def IX_intermediates(mycc, t1, t2, l1, l2, eris=None, d1=None, d2=None):
if eris is None:
# Note eris are in Chemist's notation
eris = ccsd._ERIS(mycc)
if d1 is None:
d1 = ccsd_rdm.gamma1_intermediates(mycc, t1, t2, l1, l2)
if d2 is None:
d2 = ccsd_rdm.gamma2_incore(mycc, t1, t2, l1, l2)
doo, dov, dvo, dvv = d1
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = d2
log = logger.Logger(mycc.stdout, mycc.verbose)
nocc, nvir = t1.shape
nov = nocc * nvir
# Note Ioo, Ivv are not hermitian
Ioo = numpy.zeros((nocc, nocc))
Ivv = numpy.zeros((nvir, nvir))
Ivo = numpy.zeros((nvir, nocc))
Xvo = numpy.zeros((nvir, nocc))
eris_oooo = _cp(eris.oooo)
eris_ooov = _cp(eris.ooov)
d_oooo = _cp(doooo)
d_oooo = _cp(d_oooo + d_oooo.transpose(1, 0, 2, 3))
#:Ioo += numpy.einsum('jmlk,imlk->ij', d_oooo, eris_oooo) * 2
Ioo += lib.dot(eris_oooo.reshape(nocc, -1), d_oooo.reshape(nocc, -1).T, 2)
d_oooo = _cp(d_oooo.transpose(0, 2, 3, 1))
#:Xvo += numpy.einsum('iljk,ljka->ai', d_oooo, eris_ooov) * 2
Xvo += lib.dot(
eris_ooov.reshape(-1, nvir).T,
d_oooo.reshape(nocc, -1).T, 2)
Xvo += (numpy.einsum('kj,kjia->ai', doo, eris_ooov) * 4 -
numpy.einsum('kj,ikja->ai', doo + doo.T, eris_ooov))
eris_oooo = eris_ooov = d_oooo = None
d_ooov = _cp(dooov)
eris_oooo = _cp(eris.oooo)
eris_ooov = _cp(eris.ooov)
#:Ivv += numpy.einsum('ijkb,ijka->ab', d_ooov, eris_ooov)
#:Ivo += numpy.einsum('jlka,jlki->ai', d_ooov, eris_oooo)
Ivv += lib.dot(eris_ooov.reshape(-1, nvir).T, d_ooov.reshape(-1, nvir))
Ivo += lib.dot(d_ooov.reshape(-1, nvir).T, eris_oooo.reshape(-1, nocc))
#:Ioo += numpy.einsum('klja,klia->ij', d_ooov, eris_ooov)
#:Xvo += numpy.einsum('kjib,kjba->ai', d_ooov, eris.oovv)
eris_oovv = _cp(eris.oovv)
tmp = _cp(d_ooov.transpose(0, 1, 3, 2).reshape(-1, nocc))
tmpooov = _cp(eris_ooov.transpose(0, 1, 3, 2))
Ioo += lib.dot(tmpooov.reshape(-1, nocc).T, tmp)
Xvo += lib.dot(eris_oovv.reshape(-1, nvir).T, tmp)
eris_oooo = tmp = None
d_ooov = d_ooov + d_ooov.transpose(1, 0, 2, 3)
eris_ovov = _cp(eris.ovov)
#:Ioo += numpy.einsum('jlka,ilka->ij', d_ooov, eris_ooov)
#:Xvo += numpy.einsum('ijkb,kbja->ai', d_ooov, eris.ovov)
Ioo += lib.dot(eris_ooov.reshape(nocc, -1), d_ooov.reshape(nocc, -1).T)
Xvo += lib.dot(
eris_ovov.reshape(-1, nvir).T,
_cp(d_ooov.transpose(0, 2, 3, 1).reshape(nocc, -1)).T)
d_ooov = None
#:Ioo += numpy.einsum('kjba,kiba->ij', d_oovv, eris.oovv)
#:Ivv += numpy.einsum('ijcb,ijca->ab', d_oovv, eris.oovv)
#:Ivo += numpy.einsum('kjba,kjib->ai', d_oovv, eris.ooov)
d_oovv = _cp(doovv + doovv.transpose(1, 0, 3, 2))
for i in range(nocc):
Ioo += lib.dot(eris_oovv[i].reshape(nocc, -1),
d_oovv[i].reshape(nocc, -1).T)
Ivv += lib.dot(eris_oovv.reshape(-1, nvir).T, d_oovv.reshape(-1, nvir))
Ivo += lib.dot(d_oovv.reshape(-1, nvir).T, tmpooov.reshape(-1, nocc))
d_oovv = _ccsd.precontract(d_oovv.reshape(-1, nvir,
nvir)).reshape(nocc, nocc, -1)
eris_ooov = tmpooov = None
blksize = 4
d_ovov = numpy.empty((nocc, nvir, nocc, nvir))
for p0, p1 in prange(0, nocc, blksize):
d_ovov[p0:p1] = _cp(dovov[p0:p1])
d_ovvo = _cp(dovvo[p0:p1])
for i in range(p0, p1):
d_ovov[i] += d_ovvo[i - p0].transpose(0, 2, 1)
d_ovvo = None
#:d_ovov = d_ovov + d_ovov.transpose(2,3,0,1)
lib.transpose_sum(d_ovov.reshape(nov, nov), inplace=True)
#:Ivo += numpy.einsum('jbka,jbki->ai', d_ovov, eris.ovoo)
Ivo += lib.dot(
d_ovov.reshape(-1, nvir).T,
_cp(eris.ovoo).reshape(-1, nocc))
#:Ioo += numpy.einsum('jakb,iakb->ij', d_ovov, eris.ovov)
#:Ivv += numpy.einsum('jcib,jcia->ab', d_ovov, eris.ovov)
Ioo += lib.dot(eris_ovov.reshape(nocc, -1), d_ovov.reshape(nocc, -1).T)
Ivv += lib.dot(eris_ovov.reshape(-1, nvir).T, d_ovov.reshape(-1, nvir))
nvir_pair = nvir * (nvir + 1) // 2
bufe_ovvv = numpy.empty((blksize, nvir, nvir, nvir))
bufc_ovvv = numpy.empty((blksize, nvir, nvir_pair))
bufc_ovvv.data = bufe_ovvv.data
c_vvvo = numpy.empty((nvir_pair, nvir, nocc))
for p0, p1 in prange(0, nocc, blksize):
d_ovvv = numpy.empty((p1 - p0, nvir, nvir, nvir))
