#!/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.
import numpy as np
from functools import reduce
from pyscf import lib
from pyscf import ao2mo
from pyscf import scf
from pyscf.lib import logger
from pyscf.cc import ccsd
from pyscf.cc import gintermediates as imd
from pyscf.cc.addons import spatial2spin, spin2spatial
from pyscf import __config__
MEMORYMIN = getattr(__config__, 'cc_ccsd_memorymin', 2000)
#einsum = np.einsum
einsum = lib.einsum
# This is unrestricted (U)CCSD in spin-orbital form.
[docs]
def update_amps(cc, t1, t2, eris):
assert (isinstance(eris, _PhysicistsERIs))
nocc, nvir = t1.shape
fock = eris.fock
fov = fock[:nocc,nocc:]
mo_e_o = eris.mo_energy[:nocc]
mo_e_v = eris.mo_energy[nocc:] + cc.level_shift
tau = imd.make_tau(t2, t1, t1)
Fvv = imd.cc_Fvv(t1, t2, eris)
Foo = imd.cc_Foo(t1, t2, eris)
Fov = imd.cc_Fov(t1, t2, eris)
Woooo = imd.cc_Woooo(t1, t2, eris)
Wvvvv = imd.cc_Wvvvv(t1, t2, eris)
Wovvo = imd.cc_Wovvo(t1, t2, eris)
# Move energy terms to the other side
Fvv[np.diag_indices(nvir)] -= mo_e_v
Foo[np.diag_indices(nocc)] -= mo_e_o
# T1 equation
t1new = einsum('ie,ae->ia', t1, Fvv)
t1new += -einsum('ma,mi->ia', t1, Foo)
t1new += einsum('imae,me->ia', t2, Fov)
t1new += -einsum('nf,naif->ia', t1, eris.ovov)
t1new += -0.5*einsum('imef,maef->ia', t2, eris.ovvv)
t1new += -0.5*einsum('mnae,mnie->ia', t2, eris.ooov)
t1new += fov.conj()
# T2 equation
Ftmp = Fvv - 0.5*einsum('mb,me->be', t1, Fov)
tmp = einsum('ijae,be->ijab', t2, Ftmp)
t2new = tmp - tmp.transpose(0,1,3,2)
Ftmp = Foo + 0.5*einsum('je,me->mj', t1, Fov)
tmp = einsum('imab,mj->ijab', t2, Ftmp)
t2new -= tmp - tmp.transpose(1,0,2,3)
t2new += np.asarray(eris.oovv).conj()
t2new += 0.5*einsum('mnab,mnij->ijab', tau, Woooo)
t2new += 0.5*einsum('ijef,abef->ijab', tau, Wvvvv)
tmp = einsum('imae,mbej->ijab', t2, Wovvo)
tmp -= -einsum('ie,ma,mbje->ijab', t1, t1, eris.ovov)
tmp = tmp - tmp.transpose(1,0,2,3)
tmp = tmp - tmp.transpose(0,1,3,2)
t2new += tmp
tmp = einsum('ie,jeba->ijab', t1, np.array(eris.ovvv).conj())
t2new += (tmp - tmp.transpose(1,0,2,3))
tmp = einsum('ma,ijmb->ijab', t1, np.asarray(eris.ooov).conj())
t2new -= (tmp - tmp.transpose(0,1,3,2))
eia = mo_e_o[:,None] - mo_e_v
eijab = lib.direct_sum('ia,jb->ijab', eia, eia)
t1new /= eia
t2new /= eijab
return t1new, t2new
[docs]
def energy(cc, t1, t2, eris):
nocc, nvir = t1.shape
fock = eris.fock
e = einsum('ia,ia', fock[:nocc,nocc:], t1)
eris_oovv = np.array(eris.oovv)
e += 0.25*np.einsum('ijab,ijab', t2, eris_oovv)
e += 0.5 *np.einsum('ia,jb,ijab', t1, t1, eris_oovv)
if abs(e.imag) > 1e-4:
logger.warn(cc, 'Non-zero imaginary part found in GCCSD energy %s', e)
return e.real
vector_to_amplitudes = ccsd.vector_to_amplitudes_s4
amplitudes_to_vector = ccsd.amplitudes_to_vector_s4
[docs]
def amplitudes_from_rccsd(t1, t2, orbspin=None):
'''Convert spatial orbital T1,T2 to spin-orbital T1,T2'''
return spatial2spin(t1, orbspin), spatial2spin(t2, orbspin)
[docs]
class GCCSD(ccsd.CCSDBase):
conv_tol = getattr(__config__, 'cc_gccsd_GCCSD_conv_tol', 1e-7)
conv_tol_normt = getattr(__config__, 'cc_gccsd_GCCSD_conv_tol_normt', 1e-6)
def __init__(self, mf, frozen=None, mo_coeff=None, mo_occ=None):
assert (isinstance(mf, scf.ghf.GHF))
