# Copyright 2014-2022 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: Abdelrahman Ahmed <>
# Samragni Banerjee <samragnibanerjee4@gmail.com>
# James Serna <jamcar456@gmail.com>
# Terrence Stahl <>
# Alexander Sokolov <alexander.y.sokolov@gmail.com>
#
'''
Restricted algebraic diagrammatic construction
'''
import numpy as np
import pyscf.ao2mo as ao2mo
from pyscf import lib
from pyscf.lib import logger
from pyscf.adc import radc_ao2mo
from pyscf.adc import dfadc
from pyscf import __config__
from pyscf import df
from pyscf import symm
import h5py
import tempfile
[docs]
def compute_amplitudes_energy(myadc, eris, verbose=None):
t1, t2, myadc.imds.t2_1_vvvv = myadc.compute_amplitudes(eris)
e_corr = myadc.compute_energy(t2, eris)
return e_corr, t1, t2
[docs]
def compute_amplitudes(myadc, eris):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(myadc.stdout, myadc.verbose)
if myadc.method not in ("adc(2)", "adc(2)-x", "adc(3)"):
raise NotImplementedError(myadc.method)
nocc = myadc._nocc
nvir = myadc._nvir
eris_oooo = eris.oooo
eris_ovoo = eris.ovoo
eris_oovv = eris.oovv
eris_ovvo = eris.ovvo
# Compute first-order doubles t2 (tijab)
v2e_oovv = eris_ovvo[:].transpose(0,3,1,2).copy()
e = myadc.mo_energy
d_ij = e[:nocc][:,None] + e[:nocc]
d_ab = e[nocc:][:,None] + e[nocc:]
D2 = d_ij.reshape(-1,1) - d_ab.reshape(-1)
D2 = D2.reshape((nocc,nocc,nvir,nvir))
D1 = e[:nocc][:None].reshape(-1,1) - e[nocc:].reshape(-1)
D1 = D1.reshape((nocc,nvir))
t2_1 = v2e_oovv/D2
h5cache_t2 = _create_t2_h5cache()
if not isinstance(eris.oooo, np.ndarray):
t2_1 = h5cache_t2.create_dataset('t2_1', data=t2_1)
del v2e_oovv
del D2
cput0 = log.timer_debug1("Completed t2_1 amplitude calculation", *cput0)
t1_2 = None
if myadc.approx_trans_moments is False or myadc.method == "adc(3)":
# Compute second-order singles t1 (tij)
t1_2 = np.zeros((nocc,nvir))
if isinstance(eris.ovvv, type(None)):
chnk_size = radc_ao2mo.calculate_chunk_size(myadc)
a = 0
for p in range(0,nocc,chnk_size):
eris_ovvv = dfadc.get_ovvv_df(
myadc, eris.Lov, eris.Lvv, p, chnk_size).reshape(-1,nvir,nvir,nvir)
k = eris_ovvv.shape[0]
t1_2 += 1.5*lib.einsum('kdac,ikcd->ia',eris_ovvv,t2_1[:,a:a+k],optimize=True)
t1_2 -= 0.5*lib.einsum('kdac,kicd->ia',eris_ovvv,t2_1[a:a+k,:],optimize=True)
t1_2 -= 0.5*lib.einsum('kcad,ikcd->ia',eris_ovvv,t2_1[:,a:a+k],optimize=True)
t1_2 += 0.5*lib.einsum('kcad,kicd->ia',eris_ovvv,t2_1[a:a+k,:],optimize=True)
del eris_ovvv
a += k
else :
eris_ovvv = radc_ao2mo.unpack_eri_1(eris.ovvv, nvir)
t1_2 += 1.5*lib.einsum('kdac,ikcd->ia',eris_ovvv,t2_1,optimize=True)
t1_2 -= 0.5*lib.einsum('kdac,kicd->ia',eris_ovvv,t2_1,optimize=True)
t1_2 -= 0.5*lib.einsum('kcad,ikcd->ia',eris_ovvv,t2_1,optimize=True)
t1_2 += 0.5*lib.einsum('kcad,kicd->ia',eris_ovvv,t2_1,optimize=True)
del eris_ovvv
t1_2 -= 1.5*lib.einsum('lcki,klac->ia',eris_ovoo,t2_1[:],optimize=True)
t1_2 += 0.5*lib.einsum('lcki,lkac->ia',eris_ovoo,t2_1[:],optimize=True)
t1_2 -= 0.5*lib.einsum('kcli,lkac->ia',eris_ovoo,t2_1[:],optimize=True)
t1_2 += 0.5*lib.einsum('kcli,klac->ia',eris_ovoo,t2_1[:],optimize=True)
t1_2 = t1_2/D1
cput0 = log.timer_debug1("Completed t1_2 amplitude calculation", *cput0)
t2_2 = None
t1_3 = None
t2_1_vvvv = None
if (myadc.method == "adc(2)-x" and myadc.approx_trans_moments is False) or (myadc.method == "adc(3)"):
# Compute second-order doubles t2 (tijab)
eris_oooo = eris.oooo
eris_ovvo = eris.ovvo
if isinstance(eris.vvvv, np.ndarray):
eris_vvvv = eris.vvvv
temp = t2_1.reshape(nocc*nocc,nvir*nvir)
t2_1_vvvv = np.dot(temp,eris_vvvv.T).reshape(nocc,nocc,nvir,nvir)
elif isinstance(eris.vvvv, list):
t2_1_vvvv = contract_ladder(myadc,t2_1[:],eris.vvvv)
else:
t2_1_vvvv = contract_ladder(myadc,t2_1[:],eris.Lvv)
if not isinstance(eris.oooo, np.ndarray):
