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eom_uccsd.py
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eom_uccsd.py
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#!/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>
# James D. McClain
# Jason Yu
# Shining Sun
# Mario Motta
# Chong Sun
#
import time
import numpy as np
from pyscf import lib
from pyscf.lib import logger
from pyscf import ao2mo
from pyscf.cc import ccsd
from pyscf.cc import uccsd
from pyscf.cc import eom_rccsd
from pyscf.cc import uintermediates
########################################
# EOM-IP-CCSD
########################################
def vector_to_amplitudes_ip(vector, nmo, nocc):
'''For spin orbitals'''
nocca, noccb = nocc
nmoa, nmob = nmo
nvira, nvirb = nmoa-nocca, nmob-noccb
sizes = (nocca, noccb, nocca*(nocca-1)//2*nvira, noccb*nocca*nvira,
nocca*noccb*nvirb, noccb*(noccb-1)//2*nvirb)
sections = np.cumsum(sizes[:-1])
r1a, r1b, r2a, r2baa, r2abb, r2b = np.split(vector, sections)
r2a = r2a.reshape(nocca*(nocca-1)//2,nvira)
r2b = r2b.reshape(noccb*(noccb-1)//2,nvirb)
r2baa = r2baa.reshape(noccb,nocca,nvira).copy()
r2abb = r2abb.reshape(nocca,noccb,nvirb).copy()
idxa = np.tril_indices(nocca, -1)
idxb = np.tril_indices(noccb, -1)
r2aaa = np.zeros((nocca,nocca,nvira), vector.dtype)
r2bbb = np.zeros((noccb,noccb,nvirb), vector.dtype)
r2aaa[idxa[0],idxa[1]] = r2a
r2aaa[idxa[1],idxa[0]] =-r2a
r2bbb[idxb[0],idxb[1]] = r2b
r2bbb[idxb[1],idxb[0]] =-r2b
r1 = (r1a.copy(), r1b.copy())
r2 = (r2aaa, r2baa, r2abb, r2bbb)
return r1, r2
def amplitudes_to_vector_ip(r1, r2):
'''For spin orbitals'''
r1a, r1b = r1
r2aaa, r2baa, r2abb, r2bbb = r2
nocca, noccb, nvirb = r2abb.shape
idxa = np.tril_indices(nocca, -1)
idxb = np.tril_indices(noccb, -1)
return np.hstack((r1a, r1b,
r2aaa[idxa].ravel(), r2baa.ravel(),
r2abb.ravel(), r2bbb[idxb].ravel()))
def spatial2spin_ip(r1, r2, orbspin=None):
'''Convert R1/R2 of spatial orbital representation to R1/R2 of
spin-orbital representation
'''
r1a, r1b = r1
r2aaa, r2baa, r2abb, r2bbb = r2
nocc_a, nvir_a = r2aaa.shape[1:]
nocc_b, nvir_b = r2bbb.shape[1:]
if orbspin is None:
orbspin = np.zeros((nocc_a+nvir_a)*2, dtype=int)
orbspin[1::2] = 1
nocc = nocc_a + nocc_b
nvir = nvir_a + nvir_b
idxoa = np.where(orbspin[:nocc] == 0)[0]
idxob = np.where(orbspin[:nocc] == 1)[0]
idxva = np.where(orbspin[nocc:] == 0)[0]
idxvb = np.where(orbspin[nocc:] == 1)[0]
r1 = np.zeros((nocc), dtype=r1a.dtype)
r1[idxoa] = r1a
r1[idxob] = r1b
r2 = np.zeros((nocc**2, nvir), dtype=r2aaa.dtype)
idxoaa = idxoa[:,None] * nocc + idxoa
idxoab = idxoa[:,None] * nocc + idxob
idxoba = idxob[:,None] * nocc + idxoa
idxobb = idxob[:,None] * nocc + idxob
#idxvaa = idxva[:,None] * nvir + idxva
#idxvab = idxva[:,None] * nvir + idxvb
#idxvba = idxvb[:,None] * nvir + idxva
#idxvbb = idxvb[:,None] * nvir + idxvb
r2aaa = r2aaa.reshape(nocc_a*nocc_a, nvir_a)
r2baa = r2baa.reshape(nocc_b*nocc_a, nvir_a)
r2abb = r2abb.reshape(nocc_a*nocc_b, nvir_b)
r2bbb = r2bbb.reshape(nocc_b*nocc_b, nvir_b)
lib.takebak_2d(r2, r2aaa, idxoaa.ravel(), idxva.ravel())
lib.takebak_2d(r2, r2baa, idxoba.ravel(), idxva.ravel())
lib.takebak_2d(r2, r2abb, idxoab.ravel(), idxvb.ravel())
lib.takebak_2d(r2, r2bbb, idxobb.ravel(), idxvb.ravel())
r2aba = -r2baa
r2bab = -r2abb
lib.takebak_2d(r2, r2aba, idxoab.T.ravel(), idxva.ravel())
lib.takebak_2d(r2, r2bab, idxoba.T.ravel(), idxvb.ravel())
return r1, r2.reshape(nocc, nocc, nvir)
def spin2spatial_ip(r1, r2, orbspin):
nocc, nvir = r2.shape[1:]
idxoa = np.where(orbspin[:nocc] == 0)[0]
idxob = np.where(orbspin[:nocc] == 1)[0]
idxva = np.where(orbspin[nocc:] == 0)[0]
idxvb = np.where(orbspin[nocc:] == 1)[0]
nocc_a = len(idxoa)
nocc_b = len(idxob)
nvir_a = len(idxva)
nvir_b = len(idxvb)
r1a = r1[idxoa]
r1b = r1[idxob]
idxoaa = idxoa[:,None] * nocc + idxoa
idxoab = idxoa[:,None] * nocc + idxob
idxoba = idxob[:,None] * nocc + idxoa
idxobb = idxob[:,None] * nocc + idxob
#idxvaa = idxva[:,None] * nvir + idxva
#idxvab = idxva[:,None] * nvir + idxvb
#idxvba = idxvb[:,None] * nvir + idxva
#idxvbb = idxvb[:,None] * nvir + idxvb
r2 = r2.reshape(nocc**2, nvir)
r2aaa = lib.take_2d(r2, idxoaa.ravel(), idxva.ravel())
r2baa = lib.take_2d(r2, idxoba.ravel(), idxva.ravel())
r2abb = lib.take_2d(r2, idxoab.ravel(), idxvb.ravel())
r2bbb = lib.take_2d(r2, idxobb.ravel(), idxvb.ravel())
r2aaa = r2aaa.reshape(nocc_a, nocc_a, nvir_a)
r2baa = r2baa.reshape(nocc_b, nocc_a, nvir_a)
r2abb = r2abb.reshape(nocc_a, nocc_b, nvir_b)
r2bbb = r2bbb.reshape(nocc_b, nocc_b, nvir_b)
return [r1a, r1b], [r2aaa, r2baa, r2abb, r2bbb]
def ipccsd_matvec(eom, vector, imds=None, diag=None):
'''For spin orbitals
R2 operators of the form s_{ij}^{ b}, i.e. indices jb are coupled.'''