ccsd.CCSDBase.__init__(self, mf, frozen, mo_coeff, mo_occ)
[docs]
def init_amps(self, eris=None):
if eris is None:
eris = self.ao2mo(self.mo_coeff)
mo_e = eris.mo_energy
nocc = self.nocc
eia = mo_e[:nocc,None] - mo_e[None,nocc:]
eijab = lib.direct_sum('ia,jb->ijab', eia, eia)
t1 = eris.fock[:nocc,nocc:] / eia
eris_oovv = np.array(eris.oovv)
t2 = eris_oovv / eijab
self.emp2 = 0.25*einsum('ijab,ijab', t2, eris_oovv.conj()).real
logger.info(self, 'Init t2, MP2 energy = %.15g', self.emp2)
return self.emp2, t1, t2
energy = energy
update_amps = update_amps
[docs]
def kernel(self, t1=None, t2=None, eris=None, mbpt2=False):
return self.ccsd(t1, t2, eris, mbpt2=mbpt2)
[docs]
def ccsd(self, t1=None, t2=None, eris=None, mbpt2=False):
'''Ground-state unrestricted (U)CCSD.
Kwargs:
mbpt2 : bool
Use one-shot MBPT2 approximation to CCSD.
'''
if mbpt2:
from pyscf.mp import gmp2
pt = gmp2.GMP2(self._scf, self.frozen, self.mo_coeff, self.mo_occ)
self.e_corr, self.t2 = pt.kernel(eris=eris)
nocc, nvir = self.t2.shape[1:3]
self.t1 = np.zeros((nocc,nvir))
return self.e_corr, self.t1, self.t2
# Initialize orbspin so that we can attach it to t1, t2
if getattr(self.mo_coeff, 'orbspin', None) is None:
orbspin = scf.ghf.guess_orbspin(self.mo_coeff)
if not np.any(orbspin == -1):
self.mo_coeff = lib.tag_array(self.mo_coeff, orbspin=orbspin)
e_corr, self.t1, self.t2 = ccsd.CCSDBase.ccsd(self, t1, t2, eris)
if getattr(eris, 'orbspin', None) is not None:
self.t1 = lib.tag_array(self.t1, orbspin=eris.orbspin)
self.t2 = lib.tag_array(self.t2, orbspin=eris.orbspin)
return e_corr, self.t1, self.t2
[docs]
def amplitudes_to_vector(self, t1, t2, out=None):
return amplitudes_to_vector(t1, t2, out)
[docs]
def vector_to_amplitudes(self, vec, nmo=None, nocc=None):
if nocc is None: nocc = self.nocc
if nmo is None: nmo = self.nmo
return vector_to_amplitudes(vec, nmo, nocc)
[docs]
def vector_size(self, nmo=None, nocc=None):
if nocc is None: nocc = self.nocc
if nmo is None: nmo = self.nmo
nvir = nmo - nocc
return nocc * nvir + nocc*(nocc-1)//2*nvir*(nvir-1)//2
[docs]
def amplitudes_from_rccsd(self, t1, t2, orbspin=None):
return amplitudes_from_rccsd(t1, t2, orbspin)
[docs]
def solve_lambda(self, t1=None, t2=None, l1=None, l2=None,
eris=None):
from pyscf.cc import gccsd_lambda
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
self.converged_lambda, self.l1, self.l2 = \
gccsd_lambda.kernel(self, eris, t1, t2, l1, l2,
max_cycle=self.max_cycle,
tol=self.conv_tol_normt,
verbose=self.verbose)
return self.l1, self.l2
[docs]
def ccsd_t(self, t1=None, t2=None, eris=None):
from pyscf.cc import gccsd_t
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if eris is None: eris = self.ao2mo(self.mo_coeff)
return gccsd_t.kernel(self, eris, t1, t2, self.verbose)
[docs]
def ipccsd(self, nroots=1, left=False, koopmans=False, guess=None,
partition=None, eris=None):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMIP(self).kernel(nroots, left, koopmans, guess,
partition, eris)
[docs]
def eaccsd(self, nroots=1, left=False, koopmans=False, guess=None,
partition=None, eris=None):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMEA(self).kernel(nroots, left, koopmans, guess,
partition, eris)