t2_1_vvvv = h5cache_t2.create_dataset('t2_1_vvvv', data=t2_1_vvvv)
t2_2 = t2_1_vvvv[:].copy()
t2_2 += lib.einsum('kilj,klab->ijab',eris_oooo,t2_1[:],optimize=True)
t2_2 += 2 * lib.einsum('kcbj,kica->ijab',eris_ovvo,t2_1[:],optimize=True)
t2_2 -= lib.einsum('kcbj,ikca->ijab',eris_ovvo,t2_1[:],optimize=True)
t2_2 -= lib.einsum('kjbc,ikac->ijab',eris_oovv,t2_1[:],optimize=True)
t2_2 -= lib.einsum('kibc,kjac->ijab',eris_oovv,t2_1[:],optimize=True)
t2_2 -= lib.einsum('kjac,ikcb->ijab',eris_oovv,t2_1[:],optimize=True)
t2_2 += 2 * lib.einsum('kcai,kjcb->ijab',eris_ovvo,t2_1[:],optimize=True)
t2_2 -= lib.einsum('kcai,jkcb->ijab',eris_ovvo,t2_1[:],optimize=True)
t2_2 -= lib.einsum('kiac,kjcb->ijab',eris_oovv,t2_1[:],optimize=True)
D2 = d_ij.reshape(-1,1) - d_ab.reshape(-1)
D2 = D2.reshape((nocc,nocc,nvir,nvir))
t2_2 = t2_2/D2
if not isinstance(eris.oooo, np.ndarray):
t2_2 = h5cache_t2.create_dataset('t2_2', data=t2_2)
del D2
cput0 = log.timer_debug1("Completed t2_2 amplitude calculation", *cput0)
if (myadc.method == "adc(3)" and myadc.approx_trans_moments is False):
eris_ovoo = eris.ovoo
t1_3 = lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
t1_3 -= lib.einsum('d,liad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
t1_3 += lib.einsum('d,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
t1_3 -= lib.einsum('l,ilad,ld->ia',e[:nocc],t2_1[:], t1_2,optimize=True)
t1_3 += lib.einsum('l,liad,ld->ia',e[:nocc],t2_1[:], t1_2,optimize=True)
t1_3 -= lib.einsum('l,ilad,ld->ia',e[:nocc],t2_1[:],t1_2,optimize=True)
t1_3 += 0.5*lib.einsum('a,ilad,ld->ia',e[nocc:],t2_1[:], t1_2,optimize=True)
t1_3 -= 0.5*lib.einsum('a,liad,ld->ia',e[nocc:],t2_1[:], t1_2,optimize=True)
t1_3 += 0.5*lib.einsum('a,ilad,ld->ia',e[nocc:],t2_1[:],t1_2,optimize=True)
t1_3 -= 0.5*lib.einsum('i,ilad,ld->ia',e[:nocc],t2_1[:], t1_2,optimize=True)
t1_3 += 0.5*lib.einsum('i,liad,ld->ia',e[:nocc],t2_1[:], t1_2,optimize=True)
t1_3 -= 0.5*lib.einsum('i,ilad,ld->ia',e[:nocc],t2_1[:],t1_2,optimize=True)
t1_3 += lib.einsum('ld,iadl->ia',t1_2,eris_ovvo,optimize=True)
t1_3 -= lib.einsum('ld,ladi->ia',t1_2,eris_ovvo,optimize=True)
t1_3 += lib.einsum('ld,iadl->ia',t1_2,eris_ovvo,optimize=True)
t1_3 += lib.einsum('ld,ldai->ia',t1_2,eris_ovvo ,optimize=True)
t1_3 -= lib.einsum('ld,liad->ia',t1_2,eris_oovv ,optimize=True)
t1_3 += lib.einsum('ld,ldai->ia',t1_2,eris_ovvo,optimize=True)
t1_3 -= 0.5*lib.einsum('lmad,mdli->ia',t2_2[:],eris_ovoo,optimize=True)
t1_3 += 0.5*lib.einsum('mlad,mdli->ia',t2_2[:],eris_ovoo,optimize=True)
t1_3 += 0.5*lib.einsum('lmad,ldmi->ia',t2_2[:],eris_ovoo,optimize=True)
t1_3 -= 0.5*lib.einsum('mlad,ldmi->ia',t2_2[:],eris_ovoo,optimize=True)
t1_3 -= lib.einsum('lmad,mdli->ia',t2_2[:],eris_ovoo,optimize=True)
if isinstance(eris.ovvv, type(None)):
chnk_size = radc_ao2mo.calculate_chunk_size(myadc)
a = 0
for p in range(0,nocc,chnk_size):
eris_ovvv = dfadc.get_ovvv_df(
myadc, eris.Lov, eris.Lvv, p, chnk_size).reshape(-1,nvir,nvir,nvir)
k = eris_ovvv.shape[0]
t1_3 += 0.5*lib.einsum('ilde,lead->ia', t2_2[:,a:a+k],eris_ovvv,optimize=True)
t1_3 -= 0.5*lib.einsum('lide,lead->ia', t2_2[a:a+k],eris_ovvv,optimize=True)
t1_3 -= 0.5*lib.einsum('ilde,ldae->ia', t2_2[:,a:a+k],eris_ovvv,optimize=True)
t1_3 += 0.5*lib.einsum('lide,ldae->ia', t2_2[a:a+k],eris_ovvv,optimize=True)
t1_3 -= lib.einsum('ildf,mefa,lmde->ia',
t2_1[:], eris_ovvv, t2_1[:,a:a+k] ,optimize=True)
t1_3 += lib.einsum('ildf,mefa,mlde->ia',
t2_1[:], eris_ovvv, t2_1[a:a+k] ,optimize=True)
t1_3 += lib.einsum('lidf,mefa,lmde->ia',
t2_1[:], eris_ovvv, t2_1[:,a:a+k] ,optimize=True)
t1_3 -= lib.einsum('lidf,mefa,mlde->ia',
t2_1[:], eris_ovvv, t2_1[a:a+k] ,optimize=True)
t1_3 += lib.einsum('ildf,mafe,lmde->ia',
t2_1[:], eris_ovvv, t2_1[:,a:a+k] ,optimize=True)
