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 gamma2_incore(mycc, t1, t2, l1, l2):
log = logger.Logger(mycc.stdout, mycc.verbose)
nocc, nvir = t1.shape
nov = nocc * nvir
time1 = time.clock(), time.time()
#:theta = make_theta(t2)
#:mOvOv = numpy.einsum('ikca,jkcb->jbia', l2, t2)
#:mOVov = -numpy.einsum('ikca,jkbc->jbia', l2, t2)
#:mOVov += numpy.einsum('ikac,jkbc->jbia', l2, theta)
l2a = numpy.empty((nocc, nvir, nocc, nvir))
t2a = numpy.empty((nocc, nvir, nocc, nvir))
for i in range(nocc):
l2a[i] = l2[i].transpose(2, 0, 1)
t2a[i] = t2[i].transpose(2, 0, 1)
mOvOv = lib.dot(t2a.reshape(-1, nov),
l2a.reshape(-1, nov).T).reshape(nocc, nvir, nocc, nvir)
for i in range(nocc):
t2a[i] = t2[i].transpose(1, 0, 2)
mOVov = lib.dot(t2a.reshape(-1, nov),
l2a.reshape(-1, nov).T,
-1).reshape(nocc, nvir, nocc, nvir)
theta = t2a
for i in range(nocc):
l2a[i] = l2[i].transpose(1, 0, 2)
theta[i] *= 2
theta[i] -= t2[i].transpose(2, 0, 1)
lib.dot(theta.reshape(-1, nov),
l2a.reshape(nov, -1).T, 1, mOVov.reshape(nov, -1), 1)
theta = l2a = t2a = None
moo = (numpy.einsum('jdld->jl', mOvOv) * 2 +
numpy.einsum('jdld->jl', mOVov))
mvv = (numpy.einsum('lbld->bd', mOvOv) * 2 +
numpy.einsum('lbld->bd', mOVov))
mia = (numpy.einsum('kc,ikac->ia', l1, t2) * 2 -
numpy.einsum('kc,ikca->ia', l1, t2))
mab = numpy.einsum('kc,kb->cb', l1, t1)
mij = numpy.einsum('kc,jc->jk', l1, t1) + moo * .5
gooov = numpy.zeros((nocc, nocc, nocc, nvir))
tau = _ccsd.make_tau(t2, t1, t1)
#:goooo = numpy.einsum('ijab,klab->klij', l2, tau)*.5
goooo = lib.dot(tau.reshape(-1, nvir**2), l2.reshape(-1, nvir**2).T, .5)
goooo = goooo.reshape(-1, nocc, nocc, nocc)
doooo = _cp(make_theta(goooo).transpose(0, 2, 1, 3))
#:gooov -= numpy.einsum('ib,kjab->jkia', l1, tau)
#:gooov -= numpy.einsum('kjab,ib->jkia', l2, t1)
#:gooov += numpy.einsum('jkil,la->jkia', goooo, t1*2)
gooov = lib.dot(_cp(tau.reshape(-1, nvir)), l1.T, -1)
lib.dot(_cp(l2.reshape(-1, nvir)), t1.T, -1, gooov, 1)
gooov = gooov.reshape(nocc, nocc, nvir, nocc)
tmp = numpy.einsum('ji,ka->jkia', moo * -.5, t1)
tmp += gooov.transpose(1, 0, 3, 2)
gooov, tmp = tmp, None
lib.dot(goooo.reshape(-1, nocc), t1, 2, gooov.reshape(-1, nvir), 1)
goovv = numpy.einsum('ia,jb->ijab', mia, t1)
for i in range(nocc):
goovv[i] += .5 * l2[i]
goovv[i] += .5 * tau[i]
#:goovv -= numpy.einsum('jk,kiba->jiba', mij, tau)
lib.dot(mij, tau.reshape(nocc, -1), -1, goovv.reshape(nocc, -1), 1)
#:goovv -= numpy.einsum('cb,ijac->ijab', mab, t2)
#:goovv -= numpy.einsum('bd,ijad->ijab', mvv*.5, tau)
lib.dot(t2.reshape(-1, nvir), mab, -1, goovv.reshape(-1, nvir), 1)
lib.dot(tau.reshape(-1, nvir), mvv.T, -.5, goovv.reshape(-1, nvir), 1)
tau = None
#:gooov += numpy.einsum('jaic,kc->jkia', mOvOv, t1)
#:gooov -= numpy.einsum('kaic,jc->jkia', mOVov, t1)
tmp = lib.dot(mOvOv.reshape(-1, nvir), t1.T).reshape(nocc, -1, nocc, nocc)
gooov += tmp.transpose(0, 3, 2, 1)
lib.dot(t1, mOVov.reshape(-1, nvir).T, 1, tmp.reshape(nocc, -1), 0)
gooov -= tmp.reshape(nocc, nocc, nvir, nocc).transpose(0, 1, 3, 2)
dooov = gooov.transpose(0, 2, 1, 3) * 2 - gooov.transpose(1, 2, 0, 3)
gooov = None
#:tmp = numpy.einsum('ikac,jc->jaik', l2, t1)
#:gOvVo -= numpy.einsum('jaik,kb->jabi', tmp, t1)
#:gOvvO = numpy.einsum('jaki,kb->jabi', tmp, t1) + mOvOv.transpose(0,3,1,2)
tmp = tmp.reshape(nocc, nocc, nocc, nvir)
lib.dot(t1, l2.reshape(-1, nvir).T, 1, tmp.reshape(nocc, -1))
gOvVo = numpy.einsum('ia,jb->jabi', l1, t1)
gOvvO = numpy.empty((nocc, nvir, nvir, nocc))
for i in range(nocc):
gOvVo[i] -= lib.dot(_cp(tmp[i].transpose(0, 2, 1).reshape(-1, nocc)),
t1).reshape(nocc, nvir, -1).transpose(1, 2, 0)
gOvVo[i] += mOVov[i].transpose(2, 0, 1)
gOvvO[i] = lib.dot(tmp[i].reshape(nocc, -1).T,
t1).reshape(nocc, nvir, -1).transpose(1, 2, 0)
gOvvO[i] += mOvOv[i].transpose(2, 0, 1)
tmp = None
dovvo = numpy.empty((nocc, nvir, nvir, nocc))
doovv = numpy.empty((nocc, nocc, nvir, nvir))
for i in range(nocc):
tmp = gOvVo[i] * 2 + gOvvO[i]
dovvo[i] = tmp.transpose(1, 0, 2)
tmp = gOvvO[i] * -2 - gOvVo[i]
doovv[i] = tmp.transpose(2, 0, 1)
gOvvO = gOvVo = None
tau2 = _ccsd.make_tau(t2, t1, t1)
#:goovv += numpy.einsum('ijkl,klab->ijab', goooo[:,:,j0:j1], tau2)
lib.dot(goooo.reshape(nocc * nocc, -1), tau2.reshape(-1, nvir**2), 1,
goovv.reshape(-1, nvir**2), 1)
tau2 += numpy.einsum('ia,jb->ijab', t1, t1)
tau2p = tau2.reshape(nocc, nvir, nocc, nvir)
for i in range(nocc):
tau2p[i] = tau2[i].transpose(2, 0, 1)
tau2, tau2p = tau2p.reshape(nov, -1), None
#:goovv += numpy.einsum('ibld,jlda->ijab', mOvOv, tau2) * .5