[docs]
def eeccsd(self, nroots=1, koopmans=False, guess=None, eris=None):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMEE(self).kernel(nroots, koopmans, guess, eris)
[docs]
def eomip_method(self):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMIP(self)
[docs]
def eomea_method(self):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMEA(self)
[docs]
def eomee_method(self):
from pyscf.cc import eom_gccsd
return eom_gccsd.EOMEE(self)
[docs]
def make_rdm1(self, t1=None, t2=None, l1=None, l2=None, ao_repr=False,
with_frozen=True, with_mf=True):
'''Un-relaxed 1-particle density matrix in MO space'''
from pyscf.cc import gccsd_rdm
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if l1 is None: l1 = self.l1
if l2 is None: l2 = self.l2
if l1 is None: l1, l2 = self.solve_lambda(t1, t2)
return gccsd_rdm.make_rdm1(self, t1, t2, l1, l2, ao_repr=ao_repr,
with_frozen=with_frozen, with_mf=with_mf)
[docs]
def make_rdm2(self, t1=None, t2=None, l1=None, l2=None, ao_repr=False,
with_frozen=True, with_dm1=True):
'''2-particle density matrix in MO space. The density matrix is
stored as
dm2[p,r,q,s] = <p^+ q^+ s r>
'''
from pyscf.cc import gccsd_rdm
if t1 is None: t1 = self.t1
if t2 is None: t2 = self.t2
if l1 is None: l1 = self.l1
if l2 is None: l2 = self.l2
if l1 is None: l1, l2 = self.solve_lambda(t1, t2)
return gccsd_rdm.make_rdm2(self, t1, t2, l1, l2, ao_repr=ao_repr,
with_frozen=with_frozen, with_dm1=with_dm1)
[docs]
def ao2mo(self, mo_coeff=None):
nmo = self.nmo
mem_incore = nmo**4*2 * 8/1e6
mem_now = lib.current_memory()[0]
if (self._scf._eri is not None and
(mem_incore+mem_now < self.max_memory) or self.mol.incore_anyway):
return _make_eris_incore(self, mo_coeff)
elif getattr(self._scf, 'with_df', None):
raise NotImplementedError
else:
return _make_eris_outcore(self, mo_coeff)
[docs]
def amplitudes_from_ccsd(self, t1, t2):
'''Convert spatial orbital T1,T2 to spin-orbital T1,T2'''
return self.spatial2spin(t1), self.spatial2spin(t2)
[docs]
def spatial2spin(self, tx, orbspin=None):
if orbspin is None:
orbspin = getattr(self.mo_coeff, 'orbspin', None)
if orbspin is not None:
orbspin = orbspin[self.get_frozen_mask()]
return spatial2spin(tx, orbspin)
[docs]
def spin2spatial(self, tx, orbspin=None):
if orbspin is None:
orbspin = getattr(self.mo_coeff, 'orbspin', None)
if orbspin is not None:
orbspin = orbspin[self.get_frozen_mask()]
return spin2spatial(tx, orbspin)
CCSD = GCCSD
class _PhysicistsERIs:
'''<pq||rs> = <pq|rs> - <pq|sr>'''
def __init__(self, mol=None):
self.mol = mol
self.mo_coeff = None
self.nocc = None
self.fock = None
self.orbspin = None
self.oooo = None
self.ooov = None
self.oovv = None
self.ovvo = None
self.ovov = None
self.ovvv = None
self.vvvv = None
def _common_init_(self, mycc, mo_coeff=None):
if mo_coeff is None:
mo_coeff = mycc.mo_coeff
mo_idx = ccsd.get_frozen_mask(mycc)
if getattr(mo_coeff, 'orbspin', None) is not None:
self.orbspin = mo_coeff.orbspin[mo_idx]
mo_coeff = lib.tag_array(mo_coeff[:,mo_idx], orbspin=self.orbspin)
else:
orbspin = scf.ghf.guess_orbspin(mo_coeff)
mo_coeff = mo_coeff[:,mo_idx]
if not np.any(orbspin == -1):
self.orbspin = orbspin[mo_idx]
mo_coeff = lib.tag_array(mo_coeff, orbspin=self.orbspin)