t1_3 -= lib.einsum('ildf,mafe,mlde->ia',
t2_1[:], eris_ovvv, t2_1[a:a+k] ,optimize=True)
t1_3 -= lib.einsum('lidf,mafe,lmde->ia',
t2_1[:], eris_ovvv, t2_1[:,a:a+k] ,optimize=True)
t1_3 += lib.einsum('lidf,mafe,mlde->ia',
t2_1[:], eris_ovvv, t2_1[a:a+k] ,optimize=True)
t1_3 += lib.einsum('ilfd,mefa,mled->ia',
t2_1[:],eris_ovvv, t2_1[a:a+k],optimize=True)
t1_3 -= lib.einsum('ilfd,mafe,mled->ia',
t2_1[:],eris_ovvv, t2_1[a:a+k],optimize=True)
t1_3 += 0.5*lib.einsum('ilaf,mefd,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:,a:a+k],optimize=True)
t1_3 -= 0.5*lib.einsum('ilaf,mefd,mlde->ia',
t2_1[:],eris_ovvv,t2_1[a:a+k],optimize=True)
t1_3 -= 0.5*lib.einsum('liaf,mefd,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:,a:a+k],optimize=True)
t1_3 += 0.5*lib.einsum('liaf,mefd,mlde->ia',
t2_1[:],eris_ovvv,t2_1[a:a+k],optimize=True)
t1_3 -= 0.5*lib.einsum('ilaf,mdfe,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:,a:a+k],optimize=True)
t1_3 += 0.5*lib.einsum('ilaf,mdfe,mlde->ia',
t2_1[:],eris_ovvv,t2_1[a:a+k],optimize=True)
t1_3 += 0.5*lib.einsum('liaf,mdfe,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:,a:a+k],optimize=True)
t1_3 -= 0.5*lib.einsum('liaf,mdfe,mlde->ia',
t2_1[:],eris_ovvv,t2_1[a:a+k],optimize=True)
t1_3[a:a+k] += 0.5*lib.einsum('lmdf,iaef,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.5*lib.einsum('lmdf,iaef,mlde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.5*lib.einsum('mldf,iaef,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += 0.5*lib.einsum('mldf,iaef,mlde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.5*lib.einsum('lmdf,ifea,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += 0.5*lib.einsum('lmdf,ifea,mlde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += 0.5*lib.einsum('mldf,ifea,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.5*lib.einsum('mldf,ifea,mlde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += lib.einsum('mlfd,iaef,mled->ia',t2_1[:],
eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= lib.einsum('mlfd,ifea,mled->ia',t2_1[:],
eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.25*lib.einsum('lmef,iedf,lmad->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += 0.25*lib.einsum('lmef,iedf,mlad->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += 0.25*lib.einsum('mlef,iedf,lmad->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.25*lib.einsum('mlef,iedf,mlad->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += 0.25*lib.einsum('lmef,ifde,lmad->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.25*lib.einsum('lmef,ifde,mlad->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.25*lib.einsum('mlef,ifde,lmad->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += 0.25*lib.einsum('mlef,ifde,mlad->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('ilaf,mefd,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:,a:a+k],optimize=True)
t1_3 -= 0.5*lib.einsum('ilaf,mefd,mlde->ia',
t2_1[:],eris_ovvv,t2_1[a:a+k],optimize=True)
t1_3 -= 0.5*lib.einsum('ilaf,mdfe,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:,a:a+k],optimize=True)
t1_3 += 0.5*lib.einsum('ilaf,mdfe,mlde->ia',
t2_1[:],eris_ovvv,t2_1[a:a+k],optimize=True)
t1_3 -= lib.einsum('ildf,mafe,mlde->ia',t2_1[:],eris_ovvv,t2_1[a:a+k],optimize=True)
t1_3 += lib.einsum('ilaf,mefd,mled->ia',t2_1[:],eris_ovvv,t2_1[a:a+k],optimize=True)
t1_3[a:a+k] += 0.5*lib.einsum('lmdf,iaef,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.5*lib.einsum('lmdf,iaef,mlde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= 0.5*lib.einsum('mldf,iaef,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += 0.5*lib.einsum('mldf,iaef,mlde->ia',
t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] += lib.einsum('lmdf,iaef,lmde->ia',t2_1[:],