#:goovv -= numpy.einsum('iald,jldb->ijab', mOVov, tau2) * .5
tmp = lib.dot(mOvOv.reshape(-1, nov), tau2.T,
.5).reshape(nocc, nvir, -1, nvir)
for i in range(nocc):
tmp[i] = goovv[i].transpose(1, 0, 2) + tmp[i].transpose(2, 1, 0)
goovv, tmp = tmp, None
lib.dot(mOVov.reshape(-1, nov), tau2.T, -.5, goovv.reshape(nov, -1), 1)
#:goovv += numpy.einsum('iald,jlbd->ijab', mOVov*2+mOvOv, t2) * .5
t2a, tau2 = tau2.reshape(nocc, nvir, nocc, nvir), None
for i in range(nocc):
t2a[i] = t2[i].transpose(1, 0, 2)
tmp = mOVov * 2
tmp += mOvOv
lib.dot(tmp.reshape(-1, nov), t2a.reshape(nov, -1), .5,
goovv.reshape(nov, -1), 1)
t2a = tmp = None
for i in range(nocc):
goovv[i] = goovv[i] * 2 - goovv[i].transpose(2, 1, 0)
dovov = goovv
goooo = goovv = None
#:gvovv += numpy.einsum('aick,kb->aibc', pvOVo, t1)
mOVov = lib.transpose(mOVov.reshape(nov, -1))
gvovv = lib.dot(mOVov.reshape(nocc, -1).T,
t1).reshape(nvir, nocc, nvir, nvir)
mOVov = None
tmp = numpy.einsum('ja,jb->ab', l1, t1)
#:gvovv += numpy.einsum('ab,ic->aibc', tmp, t1)
#:gvovv += numpy.einsum('ba,ic->aibc', mvv, t1*.5)
for i in range(nvir):
gvovv[i] += numpy.einsum('b,ic->icb', tmp[i], t1)
gvovv[i] += numpy.einsum('b,ic->icb', mvv[:, i] * .5, t1)
gvovv[i] = gvovv[i].transpose(0, 2, 1)
#:gvovv += numpy.einsum('ja,jibc->aibc', l1, t2)
#:gvovv += numpy.einsum('jibc,ja->aibc', l2, t1)
#:gvovv -= numpy.einsum('aibk,kc->aibc', pvOvO, t1)
mOvOv = lib.transpose(mOvOv.reshape(nov, -1))
lib.dot(mOvOv.reshape(nocc, -1).T, t1, -1, gvovv.reshape(-1, nvir), 1)
mOvOv = None
lib.dot(l1.T, t2.reshape(nocc, -1), 1, gvovv.reshape(nvir, -1), 1)
lib.dot(t1.T, l2.reshape(nocc, -1), 1, gvovv.reshape(nvir, -1), 1)
tmp = numpy.empty((nocc, nvir, nvir))
for i in range(nvir):
#:gvovv*2 - gvovv.transpose(0,1,3,2)
gvovv[i] = _ccsd.make_021(gvovv[i], gvovv[i], 2, -1, out=tmp)
#:gvvvv = numpy.einsum('ijab,ijcd->abcd', l2, t2)*.5
#:jabc = numpy.einsum('ijab,ic->jabc', l2, t1) * .5
#:gvvvv += numpy.einsum('jabc,jd->abcd', jabc, t1)
#:gvovv -= numpy.einsum('adbc,id->aibc', gvvvv, t1*2)
tau = _ccsd.make_tau(t2, t1, t1)
theta = make_theta(tau)
tau = None
l2tmp = _ccsd.pack_tril(l2.reshape(-1, nvir, nvir))
gtmp = lib.dot(l2tmp.T, theta.reshape(nocc**2, -1),
.5).reshape(-1, nvir, nvir)
l2tmp = theta = None
nvir_pair = nvir * (nvir + 1) // 2
tmp = numpy.empty((nvir, nvir, nvir))
tmp1 = numpy.empty((nvir, nvir, nvir))
tmptril = numpy.empty((nvir, nvir_pair))
diag_idx = numpy.arange(nvir)
diag_idx = diag_idx * (diag_idx + 1) // 2 + diag_idx
dvvvv = numpy.empty((nvir_pair, nvir_pair))
dovvv = numpy.empty((nocc, nvir, nvir, nvir))
# dvvov = (gvovv*2 - gvovv.transpose(0,1,3,2)).transpose(0,2,1,3)
# dovvv = dvvov.transpose(2,3,0,1)
p0 = 0
for i in range(nvir):
tmp[:i + 1] = gtmp[p0:p0 + i + 1]
for j in range(i + 1, nvir):
tmp[j] = gtmp[j * (j + 1) // 2 + i].T
lib.dot(t1, tmp.reshape(nvir, -1), -2, gvovv[i].reshape(nocc, -1), 1)
dovvv[:, :, i] = gvovv[i].transpose(0, 2, 1)
#:gvvvv[i] = (tmp*2-tmp.transpose(0,2,1)).transpose(1,0,2)
#:gvvvv = .5*(gvvvv+gvvvv.transpose(0,1,3,2))
#:dvvvv = .5*(gvvvv+gvvvv.transpose(1,0,3,2))
tmp1[:] = tmp.transpose(1, 0, 2)
_ccsd.precontract(tmp1, diag_fac=2, out=tmptril)
dvvvv[p0:p0 + i] += tmptril[:i]
dvvvv[p0:p0 + i] *= .25
dvvvv[i * (i + 1) // 2 + i] = tmptril[i] * .5
for j in range(i + 1, nvir):
dvvvv[j * (j + 1) // 2 + i] = tmptril[j]
p0 += i + 1
gtmp = tmp = tmp1 = tmptril = gvovv = None
dvvov = dovvv.transpose(2, 3, 0, 1)
return (dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov)
def gamma2_outcore(mycc, t1, t2, l1, l2, h5fobj):
log = logger.Logger(mycc.stdout, mycc.verbose)
nocc, nvir = t1.shape
nov = nocc * nvir
nvir_pair = nvir * (nvir+1) //2
dovov = h5fobj.create_dataset('dovov', (nocc,nvir,nocc,nvir), 'f8')
dvvvv = h5fobj.create_dataset('dvvvv', (nvir_pair,nvir_pair), 'f8')
doooo = h5fobj.create_dataset('doooo', (nocc,nocc,nocc,nocc), 'f8')
doovv = h5fobj.create_dataset('doovv', (nocc,nocc,nvir,nvir), 'f8')
dovvo = h5fobj.create_dataset('dovvo', (nocc,nvir,nvir,nocc), 'f8')
dooov = h5fobj.create_dataset('dooov', (nocc,nocc,nocc,nvir), 'f8')
_tmpfile = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
fswap = h5py.File(_tmpfile.name)
mOvOv = fswap.create_dataset('mOvOv', (nocc,nvir,nocc,nvir), 'f8')
mOVov = fswap.create_dataset('mOVov', (nocc,nvir,nocc,nvir), 'f8')
moo = numpy.empty((nocc,nocc))
mvv = numpy.zeros((nvir,nvir))
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = nocc*nvir**2 * 5
blksize = max(ccsd.BLKMIN, int(max_memory*.95e6/8/unit))
