#!/usr/bin/env python
# Copyright 2014-2021 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.
'''
Intermediates for restricted CCSD. Complex integrals are supported.
'''
import numpy as np
from pyscf import lib
from pyscf.lib import logger
from pyscf import ao2mo
# This is restricted (R)CCSD
# Ref: Hirata et al., J. Chem. Phys. 120, 2581 (2004)
### Eqs. (37)-(39) "kappa"
[docs]
def cc_Foo(t1, t2, eris):
nocc, nvir = t1.shape
foo = eris.fock[:nocc,:nocc]
eris_ovov = np.asarray(eris.ovov)
Fki = 2*lib.einsum('kcld,ilcd->ki', eris_ovov, t2)
Fki -= lib.einsum('kdlc,ilcd->ki', eris_ovov, t2)
Fki += 2*lib.einsum('kcld,ic,ld->ki', eris_ovov, t1, t1)
Fki -= lib.einsum('kdlc,ic,ld->ki', eris_ovov, t1, t1)
Fki += foo
return Fki
[docs]
def cc_Fvv(t1, t2, eris):
nocc, nvir = t1.shape
fvv = eris.fock[nocc:,nocc:]
eris_ovov = np.asarray(eris.ovov)
Fac =-2*lib.einsum('kcld,klad->ac', eris_ovov, t2)
Fac += lib.einsum('kdlc,klad->ac', eris_ovov, t2)
Fac -= 2*lib.einsum('kcld,ka,ld->ac', eris_ovov, t1, t1)
Fac += lib.einsum('kdlc,ka,ld->ac', eris_ovov, t1, t1)
Fac += fvv
return Fac
[docs]
def cc_Fov(t1, t2, eris):
nocc, nvir = t1.shape
fov = eris.fock[:nocc,nocc:]
eris_ovov = np.asarray(eris.ovov)
Fkc = 2*np.einsum('kcld,ld->kc', eris_ovov, t1)
Fkc -= np.einsum('kdlc,ld->kc', eris_ovov, t1)
Fkc += fov
return Fkc
### Eqs. (40)-(41) "lambda"
[docs]
def Loo(t1, t2, eris):
nocc, nvir = t1.shape
fov = eris.fock[:nocc,nocc:]
Lki = cc_Foo(t1, t2, eris) + np.einsum('kc,ic->ki',fov, t1)
eris_ovoo = np.asarray(eris.ovoo)
Lki += 2*np.einsum('lcki,lc->ki', eris_ovoo, t1)
Lki -= np.einsum('kcli,lc->ki', eris_ovoo, t1)
return Lki
[docs]
def Lvv(t1, t2, eris):
nocc, nvir = t1.shape
fov = eris.fock[:nocc,nocc:]
Lac = cc_Fvv(t1, t2, eris) - np.einsum('kc,ka->ac',fov, t1)
eris_ovvv = np.asarray(eris.get_ovvv())
Lac += 2*np.einsum('kdac,kd->ac', eris_ovvv, t1)
Lac -= np.einsum('kcad,kd->ac', eris_ovvv, t1)
return Lac
### Eqs. (42)-(45) "chi"
[docs]
def cc_Woooo(t1, t2, eris):
eris_ovoo = np.asarray(eris.ovoo)
Wklij = lib.einsum('lcki,jc->klij', eris_ovoo, t1)
Wklij += lib.einsum('kclj,ic->klij', eris_ovoo, t1)
eris_ovov = np.asarray(eris.ovov)
Wklij += lib.einsum('kcld,ijcd->klij', eris_ovov, t2)
Wklij += lib.einsum('kcld,ic,jd->klij', eris_ovov, t1, t1)
Wklij += np.asarray(eris.oooo).transpose(0,2,1,3)
return Wklij
[docs]
def cc_Wvvvv(t1, t2, eris):
# Incore
eris_ovvv = np.asarray(eris.get_ovvv())
Wabcd = lib.einsum('kdac,kb->abcd', eris_ovvv,-t1)
Wabcd -= lib.einsum('kcbd,ka->abcd', eris_ovvv, t1)
Wabcd += np.asarray(_get_vvvv(eris)).transpose(0,2,1,3)
return Wabcd
[docs]
def cc_Wvoov(t1, t2, eris):
eris_ovvv = np.asarray(eris.get_ovvv())
eris_ovoo = np.asarray(eris.ovoo)
Wakic = lib.einsum('kcad,id->akic', eris_ovvv, t1)
Wakic -= lib.einsum('kcli,la->akic', eris_ovoo, t1)
Wakic += np.asarray(eris.ovvo).transpose(2,0,3,1)
eris_ovov = np.asarray(eris.ovov)
Wakic -= 0.5*lib.einsum('ldkc,ilda->akic', eris_ovov, t2)