#:Ivo += numpy.einsum('jadc,jidc->ai', d_ovvv, eris_oovv)
for i in range(p1 - p0):
lib.dot(dovvv[p0 + i].reshape(nvir, -1),
eris_oovv[p0 + i].reshape(nocc, -1).T, 1, Ivo, 1)
c_ovvv = bufc_ovvv[:p1 - p0]
# tril part of (d_ovvv + d_ovvv.transpose(0,1,3,2))
_ccsd.precontract(dovvv[p0:p1].reshape(-1, nvir, nvir), out=c_ovvv)
for i0, i1, in prange(0, nvir_pair, BLKSIZE):
for j0, j1 in prange(0, nvir, BLKSIZE // (p1 - p0) + 1):
c_vvvo[i0:i1, j0:j1, p0:p1] = c_ovvv[:, j0:j1,
i0:i1].transpose(2, 1, 0)
eris_ovx = _cp(eris.ovvv[p0:p1])
#:Xvo += numpy.einsum('jibc,jabc->ai', d_oovv, eris_ovvv)
#:Ivv += numpy.einsum('ibdc,iadc->ab', d_ovvv, eris_ovvv)
for i in range(p1 - p0):
lib.dot(eris_ovx[i].reshape(nvir, -1),
d_oovv[p0 + i].reshape(nocc, -1).T, 1, Xvo, 1)
lib.dot(eris_ovx[i].reshape(nvir, -1),
c_ovvv[i].reshape(nvir, -1).T, 1, Ivv, 1)
eris_ovvv = bufe_ovvv[:p1 - p0]
lib.unpack_tril(eris_ovx.reshape(-1, nvir_pair),
out=eris_ovvv.reshape(-1, nvir**2))
eris_ovx = None
#:Xvo += numpy.einsum('icjb,acjb->ai', d_ovov, eris_vvov)
d_ovvo = _cp(d_ovov[p0:p1].transpose(0, 1, 3, 2))
lib.dot(
eris_ovvv.reshape(-1, nvir).T, d_ovvo.reshape(-1, nocc), 1, Xvo, 1)
e_ovvo, d_ovvo = d_ovvo, None
for i in range(p1 - p0):
d_ovvv[i] = _ccsd.sum021(dovvv[p0 + i])
e_ovvo[i] = eris_ovov[p0 + i].transpose(0, 2, 1)
#:Ivo += numpy.einsum('jcab,jcib->ai', d_ovvv, eris_ovov)
#:Ivv += numpy.einsum('icdb,icda->ab', d_ovvv, eris_ovvv)
lib.dot(
d_ovvv.reshape(-1, nvir).T, e_ovvo[:p1 - p0].reshape(-1, nocc), 1,
Ivo, 1)
lib.dot(
eris_ovvv.reshape(-1, nvir).T, d_ovvv.reshape(-1, nvir), 1, Ivv, 1)
Xvo[:, p0:p1] += (numpy.einsum('cb,iacb->ai', dvv, eris_ovvv) * 4 -
numpy.einsum('cb,icba->ai', dvv + dvv.T, eris_ovvv))
d_oovv = d_ovvv = bufc_ovvv = bufe_ovvv = None
eris_ovov = eris_ovvv = eris_oovv = e_ovvo = None
eris_ovvv = _cp(eris.ovvv)
bufe_vvvo = numpy.empty((blksize * nvir, nvir, nocc))
bufe_vvvv = numpy.empty((blksize * nvir, nvir, nvir))
bufd_vvvv = numpy.empty((blksize * nvir, nvir, nvir))
for p0, p1 in prange(0, nvir, blksize):
off0 = p0 * (p0 + 1) // 2
off1 = p1 * (p1 + 1) // 2
d_vvvv = _cp(dvvvv[off0:off1]) * 4
for i in range(p0, p1):
d_vvvv[i * (i + 1) // 2 + i - off0] *= .5
d_vvvv = lib.unpack_tril(d_vvvv, out=bufd_vvvv[:off1 - off0])
eris_vvvv = lib.unpack_tril(eris.vvvv[off0:off1],
out=bufe_vvvv[:off1 - off0])
#:Ivv += numpy.einsum('decb,deca->ab', d_vvvv, eris_vvvv) * 2
#:Xvo += numpy.einsum('icdb,acdb->ai', d_ovvv, eris_vvvv)
lib.dot(
eris_vvvv.reshape(-1, nvir).T, d_vvvv.reshape(-1, nvir), 2, Ivv, 1)
d_vvvo = _cp(c_vvvo[off0:off1])
lib.dot(
eris_vvvv.reshape(-1, nvir).T, d_vvvo.reshape(-1, nocc), 1, Xvo, 1)
#:Ioo += numpy.einsum('abjc,abci->ij', d_vvov, eris_vvvo)
#:Ivo += numpy.einsum('dbca,dbci->ai', d_vvvv, eris_vvvo) * 2
eris_vvvo = bufe_vvvo[:off1 - off0]
for i0, i1 in prange(off0, off1, BLKSIZE):
for j0, j1, in prange(0, nvir, BLKSIZE // nocc + 1):
eris_vvvo[i0 - off0:i1 - off0,
j0:j1, :] = eris_ovvv[:, j0:j1,
i0:i1].transpose(2, 1, 0)
lib.dot(
eris_vvvo.reshape(-1, nocc).T, d_vvvo.reshape(-1, nocc), 1, Ioo, 1)
lib.dot(
d_vvvv.reshape(-1, nvir).T, eris_vvvo.reshape(-1, nocc), 2, Ivo, 1)
Ioo *= -1
Ivv *= -1
Ivo *= -1
Xvo += Ivo
return Ioo, Ivv, Ivo, Xvo
def IX_intermediates(mycc, t1, t2, l1, l2, eris=None, d1=None, d2=None):
if eris is None:
# Note eris are in Chemist's notation
eris = ccsd._ERIS(mycc)
if d1 is None:
d1 = ccsd_rdm.gamma1_intermediates(mycc, t1, t2, l1, l2)
doo, dov, dvo, dvv = d1
if d2 is None:
_d2tmpfile = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
fd2intermediate = h5py.File(_d2tmpfile.name, 'w')
ccsd_rdm.gamma2_outcore(mycc, t1, t2, l1, l2, fd2intermediate)
dovov = fd2intermediate['dovov']
dvvvv = fd2intermediate['dvvvv']
doooo = fd2intermediate['doooo']
doovv = fd2intermediate['doovv']
dovvo = fd2intermediate['dovvo']
dovvv = fd2intermediate['dovvv']
dooov = fd2intermediate['dooov']
else:
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = d2
log = logger.Logger(mycc.stdout, mycc.verbose)
nocc, nvir = t1.shape
nov = nocc * nvir
nvir_pair = nvir * (nvir + 1) // 2
_tmpfile = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
fswap = h5py.File(_tmpfile.name, 'w')
fswap.create_group('e_vvov')
fswap.create_group('c_vvov')
# Note Ioo, Ivv are not hermitian
Ioo = numpy.zeros((nocc, nocc))
Ivv = numpy.zeros((nvir, nvir))
Ivo = numpy.zeros((nvir, nocc))
Xvo = numpy.zeros((nvir, nocc))
eris_oooo = _cp(eris.oooo)
eris_ooov = _cp(eris.ooov)
d_oooo = _cp(doooo)
d_oooo = _cp(d_oooo + d_oooo.transpose(1, 0, 2, 3))
#:Ioo += numpy.einsum('jmlk,imlk->ij', d_oooo, eris_oooo) * 2
Ioo += lib.dot(eris_oooo.reshape(nocc, -1), d_oooo.reshape(nocc, -1).T, 2)
d_oooo = _cp(d_oooo.transpose(0, 2, 3, 1))
#:Xvo += numpy.einsum('iljk,ljka->ai', d_oooo, eris_ooov) * 2
Xvo += lib.dot(
eris_ooov.reshape(-1, nvir).T,
d_oooo.reshape(nocc, -1).T, 2)
Xvo += (numpy.einsum('kj,kjia->ai', doo, eris_ooov) * 4 - numpy.einsum(
'kj,ikja->ai', doo + doo.T, eris_ooov))
eris_oooo = eris_ooov = d_oooo = None
d_ovov = numpy.empty((nocc, nvir, nocc, nvir))
blksize = 8
for p0, p1 in prange(0, nocc, blksize):
d_ovov[p0:p1] = _cp(dovov[p0:p1])
d_ovvo = _cp(dovvo[p0:p1])
for i in range(p0, p1):
d_ovov[i] += d_ovvo[i - p0].transpose(0, 2, 1)
d_ovvo = None
d_ovov = lib.transpose_sum(d_ovov.reshape(nov, nov)).reshape(
nocc, nvir, nocc, nvir)
#:Ivo += numpy.einsum('jbka,jbki->ai', d_ovov, eris.ovoo)
Ivo += lib.dot(
d_ovov.reshape(-1, nvir).T,
_cp(eris.ovoo).reshape(-1, nocc))
eris_ovov = _cp(eris.ovov)
#:Ioo += numpy.einsum('jakb,iakb->ij', d_ovov, eris.ovov)
#:Ivv += numpy.einsum('jcib,jcia->ab', d_ovov, eris.ovov)
Ioo += lib.dot(eris_ovov.reshape(nocc, -1), d_ovov.reshape(nocc, -1).T)
Ivv += lib.dot(eris_ovov.reshape(-1, nvir).T, d_ovov.reshape(-1, nvir))
eris_ovov = None
fswap['dovvo'] = d_ovov.transpose(0, 1, 3, 2)
d_ovov = None
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = max(nvir**3 * 2.5, nvir**3 * 2 + nocc * nvir**2)
blksize = max(ccsd.BLKMIN, int(max_memory * 1e6 / 8 / unit))
iobuflen = int(256e6 / 8 / (blksize * nvir))
log.debug1(
'IX_intermediates pass 1: block size = %d, nocc = %d in %d blocks',
blksize, nocc, int((nocc + blksize - 1) / blksize))
for istep, (p0, p1) in enumerate(prange(0, nocc, blksize)):
d_ooov = _cp(dooov[p0:p1])
eris_oooo = _cp(eris.oooo[p0:p1])
eris_ooov = _cp(eris.ooov[p0:p1])
#:Ivv += numpy.einsum('ijkb,ijka->ab', d_ooov, eris_ooov)
#:Ivo += numpy.einsum('jlka,jlki->ai', d_ooov, eris_oooo)
Ivv += lib.dot(eris_ooov.reshape(-1, nvir).T, d_ooov.reshape(-1, nvir))
Ivo += lib.dot(d_ooov.reshape(-1, nvir).T, eris_oooo.reshape(-1, nocc))
#:Ioo += numpy.einsum('klja,klia->ij', d_ooov, eris_ooov)
#:Xvo += numpy.einsum('kjib,kjba->ai', d_ooov, eris.oovv)
eris_oovv = _cp(eris.oovv[p0:p1])
tmp = _cp(d_ooov.transpose(0, 1, 3, 2).reshape(-1, nocc))
Ioo += lib.dot(
_cp(eris_ooov.transpose(0, 1, 3, 2).reshape(-1, nocc)).T, tmp)
Xvo += lib.dot(eris_oovv.reshape(-1, nvir).T, tmp)
eris_oooo = tmp = None
d_ooov = d_ooov + dooov[:, p0:p1].transpose(1, 0, 2, 3)
eris_ovov = _cp(eris.ovov[p0:p1])
#:Ioo += numpy.einsum('ljka,lika->ij', d_ooov, eris_ooov)
#:Xvo += numpy.einsum('jikb,jakb->ai', d_ooov, eris_ovov)
for i in range(p1 - p0):
lib.dot(eris_ooov[i].reshape(nocc, -1), d_ooov[i].reshape(
nocc, -1).T, 1, Ioo, 1)
lib.dot(eris_ovov[i].reshape(nvir, -1), d_ooov[i].reshape(
nocc, -1).T, 1, Xvo, 1)
d_ooov = None
#:Ioo += numpy.einsum('kjba,kiba->ij', d_oovv, eris.oovv)
#:Ivv += numpy.einsum('ijcb,ijca->ab', d_oovv, eris.oovv)
#:Ivo += numpy.einsum('kjba,kjib->ai', d_oovv, eris.ooov)
d_oovv = _cp(doovv[p0:p1]) + doovv[:, p0:p1].transpose(1, 0, 3, 2)
for i in range(p1 - p0):
Ioo += lib.dot(eris_oovv[i].reshape(nocc, -1), d_oovv[i].reshape(
nocc, -1).T)
Ivv += lib.dot(eris_oovv.reshape(-1, nvir).T, d_oovv.reshape(-1, nvir))
Ivo += lib.dot(
d_oovv.reshape(-1, nvir).T,