log.debug1('rdm intermediates pass 1: block size = %d, nocc = %d in %d blocks',
blksize, nocc, int((nocc+blksize-1)/blksize))
time1 = time.clock(), time.time()
for istep, (p0, p1) in enumerate(prange(0, nocc, blksize)):
#:theta = make_theta(t2[p0:p1])
#:pOvOv = numpy.einsum('ikca,jkcb->jbia', l2, t2[p0:p1])
#:pOVov = -numpy.einsum('ikca,jkbc->jbia', l2, t2[p0:p1])
#:pOVov += numpy.einsum('ikac,jkbc->jbia', l2, theta)
pOvOv = numpy.empty((nocc,p1-p0,nvir,nvir))
pOVov = numpy.empty((nocc,p1-p0,nvir,nvir))
t2a = numpy.empty((p1-p0,nvir,nocc,nvir))
t2b = numpy.empty((p1-p0,nvir,nocc,nvir))
theta = make_theta(t2[p0:p1])
tmp = numpy.empty_like(t2a)
for i in range(p1-p0):
t2a[i] = t2[p0+i].transpose(2,0,1)
t2b[i] = t2[p0+i].transpose(1,0,2)
tmp[i] = theta[i].transpose(1,0,2)
t2a = t2a.reshape(-1,nov)
t2b = t2b.reshape(-1,nov)
theta, tmp = tmp.reshape(-1,nov), None
for i in range(nocc):
pOvOv[i] = lib.dot(t2a, l2[i].reshape(nov,-1)).reshape(-1,nvir,nvir)
pOVov[i] = lib.dot(t2b, l2[i].reshape(nov,-1), -1).reshape(-1,nvir,nvir)
pOVov[i] += lib.dot(theta, _cp(l2[i].transpose(0,2,1).reshape(nov,-1))).reshape(-1,nvir,nvir)
theta = t2a = t2b = None
mOvOv[p0:p1] = pOvOv.transpose(1,2,0,3)
mOVov[p0:p1] = pOVov.transpose(1,2,0,3)
fswap['mvOvO/%d'%istep] = pOvOv.transpose(3,1,2,0)
fswap['mvOVo/%d'%istep] = pOVov.transpose(3,1,2,0)
moo[p0:p1] =(numpy.einsum('ljdd->jl', pOvOv) * 2
+ numpy.einsum('ljdd->jl', pOVov))
mvv +=(numpy.einsum('llbd->bd', pOvOv[p0:p1]) * 2
+ numpy.einsum('llbd->bd', pOVov[p0:p1]))
pOvOv = pOVov = None
time1 = log.timer_debug1('rdm intermediates pass1 [%d:%d]'%(p0, p1), *time1)
mia =(numpy.einsum('kc,ikac->ia', l1, t2) * 2
- numpy.einsum('kc,ikca->ia', l1, t2))
mab = numpy.einsum('kc,kb->cb', l1, t1)
mij = numpy.einsum('kc,jc->jk', l1, t1) + moo*.5
gooov = numpy.einsum('ji,ka->jkia', moo*-.5, t1)
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = nocc**3 + nocc**2*nvir + nocc*nvir**2*6
blksize = max(ccsd.BLKMIN, int(max_memory*.95e6/8/unit))
log.debug1('rdm intermediates pass 2: block size = %d, nocc = %d in %d blocks',
blksize, nocc, int((nocc+blksize-1)/blksize))
for p0, p1 in prange(0, nocc, blksize):
tau = _ccsd.make_tau(t2[p0:p1], t1[p0:p1], t1)
#:goooo = numpy.einsum('ijab,klab->klij', l2, tau)*.5
goooo = lib.dot(tau.reshape(-1,nvir**2), l2.reshape(-1,nvir**2).T, .5)
goooo = goooo.reshape(-1,nocc,nocc,nocc)
h5fobj['doooo'][p0:p1] = make_theta(goooo).transpose(0,2,1,3)
#:gooov[p0:p1] -= numpy.einsum('ib,jkba->jkia', l1, tau)
#:gooov[p0:p1] -= numpy.einsum('jkba,ib->jkia', l2[p0:p1], t1)
#:gooov[p0:p1] += numpy.einsum('jkil,la->jkia', goooo, t1*2)
for i in range(p0,p1):
gooov[i] -= lib.dot(_cp(tau[i-p0].transpose(0,2,1).reshape(-1,nvir)),
l1.T).reshape(nocc,nvir,nocc).transpose(0,2,1)
gooov[i] -= lib.dot(_cp(l2[i].transpose(0,2,1).reshape(-1,nvir)),
t1.T).reshape(nocc,nvir,nocc).transpose(0,2,1)
lib.dot(goooo.reshape(-1,nocc), t1, 2, gooov[p0:p1].reshape(-1,nvir), 1)
#:goovv -= numpy.einsum('jk,ikab->ijab', mij, tau)
goovv = numpy.einsum('ia,jb->ijab', mia[p0:p1], t1)
for i in range(p1-p0):
lib.dot(mij, tau[i].reshape(nocc,-1), -1, goovv[i].reshape(nocc,-1), 1)
goovv[i] += .5 * l2[p0+i]
goovv[i] += .5 * tau[i]
#:goovv -= numpy.einsum('cb,ijac->ijab', mab, t2[p0:p1])
#:goovv -= numpy.einsum('bd,ijad->ijab', mvv*.5, tau)
lib.dot(t2[p0:p1].reshape(-1,nvir), mab, -1, goovv.reshape(-1,nvir), 1)
lib.dot(tau.reshape(-1,nvir), mvv.T, -.5, goovv.reshape(-1,nvir), 1)
tau = None
#==== mem usage nocc**3 + nocc*nvir**2
pOvOv = _cp(mOvOv[p0:p1])
pOVov = _cp(mOVov[p0:p1])
#:gooov[p0:p1,:] += numpy.einsum('jaic,kc->jkia', pOvOv, t1)
#:gooov[:,p0:p1] -= numpy.einsum('kaic,jc->jkia', pOVov, t1)
tmp = lib.dot(pOvOv.reshape(-1,nvir), t1.T).reshape(p1-p0,-1,nocc,nocc)
gooov[p0:p1,:] += tmp.transpose(0,3,2,1)
lib.dot(t1, pOVov.reshape(-1,nvir).T, 1, tmp.reshape(nocc,-1), 0)
gooov[:,p0:p1] -= tmp.reshape(nocc,p1-p0,nvir,nocc).transpose(0,1,3,2)
#:tmp = numpy.einsum('ikac,jc->jika', l2, t1[p0:p1])
#:gOvVo -= numpy.einsum('jika,kb->jabi', tmp, t1)
#:gOvvO = numpy.einsum('jkia,kb->jabi', tmp, t1) + pOvOv.transpose(0,3,1,2)
tmp = tmp.reshape(-1,nocc,nocc,nvir)
lib.dot(t1[p0:p1], l2.reshape(-1,nvir).T, 1, tmp.reshape(p1-p0,-1))
gOvVo = numpy.einsum('ia,jb->jabi', l1, t1[p0:p1])
gOvvO = numpy.empty((p1-p0,nvir,nvir,nocc))
for i in range(p1-p0):
gOvVo[i] -= lib.dot(_cp(tmp[i].transpose(0,2,1).reshape(-1,nocc)),
t1).reshape(nocc,nvir,-1).transpose(1,2,0)
gOvVo[i] += pOVov[i].transpose(2,0,1)
gOvvO[i] = lib.dot(tmp[i].reshape(nocc,-1).T,