# Ref: Tu, Wang, and Li, J. Chem. Phys. 136, 174102 (2012) Eqs.(8)-(9)
if imds is None: imds = eom.make_imds()
t1, t2 = imds.t1, imds.t2
t1a, t1b = t1
t2aa, t2ab, t2bb = t2
nocca, noccb, nvira, nvirb = t2ab.shape
nmoa, nmob = nocca+nvira, noccb+nvirb
r1, r2 = vector_to_amplitudes_ip(vector, (nmoa,nmob), (nocca,noccb))
r1a, r1b = r1
r2aaa, r2baa, r2abb, r2bbb = r2
#Foo, Fov, and Wooov
Hr1a = np.einsum('me,mie->i', imds.Fov, r2aaa)
Hr1a -= np.einsum('ME,iME->i', imds.FOV, r2abb)
Hr1b = np.einsum('ME,MIE->I', imds.FOV, r2bbb)
Hr1b -= np.einsum('me,Ime->I', imds.Fov, r2baa)
Hr1a += -np.einsum('mi,m->i', imds.Foo, r1a)
Hr1b += -np.einsum('MI,M->I', imds.FOO, r1b)
Hr1a += -0.5*np.einsum('nime,mne->i', imds.Wooov, r2aaa)
Hr1b += np.einsum('NIme,Nme->I', imds.WOOov, r2baa)
Hr1b += -0.5*np.einsum('NIME,MNE->I', imds.WOOOV, r2bbb)
Hr1a += np.einsum('niME,nME->i', imds.WooOV, r2abb)
# Fvv term
Hr2aaa = lib.einsum('be,ije->ijb', imds.Fvv, r2aaa)
Hr2abb = lib.einsum('BE,iJE->iJB', imds.FVV, r2abb)
Hr2bbb = lib.einsum('BE,IJE->IJB', imds.FVV, r2bbb)
Hr2baa = lib.einsum('be,Ije->Ijb', imds.Fvv, r2baa)
# Foo term
tmpa = lib.einsum('mi,mjb->ijb', imds.Foo, r2aaa)
Hr2aaa -= tmpa - tmpa.transpose((1,0,2))
Hr2abb -= lib.einsum('mi,mJB->iJB', imds.Foo, r2abb)
Hr2abb -= lib.einsum('MJ,iMB->iJB', imds.FOO, r2abb)
Hr2baa -= lib.einsum('MI,Mjb->Ijb', imds.FOO, r2baa)
Hr2baa -= lib.einsum('mj,Imb->Ijb', imds.Foo, r2baa)
tmpb = lib.einsum('MI,MJB->IJB', imds.FOO, r2bbb)
Hr2bbb -= tmpb - tmpb.transpose((1,0,2))
# Wovoo term
Hr2aaa -= np.einsum('mjbi,m->ijb', imds.Woovo, r1a)
Hr2abb += np.einsum('miBJ,m->iJB', imds.WooVO, r1a)
Hr2baa += np.einsum('MIbj,M->Ijb', imds.WOOvo, r1b)
Hr2bbb -= np.einsum('MJBI,M->IJB', imds.WOOVO, r1b)
# Woooo term
Hr2aaa += .5 * lib.einsum('minj,mnb->ijb', imds.Woooo, r2aaa)
Hr2abb += lib.einsum('miNJ,mNB->iJB', imds.WooOO, r2abb)
Hr2bbb += .5 * lib.einsum('MINJ,MNB->IJB', imds.WOOOO, r2bbb)
Hr2baa += lib.einsum('njMI,Mnb->Ijb', imds.WooOO, r2baa)
# Wovvo terms
tmp = lib.einsum('mebj,ime->ijb', imds.Wovvo, r2aaa)
tmp += lib.einsum('MEbj,iME->ijb', imds.WOVvo, r2abb)
Hr2aaa += tmp - tmp.transpose(1, 0, 2)
WooVV = -imds.WoVVo.transpose(0,3,2,1)
WOOvv = -imds.WOvvO.transpose(0,3,2,1)
Hr2abb += lib.einsum('MEBJ,iME->iJB', imds.WOVVO, r2abb)
Hr2abb += lib.einsum('meBJ,ime->iJB', imds.WovVO, r2aaa)
Hr2abb += -lib.einsum('miBE,mJE->iJB', WooVV, r2abb)
Hr2baa += lib.einsum('meaj,Ime->Ija', imds.Wovvo, r2baa)
Hr2baa += lib.einsum('MEaj,IME->Ija', imds.WOVvo, r2bbb)
Hr2baa += -lib.einsum('MIab,Mjb->Ija', WOOvv, r2baa)
tmp = lib.einsum('MEBJ,IME->IJB', imds.WOVVO, r2bbb)
tmp += lib.einsum('meBJ,Ime->IJB', imds.WovVO, r2baa)
Hr2bbb += tmp - tmp.transpose(1, 0, 2)
# T2 term
Hr2aaa -= 0.5 * lib.einsum('menf,mnf,jibe->ijb', imds.Wovov, r2aaa, t2aa)
Hr2aaa -= lib.einsum('meNF,mNF,jibe->ijb', imds.WovOV, r2abb, t2aa)
Hr2abb -= 0.5 * lib.einsum('menf,mnf,iJeB->iJB', imds.Wovov, r2aaa, t2ab)
Hr2abb -= lib.einsum('meNF,mNF,iJeB->iJB', imds.WovOV, r2abb, t2ab)
Hr2baa -= 0.5 * lib.einsum('MENF,MNF,jIbE->Ijb', imds.WOVOV, r2bbb, t2ab)
Hr2baa -= lib.einsum('nfME,Mnf,jIbE->Ijb', imds.WovOV, r2baa, t2ab)
Hr2bbb -= 0.5 * lib.einsum('MENF,MNF,JIBE->IJB', imds.WOVOV, r2bbb, t2bb)
Hr2bbb -= lib.einsum('nfME,Mnf,JIBE->IJB', imds.WovOV, r2baa, t2bb)
vector = amplitudes_to_vector_ip([Hr1a, Hr1b], [Hr2aaa, Hr2baa, Hr2abb, Hr2bbb])
return vector
def ipccsd_diag(eom, imds=None):
if imds is None: imds = eom.make_imds()
t1, t2 = imds.t1, imds.t2
t1a, t1b = t1
t2aa, t2ab, t2bb = t2