Wakic -= 0.5*lib.einsum('lckd,ilad->akic', eris_ovov, t2)
Wakic -= lib.einsum('ldkc,id,la->akic', eris_ovov, t1, t1)
Wakic += lib.einsum('ldkc,ilad->akic', eris_ovov, t2)
return Wakic
[docs]
def cc_Wvovo(t1, t2, eris):
eris_ovvv = np.asarray(eris.get_ovvv())
eris_ovoo = np.asarray(eris.ovoo)
Wakci = lib.einsum('kdac,id->akci', eris_ovvv, t1)
Wakci -= lib.einsum('lcki,la->akci', eris_ovoo, t1)
Wakci += np.asarray(eris.oovv).transpose(2,0,3,1)
eris_ovov = np.asarray(eris.ovov)
Wakci -= 0.5*lib.einsum('lckd,ilda->akci', eris_ovov, t2)
Wakci -= lib.einsum('lckd,id,la->akci', eris_ovov, t1, t1)
return Wakci
[docs]
def Wooov(t1, t2, eris):
eris_ovov = np.asarray(eris.ovov)
Wklid = lib.einsum('ic,kcld->klid', t1, eris_ovov)
Wklid += np.asarray(eris.ovoo).transpose(2,0,3,1)
return Wklid
[docs]
def Wvovv(t1, t2, eris):
eris_ovov = np.asarray(eris.ovov)
Walcd = lib.einsum('ka,kcld->alcd',-t1, eris_ovov)
Walcd += np.asarray(eris.get_ovvv()).transpose(2,0,3,1)
return Walcd
[docs]
def W1ovvo(t1, t2, eris):
eris_ovov = np.asarray(eris.ovov)
Wkaci = 2*lib.einsum('kcld,ilad->kaci', eris_ovov, t2)
Wkaci += -lib.einsum('kcld,liad->kaci', eris_ovov, t2)
Wkaci += -lib.einsum('kdlc,ilad->kaci', eris_ovov, t2)
Wkaci += np.asarray(eris.ovvo).transpose(0,2,1,3)
return Wkaci
[docs]
def W2ovvo(t1, t2, eris):
Wkaci = lib.einsum('la,lkic->kaci',-t1, Wooov(t1, t2, eris))
eris_ovvv = np.asarray(eris.get_ovvv())
Wkaci += lib.einsum('kcad,id->kaci', eris_ovvv, t1)
return Wkaci
[docs]
def Wovvo(t1, t2, eris):
Wkaci = W1ovvo(t1, t2, eris) + W2ovvo(t1, t2, eris)
return Wkaci
[docs]
def W1ovov(t1, t2, eris):
eris_ovov = np.asarray(eris.ovov)
Wkbid = -lib.einsum('kcld,ilcb->kbid', eris_ovov, t2)
Wkbid += np.asarray(eris.oovv).transpose(0,2,1,3)
return Wkbid
[docs]
def W2ovov(t1, t2, eris):
Wkbid = lib.einsum('klid,lb->kbid', Wooov(t1, t2, eris),-t1)
eris_ovvv = np.asarray(eris.get_ovvv())
Wkbid += lib.einsum('kcbd,ic->kbid', eris_ovvv, t1)
return Wkbid
[docs]
def Wovov(t1, t2, eris):
return W1ovov(t1, t2, eris) + W2ovov(t1, t2, eris)
[docs]
def Woooo(t1, t2, eris):
eris_ovov = np.asarray(eris.ovov)
Wklij = lib.einsum('kcld,ijcd->klij', eris_ovov, t2)
Wklij += lib.einsum('kcld,ic,jd->klij', eris_ovov, t1, t1)
eris_ovoo = np.asarray(eris.ovoo)
Wklij += lib.einsum('ldki,jd->klij', eris_ovoo, t1)
Wklij += lib.einsum('kclj,ic->klij', eris_ovoo, t1)
Wklij += np.asarray(eris.oooo).transpose(0,2,1,3)
return Wklij
[docs]
def Wvvvv(t1, t2, eris):
eris_ovov = np.asarray(eris.ovov)
Wabcd = lib.einsum('kcld,klab->abcd', eris_ovov, t2)
Wabcd += lib.einsum('kcld,ka,lb->abcd', eris_ovov, t1, t1)
Wabcd += np.asarray(_get_vvvv(eris)).transpose(0,2,1,3)
eris_ovvv = np.asarray(eris.get_ovvv())
Wabcd -= lib.einsum('ldac,lb->abcd', eris_ovvv, t1)
Wabcd -= lib.einsum('kcbd,ka->abcd', eris_ovvv, t1)
return Wabcd
[docs]
def Wvvvo(t1, t2, eris, _Wvvvv=None):
nocc,nvir = t1.shape
eris_ovvv = np.asarray(eris.get_ovvv())