t1).reshape(nocc,nvir,-1).transpose(1,2,0)
gOvvO[i] += pOvOv[i].transpose(2,0,1)
tmp = None
#==== mem usage nocc**3 + nocc*nvir**6
dovvo[p0:p1] = (gOvVo*2 + gOvvO).transpose(0,2,1,3)
gOvvO *= -2
gOvvO -= gOvVo
doovv[p0:p1] = gOvvO.transpose(0,3,1,2)
gOvvO = gOvVo = None
for j0, j1 in prange(0, nocc, blksize):
tau2 = _ccsd.make_tau(t2[j0:j1], t1[j0:j1], t1)
#:goovv += numpy.einsum('ijkl,klab->ijab', goooo[:,:,j0:j1], tau2)
lib.dot(goooo[:,:,j0:j1].copy().reshape((p1-p0)*nocc,-1),
tau2.reshape(-1,nvir**2), 1, goovv.reshape(-1,nvir**2), 1)
tau2 += numpy.einsum('ia,jb->ijab', t1[j0:j1], t1)
tau2 = _cp(tau2.transpose(0,3,1,2).reshape(-1,nov))
#:goovv[:,j0:j1] += numpy.einsum('ibld,jlda->ijab', pOvOv, tau2) * .5
#:goovv[:,j0:j1] -= numpy.einsum('iald,jldb->ijab', pOVov, tau2) * .5
goovv[:,j0:j1] += lib.dot(pOvOv.reshape(-1,nov), tau2.T,
.5).reshape(p1-p0,nvir,-1,nvir).transpose(0,2,3,1)
goovv[:,j0:j1] += lib.dot(pOVov.reshape(-1,nov), tau2.T,
-.5).reshape(p1-p0,nvir,-1,nvir).transpose(0,2,1,3)
tau2 = None
#==== mem usage nocc**3 + nocc*nvir**2*7
#:goovv += numpy.einsum('iald,jlbd->ijab', pOVov*2+pOvOv, t2) * .5
pOVov *= 2
pOVov += pOvOv
for j in range(nocc):
tmp = lib.dot(pOVov.reshape(-1,nov),
_cp(t2[j].transpose(0,2,1).reshape(-1,nvir)), .5)
goovv[:,j] += tmp.reshape(-1,nvir,nvir)
tmp = None
dovov[p0:p1] = make_theta(goovv).transpose(0,2,1,3)
goooo = goovv = pOvOv = pOVov = None
time1 = log.timer_debug1('rdm intermediates pass2 [%d:%d]'%(p0, p1), *time1)
h5fobj['dooov'][:] = gooov.transpose(0,2,1,3)*2 - gooov.transpose(1,2,0,3)
gooov = None
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = max(nocc**2*nvir*2+nocc*nvir**2*2, nvir**3*2+nocc*nvir**2)
blksize = max(ccsd.BLKMIN, int(max_memory*.95e6/8/unit))
iobuflen = int(256e6/8/blksize)
log.debug1('rdm intermediates pass 3: block size = %d, nvir = %d in %d blocks',
blksize, nocc, int((nvir+blksize-1)/blksize))
h5fobj.create_group('dovvv')
for istep, (p0, p1) in enumerate(prange(0, nvir, blksize)):
pvOvO = numpy.empty((p1-p0,nocc,nvir,nocc))
pvOVo = numpy.empty((p1-p0,nocc,nvir,nocc))
ao2mo.outcore._load_from_h5g(fswap['mvOvO'], p0, p1, pvOvO)
ao2mo.outcore._load_from_h5g(fswap['mvOVo'], p0, p1, pvOVo)
#:gvovv -= numpy.einsum('aibk,kc->aibc', pvOvO, t1)
#:gvovv += numpy.einsum('aick,kb->aibc', pvOVo, t1)
gvovv = lib.dot(pvOVo.reshape(-1,nocc), t1).reshape(-1,nocc,nvir,nvir)
for i in range(p1-p0):
gvovv[i] = gvovv[i].transpose(0,2,1)
lib.dot(pvOvO.reshape(-1,nocc), t1, -1, gvovv.reshape(-1,nvir), 1)
pvOvO = pvOVo = None
#==== mem usage nocc**2*nvir*2 + nocc*nvir**2*2
l2tmp = l2[:,:,p0:p1] * .5
#:gvvvv = numpy.einsum('ijab,ijcd->abcd', l2tmp, t2)
#:jabc = numpy.einsum('ijab,ic->jabc', l2tmp, t1)
#:gvvvv += numpy.einsum('jabc,jd->abcd', jabc, t1)
gvvvv = lib.dot(l2tmp.reshape(nocc**2,-1).T, t2.reshape(nocc**2,-1))
jabc = lib.dot(l2tmp.reshape(nocc,-1).T, t1)
lib.dot(jabc.reshape(nocc,-1).T, t1, 1, gvvvv.reshape(-1,nvir), 1)
gvvvv = gvvvv.reshape(-1,nvir,nvir,nvir)
l2tmp = jabc = None
#:gvovv = numpy.einsum('ja,jibc->aibc', l1[:,p0:p1], t2)
#:gvovv += numpy.einsum('jibc,ja->aibc', l2, t1[:,p0:p1])
lib.dot(l1[:,p0:p1].copy().T, t2.reshape(nocc,-1), 1, gvovv.reshape(p1-p0,-1), 1)
lib.dot(t1[:,p0:p1].copy().T, l2.reshape(nocc,-1), 1, gvovv.reshape(p1-p0,-1), 1)
tmp = numpy.einsum('ja,jb->ab', l1[:,p0:p1], t1)
gvovv += numpy.einsum('ab,ic->aibc', tmp, t1)
gvovv += numpy.einsum('ba,ic->aibc', mvv[:,p0:p1]*.5, t1)
#:gvovv -= numpy.einsum('adbc,id->aibc', gvvvv, t1*2)
for j in range(p1-p0):
lib.dot(t1, gvvvv[j].reshape(nvir,-1), -2,
gvovv[j].reshape(nocc,-1), 1)
# symmetrize dvvvv because it is symmetrized in ccsd_grad and make_rdm2 anyway
#:dvvvv = .5*(gvvvv+gvvvv.transpose(0,1,3,2))
#:dvvvv = .5*(dvvvv+dvvvv.transpose(1,0,3,2))
# now dvvvv == dvvvv.transpose(2,3,0,1) == dvvvv.transpose(0,1,3,2) == dvvvv.transpose(1,0,3,2)
tmp = numpy.empty((nvir,nvir,nvir))
tmp1 = numpy.empty((nvir,nvir,nvir))
tmpvvvv = numpy.empty((p1-p0,nvir,nvir_pair))
for i in range(p1-p0):
make_theta(gvvvv[i:i+1], out=tmp)
tmp1[:] = tmp.transpose(1,0,2)
_ccsd.precontract(tmp1, diag_fac=2, out=tmpvvvv[i])
# tril of (dvvvv[p0:p1,p0:p1]+dvvvv[p0:p1,p0:p1].T)
for i in range(p0, p1):
for j in range(p0, i):
tmpvvvv[i-p0,j] += tmpvvvv[j-p0,i]
tmpvvvv[i-p0,i] *= 2
for i in range(p0, p1):
off = i * (i+1) // 2
if p0 > 0:
tmpvvvv[i-p0,:p0] += dvvvv[off:off+p0]
dvvvv[off:off+i+1] = tmpvvvv[i-p0,:i+1] * .25
for i in range(p1, nvir):
off = i * (i+1) // 2
dvvvv[off+p0:off+p1] = tmpvvvv[:,i]