_cp(eris_ooov.transpose(0, 1, 3, 2).reshape(-1, nocc)))
eris_ooov = None
d_oovv = _ccsd.precontract(d_oovv.reshape(-1, nvir, nvir)).reshape(
p1 - p0, nocc, -1)
d_ovvv = numpy.empty((p1 - p0, nvir, nvir, nvir))
ao2mo.outcore._load_from_h5g(dovvv, p0 * nvir, p1 * nvir,
d_ovvv.reshape(-1, nvir**2))
#:Ivo += numpy.einsum('jadc,jidc->ai', d_ovvv, eris_oovv)
for i in range(p1 - p0):
Ivo += lib.dot(d_ovvv[i].reshape(nvir, -1), eris_oovv[i].reshape(
nocc, -1).T)
eris_oovv = None
# tril part of (d_ovvv + d_ovvv.transpose(0,1,3,2))
c_ovvv = _ccsd.precontract(d_ovvv.reshape(-1, nvir, nvir))
ao2mo.outcore._transpose_to_h5g(fswap, 'c_vvov/%d' % istep, c_ovvv,
iobuflen)
c_ovvv = c_ovvv.reshape(-1, nvir, nvir_pair)
eris_ovx = _cp(eris.ovvv[p0:p1])
ao2mo.outcore._transpose_to_h5g(fswap, 'e_vvov/%d' % istep,
eris_ovx.reshape(-1, nvir_pair),
iobuflen)
#:Xvo += numpy.einsum('jibc,jabc->ai', d_oovv, eris_ovvv)
#:Ivv += numpy.einsum('ibdc,iadc->ab', d_ovvv, eris_ovvv)
for i in range(p1 - p0):
lib.dot(eris_ovx[i].reshape(nvir, -1),
d_oovv[i].reshape(nocc, -1).T, 1, Xvo, 1)
lib.dot(eris_ovx[i].reshape(nvir, -1),
c_ovvv[i].reshape(nvir, -1).T, 1, Ivv, 1)
c_ovvv = d_oovv = None
eris_ovvo = numpy.empty((p1 - p0, nvir, nvir, nocc))
for i in range(p1 - p0):
d_ovvv[i] = _ccsd.sum021(d_ovvv[i])
eris_ovvo[i] = eris_ovov[i].transpose(0, 2, 1)
#:Ivo += numpy.einsum('abjc,ibjc->ai', d_ovvv, eris_ovov)
Ivo += lib.dot(d_ovvv.reshape(-1, nvir).T, eris_ovvo.reshape(-1, nocc))
eris_ovvo = eris_ovov = None
eris_ovvv = lib.unpack_tril(eris_ovx.reshape(-1, nvir_pair))
eris_ovx = None
eris_ovvv = eris_ovvv.reshape(p1 - p0, nvir, nvir, nvir)
#:Ivv += numpy.einsum('icdb,icda->ab', d_ovvv, eris_ovvv)
#:Xvo += numpy.einsum('jibc,jabc->ai', d_oovv, eris_ovvv)
Ivv += lib.dot(eris_ovvv.reshape(-1, nvir).T, d_ovvv.reshape(-1, nvir))
Xvo[:, p0:p1] += (numpy.einsum('cb,iacb->ai', dvv, eris_ovvv) * 4 -
numpy.einsum('cb,icba->ai', dvv + dvv.T, eris_ovvv))
d_ovvo = _cp(fswap['dovvo'][p0:p1])
#:Xvo += numpy.einsum('jbic,jbca->ai', d_ovov, eris_ovvv)
lib.dot(
eris_ovvv.reshape(-1, nvir).T, d_ovvo.reshape(-1, nocc), 1, Xvo, 1)
d_ovvv = d_ovvo = eris_ovvv = None
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = nocc * nvir**2 + nvir**3 * 2.5
blksize = max(ccsd.BLKMIN, int(max_memory * 1e6 / 8 / unit))
log.debug1(
'IX_intermediates pass 2: block size = %d, nocc = %d in %d blocks',
blksize, nocc, int((nocc + blksize - 1) / blksize))
for p0, p1 in prange(0, nvir, blksize):
off0 = p0 * (p0 + 1) // 2
off1 = p1 * (p1 + 1) // 2
d_vvvv = _cp(dvvvv[off0:off1]) * 4
for i in range(p0, p1):
d_vvvv[i * (i + 1) // 2 + i - off0] *= .5
d_vvvv = lib.unpack_tril(d_vvvv)
eris_vvvv = lib.unpack_tril(_cp(eris.vvvv[off0:off1]))
#:Ivv += numpy.einsum('decb,deca->ab', d_vvvv, eris_vvvv) * 2
#:Xvo += numpy.einsum('dbic,dbca->ai', d_vvov, eris_vvvv)
lib.dot(
eris_vvvv.reshape(-1, nvir).T, d_vvvv.reshape(-1, nvir), 2, Ivv, 1)
#:d_vvvv = _cp(d_vvvv + d_vvvv.transpose(0,1,3,2))
d_vvov = numpy.empty((off1 - off0, nocc, nvir))
ao2mo.outcore._load_from_h5g(fswap['c_vvov'], off0, off1,
d_vvov.reshape(-1, nov))
d_vvvo = _cp(d_vvov.transpose(0, 2, 1))
lib.dot(
eris_vvvv.reshape(-1, nvir).T, d_vvvo.reshape(-1, nocc), 1, Xvo, 1)
d_vvov = eris_vvvv = None
eris_vvov = numpy.empty((off1 - off0, nocc, nvir))
ao2mo.outcore._load_from_h5g(fswap['e_vvov'], off0, off1,
eris_vvov.reshape(-1, nov))
eris_vvvo = _cp(eris_vvov.transpose(0, 2, 1))
#:Ioo += numpy.einsum('abjc,abci->ij', d_vvov, eris_vvvo)
#:Ivo += numpy.einsum('dbca,dbci->ai', d_vvvv, eris_vvvo) * 2
lib.dot(
d_vvvv.reshape(-1, nvir).T, eris_vvvo.reshape(-1, nocc), 2, Ivo, 1)
lib.dot(
eris_vvvo.reshape(-1, nocc).T, d_vvvo.reshape(-1, nocc), 1, Ioo, 1)
eris_vvov = eris_vovv = d_vvvv = None
del (fswap['e_vvov'])
del (fswap['c_vvov'])
del (fswap['dovvo'])
fswap.close()
_tmpfile = None
if d2 is None:
for key in fd2intermediate.keys():
del (fd2intermediate[key])