# Check if t1=0 (HF+MBPT(2))
# don't make vvvv if you can avoid it!
Wabcj = -lib.einsum('alcj,lb->abcj', W1ovov(t1, t2, eris).transpose(1,0,3,2), t1)
Wabcj += -lib.einsum('kbcj,ka->abcj', W1ovvo(t1, t2, eris), t1)
Wabcj += 2*lib.einsum('ldac,ljdb->abcj', eris_ovvv, t2)
Wabcj += -lib.einsum('ldac,ljbd->abcj', eris_ovvv, t2)
Wabcj += -lib.einsum('lcad,ljdb->abcj', eris_ovvv, t2)
Wabcj += -lib.einsum('kcbd,jkda->abcj', eris_ovvv, t2)
eris_ovoo = np.asarray(eris.ovoo)
Wabcj += lib.einsum('kclj,lkba->abcj', eris_ovoo, t2)
Wabcj += lib.einsum('kclj,lb,ka->abcj', eris_ovoo, t1, t1)
Wabcj += -lib.einsum('kc,kjab->abcj', cc_Fov(t1, t2, eris), t2)
Wabcj += np.asarray(eris_ovvv).transpose(3,1,2,0).conj()
if np.any(t1):
if _Wvvvv is None:
_Wvvvv = Wvvvv(t1, t2, eris)
Wabcj += lib.einsum('abcd,jd->abcj', _Wvvvv, t1)
return Wabcj
[docs]
def Wovoo(t1, t2, eris):
eris_ovoo = np.asarray(eris.ovoo)
eris_ovvv = np.asarray(eris.get_ovvv())
Wkbij = lib.einsum('kbid,jd->kbij', W1ovov(t1, t2, eris), t1)
Wkbij += -lib.einsum('klij,lb->kbij', Woooo(t1, t2, eris), t1)
Wkbij += lib.einsum('kbcj,ic->kbij', W1ovvo(t1, t2, eris), t1)
Wkbij += 2*lib.einsum('ldki,ljdb->kbij', eris_ovoo, t2)
Wkbij += -lib.einsum('ldki,jldb->kbij', eris_ovoo, t2)
Wkbij += -lib.einsum('kdli,ljdb->kbij', eris_ovoo, t2)
Wkbij += lib.einsum('kcbd,jidc->kbij', eris_ovvv, t2)
Wkbij += lib.einsum('kcbd,jd,ic->kbij', eris_ovvv, t1, t1)
Wkbij += -lib.einsum('kclj,libc->kbij', eris_ovoo, t2)
Wkbij += lib.einsum('kc,ijcb->kbij', cc_Fov(t1, t2, eris), t2)
Wkbij += np.asarray(eris_ovoo).transpose(3,1,2,0).conj()
return Wkbij
def _get_vvvv(eris):
if eris.vvvv is None and getattr(eris, 'vvL', None) is not None: # DF eris
vvL = np.asarray(eris.vvL)
nvir = int(np.sqrt(eris.vvL.shape[0]*2))
return ao2mo.restore(1, lib.dot(vvL, vvL.T), nvir)
elif eris.vvvv.ndim == 2:
nvir = int(np.sqrt(eris.vvvv.shape[0]*2))
return ao2mo.restore(1, np.asarray(eris.vvvv), nvir)
else:
return eris.vvvv
[docs]
def get_t3p2_imds_slow(cc, t1, t2, eris=None, t3p2_ip_out=None, t3p2_ea_out=None):
"""Calculates T1, T2 amplitudes corrected by second-order T3 contribution
and intermediates used in IP/EA-CCSD(T)a
For description of arguments, see `get_t3p2_imds_slow` in `gintermediates.py`.