self.mo_coeff = mo_coeff
# Note: Recomputed fock matrix since SCF may not be fully converged.
dm = mycc._scf.make_rdm1(mycc.mo_coeff, mycc.mo_occ)
vhf = mycc._scf.get_veff(mycc.mol, dm)
fockao = mycc._scf.get_fock(vhf=vhf, dm=dm)
self.fock = reduce(np.dot, (mo_coeff.conj().T, fockao, mo_coeff))
self.nocc = mycc.nocc
self.mol = mycc.mol
mo_e = self.mo_energy = self.fock.diagonal().real
gap = abs(mo_e[:self.nocc,None] - mo_e[None,self.nocc:]).min()
if gap < 1e-5:
logger.warn(mycc, 'HOMO-LUMO gap %s too small for GCCSD', gap)
return self
def _make_eris_incore(mycc, mo_coeff=None, ao2mofn=None):
eris = _PhysicistsERIs()
eris._common_init_(mycc, mo_coeff)
nocc = eris.nocc
nao, nmo = eris.mo_coeff.shape
if callable(ao2mofn):
eri = ao2mofn(eris.mo_coeff).reshape([nmo]*4)
else:
assert (eris.mo_coeff.dtype == np.double)
mo_a = eris.mo_coeff[:nao//2]
mo_b = eris.mo_coeff[nao//2:]
orbspin = eris.orbspin
if orbspin is None:
eri = ao2mo.kernel(mycc._scf._eri, mo_a)
eri += ao2mo.kernel(mycc._scf._eri, mo_b)
eri1 = ao2mo.kernel(mycc._scf._eri, (mo_a,mo_a,mo_b,mo_b))
eri += eri1
eri += eri1.T
else:
mo = mo_a + mo_b
eri = ao2mo.kernel(mycc._scf._eri, mo)
if eri.size == nmo**4: # if mycc._scf._eri is a complex array
sym_forbid = (orbspin[:,None] != orbspin).ravel()
else: # 4-fold symmetry
sym_forbid = (orbspin[:,None] != orbspin)[np.tril_indices(nmo)]
eri[sym_forbid,:] = 0
eri[:,sym_forbid] = 0
if eri.dtype == np.double:
eri = ao2mo.restore(1, eri, nmo)
eri = eri.reshape(nmo,nmo,nmo,nmo)
eri = eri.transpose(0,2,1,3) - eri.transpose(0,2,3,1)
eris.oooo = eri[:nocc,:nocc,:nocc,:nocc].copy()
eris.ooov = eri[:nocc,:nocc,:nocc,nocc:].copy()
eris.oovv = eri[:nocc,:nocc,nocc:,nocc:].copy()
eris.ovov = eri[:nocc,nocc:,:nocc,nocc:].copy()
eris.ovvo = eri[:nocc,nocc:,nocc:,:nocc].copy()
eris.ovvv = eri[:nocc,nocc:,nocc:,nocc:].copy()
eris.vvvv = eri[nocc:,nocc:,nocc:,nocc:].copy()
return eris
def _make_eris_outcore(mycc, mo_coeff=None):
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(mycc.stdout, mycc.verbose)
eris = _PhysicistsERIs()
eris._common_init_(mycc, mo_coeff)
nocc = eris.nocc
nao, nmo = eris.mo_coeff.shape
nvir = nmo - nocc
assert (eris.mo_coeff.dtype == np.double)
mo_a = eris.mo_coeff[:nao//2]
mo_b = eris.mo_coeff[nao//2:]
orbspin = eris.orbspin
feri = eris.feri = lib.H5TmpFile()
dtype = np.result_type(eris.mo_coeff).char
eris.oooo = feri.create_dataset('oooo', (nocc,nocc,nocc,nocc), dtype)
eris.ooov = feri.create_dataset('ooov', (nocc,nocc,nocc,nvir), dtype)
eris.oovv = feri.create_dataset('oovv', (nocc,nocc,nvir,nvir), dtype)
eris.ovov = feri.create_dataset('ovov', (nocc,nvir,nocc,nvir), dtype)
eris.ovvo = feri.create_dataset('ovvo', (nocc,nvir,nvir,nocc), dtype)