nocc_a, nvir_a = t1a.shape
nocc_b, nvir_b = t1b.shape
Hr1a = -np.diag(imds.Foo)
Hr1b = -np.diag(imds.FOO)
Fvv_diag = np.diag(imds.Fvv)
Foo_diag = np.diag(imds.Foo)
FOO_diag = np.diag(imds.FOO)
FVV_diag = np.diag(imds.FVV)
Woooo_slice = np.einsum('iijj->ij',imds.Woooo)
Wovvo_slice = np.einsum('iaai->ia',imds.Wovvo)
WooOO_slice = np.einsum('jjii->ij',imds.WooOO)
WOvvO_slice = np.einsum('iaai->ia',imds.WOvvO)
WooOO_slice_T = np.einsum('iijj->ij',imds.WooOO)
WoVVo_slice = np.einsum('iaai->ia',imds.WoVVo)
WOVVO_slice = np.einsum('jaaj->ja',imds.WOVVO)
WOOOO_slice = np.einsum('iijj->ij',imds.WOOOO)
Wovov_t2_dot = np.einsum('jaib,jiab->ija',imds.Wovov,t2aa)
WovOV_t2_dot = np.einsum('ibja,ijba->ija',imds.WovOV,t2ab)
WovOV_t2_dot_T = np.einsum('jaib,jiab->ija',imds.WovOV,t2ab)
WOVOV_t2_dot = np.einsum('jaib,jiab->ija',imds.WOVOV,t2bb)
Hr2aaa = Fvv_diag[None,None,:] - Foo_diag[:,None,None] - Foo_diag[None,:,None] \
+ Woooo_slice[:,:,None] + Wovvo_slice[:,None,:] + Wovvo_slice[None,:,:] \
- Wovov_t2_dot
Hr2baa = Fvv_diag[None,None,:] - FOO_diag[:,None,None] - Foo_diag[None,:,None] \
+ WooOO_slice[:,:,None] + WOvvO_slice[:,None,:] + Wovvo_slice[None,:,:] \
- WovOV_t2_dot_T
Hr2abb = FVV_diag[None,None,:] - Foo_diag[:,None,None] - FOO_diag[None,:,None] \
+ WooOO_slice_T[:,:,None] + WoVVo_slice[:,None,:] + WOVVO_slice[None,:,:] \
- WovOV_t2_dot
Hr2bbb = FVV_diag[None,None,:] - FOO_diag[:,None,None] - FOO_diag[None,:,None] \
+ WOOOO_slice[:,:,None] + WOVVO_slice[:,None,:] + WOVVO_slice[None,:,:] \
- WOVOV_t2_dot
vector = amplitudes_to_vector_ip([Hr1a, Hr1b], [Hr2aaa, Hr2baa, Hr2abb, Hr2bbb])
return vector
class EOMIP(eom_rccsd.EOMIP):
matvec = ipccsd_matvec
l_matvec = None
get_diag = ipccsd_diag
ipccsd_star = None
ccsd_star_contract = None
def __init__(self, cc):
eom_rccsd.EOMIP.__init__(self, cc)
self.nocc = cc.get_nocc()
self.nmo = cc.get_nmo()
def get_init_guess(self, nroots=1, koopmans=True, diag=None):
if koopmans:
nocca, noccb = self.nocc
idx = diag[:nocca+noccb].argsort()
else:
idx = diag.argsort()
size = self.vector_size()
dtype = getattr(diag, 'dtype', np.double)
nroots = min(nroots, size)
guess = []
for i in idx[:nroots]:
g = np.zeros(size, dtype)
g[i] = 1.0
guess.append(g)
return guess
def vector_to_amplitudes(self, vector, nmo=None, nocc=None):
if nmo is None: nmo = self.nmo
if nocc is None: nocc = self.nocc
return vector_to_amplitudes_ip(vector, nmo, nocc)
def amplitudes_to_vector(self, r1, r2):
return amplitudes_to_vector_ip(r1, r2)
def vector_size(self):
'''size of the vector based on spin-orbital basis'''
nocca, noccb = self.nocc
nmoa, nmob = self.nmo
nvira, nvirb = nmoa-nocca, nmob-noccb
return (nocca + noccb
+ nocca*(nocca-1)//2*nvira + noccb*nocca*nvira
+ nocca*noccb*nvirb + noccb*(noccb-1)//2*nvirb)
def make_imds(self, eris=None):
imds = _IMDS(self._cc, eris)
imds.make_ip()
return imds
########################################
# EOM-EA-CCSD
########################################
def vector_to_amplitudes_ea(vector, nmo, nocc):
nocca, noccb = nocc
nmoa, nmob = nmo
nvira, nvirb = nmoa-nocca, nmob-noccb
sizes = (nvira, nvirb, nocca*nvira*(nvira-1)//2, nocca*nvirb*nvira,
noccb*nvira*nvirb, noccb*nvirb*(nvirb-1)//2)
sections = np.cumsum(sizes[:-1])
r1a, r1b, r2a, r2aba, r2bab, r2b = np.split(vector, sections)
r2a = r2a.reshape(nocca,nvira*(nvira-1)//2)
r2b = r2b.reshape(noccb,nvirb*(nvirb-1)//2)
r2aba = r2aba.reshape(nocca,nvirb,nvira).copy()
r2bab = r2bab.reshape(noccb,nvira,nvirb).copy()
idxa = np.tril_indices(nvira, -1)
