conv_tol=1.)
ehf0 = mf.e_tot - mol.energy_nuc()
mycc = uccsd.UCCSD(mf).run()
mycc.solve_lambda()
eri_aa = ao2mo.kernel(mf._eri, mf.mo_coeff[0])
eri_bb = ao2mo.kernel(mf._eri, mf.mo_coeff[1])
eri_ab = ao2mo.kernel(mf._eri, [mf.mo_coeff[0], mf.mo_coeff[0],
mf.mo_coeff[1], mf.mo_coeff[1]])
h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
efci, fcivec = direct_uhf.kernel((h1a,h1b), (eri_aa,eri_ab,eri_bb),
h1a.shape[0], mol.nelec)
dm1ref, dm2ref = direct_uhf.make_rdm12s(fcivec, h1a.shape[0], mol.nelec)
t1, t2 = mycc.t1, mycc.t2
l1, l2 = mycc.l1, mycc.l2
rdm1 = make_rdm1(mycc, t1, t2, l1, l2)
rdm2 = make_rdm2(mycc, t1, t2, l1, l2)
print('dm1a', abs(dm1ref[0] - rdm1[0]).max())
print('dm1b', abs(dm1ref[1] - rdm1[1]).max())
print('dm2aa', abs(dm2ref[0] - rdm2[0]).max())
print('dm2ab', abs(dm2ref[1] - rdm2[1]).max())
print('dm2bb', abs(dm2ref[2] - rdm2[2]).max())