eris_ovvv,t2_1[:],optimize=True)
t1_3[a:a+k] -= lib.einsum('lmef,iedf,lmad->ia',t2_1[:],
eris_ovvv,t2_1[:],optimize=True)
t1_3 += lib.einsum('ilde,lead->ia',t2_2[:,a:a+k],eris_ovvv,optimize=True)
t1_3 -= lib.einsum('ildf,mefa,lmde->ia',
t2_1[:],eris_ovvv, t2_1[:,a:a+k],optimize=True)
t1_3 += lib.einsum('lidf,mefa,lmde->ia',
t2_1[:],eris_ovvv, t2_1[:,a:a+k],optimize=True)
t1_3 += lib.einsum('ilfd,mefa,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:,a:a+k] ,optimize=True)
t1_3 -= lib.einsum('ilfd,mefa,mlde->ia',
t2_1[:],eris_ovvv,t2_1[a:a+k] ,optimize=True)
t1_3 += lib.einsum('ilaf,mefd,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:,a:a+k],optimize=True)
t1_3 -= lib.einsum('liaf,mefd,lmde->ia',
t2_1[:],eris_ovvv,t2_1[:,a:a+k],optimize=True)
del eris_ovvv
a += k
else :
eris_ovvv = radc_ao2mo.unpack_eri_1(eris.ovvv, nvir)
t1_3 += 0.5*lib.einsum('ilde,lead->ia', t2_2[:],eris_ovvv,optimize=True)
t1_3 -= 0.5*lib.einsum('lide,lead->ia', t2_2[:],eris_ovvv,optimize=True)
t1_3 -= 0.5*lib.einsum('ilde,ldae->ia', t2_2[:],eris_ovvv,optimize=True)
t1_3 += 0.5*lib.einsum('lide,ldae->ia', t2_2[:],eris_ovvv,optimize=True)
t1_3 -= lib.einsum('ildf,mefa,lmde->ia',t2_1[:], eris_ovvv, t2_1[:] ,optimize=True)
t1_3 += lib.einsum('ildf,mefa,mlde->ia',t2_1[:], eris_ovvv, t2_1[:] ,optimize=True)
t1_3 += lib.einsum('lidf,mefa,lmde->ia',t2_1[:], eris_ovvv, t2_1[:] ,optimize=True)
t1_3 -= lib.einsum('lidf,mefa,mlde->ia',t2_1[:], eris_ovvv, t2_1[:] ,optimize=True)
t1_3 += lib.einsum('ildf,mafe,lmde->ia',t2_1[:], eris_ovvv, t2_1[:] ,optimize=True)
t1_3 -= lib.einsum('ildf,mafe,mlde->ia',t2_1[:], eris_ovvv, t2_1[:] ,optimize=True)
t1_3 -= lib.einsum('lidf,mafe,lmde->ia',t2_1[:], eris_ovvv, t2_1[:] ,optimize=True)
t1_3 += lib.einsum('lidf,mafe,mlde->ia',t2_1[:], eris_ovvv, t2_1[:] ,optimize=True)
t1_3 += lib.einsum('ilfd,mefa,mled->ia', t2_1[:],eris_ovvv, t2_1[:],optimize=True)
t1_3 -= lib.einsum('ilfd,mafe,mled->ia', t2_1[:],eris_ovvv, t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('ilaf,mefd,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('ilaf,mefd,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('liaf,mefd,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('liaf,mefd,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('ilaf,mdfe,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('ilaf,mdfe,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('liaf,mdfe,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('liaf,mdfe,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('lmdf,iaef,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('lmdf,iaef,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('mldf,iaef,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('mldf,iaef,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('lmdf,ifea,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('lmdf,ifea,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('mldf,ifea,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('mldf,ifea,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += lib.einsum('mlfd,iaef,mled->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= lib.einsum('mlfd,ifea,mled->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.25*lib.einsum('lmef,iedf,lmad->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.25*lib.einsum('lmef,iedf,mlad->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.25*lib.einsum('mlef,iedf,lmad->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.25*lib.einsum('mlef,iedf,mlad->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.25*lib.einsum('lmef,ifde,lmad->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.25*lib.einsum('lmef,ifde,mlad->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.25*lib.einsum('mlef,ifde,lmad->