idxb = np.tril_indices(nvirb, -1)
r2aaa = np.zeros((nocca,nvira,nvira), vector.dtype)
r2bbb = np.zeros((noccb,nvirb,nvirb), vector.dtype)
r2aaa[:,idxa[0],idxa[1]] = r2a
r2aaa[:,idxa[1],idxa[0]] =-r2a
r2bbb[:,idxb[0],idxb[1]] = r2b
r2bbb[:,idxb[1],idxb[0]] =-r2b
r1 = (r1a.copy(), r1b.copy())
r2 = (r2aaa, r2aba, r2bab, r2bbb)
return r1, r2
def amplitudes_to_vector_ea(r1, r2):
r1a, r1b = r1
r2aaa, r2aba, r2bab, r2bbb = r2
nocca, nvirb, nvira = r2aba.shape
idxa = np.tril_indices(nvira, -1)
idxb = np.tril_indices(nvirb, -1)
return np.hstack((r1a, r1b,
r2aaa[:,idxa[0],idxa[1]].ravel(),
r2aba.ravel(), r2bab.ravel(),
r2bbb[:,idxb[0],idxb[1]].ravel()))
def spatial2spin_ea(r1, r2, orbspin=None):
'''Convert R1/R2 of spatial orbital representation to R1/R2 of
spin-orbital representation
'''
r1a, r1b = r1
r2aaa, r2aba, r2bab, r2bbb = r2
nocc_a, nvir_a = r2aaa.shape[:2]
nocc_b, nvir_b = r2bbb.shape[:2]
if orbspin is None:
orbspin = np.zeros((nocc_a+nvir_a)*2, dtype=int)
orbspin[1::2] = 1
nocc = nocc_a + nocc_b
nvir = nvir_a + nvir_b
idxoa = np.where(orbspin[:nocc] == 0)[0]
idxob = np.where(orbspin[:nocc] == 1)[0]
idxva = np.where(orbspin[nocc:] == 0)[0]
idxvb = np.where(orbspin[nocc:] == 1)[0]
r1 = np.zeros((nvir), dtype=r1a.dtype)
r1[idxva] = r1a
r1[idxvb] = r1b
r2 = np.zeros((nocc, nvir**2), dtype=r2aaa.dtype)
#idxoaa = idxoa[:,None] * nocc + idxoa
#idxoab = idxoa[:,None] * nocc + idxob
#idxoba = idxob[:,None] * nocc + idxoa
#idxobb = idxob[:,None] * nocc + idxob
idxvaa = idxva[:,None] * nvir + idxva
idxvab = idxva[:,None] * nvir + idxvb
idxvba = idxvb[:,None] * nvir + idxva
idxvbb = idxvb[:,None] * nvir + idxvb
r2aaa = r2aaa.reshape(nocc_a, nvir_a*nvir_a)
r2aba = r2aba.reshape(nocc_a, nvir_b*nvir_a)
r2bab = r2bab.reshape(nocc_b, nvir_a*nvir_b)
r2bbb = r2bbb.reshape(nocc_b, nvir_b*nvir_b)
lib.takebak_2d(r2, r2aaa, idxoa.ravel(), idxvaa.ravel())
lib.takebak_2d(r2, r2aba, idxoa.ravel(), idxvba.ravel())
lib.takebak_2d(r2, r2bab, idxob.ravel(), idxvab.ravel())
lib.takebak_2d(r2, r2bbb, idxob.ravel(), idxvbb.ravel())
r2aab = -r2aba
r2bba = -r2bab
lib.takebak_2d(r2, r2bba, idxob.ravel(), idxvba.T.ravel())
lib.takebak_2d(r2, r2aab, idxoa.ravel(), idxvab.T.ravel())
r2 = r2.reshape(nocc, nvir, nvir)
return r1, r2
def spin2spatial_ea(r1, r2, orbspin):
nocc, nvir = r2.shape[:2]
idxoa = np.where(orbspin[:nocc] == 0)[0]
idxob = np.where(orbspin[:nocc] == 1)[0]
idxva = np.where(orbspin[nocc:] == 0)[0]
idxvb = np.where(orbspin[nocc:] == 1)[0]
nocc_a = len(idxoa)
nocc_b = len(idxob)
nvir_a = len(idxva)
nvir_b = len(idxvb)
r1a = r1[idxva]
r1b = r1[idxvb]
#idxoaa = idxoa[:,None] * nocc + idxoa
#idxoab = idxoa[:,None] * nocc + idxob
#idxoba = idxob[:,None] * nocc + idxoa
#idxobb = idxob[:,None] * nocc + idxob
idxvaa = idxva[:,None] * nvir + idxva
idxvab = idxva[:,None] * nvir + idxvb
idxvba = idxvb[:,None] * nvir + idxva
idxvbb = idxvb[:,None] * nvir + idxvb
r2 = r2.reshape(nocc, nvir**2)
r2aaa = lib.take_2d(r2, idxoa.ravel(), idxvaa.ravel())
r2aba = lib.take_2d(r2, idxoa.ravel(), idxvba.ravel())
r2bab = lib.take_2d(r2, idxob.ravel(), idxvab.ravel())
r2bbb = lib.take_2d(r2, idxob.ravel(), idxvbb.ravel())
r2aaa = r2aaa.reshape(nocc_a, nvir_a, nvir_a)
r2aba = r2aba.reshape(nocc_a, nvir_b, nvir_a)
r2bab = r2bab.reshape(nocc_b, nvir_a, nvir_b)
r2bbb = r2bbb.reshape(nocc_b, nvir_b, nvir_b)
return [r1a, r1b], [r2aaa, r2aba, r2bab, r2bbb]
def eaccsd_matvec(eom, vector, imds=None, diag=None):
'''For spin orbitals.
R2 operators of the form s_{ j}^{ab}, i.e. indices jb are coupled.'''