fd2intermediate.close()
_d2tmpfile = None
Ioo *= -1
Ivv *= -1
Ivo *= -1
Xvo += Ivo
return Ioo, Ivv, Ivo, Xvo
def IX_intermediates(mycc, t1, t2, l1, l2, eris=None, d1=None, d2=None):
if eris is None:
# Note eris are in Chemist's notation
eris = ccsd._ERIS(mycc)
if d1 is None:
d1 = ccsd_rdm.gamma1_intermediates(mycc, t1, t2, l1, l2)
doo, dov, dvo, dvv = d1
if d2 is None:
_d2tmpfile = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
fd2intermediate = h5py.File(_d2tmpfile.name, 'w')
ccsd_rdm.gamma2_outcore(mycc, t1, t2, l1, l2, fd2intermediate)
dovov = fd2intermediate['dovov']
dvvvv = fd2intermediate['dvvvv']
doooo = fd2intermediate['doooo']
doovv = fd2intermediate['doovv']
dovvo = fd2intermediate['dovvo']
dovvv = fd2intermediate['dovvv']
dooov = fd2intermediate['dooov']
else:
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = d2
log = logger.Logger(mycc.stdout, mycc.verbose)
nocc, nvir = t1.shape
nov = nocc * nvir
nvir_pair = nvir * (nvir + 1) // 2
_tmpfile = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
fswap = h5py.File(_tmpfile.name, 'w')
fswap.create_group('e_vvov')
fswap.create_group('c_vvov')
# Note Ioo, Ivv are not hermitian
Ioo = numpy.zeros((nocc, nocc))
Ivv = numpy.zeros((nvir, nvir))
Ivo = numpy.zeros((nvir, nocc))
Xvo = numpy.zeros((nvir, nocc))
eris_oooo = _cp(eris.oooo)
eris_ooov = _cp(eris.ooov)
d_oooo = _cp(doooo)
d_oooo = _cp(d_oooo + d_oooo.transpose(1, 0, 2, 3))
#:Ioo += numpy.einsum('jmlk,imlk->ij', d_oooo, eris_oooo) * 2
Ioo += lib.dot(eris_oooo.reshape(nocc, -1), d_oooo.reshape(nocc, -1).T, 2)
d_oooo = _cp(d_oooo.transpose(0, 2, 3, 1))
#:Xvo += numpy.einsum('iljk,ljka->ai', d_oooo, eris_ooov) * 2
Xvo += lib.dot(
eris_ooov.reshape(-1, nvir).T,
d_oooo.reshape(nocc, -1).T, 2)
Xvo += (numpy.einsum('kj,kjia->ai', doo, eris_ooov) * 4 -
numpy.einsum('kj,ikja->ai', doo + doo.T, eris_ooov))
eris_oooo = eris_ooov = d_oooo = None
d_ovov = numpy.empty((nocc, nvir, nocc, nvir))
blksize = 8
for p0, p1 in prange(0, nocc, blksize):
d_ovov[p0:p1] = _cp(dovov[p0:p1])
d_ovvo = _cp(dovvo[p0:p1])
for i in range(p0, p1):
d_ovov[i] += d_ovvo[i - p0].transpose(0, 2, 1)
d_ovvo = None
d_ovov = lib.transpose_sum(d_ovov.reshape(nov, nov)).reshape(
nocc, nvir, nocc, nvir)
#:Ivo += numpy.einsum('jbka,jbki->ai', d_ovov, eris.ovoo)
Ivo += lib.dot(
d_ovov.reshape(-1, nvir).T,
_cp(eris.ovoo).reshape(-1, nocc))
eris_ovov = _cp(eris.ovov)
#:Ioo += numpy.einsum('jakb,iakb->ij', d_ovov, eris.ovov)
#:Ivv += numpy.einsum('jcib,jcia->ab', d_ovov, eris.ovov)
Ioo += lib.dot(eris_ovov.reshape(nocc, -1), d_ovov.reshape(nocc, -1).T)
Ivv += lib.dot(eris_ovov.reshape(-1, nvir).T, d_ovov.reshape(-1, nvir))
eris_ovov = None
fswap['dovvo'] = d_ovov.transpose(0, 1, 3, 2)
d_ovov = None
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = max(nvir**3 * 2.5, nvir**3 * 2 + nocc * nvir**2)
blksize = max(ccsd.BLKMIN, int(max_memory * 1e6 / 8 / unit))
iobuflen = int(256e6 / 8 / (blksize * nvir))
log.debug1(
'IX_intermediates pass 1: block size = %d, nocc = %d in %d blocks',
blksize, nocc, int((nocc + blksize - 1) / blksize))
for istep, (p0, p1) in enumerate(prange(0, nocc, blksize)):
d_ooov = _cp(dooov[p0:p1])
eris_oooo = _cp(eris.oooo[p0:p1])
eris_ooov = _cp(eris.ooov[p0:p1])
#:Ivv += numpy.einsum('ijkb,ijka->ab', d_ooov, eris_ooov)
#:Ivo += numpy.einsum('jlka,jlki->ai', d_ooov, eris_oooo)
Ivv += lib.dot(eris_ooov.reshape(-1, nvir).T, d_ooov.reshape(-1, nvir))
Ivo += lib.dot(d_ooov.reshape(-1, nvir).T, eris_oooo.reshape(-1, nocc))
#:Ioo += numpy.einsum('klja,klia->ij', d_ooov, eris_ooov)
#:Xvo += numpy.einsum('kjib,kjba->ai', d_ooov, eris.oovv)
eris_oovv = _cp(eris.oovv[p0:p1])
tmp = _cp(d_ooov.transpose(0, 1, 3, 2).reshape(-1, nocc))
Ioo += lib.dot(
_cp(eris_ooov.transpose(0, 1, 3, 2).reshape(-1, nocc)).T, tmp)
Xvo += lib.dot(eris_oovv.reshape(-1, nvir).T, tmp)
eris_oooo = tmp = None
d_ooov = d_ooov + dooov[:, p0:p1].transpose(1, 0, 2, 3)
eris_ovov = _cp(eris.ovov[p0:p1])