tmp = tmp1 = tmpvvvv = None
#==== mem usage nvir**3 + nocc*nvir**2
gvvov = make_theta(gvovv).transpose(0,2,1,3)
ao2mo.outcore._transpose_to_h5g(h5fobj, 'dovvv/%d'%istep,
gvvov.reshape(-1,nov), iobuflen)
gvvvv = None
gvovv = None
time1 = log.timer_debug1('rdm intermediates pass3 [%d:%d]'%(p0, p1), *time1)
del(fswap['mOvOv'])
del(fswap['mOVov'])
del(fswap['mvOvO'])
del(fswap['mvOVo'])
fswap.close()
_tmpfile = None
return (h5fobj['dovov'], h5fobj['dvvvv'], h5fobj['doooo'], h5fobj['doovv'],
h5fobj['dovvo'], None, h5fobj['dovvv'], h5fobj['dooov'])
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 gamma2_incore(mycc, t1, t2, l1, l2):
log = logger.Logger(mycc.stdout, mycc.verbose)
nocc, nvir = t1.shape
nov = nocc * nvir
time1 = time.clock(), time.time()
#:theta = make_theta(t2)
#:mOvOv = numpy.einsum('ikca,jkcb->jbia', l2, t2)
#:mOVov = -numpy.einsum('ikca,jkbc->jbia', l2, t2)
#:mOVov += numpy.einsum('ikac,jkbc->jbia', l2, theta)
l2a = numpy.empty((nocc,nvir,nocc,nvir))
t2a = numpy.empty((nocc,nvir,nocc,nvir))
for i in range(nocc):
l2a[i] = l2[i].transpose(2,0,1)
t2a[i] = t2[i].transpose(2,0,1)
mOvOv = lib.dot(t2a.reshape(-1,nov), l2a.reshape(-1,nov).T).reshape(nocc,nvir,nocc,nvir)
for i in range(nocc):
t2a[i] = t2[i].transpose(1,0,2)
mOVov = lib.dot(t2a.reshape(-1,nov), l2a.reshape(-1,nov).T, -1).reshape(nocc,nvir,nocc,nvir)
theta = t2a
for i in range(nocc):
l2a[i] = l2[i].transpose(1,0,2)
theta[i] *= 2
theta[i] -= t2[i].transpose(2,0,1)
lib.dot(theta.reshape(-1,nov), l2a.reshape(nov,-1).T, 1, mOVov.reshape(nov,-1), 1)
theta = l2a = t2a = None
moo =(numpy.einsum('jdld->jl', mOvOv) * 2
+ numpy.einsum('jdld->jl', mOVov))
mvv =(numpy.einsum('lbld->bd', mOvOv) * 2
+ numpy.einsum('lbld->bd', mOVov))
mia =(numpy.einsum('kc,ikac->ia', l1, t2) * 2
- numpy.einsum('kc,ikca->ia', l1, t2))
mab = numpy.einsum('kc,kb->cb', l1, t1)
mij = numpy.einsum('kc,jc->jk', l1, t1) + moo*.5
gooov = numpy.zeros((nocc,nocc,nocc,nvir))
tau = _ccsd.make_tau(t2, t1, t1)
#:goooo = numpy.einsum('ijab,klab->klij', l2, tau)*.5
goooo = lib.dot(tau.reshape(-1,nvir**2), l2.reshape(-1,nvir**2).T, .5)
goooo = goooo.reshape(-1,nocc,nocc,nocc)
doooo = _cp(make_theta(goooo).transpose(0,2,1,3))
#:gooov -= numpy.einsum('ib,kjab->jkia', l1, tau)
#:gooov -= numpy.einsum('kjab,ib->jkia', l2, t1)
#:gooov += numpy.einsum('jkil,la->jkia', goooo, t1*2)
gooov = lib.dot(_cp(tau.reshape(-1,nvir)), l1.T, -1)
lib.dot(_cp(l2.reshape(-1,nvir)), t1.T, -1, gooov, 1)
gooov = gooov.reshape(nocc,nocc,nvir,nocc)
tmp = numpy.einsum('ji,ka->jkia', moo*-.5, t1)
tmp += gooov.transpose(1,0,3,2)
gooov, tmp = tmp, None
lib.dot(goooo.reshape(-1,nocc), t1, 2, gooov.reshape(-1,nvir), 1)
goovv = numpy.einsum('ia,jb->ijab', mia, t1)
for i in range(nocc):
goovv[i] += .5 * l2 [i]
goovv[i] += .5 * tau[i]
#:goovv -= numpy.einsum('jk,kiba->jiba', mij, tau)
lib.dot(mij, tau.reshape(nocc,-1), -1, goovv.reshape(nocc,-1), 1)
#:goovv -= numpy.einsum('cb,ijac->ijab', mab, t2)
#:goovv -= numpy.einsum('bd,ijad->ijab', mvv*.5, tau)
lib.dot(t2.reshape(-1,nvir), mab, -1, goovv.reshape(-1,nvir), 1)
lib.dot(tau.reshape(-1,nvir), mvv.T, -.5, goovv.reshape(-1,nvir), 1)
tau = None
#:gooov += numpy.einsum('jaic,kc->jkia', mOvOv, t1)
#:gooov -= numpy.einsum('kaic,jc->jkia', mOVov, t1)
tmp = lib.dot(mOvOv.reshape(-1,nvir), t1.T).reshape(nocc,-1,nocc,nocc)
gooov += tmp.transpose(0,3,2,1)
lib.dot(t1, mOVov.reshape(-1,nvir).T, 1, tmp.reshape(nocc,-1), 0)
gooov -= tmp.reshape(nocc,nocc,nvir,nocc).transpose(0,1,3,2)
dooov = gooov.transpose(0,2,1,3)*2 - gooov.transpose(1,2,0,3)
gooov = None
#:tmp = numpy.einsum('ikac,jc->jaik', l2, t1)
#:gOvVo -= numpy.einsum('jaik,kb->jabi', tmp, t1)
#:gOvvO = numpy.einsum('jaki,kb->jabi', tmp, t1) + mOvOv.transpose(0,3,1,2)
tmp = tmp.reshape(nocc,nocc,nocc,nvir)
lib.dot(t1, l2.reshape(-1,nvir).T, 1, tmp.reshape(nocc,-1))
gOvVo = numpy.einsum('ia,jb->jabi', l1, t1)
gOvvO = numpy.empty((nocc,nvir,nvir,nocc))
for i in range(nocc):
gOvVo[i] -= lib.dot(_cp(tmp[i].transpose(0,2,1).reshape(-1,nocc)),
t1).reshape(nocc,nvir,-1).transpose(1,2,0)
gOvVo[i] += mOVov[i].transpose(2,0,1)
gOvvO[i] = lib.dot(tmp[i].reshape(nocc,-1).T,
t1).reshape(nocc,nvir,-1).transpose(1,2,0)
gOvvO[i] += mOvOv[i].transpose(2,0,1)
tmp = None
dovvo = numpy.empty((nocc,nvir,nvir,nocc))
doovv = numpy.empty((nocc,nocc,nvir,nvir))
for i in range(nocc):
tmp = gOvVo[i] * 2 + gOvvO[i]
dovvo[i] = tmp.transpose(1,0,2)
tmp = gOvvO[i] * -2 - gOvVo[i]
doovv[i] = tmp.transpose(2,0,1)
gOvvO = gOvVo = None
tau2 = _ccsd.make_tau(t2, t1, t1)