# Ref: Nooijen and Bartlett, J. Chem. Phys. 102, 3629 (1994) Eqs.(30)-(31)
if imds is None: imds = eom.make_imds()
t1, t2, eris = imds.t1, imds.t2, imds.eris
t1a, t1b = t1
t2aa, t2ab, t2bb = t2
nocca, noccb, nvira, nvirb = t2ab.shape
nmoa, nmob = nocca+nvira, noccb+nvirb
r1, r2 = vector_to_amplitudes_ea(vector, (nmoa,nmob), (nocca,noccb))
r1a, r1b = r1
r2aaa, r2aba, r2bab, r2bbb = r2
# Fov terms
Hr1a = np.einsum('ld,lad->a', imds.Fov, r2aaa)
Hr1a += np.einsum('LD,LaD->a', imds.FOV, r2bab)
Hr1b = np.einsum('ld,lAd->A', imds.Fov, r2aba)
Hr1b += np.einsum('LD,LAD->A', imds.FOV, r2bbb)
# Fvv terms
Hr1a += np.einsum('ac,c->a', imds.Fvv, r1a)
Hr1b += np.einsum('AC,C->A', imds.FVV, r1b)
# Wvovv
Hr1a += 0.5*lib.einsum('acld,lcd->a', imds.Wvvov, r2aaa)
Hr1a += lib.einsum('acLD,LcD->a', imds.WvvOV, r2bab)
Hr1b += 0.5*lib.einsum('ACLD,LCD->A', imds.WVVOV, r2bbb)
Hr1b += lib.einsum('ACld,lCd->A', imds.WVVov, r2aba)
#** Wvvvv term
#:Hr2aaa = lib.einsum('acbd,jcd->jab', eris_vvvv, r2aaa)
#:Hr2aba = lib.einsum('bdac,jcd->jab', eris_vvVV, r2aba)
#:Hr2bab = lib.einsum('acbd,jcd->jab', eris_vvVV, r2bab)
#:Hr2bbb = lib.einsum('acbd,jcd->jab', eris_VVVV, r2bbb)
u2 = (r2aaa + np.einsum('c,jd->jcd', r1a, t1a) - np.einsum('d,jc->jcd', r1a, t1a),
r2aba + np.einsum('c,jd->jcd', r1b, t1a),
r2bab + np.einsum('c,jd->jcd', r1a, t1b),
r2bbb + np.einsum('c,jd->jcd', r1b, t1b) - np.einsum('d,jc->jcd', r1b, t1b))
Hr2aaa, Hr2aba, Hr2bab, Hr2bbb = _add_vvvv_ea(eom._cc, u2, eris)
u2 = None
tauaa, tauab, taubb = uccsd.make_tau(t2, t1, t1)
eris_ovov = np.asarray(eris.ovov)
eris_OVOV = np.asarray(eris.OVOV)
eris_ovOV = np.asarray(eris.ovOV)
tmpaaa = lib.einsum('menf,jef->mnj', eris_ovov, r2aaa) * .5
Hr2aaa += lib.einsum('mnj,mnab->jab', tmpaaa, tauaa)
tmpaaa = tauaa = None
tmpbbb = lib.einsum('menf,jef->mnj', eris_OVOV, r2bbb) * .5
Hr2bbb += lib.einsum('mnj,mnab->jab', tmpbbb, taubb)
tmpbbb = taubb = None
tmpabb = lib.einsum('menf,jef->mnj', eris_ovOV, r2bab)
Hr2bab += lib.einsum('mnj,mnab->jab', tmpabb, tauab)
tmpaba = lib.einsum('nfme,jef->nmj', eris_ovOV, r2aba)
Hr2aba += lib.einsum('nmj,nmba->jab', tmpaba, tauab)
tmpaba = tauab = None
eris_ovov = eris_OVOV = eris_ovOV = None
eris_ovvv = imds.eris.get_ovvv(slice(None))
tmpaaa = lib.einsum('mebf,jef->mjb', eris_ovvv, r2aaa)
tmpaaa = lib.einsum('mjb,ma->jab', tmpaaa, t1a)
Hr2aaa-= tmpaaa - tmpaaa.transpose(0,2,1)
tmpaaa = eris_ovvv = None
eris_OVVV = imds.eris.get_OVVV(slice(None))
tmpbbb = lib.einsum('mebf,jef->mjb', eris_OVVV, r2bbb)
tmpbbb = lib.einsum('mjb,ma->jab', tmpbbb, t1b)
Hr2bbb-= tmpbbb - tmpbbb.transpose(0,2,1)
tmpbbb = eris_OVVV = None
eris_ovVV = imds.eris.get_ovVV(slice(None))
eris_OVvv = imds.eris.get_OVvv(slice(None))
tmpaab = lib.einsum('meBF,jFe->mjB', eris_ovVV, r2aba)
Hr2aba-= lib.einsum('mjB,ma->jBa', tmpaab, t1a)
tmpabb = lib.einsum('meBF,JeF->mJB', eris_ovVV, r2bab)
Hr2bab-= lib.einsum('mJB,ma->JaB', tmpabb, t1a)
tmpaab = tmpabb = eris_ovVV = None
tmpbaa = lib.einsum('MEbf,jEf->Mjb', eris_OVvv, r2aba)
Hr2aba-= lib.einsum('Mjb,MA->jAb', tmpbaa, t1b)
tmpbba = lib.einsum('MEbf,JfE->MJb', eris_OVvv, r2bab)
Hr2bab-= lib.einsum('MJb,MA->JbA', tmpbba, t1b)
tmpbaa = tmpbba = eris_OVvv = None
#** Wvvvv term end
# Wvvvo
Hr2aaa += np.einsum('acbj,c->jab', imds.Wvvvo, r1a)
Hr2bbb += np.einsum('ACBJ,C->JAB', imds.WVVVO, r1b)
Hr2bab += np.einsum('acBJ,c->JaB', imds.WvvVO, r1a)
Hr2aba += np.einsum('ACbj,C->jAb', imds.WVVvo, r1b)
# Wovvo
tmp2aa = lib.einsum('ldbj,lad->jab', imds.Wovvo, r2aaa)
tmp2aa += lib.einsum('ldbj,lad->jab', imds.WOVvo, r2bab)
Hr2aaa += tmp2aa - tmp2aa.transpose(0,2,1)
Hr2bab += lib.einsum('ldbj,lad->jab', imds.WovVO, r2aaa)
Hr2bab += lib.einsum('ldbj,lad->jab', imds.WOVVO, r2bab)
Hr2bab += lib.einsum('ldaj,ldb->jab', imds.WOvvO, r2bab)
Hr2aba += lib.einsum('ldbj,lad->jab', imds.WOVvo, r2bbb)
Hr2aba += lib.einsum('ldbj,lad->jab', imds.Wovvo, r2aba)
Hr2aba += lib.einsum('ldaj,ldb->jab', imds.WoVVo, r2aba)
tmp2bb = lib.einsum('ldbj,lad->jab', imds.WOVVO, r2bbb)
tmp2bb += lib.einsum('ldbj,lad->jab', imds.WovVO, r2aba)
Hr2bbb += tmp2bb - tmp2bb.transpose(0,2,1)
#Fvv Term
tmpa = lib.einsum('ac,jcb->jab', imds.Fvv, r2aaa)
Hr2aaa += tmpa - tmpa.transpose((0,2,1))
Hr2aba += lib.einsum('AC,jCb->jAb', imds.FVV, r2aba)
Hr2bab += lib.einsum('ac,JcB->JaB', imds.Fvv, r2bab)
Hr2aba += lib.einsum('bc, jAc -> jAb', imds.Fvv, r2aba)
Hr2bab += lib.einsum('BC, JaC -> JaB', imds.FVV, r2bab)
tmpb = lib.einsum('AC,JCB->JAB', imds.FVV, r2bbb)
Hr2bbb += tmpb - tmpb.transpose((0,2,1))
#Foo Term
Hr2aaa -= lib.einsum('lj,lab->jab', imds.Foo, r2aaa)
Hr2bbb -= lib.einsum('LJ,LAB->JAB', imds.FOO, r2bbb)
Hr2bab -= lib.einsum('LJ,LaB->JaB', imds.FOO, r2bab)