#:Ioo += numpy.einsum('ljka,lika->ij', d_ooov, eris_ooov)
#:Xvo += numpy.einsum('jikb,jakb->ai', d_ooov, eris_ovov)
for i in range(p1 - p0):
lib.dot(eris_ooov[i].reshape(nocc, -1),
d_ooov[i].reshape(nocc, -1).T, 1, Ioo, 1)
lib.dot(eris_ovov[i].reshape(nvir, -1),
d_ooov[i].reshape(nocc, -1).T, 1, Xvo, 1)
d_ooov = None
#:Ioo += numpy.einsum('kjba,kiba->ij', d_oovv, eris.oovv)
#:Ivv += numpy.einsum('ijcb,ijca->ab', d_oovv, eris.oovv)
#:Ivo += numpy.einsum('kjba,kjib->ai', d_oovv, eris.ooov)
d_oovv = _cp(doovv[p0:p1]) + doovv[:, p0:p1].transpose(1, 0, 3, 2)
for i in range(p1 - p0):
Ioo += lib.dot(eris_oovv[i].reshape(nocc, -1),
d_oovv[i].reshape(nocc, -1).T)
Ivv += lib.dot(eris_oovv.reshape(-1, nvir).T, d_oovv.reshape(-1, nvir))
Ivo += lib.dot(
d_oovv.reshape(-1, nvir).T,
_cp(eris_ooov.transpose(0, 1, 3, 2).reshape(-1, nocc)))
eris_ooov = None
d_oovv = _ccsd.precontract(d_oovv.reshape(-1, nvir, nvir)).reshape(
p1 - p0, nocc, -1)
d_ovvv = numpy.empty((p1 - p0, nvir, nvir, nvir))
ao2mo.outcore._load_from_h5g(dovvv, p0 * nvir, p1 * nvir,
d_ovvv.reshape(-1, nvir**2))
#:Ivo += numpy.einsum('jadc,jidc->ai', d_ovvv, eris_oovv)
for i in range(p1 - p0):
Ivo += lib.dot(d_ovvv[i].reshape(nvir, -1),
eris_oovv[i].reshape(nocc, -1).T)
eris_oovv = None
# tril part of (d_ovvv + d_ovvv.transpose(0,1,3,2))
c_ovvv = _ccsd.precontract(d_ovvv.reshape(-1, nvir, nvir))
ao2mo.outcore._transpose_to_h5g(fswap, 'c_vvov/%d' % istep, c_ovvv,
iobuflen)
c_ovvv = c_ovvv.reshape(-1, nvir, nvir_pair)
eris_ovx = _cp(eris.ovvv[p0:p1])
ao2mo.outcore._transpose_to_h5g(fswap, 'e_vvov/%d' % istep,
eris_ovx.reshape(-1, nvir_pair),
iobuflen)
#:Xvo += numpy.einsum('jibc,jabc->ai', d_oovv, eris_ovvv)
#:Ivv += numpy.einsum('ibdc,iadc->ab', d_ovvv, eris_ovvv)
for i in range(p1 - p0):
lib.dot(eris_ovx[i].reshape(nvir, -1),
d_oovv[i].reshape(nocc, -1).T, 1, Xvo, 1)
lib.dot(eris_ovx[i].reshape(nvir, -1),
c_ovvv[i].reshape(nvir, -1).T, 1, Ivv, 1)
c_ovvv = d_oovv = None
eris_ovvo = numpy.empty((p1 - p0, nvir, nvir, nocc))
for i in range(p1 - p0):
d_ovvv[i] = _ccsd.sum021(d_ovvv[i])
eris_ovvo[i] = eris_ovov[i].transpose(0, 2, 1)
#:Ivo += numpy.einsum('abjc,ibjc->ai', d_ovvv, eris_ovov)
Ivo += lib.dot(d_ovvv.reshape(-1, nvir).T, eris_ovvo.reshape(-1, nocc))
eris_ovvo = eris_ovov = None
eris_ovvv = lib.unpack_tril(eris_ovx.reshape(-1, nvir_pair))
eris_ovx = None
eris_ovvv = eris_ovvv.reshape(p1 - p0, nvir, nvir, nvir)
#:Ivv += numpy.einsum('icdb,icda->ab', d_ovvv, eris_ovvv)
#:Xvo += numpy.einsum('jibc,jabc->ai', d_oovv, eris_ovvv)
Ivv += lib.dot(eris_ovvv.reshape(-1, nvir).T, d_ovvv.reshape(-1, nvir))
Xvo[:, p0:p1] += (numpy.einsum('cb,iacb->ai', dvv, eris_ovvv) * 4 -
numpy.einsum('cb,icba->ai', dvv + dvv.T, eris_ovvv))
d_ovvo = _cp(fswap['dovvo'][p0:p1])
#:Xvo += numpy.einsum('jbic,jbca->ai', d_ovov, eris_ovvv)
lib.dot(
eris_ovvv.reshape(-1, nvir).T, d_ovvo.reshape(-1, nocc), 1, Xvo, 1)
d_ovvv = d_ovvo = eris_ovvv = None
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = nocc * nvir**2 + nvir**3 * 2.5
blksize = max(ccsd.BLKMIN, int(max_memory * 1e6 / 8 / unit))
log.debug1(
'IX_intermediates pass 2: block size = %d, nocc = %d in %d blocks',
blksize, nocc, int((nocc + blksize - 1) / blksize))
for p0, p1 in prange(0, nvir, blksize):
off0 = p0 * (p0 + 1) // 2
off1 = p1 * (p1 + 1) // 2
d_vvvv = _cp(dvvvv[off0:off1]) * 4
for i in range(p0, p1):
d_vvvv[i * (i + 1) // 2 + i - off0] *= .5
d_vvvv = lib.unpack_tril(d_vvvv)
eris_vvvv = lib.unpack_tril(_cp(eris.vvvv[off0:off1]))
#:Ivv += numpy.einsum('decb,deca->ab', d_vvvv, eris_vvvv) * 2
#:Xvo += numpy.einsum('dbic,dbca->ai', d_vvov, eris_vvvv)
lib.dot(
eris_vvvv.reshape(-1, nvir).T, d_vvvv.reshape(-1, nvir), 2, Ivv, 1)
#:d_vvvv = _cp(d_vvvv + d_vvvv.transpose(0,1,3,2))
d_vvov = numpy.empty((off1 - off0, nocc, nvir))
ao2mo.outcore._load_from_h5g(fswap['c_vvov'], off0, off1,
d_vvov.reshape(-1, nov))
d_vvvo = _cp(d_vvov.transpose(0, 2, 1))