#:goovv += numpy.einsum('ijkl,klab->ijab', goooo[:,:,j0:j1], tau2)
lib.dot(goooo.reshape(nocc*nocc,-1),
tau2.reshape(-1,nvir**2), 1, goovv.reshape(-1,nvir**2), 1)
tau2 += numpy.einsum('ia,jb->ijab', t1, t1)
tau2p = tau2.reshape(nocc,nvir,nocc,nvir)
for i in range(nocc):
tau2p[i] = tau2[i].transpose(2,0,1)
tau2, tau2p = tau2p.reshape(nov,-1), None
#:goovv += numpy.einsum('ibld,jlda->ijab', mOvOv, tau2) * .5
#:goovv -= numpy.einsum('iald,jldb->ijab', mOVov, tau2) * .5
tmp = lib.dot(mOvOv.reshape(-1,nov), tau2.T, .5).reshape(nocc,nvir,-1,nvir)
for i in range(nocc):
tmp[i] = goovv[i].transpose(1,0,2) + tmp[i].transpose(2,1,0)
goovv, tmp = tmp, None
lib.dot(mOVov.reshape(-1,nov), tau2.T, -.5, goovv.reshape(nov,-1), 1)
#:goovv += numpy.einsum('iald,jlbd->ijab', mOVov*2+mOvOv, t2) * .5
t2a, tau2 = tau2.reshape(nocc,nvir,nocc,nvir), None
for i in range(nocc):
t2a[i] = t2[i].transpose(1,0,2)
tmp = mOVov*2
tmp += mOvOv
lib.dot(tmp.reshape(-1,nov), t2a.reshape(nov,-1), .5, goovv.reshape(nov,-1), 1)
t2a = tmp = None
for i in range(nocc):
goovv[i] = goovv[i] * 2 - goovv[i].transpose(2,1,0)
dovov = goovv
goooo = goovv = None
#:gvovv += numpy.einsum('aick,kb->aibc', pvOVo, t1)
mOVov = lib.transpose(mOVov.reshape(nov,-1))
gvovv = lib.dot(mOVov.reshape(nocc,-1).T, t1).reshape(nvir,nocc,nvir,nvir)
mOVov = None
tmp = numpy.einsum('ja,jb->ab', l1, t1)
#:gvovv += numpy.einsum('ab,ic->aibc', tmp, t1)
#:gvovv += numpy.einsum('ba,ic->aibc', mvv, t1*.5)
for i in range(nvir):
gvovv[i] += numpy.einsum('b,ic->icb', tmp[i], t1)
gvovv[i] += numpy.einsum('b,ic->icb', mvv[:,i]*.5, t1)
gvovv[i] = gvovv[i].transpose(0,2,1)
#:gvovv += numpy.einsum('ja,jibc->aibc', l1, t2)
#:gvovv += numpy.einsum('jibc,ja->aibc', l2, t1)
#:gvovv -= numpy.einsum('aibk,kc->aibc', pvOvO, t1)
mOvOv = lib.transpose(mOvOv.reshape(nov,-1))
lib.dot(mOvOv.reshape(nocc,-1).T, t1, -1, gvovv.reshape(-1,nvir), 1)
mOvOv = None
lib.dot(l1.T, t2.reshape(nocc,-1), 1, gvovv.reshape(nvir,-1), 1)
lib.dot(t1.T, l2.reshape(nocc,-1), 1, gvovv.reshape(nvir,-1), 1)
tmp = numpy.empty((nocc,nvir,nvir))
for i in range(nvir):
#:gvovv*2 - gvovv.transpose(0,1,3,2)
gvovv[i] = _ccsd.make_021(gvovv[i], gvovv[i], 2, -1, out=tmp)
#:gvvvv = numpy.einsum('ijab,ijcd->abcd', l2, t2)*.5
#:jabc = numpy.einsum('ijab,ic->jabc', l2, t1) * .5
#:gvvvv += numpy.einsum('jabc,jd->abcd', jabc, t1)
#:gvovv -= numpy.einsum('adbc,id->aibc', gvvvv, t1*2)
tau = _ccsd.make_tau(t2, t1, t1)
theta = make_theta(tau)
tau = None
l2tmp = lib.pack_tril(l2.reshape(-1,nvir,nvir))
gtmp = lib.dot(l2tmp.T, theta.reshape(nocc**2,-1), .5).reshape(-1,nvir,nvir)
l2tmp = theta = None
nvir_pair = nvir * (nvir+1) //2
tmp = numpy.empty((nvir,nvir,nvir))
tmp1 = numpy.empty((nvir,nvir,nvir))
tmptril = numpy.empty((nvir,nvir_pair))
diag_idx = numpy.arange(nvir)
diag_idx = diag_idx*(diag_idx+1)//2 + diag_idx
dvvvv = numpy.empty((nvir_pair,nvir_pair))
dovvv = numpy.empty((nocc,nvir,nvir,nvir))
# dvvov = (gvovv*2 - gvovv.transpose(0,1,3,2)).transpose(0,2,1,3)
# dovvv = dvvov.transpose(2,3,0,1)
p0 = 0
for i in range(nvir):
tmp[:i+1] = gtmp[p0:p0+i+1]
for j in range(i+1, nvir):
tmp[j] = gtmp[j*(j+1)//2+i].T
lib.dot(t1, tmp.reshape(nvir,-1), -2, gvovv[i].reshape(nocc,-1), 1)
dovvv[:,:,i] = gvovv[i].transpose(0,2,1)
#:gvvvv[i] = (tmp*2-tmp.transpose(0,2,1)).transpose(1,0,2)
#:gvvvv = .5*(gvvvv+gvvvv.transpose(0,1,3,2))
#:dvvvv = .5*(gvvvv+gvvvv.transpose(1,0,3,2))
tmp1[:] = tmp.transpose(1,0,2)
_ccsd.precontract(tmp1, diag_fac=2, out=tmptril)
dvvvv[p0:p0+i] += tmptril[:i]
dvvvv[p0:p0+i] *= .25
dvvvv[i*(i+1)//2+i] = tmptril[i] * .5
for j in range(i+1, nvir):
dvvvv[j*(j+1)//2+i] = tmptril[j]
p0 += i + 1
gtmp = tmp = tmp1 = tmptril = gvovv = None
dvvov = dovvv.transpose(2,3,0,1)
return (dovov, dvvvv, doooo, doovv, dovvo, dvvov, dovvv, dooov)
def gamma2_outcore(mycc, t1, t2, l1, l2, h5fobj):
log = logger.Logger(mycc.stdout, mycc.verbose)
nocc, nvir = t1.shape
nov = nocc * nvir
nvir_pair = nvir * (nvir + 1) // 2
dovov = h5fobj.create_dataset('dovov', (nocc, nvir, nocc, nvir), 'f8')
dvvvv = h5fobj.create_dataset('dvvvv', (nvir_pair, nvir_pair), 'f8')
doooo = h5fobj.create_dataset('doooo', (nocc, nocc, nocc, nocc), 'f8')
doovv = h5fobj.create_dataset('doovv', (nocc, nocc, nvir, nvir), 'f8')
dovvo = h5fobj.create_dataset('dovvo', (nocc, nvir, nvir, nocc), 'f8')
dooov = h5fobj.create_dataset('dooov', (nocc, nocc, nocc, nvir), 'f8')
_tmpfile = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
fswap = h5py.File(_tmpfile.name)