Hr2aba -= lib.einsum('lj,lAb->jAb', imds.Foo, r2aba)
# Woovv term
Hr2aaa -= 0.5 * lib.einsum('kcld,lcd,kjab->jab', imds.Wovov, r2aaa, t2aa)
Hr2bab -= 0.5 * lib.einsum('kcld,lcd,kJaB->JaB', imds.Wovov, r2aaa, t2ab)
Hr2aba -= lib.einsum('ldKC,lCd,jKbA->jAb', imds.WovOV, r2aba, t2ab)
Hr2aaa -= lib.einsum('kcLD,LcD,kjab->jab', imds.WovOV, r2bab, t2aa)
Hr2aba -= 0.5 * lib.einsum('KCLD,LCD,jKbA->jAb', imds.WOVOV, r2bbb, t2ab)
Hr2bbb -= 0.5 * lib.einsum('KCLD,LCD,KJAB->JAB', imds.WOVOV, r2bbb, t2bb)
Hr2bbb -= lib.einsum('ldKC,lCd,KJAB->JAB', imds.WovOV, r2aba, t2bb)
Hr2bab -= lib.einsum('kcLD,LcD,kJaB->JaB', imds.WovOV, r2bab, t2ab)
vector = amplitudes_to_vector_ea([Hr1a, Hr1b], [Hr2aaa, Hr2aba, Hr2bab, Hr2bbb])
return vector
def _add_vvvv_ea(mycc, r2, eris):
time0 = time.clock(), time.time()
log = logger.Logger(mycc.stdout, mycc.verbose)
r2aaa, r2aba, r2bab, r2bbb = r2
nocca, noccb = mycc.nocc
if mycc.direct:
if getattr(eris, 'mo_coeff', None) is not None:
mo_a, mo_b = eris.mo_coeff
else:
moidxa, moidxb = mycc.get_frozen_mask()
mo_a = mycc.mo_coeff[0][:,moidxa]
mo_b = mycc.mo_coeff[1][:,moidxb]
r2aaa = lib.einsum('xab,pa->xpb', r2aaa, mo_a[:,nocca:])
r2aaa = lib.einsum('xab,pb->xap', r2aaa, mo_a[:,nocca:])
r2aba = lib.einsum('xab,pa->xpb', r2aba, mo_b[:,noccb:])
r2aba = lib.einsum('xab,pb->xap', r2aba, mo_a[:,nocca:])
r2bab = lib.einsum('xab,pa->xpb', r2bab, mo_a[:,nocca:])
r2bab = lib.einsum('xab,pb->xap', r2bab, mo_b[:,noccb:])
r2bbb = lib.einsum('xab,pa->xpb', r2bbb, mo_b[:,noccb:])
r2bbb = lib.einsum('xab,pb->xap', r2bbb, mo_b[:,noccb:])
r2 = np.vstack((r2aaa, r2aba, r2bab, r2bbb))
r2aaa = r2aba = r2bab = r2bbb = None
time0 = log.timer_debug1('vvvv-tau', *time0)
buf = ccsd._contract_vvvv_t2(mycc, mycc.mol, None, r2, verbose=log)
sections = np.cumsum([nocca,nocca,noccb])
Hr2aaa, Hr2aba, Hr2bab, Hr2bbb = np.split(buf, sections)
buf = None
Hr2aaa = lib.einsum('xpb,pa->xab', Hr2aaa, mo_a[:,nocca:])
Hr2aaa = lib.einsum('xap,pb->xab', Hr2aaa, mo_a[:,nocca:])
Hr2aba = lib.einsum('xpb,pa->xab', Hr2aba, mo_b[:,noccb:])
Hr2aba = lib.einsum('xap,pb->xab', Hr2aba, mo_a[:,nocca:])
Hr2bab = lib.einsum('xpb,pa->xab', Hr2bab, mo_a[:,nocca:])
Hr2bab = lib.einsum('xap,pb->xab', Hr2bab, mo_b[:,noccb:])
Hr2bbb = lib.einsum('xpb,pa->xab', Hr2bbb, mo_b[:,noccb:])
Hr2bbb = lib.einsum('xap,pb->xab', Hr2bbb, mo_b[:,noccb:])
elif r2aaa.dtype == np.double:
r2aab = np.asarray(r2aba.transpose(0,2,1), order='C')
Hr2aab = eris._contract_vvVV_t2(mycc, r2aab, mycc.direct, None)
Hr2aba = np.asarray(Hr2aab.transpose(0,2,1), order='C')
r2aab = Hr2aab = None
Hr2bab = eris._contract_vvVV_t2(mycc, r2bab, mycc.direct, None)
Hr2aaa = eris._contract_vvvv_t2(mycc, r2aaa, mycc.direct, None)
Hr2bbb = eris._contract_VVVV_t2(mycc, r2bbb, mycc.direct, None)
else:
noccb, nvira, nvirb = r2bab.shape
eris_vvvv = ao2mo.restore(1, np.asarray(eris.vvvv), nvira)
Hr2aaa = lib.einsum('acbd,jcd->jab', eris_vvvv, r2aaa)
eris_vvvv = None
eris_VVVV = ao2mo.restore(1, np.asarray(eris.VVVV), nvirb)
Hr2bbb = lib.einsum('acbd,jcd->jab', eris_VVVV, r2bbb)
eris_VVVV = None
sqa = lib.square_mat_in_trilu_indices(nvira)
sqb = lib.square_mat_in_trilu_indices(nvirb)
eris_vvVV = np.asarray(eris.vvVV)[:,sqb][sqa]
Hr2aba = lib.einsum('bdac,jcd->jab', eris_vvVV, r2aba)
Hr2bab = lib.einsum('acbd,jcd->jab', eris_vvVV, r2bab)
eris_vvVV = None
return Hr2aaa, Hr2aba, Hr2bab, Hr2bbb
def eaccsd_diag(eom, imds=None):
if imds is None: imds = eom.make_imds()
eris = imds.eris
t1, t2 = imds.t1, imds.t2
t1a, t1b = t1
t2aa, t2ab, t2bb = t2
t2ba = t2ab.transpose(1,0,3,2)
nocca, nvira = t1a.shape
noccb, nvirb = t1b.shape
Hr1a = np.diag(imds.Fvv)
Hr1b = np.diag(imds.FVV)
#-------------- intermediates
Fvv_diag = np.diag(imds.Fvv)
Foo_diag = np.diag(imds.Foo)
FOO_diag = np.diag(imds.FOO)
FVV_diag = np.diag(imds.FVV)
Wovvo_slice = np.einsum('jbbj->jb',imds.Wovvo)
Wovov_t2_dot = np.einsum('iajb,ijab->jab',imds.Wovov,t2aa)
WoVVo_slice = np.einsum('jaaj->ja',imds.WoVVo)
WovOV_t2_dot = np.einsum('jbia,ijab->jab',imds.WovOV,t2ba)
WOVVO_slice = np.einsum('jaaj->ja',imds.WOVVO)
WOvvO_slice = np.einsum('jbbj->jb',imds.WOvvO)
WovOV_t2_dot_T = np.einsum('ibja,ijba->jab',imds.WovOV,t2ab)
WOVOV_t2_dot = np.einsum('iajb,ijab->jab',imds.WOVOV,t2bb)
#-------------- contraction
Hr2aaa = Fvv_diag[None,:,None]+Fvv_diag[None,None,:]-Foo_diag[:,None,None]+ \
Wovvo_slice[:,None,:]+Wovvo_slice[:,:,None]-Wovov_t2_dot
Hr2aba = FVV_diag[None,:,None]+Fvv_diag[None,None,:]-Foo_diag[:,None,None]+ \
Wovvo_slice[:,None,:]+WoVVo_slice[:,:,None]-WovOV_t2_dot
Hr2bab = -FOO_diag[:,None,None]+FVV_diag[None,:,None]+Fvv_diag[None,None,:]+ \