lib.dot(
eris_vvvv.reshape(-1, nvir).T, d_vvvo.reshape(-1, nocc), 1, Xvo, 1)
d_vvov = eris_vvvv = None
eris_vvov = numpy.empty((off1 - off0, nocc, nvir))
ao2mo.outcore._load_from_h5g(fswap['e_vvov'], off0, off1,
eris_vvov.reshape(-1, nov))
eris_vvvo = _cp(eris_vvov.transpose(0, 2, 1))
#:Ioo += numpy.einsum('abjc,abci->ij', d_vvov, eris_vvvo)
#:Ivo += numpy.einsum('dbca,dbci->ai', d_vvvv, eris_vvvo) * 2
lib.dot(
d_vvvv.reshape(-1, nvir).T, eris_vvvo.reshape(-1, nocc), 2, Ivo, 1)
lib.dot(
eris_vvvo.reshape(-1, nocc).T, d_vvvo.reshape(-1, nocc), 1, Ioo, 1)
eris_vvov = eris_vovv = d_vvvv = None
del (fswap['e_vvov'])
del (fswap['c_vvov'])
del (fswap['dovvo'])
fswap.close()
_tmpfile = None
if d2 is None:
for key in fd2intermediate.keys():
del (fd2intermediate[key])
fd2intermediate.close()
_d2tmpfile = None
Ioo *= -1
Ivv *= -1
Ivo *= -1
Xvo += Ivo
return Ioo, Ivv, Ivo, Xvo
def IX_intermediates(mycc, t1, t2, l1, l2, eris=None, d1=None, d2=None):
if eris is None:
# Note eris are in Chemist's notation
eris = ccsd._ERIS(mycc)
if d1 is None:
doo, dvv = ccsd_rdm.gamma1_intermediates(mycc, t1, t2, l1, l2)
else:
doo, dvv = d1
if d2 is None:
d2 = ccsd_rdm.gamma2_incore(mycc, t1, t2, l1, l2)
dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov = d2
log = logger.Logger(mycc.stdout, mycc.verbose)
nocc, nvir = t1.shape
nov = nocc * nvir
# Note Ioo, Ivv are not hermitian
Ioo = numpy.zeros((nocc,nocc))
Ivv = numpy.zeros((nvir,nvir))
Ivo = numpy.zeros((nvir,nocc))
Xvo = numpy.zeros((nvir,nocc))
eris_oooo = _cp(eris.oooo)
eris_ooov = _cp(eris.ooov)
d_oooo = _cp(doooo)
d_oooo = _cp(d_oooo + d_oooo.transpose(1,0,2,3))
#:Ioo += numpy.einsum('jmlk,imlk->ij', d_oooo, eris_oooo) * 2
Ioo += lib.dot(eris_oooo.reshape(nocc,-1), d_oooo.reshape(nocc,-1).T, 2)
d_oooo = _cp(d_oooo.transpose(0,2,3,1))
#:Xvo += numpy.einsum('iljk,ljka->ai', d_oooo, eris_ooov) * 2
Xvo += lib.dot(eris_ooov.reshape(-1,nvir).T, d_oooo.reshape(nocc,-1).T, 2)
Xvo +=(numpy.einsum('kj,kjia->ai', doo, eris_ooov) * 4
- numpy.einsum('kj,ikja->ai', doo+doo.T, eris_ooov))
eris_oooo = eris_ooov = d_oooo = None
d_ooov = _cp(dooov)
eris_oooo = _cp(eris.oooo)
eris_ooov = _cp(eris.ooov)
#:Ivv += numpy.einsum('ijkb,ijka->ab', d_ooov, eris_ooov)
#:Ivo += numpy.einsum('jlka,jlki->ai', d_ooov, eris_oooo)
Ivv += lib.dot(eris_ooov.reshape(-1,nvir).T, d_ooov.reshape(-1,nvir))
Ivo += lib.dot(d_ooov.reshape(-1,nvir).T, eris_oooo.reshape(-1,nocc))
#:Ioo += numpy.einsum('klja,klia->ij', d_ooov, eris_ooov)
#:Xvo += numpy.einsum('kjib,kjba->ai', d_ooov, eris.oovv)
eris_oovv = _cp(eris.oovv)
tmp = _cp(d_ooov.transpose(0,1,3,2).reshape(-1,nocc))
tmpooov = _cp(eris_ooov.transpose(0,1,3,2))
Ioo += lib.dot(tmpooov.reshape(-1,nocc).T, tmp)
Xvo += lib.dot(eris_oovv.reshape(-1,nvir).T, tmp)
eris_oooo = tmp = None
d_ooov = d_ooov + d_ooov.transpose(1,0,2,3)
eris_ovov = _cp(eris.ovov)
#:Ioo += numpy.einsum('jlka,ilka->ij', d_ooov, eris_ooov)
#:Xvo += numpy.einsum('ijkb,kbja->ai', d_ooov, eris.ovov)
Ioo += lib.dot(eris_ooov.reshape(nocc,-1), d_ooov.reshape(nocc,-1).T)
Xvo += lib.dot(eris_ovov.reshape(-1,nvir).T,
_cp(d_ooov.transpose(0,2,3,1).reshape(nocc,-1)).T)
d_ooov = None
#:Ioo += numpy.einsum('kjba,kiba->ij', d_oovv, eris.oovv)
#:Ivv += numpy.einsum('ijcb,ijca->ab', d_oovv, eris.oovv)
#:Ivo += numpy.einsum('kjba,kjib->ai', d_oovv, eris.ooov)
d_oovv = _cp(doovv + doovv.transpose(1,0,3,2))
for i in range(nocc):
Ioo += lib.dot(eris_oovv[i].reshape(nocc, -1), d_oovv[i].reshape(nocc,-1).T)
Ivv += lib.dot(eris_oovv.reshape(-1,nvir).T, d_oovv.reshape(-1,nvir))
Ivo += lib.dot(d_oovv.reshape(-1,nvir).T, tmpooov.reshape(-1,nocc))
d_oovv = _ccsd.precontract(d_oovv.reshape(-1,nvir,nvir)).reshape(nocc,nocc,-1)
eris_ooov = tmpooov = None
blksize = 4
d_ovov = numpy.empty((nocc,nvir,nocc,nvir))
for p0, p1 in prange(0, nocc, blksize):
d_ovov[p0:p1] = _cp(dovov[p0:p1])
d_ovvo = _cp(dovvo[p0:p1])
for i in range(p0,p1):