eris.ovvv = feri.create_dataset('ovvv', (nocc,nvir,nvir,nvir), dtype)
if orbspin is None:
orbo_a = mo_a[:,:nocc]
orbv_a = mo_a[:,nocc:]
orbo_b = mo_b[:,:nocc]
orbv_b = mo_b[:,nocc:]
max_memory = mycc.max_memory-lib.current_memory()[0]
blksize = min(nocc, max(2, int(max_memory*1e6/8/(nmo**3*2))))
max_memory = max(MEMORYMIN, max_memory)
fswap = lib.H5TmpFile()
ao2mo.kernel(mycc.mol, (orbo_a,mo_a,mo_a,mo_a), fswap, 'aaaa',
max_memory=max_memory, verbose=log)
ao2mo.kernel(mycc.mol, (orbo_a,mo_a,mo_b,mo_b), fswap, 'aabb',
max_memory=max_memory, verbose=log)
ao2mo.kernel(mycc.mol, (orbo_b,mo_b,mo_a,mo_a), fswap, 'bbaa',
max_memory=max_memory, verbose=log)
ao2mo.kernel(mycc.mol, (orbo_b,mo_b,mo_b,mo_b), fswap, 'bbbb',
max_memory=max_memory, verbose=log)
for p0, p1 in lib.prange(0, nocc, blksize):
tmp = np.asarray(fswap['aaaa'][p0*nmo:p1*nmo])
tmp += np.asarray(fswap['aabb'][p0*nmo:p1*nmo])
tmp += np.asarray(fswap['bbaa'][p0*nmo:p1*nmo])
tmp += np.asarray(fswap['bbbb'][p0*nmo:p1*nmo])
tmp = lib.unpack_tril(tmp).reshape(p1-p0,nmo,nmo,nmo)
eris.oooo[p0:p1] = (tmp[:,:nocc,:nocc,:nocc].transpose(0,2,1,3) -
tmp[:,:nocc,:nocc,:nocc].transpose(0,2,3,1))
eris.ooov[p0:p1] = (tmp[:,:nocc,:nocc,nocc:].transpose(0,2,1,3) -
tmp[:,nocc:,:nocc,:nocc].transpose(0,2,3,1))
eris.ovvv[p0:p1] = (tmp[:,nocc:,nocc:,nocc:].transpose(0,2,1,3) -
tmp[:,nocc:,nocc:,nocc:].transpose(0,2,3,1))
eris.oovv[p0:p1] = (tmp[:,nocc:,:nocc,nocc:].transpose(0,2,1,3) -
tmp[:,nocc:,:nocc,nocc:].transpose(0,2,3,1))
eris.ovov[p0:p1] = (tmp[:,:nocc,nocc:,nocc:].transpose(0,2,1,3) -
tmp[:,nocc:,nocc:,:nocc].transpose(0,2,3,1))
eris.ovvo[p0:p1] = (tmp[:,nocc:,nocc:,:nocc].transpose(0,2,1,3) -
tmp[:,:nocc,nocc:,nocc:].transpose(0,2,3,1))
tmp = None
cput0 = log.timer_debug1('transforming ovvv', *cput0)
eris.vvvv = feri.create_dataset('vvvv', (nvir,nvir,nvir,nvir), dtype)
tril2sq = lib.square_mat_in_trilu_indices(nvir)
fswap = lib.H5TmpFile()
ao2mo.kernel(mycc.mol, (orbv_a,orbv_a,orbv_a,orbv_a), fswap, 'aaaa',
max_memory=max_memory, verbose=log)
ao2mo.kernel(mycc.mol, (orbv_a,orbv_a,orbv_b,orbv_b), fswap, 'aabb',
max_memory=max_memory, verbose=log)
ao2mo.kernel(mycc.mol, (orbv_b,orbv_b,orbv_a,orbv_a), fswap, 'bbaa',
max_memory=max_memory, verbose=log)
ao2mo.kernel(mycc.mol, (orbv_b,orbv_b,orbv_b,orbv_b), fswap, 'bbbb',
max_memory=max_memory, verbose=log)
for p0, p1 in lib.prange(0, nvir, blksize):
off0 = p0*(p0+1)//2
off1 = p1*(p1+1)//2
tmp = np.asarray(fswap['aaaa'][off0:off1])
tmp += np.asarray(fswap['aabb'][off0:off1])
tmp += np.asarray(fswap['bbaa'][off0:off1])
tmp += np.asarray(fswap['bbbb'][off0:off1])
if p0 > 0:
c = tmp[ tril2sq[p0:p1,:p0] - off0 ]
c = lib.unpack_tril(c.reshape((p1-p0)*p0,-1))