WOVVO_slice[:,:,None]+WOvvO_slice[:,None,:]-WovOV_t2_dot_T
Hr2bab = Hr2bab.transpose(0,2,1)
Hr2bbb = -FOO_diag[:,None,None]+FVV_diag[None,:,None]+FVV_diag[None,None,:]+ \
WOVVO_slice[:,:,None]+WOVVO_slice[:,None,:]-WOVOV_t2_dot
# if imds.Wvvvv is not None:
# Wvvvv_slice = np.einsum('aabb->ab',imds.Wvvvv)
# Hr2aaa += 0.5 * Wvvvv_slice[None,:,:]
# WVVvv_slice = np.einsum('aabb->ba',imds.WvvVV)
# Hr2aba += WVVvv_slice[None,:,:]
# WvvVV_slice = np.einsum('aabb->ab',imds.WvvVV)
# Hr2bab += WvvVV_slice[None,:,:]
# WVVVV_slice = np.einsum('aabb->ab',imds.WVVVV)
# Hr2bbb += 0.5 * WVVVV_slice[None,:,:]
# TODO: test Wvvvv contribution
# See also the code for Wvvvv contribution in function eeccsd_diag
tauaa, tauab, taubb = uccsd.make_tau(t2, t1, t1)
eris_ovov = np.asarray(eris.ovov)
eris_OVOV = np.asarray(eris.OVOV)
eris_ovOV = np.asarray(eris.ovOV)
Wvvaa = .5*np.einsum('mnab,manb->ab', tauaa, eris_ovov)
Wvvbb = .5*np.einsum('mnab,manb->ab', taubb, eris_OVOV)
Wvvab = np.einsum('mNaB,maNB->aB', tauab, eris_ovOV)
eris_ovov = eris_OVOV = eris_ovOV = None
mem_now = lib.current_memory()[0]
max_memory = max(0, eom.max_memory - mem_now)
blksize = min(nocca, max(ccsd.BLKMIN, int(max_memory*1e6/8/(nvira**3*3))))
for p0,p1 in lib.prange(0, nocca, blksize):
ovvv = eris.get_ovvv(slice(p0,p1)) # ovvv = eris.ovvv[p0:p1]
Wvvaa += np.einsum('mb,maab->ab', t1a[p0:p1], ovvv)
Wvvaa -= np.einsum('mb,mbaa->ab', t1a[p0:p1], ovvv)
ovvv = None
blksize = min(noccb, max(ccsd.BLKMIN, int(max_memory*1e6/8/(nvirb**3*3))))
for p0, p1 in lib.prange(0, noccb, blksize):
OVVV = eris.get_OVVV(slice(p0,p1)) # OVVV = eris.OVVV[p0:p1]
Wvvbb += np.einsum('mb,maab->ab', t1b[p0:p1], OVVV)
Wvvbb -= np.einsum('mb,mbaa->ab', t1b[p0:p1], OVVV)
OVVV = None
blksize = min(nocca, max(ccsd.BLKMIN, int(max_memory*1e6/8/(nvira*nvirb**2*3))))
for p0,p1 in lib.prange(0, nocca, blksize):
ovVV = eris.get_ovVV(slice(p0,p1)) # ovVV = eris.ovVV[p0:p1]
Wvvab -= np.einsum('mb,mbaa->ba', t1a[p0:p1], ovVV)
ovVV = None
blksize = min(noccb, max(ccsd.BLKMIN, int(max_memory*1e6/8/(nvirb*nvira**2*3))))
for p0, p1 in lib.prange(0, noccb, blksize):
OVvv = eris.get_OVvv(slice(p0,p1)) # OVvv = eris.OVvv[p0:p1]
Wvvab -= np.einsum('mb,mbaa->ab', t1b[p0:p1], OVvv)
OVvv = None
Wvvaa = Wvvaa + Wvvaa.T
Wvvbb = Wvvbb + Wvvbb.T
if eris.vvvv is not None:
for i in range(nvira):
i0 = i*(i+1)//2
vvv = lib.unpack_tril(np.asarray(eris.vvvv[i0:i0+i+1]))
tmp = np.einsum('bb->b', vvv[i])
Wvvaa[i] += tmp
tmp = np.einsum('bb->b', vvv[:,:i+1,i])
Wvvaa[i,:i+1] -= tmp
Wvvaa[:i ,i] -= tmp[:i]
vvv = lib.unpack_tril(np.asarray(eris.vvVV[i0:i0+i+1]))
Wvvab[i] += np.einsum('bb->b', vvv[i])
vvv = None
for i in range(nvirb):
i0 = i*(i+1)//2
vvv = lib.unpack_tril(np.asarray(eris.VVVV[i0:i0+i+1]))
tmp = np.einsum('bb->b', vvv[i])
Wvvbb[i] += tmp
tmp = np.einsum('bb->b', vvv[:,:i+1,i])
Wvvbb[i,:i+1] -= tmp
Wvvbb[:i ,i] -= tmp[:i]
vvv = None
Wvvba = Wvvab.T
Hr2aaa += Wvvaa[None,:,:]
Hr2aba += Wvvba[None,:,:]
Hr2bab += Wvvab[None,:,:]
Hr2bbb += Wvvbb[None,:,:]
# Wvvvv contribution end
vector = amplitudes_to_vector_ea((Hr1a,Hr1b), (Hr2aaa,Hr2aba,Hr2bab,Hr2bbb))
return vector
class EOMEA(eom_rccsd.EOMEA):
matvec = eaccsd_matvec
l_matvec = None
get_diag = eaccsd_diag
eaccsd_star = None
ccsd_star_contract = None
def __init__(self, cc):
eom_rccsd.EOMEA.__init__(self, cc)
self.nocc = cc.get_nocc()
self.nmo = cc.get_nmo()
def get_init_guess(self, nroots=1, koopmans=True, diag=None):
if koopmans:
nocca, noccb = self.nocc
nmoa, nmob = self.nmo
nvira, nvirb = nmoa-nocca, nmob-noccb
idx = diag[:nvira+nvirb].argsort()
else:
idx = diag.argsort()
size = self.vector_size()
dtype = getattr(diag, 'dtype', np.double)
nroots = min(nroots, size)
guess = []
for i in idx[:nroots]:
g = np.zeros(size, dtype)
g[i] = 1.0
guess.append(g)
return guess
def vector_to_amplitudes(self, vector, nmo=None, nocc=None):
if nmo is None: nmo = self.nmo
if nocc is None: nocc = self.nocc
return vector_to_amplitudes_ea(vector, nmo, nocc)
def amplitudes_to_vector(self, r1, r2):
return amplitudes_to_vector_ea(r1, r2)
def vector_size(self):
'''size of the vector based on spin-orbital basis'''
nocca, noccb = self.nocc
nmoa, nmob = self.nmo
nvira, nvirb = nmoa-nocca, nmob-noccb
return (nvira + nvirb
+ nocca*nvira*(nvira-1)//2 + nocca*nvirb*nvira
+ noccb*nvira*nvirb + noccb*nvirb*(nvirb-1)//2)
def make_imds(self, eris=None):
imds = _IMDS(self._cc, eris=eris)
imds.make_ea()
return imds
########################################
# EOM-EE-CCSD
########################################
def eeccsd(eom, nroots=1, koopmans=False, guess=None, eris=None, imds=None):
'''Calculate N-electron neutral excitations via EOM-EE-CCSD.