d_ovov[i] += d_ovvo[i-p0].transpose(0,2,1)
d_ovvo = None
#:d_ovov = d_ovov + d_ovov.transpose(2,3,0,1)
lib.transpose_sum(d_ovov.reshape(nov,nov), inplace=True)
#:Ivo += numpy.einsum('jbka,jbki->ai', d_ovov, eris.ovoo)
Ivo += lib.dot(d_ovov.reshape(-1,nvir).T, _cp(eris.ovoo).reshape(-1,nocc))
#:Ioo += numpy.einsum('jakb,iakb->ij', d_ovov, eris.ovov)
#:Ivv += numpy.einsum('jcib,jcia->ab', d_ovov, eris.ovov)
Ioo += lib.dot(eris_ovov.reshape(nocc,-1), d_ovov.reshape(nocc,-1).T)
Ivv += lib.dot(eris_ovov.reshape(-1,nvir).T, d_ovov.reshape(-1,nvir))
nvir_pair = nvir * (nvir+1) // 2
bufe_ovvv = numpy.empty((blksize,nvir,nvir,nvir))
bufc_ovvv = numpy.empty((blksize,nvir,nvir_pair))
bufc_ovvv.data = bufe_ovvv.data
c_vvvo = numpy.empty((nvir_pair,nvir,nocc))
for p0, p1 in prange(0, nocc, blksize):
d_ovvv = numpy.empty((p1-p0,nvir,nvir,nvir))
#:Ivo += numpy.einsum('jadc,jidc->ai', d_ovvv, eris_oovv)
for i in range(p1-p0):
lib.dot(dovvv[p0+i].reshape(nvir,-1),
eris_oovv[p0+i].reshape(nocc,-1).T, 1, Ivo, 1)
c_ovvv = bufc_ovvv[:p1-p0]
# tril part of (d_ovvv + d_ovvv.transpose(0,1,3,2))
_ccsd.precontract(dovvv[p0:p1].reshape(-1,nvir,nvir), out=c_ovvv)
for i0, i1, in prange(0, nvir_pair, BLKSIZE):
for j0, j1 in prange(0, nvir, BLKSIZE//(p1-p0)+1):
c_vvvo[i0:i1,j0:j1,p0:p1] = c_ovvv[:,j0:j1,i0:i1].transpose(2,1,0)
eris_ovx = _cp(eris.ovvv[p0:p1])
#:Xvo += numpy.einsum('jibc,jabc->ai', d_oovv, eris_ovvv)
#:Ivv += numpy.einsum('ibdc,iadc->ab', d_ovvv, eris_ovvv)
for i in range(p1-p0):
lib.dot(eris_ovx[i].reshape(nvir,-1),
d_oovv[p0+i].reshape(nocc,-1).T, 1, Xvo, 1)
lib.dot(eris_ovx[i].reshape(nvir,-1),
c_ovvv[i].reshape(nvir,-1).T, 1, Ivv, 1)
eris_ovvv = bufe_ovvv[:p1-p0]
_ccsd.unpack_tril(eris_ovx.reshape(-1,nvir_pair),
out=eris_ovvv.reshape(-1,nvir**2))
eris_ovx = None
#:Xvo += numpy.einsum('icjb,acjb->ai', d_ovov, eris_vvov)
d_ovvo = _cp(d_ovov[p0:p1].transpose(0,1,3,2))
lib.dot(eris_ovvv.reshape(-1,nvir).T, d_ovvo.reshape(-1,nocc), 1, Xvo, 1)
e_ovvo, d_ovvo = d_ovvo, None
for i in range(p1-p0):
d_ovvv[i] = _ccsd.sum021(dovvv[p0+i])
e_ovvo[i] = eris_ovov[p0+i].transpose(0,2,1)
#:Ivo += numpy.einsum('jcab,jcib->ai', d_ovvv, eris_ovov)
#:Ivv += numpy.einsum('icdb,icda->ab', d_ovvv, eris_ovvv)
lib.dot(d_ovvv.reshape(-1,nvir).T,
e_ovvo[:p1-p0].reshape(-1,nocc), 1, Ivo, 1)
lib.dot(eris_ovvv.reshape(-1,nvir).T, d_ovvv.reshape(-1,nvir), 1, Ivv, 1)
Xvo[:,p0:p1] +=(numpy.einsum('cb,iacb->ai', dvv, eris_ovvv) * 4
- numpy.einsum('cb,icba->ai', dvv+dvv.T, eris_ovvv))
d_oovv = d_ovvv = bufc_ovvv = bufe_ovvv = None
eris_ovov = eris_ovvv = eris_oovv = e_ovvo = None
eris_ovvv = _cp(eris.ovvv)
bufe_vvvo = numpy.empty((blksize*nvir,nvir,nocc))
bufe_vvvv = numpy.empty((blksize*nvir,nvir,nvir))
bufd_vvvv = numpy.empty((blksize*nvir,nvir,nvir))
for p0, p1 in prange(0, nvir, blksize):
off0 = p0*(p0+1)//2
off1 = p1*(p1+1)//2
d_vvvv = _cp(dvvvv[off0:off1]) * 4
for i in range(p0, p1):
d_vvvv[i*(i+1)//2+i-off0] *= .5
d_vvvv = _ccsd.unpack_tril(d_vvvv, out=bufd_vvvv[:off1-off0])
eris_vvvv = _ccsd.unpack_tril(eris.vvvv[off0:off1], out=bufe_vvvv[:off1-off0])
#:Ivv += numpy.einsum('decb,deca->ab', d_vvvv, eris_vvvv) * 2
#:Xvo += numpy.einsum('icdb,acdb->ai', d_ovvv, eris_vvvv)
lib.dot(eris_vvvv.reshape(-1,nvir).T, d_vvvv.reshape(-1,nvir), 2, Ivv, 1)
d_vvvo = _cp(c_vvvo[off0:off1])
lib.dot(eris_vvvv.reshape(-1,nvir).T, d_vvvo.reshape(-1,nocc), 1, Xvo, 1)
#:Ioo += numpy.einsum('abjc,abci->ij', d_vvov, eris_vvvo)
#:Ivo += numpy.einsum('dbca,dbci->ai', d_vvvv, eris_vvvo) * 2
eris_vvvo = bufe_vvvo[:off1-off0]
for i0, i1 in prange(off0, off1, BLKSIZE):
for j0, j1, in prange(0, nvir, BLKSIZE//nocc+1):
eris_vvvo[i0-off0:i1-off0,j0:j1,:] = eris_ovvv[:,j0:j1,i0:i1].transpose(2,1,0)
lib.dot(eris_vvvo.reshape(-1,nocc).T, d_vvvo.reshape(-1,nocc), 1, Ioo, 1)
lib.dot(d_vvvv.reshape(-1,nvir).T, eris_vvvo.reshape(-1,nocc), 2, Ivo, 1)
Ioo *= -1
Ivv *= -1
Ivo *= -1
Xvo += Ivo
return Ioo, Ivv, Ivo, Xvo