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.25*lib.einsum('mlef,ifde,mlad->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('ilaf,mefd,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('ilaf,mefd,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('ilaf,mdfe,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('ilaf,mdfe,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= lib.einsum('ildf,mafe,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += lib.einsum('ilaf,mefd,mled->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('lmdf,iaef,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('lmdf,iaef,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('mldf,iaef,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('mldf,iaef,mlde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += lib.einsum('lmdf,iaef,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= lib.einsum('lmef,iedf,lmad->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 += lib.einsum('ilde,lead->ia',t2_2[:],eris_ovvv,optimize=True)
t1_3 -= lib.einsum('ildf,mefa,lmde->ia',t2_1[:],eris_ovvv, t2_1[:],optimize=True)
t1_3 += lib.einsum('lidf,mefa,lmde->ia',t2_1[:],eris_ovvv, t2_1[:],optimize=True)
t1_3 += lib.einsum('ilfd,mefa,lmde->ia',t2_1[:],eris_ovvv,t2_1[:] ,optimize=True)
t1_3 -= lib.einsum('ilfd,mefa,mlde->ia',t2_1[:],eris_ovvv,t2_1[:] ,optimize=True)
t1_3 += lib.einsum('ilaf,mefd,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
t1_3 -= lib.einsum('liaf,mefd,lmde->ia',t2_1[:],eris_ovvv,t2_1[:],optimize=True)
del eris_ovvv
t1_3 += 0.25*lib.einsum('inde,lamn,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.25*lib.einsum('inde,lamn,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.25*lib.einsum('nide,lamn,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.25*lib.einsum('nide,lamn,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.25*lib.einsum('inde,maln,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.25*lib.einsum('inde,maln,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.25*lib.einsum('nide,maln,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.25*lib.einsum('nide,maln,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('inde,lamn,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('inad,lemn,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('inad,lemn,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('niad,lemn,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('niad,lemn,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('inad,meln,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('inad,meln,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('niad,meln,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('niad,meln,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('inad,lemn,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('niad,lemn,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('inad,meln,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('niad,meln,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('inad,lemn,lmed->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('inad,meln,mled->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('inad,lemn,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('inad,lemn,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('inad,meln,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('inad,meln,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('lnde,ianm,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('lnde,ianm,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('nlde,ianm,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('nlde,ianm,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('lnde,naim,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('lnde,naim,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5 * lib.einsum('nlde,naim,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5 * lib.einsum('nlde,naim,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= lib.einsum('nled,ianm,mled->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('nled,naim,mled->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('lnde,ianm,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('lnde,ianm,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += 0.5*lib.einsum('nlde,ianm,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= 0.5*lib.einsum('nlde,ianm,mlde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= lib.einsum('lnde,ianm,lmde->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= lib.einsum('lnde,ienm,lmad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('lnde,ienm,mlad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('nlde,ienm,lmad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= lib.einsum('nlde,ienm,mlad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('lnde,neim,lmad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= lib.einsum('lnde,neim,mlad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= lib.einsum('nlde,neim,lmad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('nlde,neim,mlad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('lnde,neim,lmad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= lib.einsum('lnde,neim,mlad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('nled,ienm,mlad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= lib.einsum('nled,neim,mlad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('lned,ienm,lmad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 -= lib.einsum('lnde,neim,mlad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 += lib.einsum('nlde,neim,mlad->ia',t2_1[:],eris_ovoo,t2_1[:],optimize=True)
t1_3 = t1_3/D1
cput0 = log.timer_debug1("Completed amplitude calculation", *cput0)
t1 = (t1_2, t1_3)
t2 = (t2_1, t2_2)
return t1, t2, t2_1_vvvv
[docs]
def compute_energy(myadc, t2, eris):
if myadc.method not in ("adc(2)", "adc(2)-x", "adc(3)"):
raise NotImplementedError(myadc.method)
eris_ovvo = eris.ovvo
t2_new = t2[0][:].copy()
if (myadc.method == "adc(3)"):
t2_new += t2[1][:]
#Compute MPn correlation energy
e_mp = 2 * lib.einsum('ijab,iabj', t2_new, eris_ovvo,optimize=True)
e_mp -= lib.einsum('ijab,ibaj', t2_new, eris_ovvo,optimize=True)
logger.info(myadc, "Reference correlation energy (doubles): %.8f", e_mp)
del t2_new
return e_mp
[docs]
def contract_ladder(myadc,t_amp,vvvv):
nocc = myadc._nocc
nvir = myadc._nvir
t_amp = np.ascontiguousarray(t_amp.reshape(nocc*nocc,nvir*nvir).T)
t = np.zeros((nvir,nvir, nocc*nocc))
chnk_size = radc_ao2mo.calculate_chunk_size(myadc)
a = 0
if isinstance(vvvv, list):
for dataset in vvvv:
k = dataset.shape[0]
dataset = dataset[:].reshape(-1,nvir*nvir)
t[a:a+k] = np.dot(dataset,t_amp).reshape(-1,nvir,nocc*nocc)
a += k
elif getattr(myadc, 'with_df', None):
for p in range(0,nvir,chnk_size):
vvvv_p = dfadc.get_vvvv_df(myadc, vvvv, p, chnk_size)
k = vvvv_p.shape[0]
vvvv_p = vvvv_p.reshape(-1,nvir*nvir)
t[a:a+k] = np.dot(vvvv_p,t_amp).reshape(-1,nvir,nocc*nocc)
del vvvv_p
a += k
else:
raise Exception("Unknown vvvv type")
del t_amp
t = np.ascontiguousarray(t.transpose(2,0,1)).reshape(nocc, nocc, nvir, nvir)
return t
def _create_t2_h5cache():
'''Create an unclosed and unlinked h5 temporary file to cache t2 data so as
to pass t2 between iterations. This is not a good practice though. Use this
as a temporary workaround before figuring out a better solution to handle
big t2 amplitudes.
'''
tmpfile = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
return h5py.File(tmpfile.name, 'w')