mOvOv = fswap.create_dataset('mOvOv', (nocc, nvir, nocc, nvir), 'f8')
mOVov = fswap.create_dataset('mOVov', (nocc, nvir, nocc, nvir), 'f8')
moo = numpy.empty((nocc, nocc))
mvv = numpy.zeros((nvir, nvir))
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = nocc * nvir**2 * 5
blksize = max(ccsd.BLKMIN, int(max_memory * .95e6 / 8 / unit))
log.debug1(
'rdm intermediates pass 1: block size = %d, nocc = %d in %d blocks',
blksize, nocc, int((nocc + blksize - 1) / blksize))
time1 = time.clock(), time.time()
for istep, (p0, p1) in enumerate(prange(0, nocc, blksize)):
#:theta = make_theta(t2[p0:p1])
#:pOvOv = numpy.einsum('ikca,jkcb->jbia', l2, t2[p0:p1])
#:pOVov = -numpy.einsum('ikca,jkbc->jbia', l2, t2[p0:p1])
#:pOVov += numpy.einsum('ikac,jkbc->jbia', l2, theta)
pOvOv = numpy.empty((nocc, p1 - p0, nvir, nvir))
pOVov = numpy.empty((nocc, p1 - p0, nvir, nvir))
t2a = numpy.empty((p1 - p0, nvir, nocc, nvir))
t2b = numpy.empty((p1 - p0, nvir, nocc, nvir))
theta = make_theta(t2[p0:p1])
tmp = numpy.empty_like(t2a)
for i in range(p1 - p0):
t2a[i] = t2[p0 + i].transpose(2, 0, 1)
t2b[i] = t2[p0 + i].transpose(1, 0, 2)
tmp[i] = theta[i].transpose(1, 0, 2)
t2a = t2a.reshape(-1, nov)
t2b = t2b.reshape(-1, nov)
theta, tmp = tmp.reshape(-1, nov), None
for i in range(nocc):
pOvOv[i] = lib.dot(t2a, l2[i].reshape(nov,
-1)).reshape(-1, nvir, nvir)
pOVov[i] = lib.dot(t2b, l2[i].reshape(nov, -1),
-1).reshape(-1, nvir, nvir)
pOVov[i] += lib.dot(theta,
_cp(l2[i].transpose(0, 2, 1).reshape(
nov, -1))).reshape(-1, nvir, nvir)
theta = t2a = t2b = None
mOvOv[p0:p1] = pOvOv.transpose(1, 2, 0, 3)
mOVov[p0:p1] = pOVov.transpose(1, 2, 0, 3)
fswap['mvOvO/%d' % istep] = pOvOv.transpose(3, 1, 2, 0)
fswap['mvOVo/%d' % istep] = pOVov.transpose(3, 1, 2, 0)
moo[p0:p1] = (numpy.einsum('ljdd->jl', pOvOv) * 2 +
numpy.einsum('ljdd->jl', pOVov))
mvv += (numpy.einsum('llbd->bd', pOvOv[p0:p1]) * 2 +
numpy.einsum('llbd->bd', pOVov[p0:p1]))
pOvOv = pOVov = None
time1 = log.timer_debug1('rdm intermediates pass1 [%d:%d]' % (p0, p1),
*time1)
mia = (numpy.einsum('kc,ikac->ia', l1, t2) * 2 -
numpy.einsum('kc,ikca->ia', l1, t2))
mab = numpy.einsum('kc,kb->cb', l1, t1)
mij = numpy.einsum('kc,jc->jk', l1, t1) + moo * .5
gooov = numpy.einsum('ji,ka->jkia', moo * -.5, t1)
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = nocc**3 + nocc**2 * nvir + nocc * nvir**2 * 6
blksize = max(ccsd.BLKMIN, int(max_memory * .95e6 / 8 / unit))
log.debug1(
'rdm intermediates pass 2: block size = %d, nocc = %d in %d blocks',
blksize, nocc, int((nocc + blksize - 1) / blksize))
for p0, p1 in prange(0, nocc, blksize):
tau = _ccsd.make_tau(t2[p0:p1], t1[p0:p1], t1)
#:goooo = numpy.einsum('ijab,klab->klij', l2, tau)*.5
goooo = lib.dot(tau.reshape(-1, nvir**2),
l2.reshape(-1, nvir**2).T, .5)
goooo = goooo.reshape(-1, nocc, nocc, nocc)
h5fobj['doooo'][p0:p1] = make_theta(goooo).transpose(0, 2, 1, 3)
#:gooov[p0:p1] -= numpy.einsum('ib,jkba->jkia', l1, tau)
#:gooov[p0:p1] -= numpy.einsum('jkba,ib->jkia', l2[p0:p1], t1)
#:gooov[p0:p1] += numpy.einsum('jkil,la->jkia', goooo, t1*2)
for i in range(p0, p1):
gooov[i] -= lib.dot(
_cp(tau[i - p0].transpose(0, 2, 1).reshape(-1, nvir)),
l1.T).reshape(nocc, nvir, nocc).transpose(0, 2, 1)
gooov[i] -= lib.dot(
_cp(l2[i].transpose(0, 2, 1).reshape(-1, nvir)),
t1.T).reshape(nocc, nvir, nocc).transpose(0, 2, 1)
lib.dot(goooo.reshape(-1, nocc), t1, 2, gooov[p0:p1].reshape(-1, nvir),
1)
#:goovv -= numpy.einsum('jk,ikab->ijab', mij, tau)
goovv = numpy.einsum('ia,jb->ijab', mia[p0:p1], t1)
for i in range(p1 - p0):
lib.dot(mij, tau[i].reshape(nocc, -1), -1,
goovv[i].reshape(nocc, -1), 1)
goovv[i] += .5 * l2[p0 + i]
goovv[i] += .5 * tau[i]
#:goovv -= numpy.einsum('cb,ijac->ijab', mab, t2[p0:p1])
#:goovv -= numpy.einsum('bd,ijad->ijab', mvv*.5, tau)
lib.dot(t2[p0:p1].reshape(-1, nvir), mab, -1, goovv.reshape(-1, nvir),
1)
lib.dot(tau.reshape(-1, nvir), mvv.T, -.5, goovv.reshape(-1, nvir), 1)
tau = None
#==== mem usage nocc**3 + nocc*nvir**2
pOvOv = _cp(mOvOv[p0:p1])
pOVov = _cp(mOVov[p0:p1])
#:gooov[p0:p1,:] += numpy.einsum('jaic,kc->jkia', pOvOv, t1)
#:gooov[:,p0:p1] -= numpy.einsum('kaic,jc->jkia', pOVov, t1)
tmp = lib.dot(pOvOv.reshape(-1, nvir),
t1.T).reshape(p1 - p0, -1, nocc, nocc)
gooov[p0:p1, :] += tmp.transpose(0, 3, 2, 1)
lib.dot(t1, pOVov.reshape(-1, nvir).T, 1, tmp.reshape(nocc, -1), 0)
gooov[:, p0:p1] -= tmp.reshape(nocc, p1 - p0, nvir,
nocc).transpose(0, 1, 3, 2)
#:tmp = numpy.einsum('ikac,jc->jika', l2, t1[p0:p1])
#:gOvVo -= numpy.einsum('jika,kb->jabi', tmp, t1)