"""
if eris is None:
eris = cc.ao2mo()
fock = eris.fock
nocc, nvir = t1.shape
fov = fock[:nocc, nocc:]
#foo = fock[:nocc, :nocc].diagonal()
#fvv = fock[nocc:, nocc:].diagonal()
dtype = np.result_type(t1, t2)
if np.issubdtype(dtype, np.dtype(complex).type):
logger.error(cc, 't3p2 imds has not been strictly checked for use with complex integrals')
mo_e_o = eris.mo_energy[:nocc]
mo_e_v = eris.mo_energy[nocc:]
ovov = np.asarray(eris.ovov)
ovvv = np.asarray(eris.get_ovvv())
eris_vvov = eris.get_ovvv().conj().transpose(1,3,0,2) # Physicist notation
eris_vooo = eris.ovoo[:].conj().transpose(1,0,3,2) # Chemist notation
ccsd_energy = cc.energy(t1, t2, eris)
dtype = np.result_type(t1, t2)
if t3p2_ip_out is None:
t3p2_ip_out = np.zeros((nocc,nvir,nocc,nocc), dtype=dtype)
Wmbkj = t3p2_ip_out
if t3p2_ea_out is None:
t3p2_ea_out = np.zeros((nvir,nvir,nvir,nocc), dtype=dtype)
Wcbej = t3p2_ea_out
tmp_t3 = np.einsum('abif,kjcf->ijkabc', eris_vvov, t2)
tmp_t3 -= np.einsum('aimj,mkbc->ijkabc', eris_vooo, t2)
tmp_t3 = (tmp_t3 + tmp_t3.transpose(0,2,1,3,5,4)
+ tmp_t3.transpose(1,0,2,4,3,5)
+ tmp_t3.transpose(1,2,0,4,5,3)
+ tmp_t3.transpose(2,0,1,5,3,4)
+ tmp_t3.transpose(2,1,0,5,4,3))
eia = mo_e_o[:, None] - mo_e_v[None, :]
eijab = eia[:, None, :, None] + eia[None, :, None, :]
eijkabc = eijab[:, :, None, :, :, None] + eia[None, None, :, None, None, :]
tmp_t3 /= eijkabc
Ptmp_t3 = 2.*tmp_t3 - tmp_t3.transpose(1,0,2,3,4,5) - tmp_t3.transpose(2,1,0,3,4,5)
pt1 = 0.5 * lib.einsum('jbkc,ijkabc->ia', 2.*ovov - ovov.transpose(0,3,2,1), Ptmp_t3)
tmp = 0.5 * lib.einsum('ijkabc,ia->jkbc', Ptmp_t3, fov)
pt2 = tmp + tmp.transpose(1,0,3,2)
# b\ / \ /
# /\---\ / \ /
# i\/a d\/j k\/c
# ------------------
tmp = lib.einsum('ijkabc,iadb->jkdc', Ptmp_t3, ovvv)
pt2 += (tmp + tmp.transpose(1,0,3,2))
# m\ / \ /
# /\---\ / \ /
# i\/a j\/b k\/c
# ------------------
tmp = lib.einsum('ijkabc,iajm->mkbc', Ptmp_t3, eris.ovoo)
pt2 -= (tmp + tmp.transpose(1,0,3,2))
eia = mo_e_o[:, None] - mo_e_v[None, :]
eijab = eia[:, None, :, None] + eia[None, :, None, :]
pt1 /= eia
pt2 /= eijab
pt1 += t1
pt2 += t2
Wmbkj += lib.einsum('ijkabc,mcia->mbkj', Ptmp_t3, ovov)
Wcbej += -1.0*lib.einsum('ijkabc,iake->cbej', Ptmp_t3, ovov)
delta_ccsd_energy = cc.energy(pt1, pt2, eris) - ccsd_energy
logger.info(cc, 'CCSD energy T3[2] correction : %14.8e', delta_ccsd_energy)
return delta_ccsd_energy, pt1, pt2, Wmbkj, Wcbej