Kwargs:
nroots : int
Number of roots (eigenvalues) requested
koopmans : bool
Calculate Koopmans'-like (1p1h) excitations only, targeting via
overlap.
guess : list of ndarray
List of guess vectors to use for targeting via overlap.
'''
if eris is None: eris = eom._cc.ao2mo()
if imds is None: imds = eom.make_imds(eris)
spinvec_size = eom.vector_size()
nroots = min(nroots, spinvec_size)
diag_ee, diag_sf = eom.get_diag(imds)
guess_ee = []
guess_sf = []
if guess and guess[0].size == spinvec_size:
raise NotImplementedError
#TODO: initial guess from GCCSD EOM amplitudes
#from pyscf.cc import addons
#from pyscf.cc import eom_gccsd
#orbspin = scf.addons.get_ghf_orbspin(eris.mo_coeff)
#nmo = np.sum(eom.nmo)
#nocc = np.sum(eom.nocc)
#for g in guess:
# r1, r2 = eom_gccsd.vector_to_amplitudes_ee(g, nmo, nocc)
# r1aa = r1[orbspin==0][:,orbspin==0]
# r1ab = r1[orbspin==0][:,orbspin==1]
# if abs(r1aa).max() > 1e-7:
# r1 = addons.spin2spatial(r1, orbspin)
# r2 = addons.spin2spatial(r2, orbspin)
# guess_ee.append(eom.amplitudes_to_vector(r1, r2))
# else:
# r1 = spin2spatial_eomsf(r1, orbspin)
# r2 = spin2spatial_eomsf(r2, orbspin)
# guess_sf.append(amplitudes_to_vector_eomsf(r1, r2))
# r1 = r2 = r1aa = r1ab = g = None
#nroots_ee = len(guess_ee)
#nroots_sf = len(guess_sf)
elif guess:
for g in guess:
if g.size == diag_ee.size:
guess_ee.append(g)
else:
guess_sf.append(g)
nroots_ee = len(guess_ee)
nroots_sf = len(guess_sf)
else:
dee = np.sort(diag_ee)[:nroots]
dsf = np.sort(diag_sf)[:nroots]
dmax = np.sort(np.hstack([dee,dsf]))[nroots-1]
nroots_ee = np.count_nonzero(dee <= dmax)
nroots_sf = np.count_nonzero(dsf <= dmax)
guess_ee = guess_sf = None
def eomee_sub(cls, nroots, guess, diag):
ee_sub = cls(eom._cc)
ee_sub.__dict__.update(eom.__dict__)
e, v = ee_sub.kernel(nroots, koopmans, guess, eris, imds, diag=diag)
if nroots == 1:
e, v = [e], [v]
ee_sub.converged = [ee_sub.converged]
return list(ee_sub.converged), list(e), list(v)
e0 = e1 = []
v0 = v1 = []
conv0 = conv1 = []
if nroots_ee > 0:
conv0, e0, v0 = eomee_sub(EOMEESpinKeep, nroots_ee, guess_ee, diag_ee)
if nroots_sf > 0:
conv1, e1, v1 = eomee_sub(EOMEESpinFlip, nroots_sf, guess_sf, diag_sf)
e = np.hstack([e0,e1])
idx = e.argsort()
e = e[idx]
conv = conv0 + conv1
conv = [conv[x] for x in idx]
v = v0 + v1
v = [v[x] for x in idx]
if nroots == 1:
conv = conv[0]
e = e[0]
v = v[0]
eom.converged = conv
eom.e = e
eom.v = v
return eom.e, eom.v
def eomee_ccsd(eom, nroots=1, koopmans=False, guess=None,
eris=None, imds=None, diag=None):
if eris is None: eris = eom._cc.ao2mo()
if imds is None: imds = eom.make_imds(eris)
eom.converged, eom.e, eom.v \
= eom_rccsd.kernel(eom, nroots, koopmans, guess, imds=imds, diag=diag)
return eom.e, eom.v
def eomsf_ccsd(eom, nroots=1, koopmans=False, guess=None,
eris=None, imds=None, diag=None):
'''Spin flip EOM-EE-CCSD
'''
return eomee_ccsd(eom, nroots, koopmans, guess, eris, imds, diag)
amplitudes_to_vector_ee = uccsd.amplitudes_to_vector
vector_to_amplitudes_ee = uccsd.vector_to_amplitudes
def amplitudes_to_vector_eomsf(t1, t2, out=None):
t1ab, t1ba = t1
t2baaa, t2aaba, t2abbb, t2bbab = t2
nocca, nvirb = t1ab.shape
noccb, nvira = t1ba.shape
otrila = np.tril_indices(nocca, k=-1)
otrilb = np.tril_indices(noccb, k=-1)
vtrila = np.tril_indices(nvira, k=-1)
vtrilb = np.tril_indices(nvirb, k=-1)
baaa = np.take(t2baaa.reshape(noccb*nocca,nvira*nvira),
vtrila[0]*nvira+vtrila[1], axis=1)
abbb = np.take(t2abbb.reshape(nocca*noccb,nvirb*nvirb),