eris.vvvv[p0:p1,:p0] = c.reshape(p1-p0,p0,nvir,nvir)
c = tmp[ tril2sq[:p1,p0:p1] - off0 ]
c = lib.unpack_tril(c.reshape((p1-p0)*p1,-1))
eris.vvvv[:p1,p0:p1] = c.reshape(p1,p1-p0,nvir,nvir)
tmp = None
for p0, p1 in lib.prange(0, nvir, blksize):
tmp = np.asarray(eris.vvvv[p0:p1])
eris.vvvv[p0:p1] = tmp.transpose(0,2,1,3) - tmp.transpose(0,2,3,1)
cput0 = log.timer_debug1('transforming vvvv', *cput0)
else: # with orbspin
mo = mo_a + mo_b
orbo = mo[:,:nocc]
orbv = mo[:,nocc:]
max_memory = mycc.max_memory-lib.current_memory()[0]
blksize = min(nocc, max(2, int(max_memory*1e6/8/(nmo**3*2))))
max_memory = max(MEMORYMIN, max_memory)
fswap = lib.H5TmpFile()
ao2mo.kernel(mycc.mol, (orbo,mo,mo,mo), fswap,
max_memory=max_memory, verbose=log)
sym_forbid = orbspin[:,None] != orbspin
for p0, p1 in lib.prange(0, nocc, blksize):
tmp = np.asarray(fswap['eri_mo'][p0*nmo:p1*nmo])
tmp = lib.unpack_tril(tmp).reshape(p1-p0,nmo,nmo,nmo)
tmp[sym_forbid[p0:p1]] = 0
tmp[:,:,sym_forbid] = 0
eris.oooo[p0:p1] = (tmp[:,:nocc,:nocc,:nocc].transpose(0,2,1,3) -
tmp[:,:nocc,:nocc,:nocc].transpose(0,2,3,1))
eris.ooov[p0:p1] = (tmp[:,:nocc,:nocc,nocc:].transpose(0,2,1,3) -
tmp[:,nocc:,:nocc,:nocc].transpose(0,2,3,1))
eris.ovvv[p0:p1] = (tmp[:,nocc:,nocc:,nocc:].transpose(0,2,1,3) -
tmp[:,nocc:,nocc:,nocc:].transpose(0,2,3,1))
eris.oovv[p0:p1] = (tmp[:,nocc:,:nocc,nocc:].transpose(0,2,1,3) -
tmp[:,nocc:,:nocc,nocc:].transpose(0,2,3,1))
eris.ovov[p0:p1] = (tmp[:,:nocc,nocc:,nocc:].transpose(0,2,1,3) -
tmp[:,nocc:,nocc:,:nocc].transpose(0,2,3,1))
eris.ovvo[p0:p1] = (tmp[:,nocc:,nocc:,:nocc].transpose(0,2,1,3) -
tmp[:,:nocc,nocc:,nocc:].transpose(0,2,3,1))
tmp = None
cput0 = log.timer_debug1('transforming ovvv', *cput0)
eris.vvvv = feri.create_dataset('vvvv', (nvir,nvir,nvir,nvir), dtype)
sym_forbid = (orbspin[nocc:,None]!=orbspin[nocc:])[np.tril_indices(nvir)]
tril2sq = lib.square_mat_in_trilu_indices(nvir)
fswap = lib.H5TmpFile()
ao2mo.kernel(mycc.mol, orbv, fswap, max_memory=max_memory, verbose=log)
for p0, p1 in lib.prange(0, nvir, blksize):
off0 = p0*(p0+1)//2
off1 = p1*(p1+1)//2
tmp = np.asarray(fswap['eri_mo'][off0:off1])
tmp[sym_forbid[off0:off1]] = 0
tmp[:,sym_forbid] = 0
if p0 > 0:
c = tmp[ tril2sq[p0:p1,:p0] - off0 ]
c = lib.unpack_tril(c.reshape((p1-p0)*p0,-1))
eris.vvvv[p0:p1,:p0] = c.reshape(p1-p0,p0,nvir,nvir)
c = tmp[ tril2sq[:p1,p0:p1] - off0 ]
c = lib.unpack_tril(c.reshape((p1-p0)*p1,-1))
eris.vvvv[:p1,p0:p1] = c.reshape(p1,p1-p0,nvir,nvir)
tmp = None
for p0, p1 in lib.prange(0, nvir, blksize):
tmp = np.asarray(eris.vvvv[p0:p1])
eris.vvvv[p0:p1] = tmp.transpose(0,2,1,3) - tmp.transpose(0,2,3,1)
cput0 = log.timer_debug1('transforming vvvv', *cput0)
return eris