#:gOvvO = numpy.einsum('jkia,kb->jabi', tmp, t1) + pOvOv.transpose(0,3,1,2)
tmp = tmp.reshape(-1, nocc, nocc, nvir)
lib.dot(t1[p0:p1], l2.reshape(-1, nvir).T, 1, tmp.reshape(p1 - p0, -1))
gOvVo = numpy.einsum('ia,jb->jabi', l1, t1[p0:p1])
gOvvO = numpy.empty((p1 - p0, nvir, nvir, nocc))
for i in range(p1 - p0):
gOvVo[i] -= lib.dot(
_cp(tmp[i].transpose(0, 2, 1).reshape(-1, nocc)),
t1).reshape(nocc, nvir, -1).transpose(1, 2, 0)
gOvVo[i] += pOVov[i].transpose(2, 0, 1)
gOvvO[i] = lib.dot(tmp[i].reshape(nocc, -1).T,
t1).reshape(nocc, nvir, -1).transpose(1, 2, 0)
gOvvO[i] += pOvOv[i].transpose(2, 0, 1)
tmp = None
#==== mem usage nocc**3 + nocc*nvir**6
dovvo[p0:p1] = (gOvVo * 2 + gOvvO).transpose(0, 2, 1, 3)
gOvvO *= -2
gOvvO -= gOvVo
doovv[p0:p1] = gOvvO.transpose(0, 3, 1, 2)
gOvvO = gOvVo = None
for j0, j1 in prange(0, nocc, blksize):
tau2 = _ccsd.make_tau(t2[j0:j1], t1[j0:j1], t1)
#:goovv += numpy.einsum('ijkl,klab->ijab', goooo[:,:,j0:j1], tau2)
lib.dot(goooo[:, :, j0:j1].copy().reshape((p1 - p0) * nocc, -1),
tau2.reshape(-1, nvir**2), 1, goovv.reshape(-1, nvir**2),
1)
tau2 += numpy.einsum('ia,jb->ijab', t1[j0:j1], t1)
tau2 = _cp(tau2.transpose(0, 3, 1, 2).reshape(-1, nov))
#:goovv[:,j0:j1] += numpy.einsum('ibld,jlda->ijab', pOvOv, tau2) * .5
#:goovv[:,j0:j1] -= numpy.einsum('iald,jldb->ijab', pOVov, tau2) * .5
goovv[:, j0:j1] += lib.dot(pOvOv.reshape(-1, nov), tau2.T,
.5).reshape(p1 - p0, nvir, -1,
nvir).transpose(0, 2, 3, 1)
goovv[:,
j0:j1] += lib.dot(pOVov.reshape(-1, nov), tau2.T,
-.5).reshape(p1 - p0, nvir, -1,
nvir).transpose(0, 2, 1, 3)
tau2 = None
#==== mem usage nocc**3 + nocc*nvir**2*7
#:goovv += numpy.einsum('iald,jlbd->ijab', pOVov*2+pOvOv, t2) * .5
pOVov *= 2
pOVov += pOvOv
for j in range(nocc):
tmp = lib.dot(pOVov.reshape(-1, nov),
_cp(t2[j].transpose(0, 2, 1).reshape(-1, nvir)), .5)
goovv[:, j] += tmp.reshape(-1, nvir, nvir)
tmp = None
dovov[p0:p1] = make_theta(goovv).transpose(0, 2, 1, 3)
goooo = goovv = pOvOv = pOVov = None
time1 = log.timer_debug1('rdm intermediates pass2 [%d:%d]' % (p0, p1),
*time1)
h5fobj['dooov'][:] = gooov.transpose(0, 2, 1, 3) * 2 - gooov.transpose(
1, 2, 0, 3)
gooov = None
max_memory = mycc.max_memory - lib.current_memory()[0]
unit = max(nocc**2 * nvir * 2 + nocc * nvir**2 * 2,
nvir**3 * 2 + nocc * nvir**2)
blksize = min(nvir, max(ccsd.BLKMIN, int(max_memory * .95e6 / 8 / unit)))
iobuflen = int(256e6 / 8 / blksize)
log.debug1(
'rdm intermediates pass 3: block size = %d, nvir = %d in %d blocks',
blksize, nocc, int((nvir + blksize - 1) / blksize))
h5fobj.create_group('dovvv')
for istep, (p0, p1) in enumerate(prange(0, nvir, blksize)):
pvOvO = numpy.empty((p1 - p0, nocc, nvir, nocc))
pvOVo = numpy.empty((p1 - p0, nocc, nvir, nocc))
ao2mo.outcore._load_from_h5g(fswap['mvOvO'], p0, p1, pvOvO)
ao2mo.outcore._load_from_h5g(fswap['mvOVo'], p0, p1, pvOVo)
#:gvovv -= numpy.einsum('aibk,kc->aibc', pvOvO, t1)
#:gvovv += numpy.einsum('aick,kb->aibc', pvOVo, t1)
gvovv = lib.dot(pvOVo.reshape(-1, nocc),
t1).reshape(-1, nocc, nvir, nvir)
for i in range(p1 - p0):
gvovv[i] = gvovv[i].transpose(0, 2, 1)
lib.dot(pvOvO.reshape(-1, nocc), t1, -1, gvovv.reshape(-1, nvir), 1)
pvOvO = pvOVo = None
#==== mem usage nocc**2*nvir*2 + nocc*nvir**2*2
l2tmp = l2[:, :, p0:p1] * .5
#:gvvvv = numpy.einsum('ijab,ijcd->abcd', l2tmp, t2)
#:jabc = numpy.einsum('ijab,ic->jabc', l2tmp, t1)
#:gvvvv += numpy.einsum('jabc,jd->abcd', jabc, t1)
gvvvv = lib.dot(l2tmp.reshape(nocc**2, -1).T, t2.reshape(nocc**2, -1))
jabc = lib.dot(l2tmp.reshape(nocc, -1).T, t1)
lib.dot(jabc.reshape(nocc, -1).T, t1, 1, gvvvv.reshape(-1, nvir), 1)
gvvvv = gvvvv.reshape(-1, nvir, nvir, nvir)
l2tmp = jabc = None
#:gvovv = numpy.einsum('ja,jibc->aibc', l1[:,p0:p1], t2)
#:gvovv += numpy.einsum('jibc,ja->aibc', l2, t1[:,p0:p1])
lib.dot(l1[:, p0:p1].copy().T, t2.reshape(nocc, -1), 1,
gvovv.reshape(p1 - p0, -1), 1)
lib.dot(t1[:, p0:p1].copy().T, l2.reshape(nocc, -1), 1,
gvovv.reshape(p1 - p0, -1), 1)
tmp = numpy.einsum('ja,jb->ab', l1[:, p0:p1], t1)
gvovv += numpy.einsum('ab,ic->aibc', tmp, t1)
gvovv += numpy.einsum('ba,ic->aibc', mvv[:, p0:p1] * .5, t1)
#:gvovv -= numpy.einsum('adbc,id->aibc', gvvvv, t1*2)
for j in range(p1 - p0):
lib.dot(t1, gvvvv[j].reshape(nvir, -1), -2,
gvovv[j].reshape(nocc, -1), 1)
# symmetrize dvvvv because it is symmetrized in ccsd_grad and make_rdm2 anyway
#:dvvvv = .5*(gvvvv+gvvvv.transpose(0,1,3,2))
#:dvvvv = .5*(dvvvv+dvvvv.transpose(1,0,3,2))
# now dvvvv == dvvvv.transpose(2,3,0,1) == dvvvv.transpose(0,1,3,2) == dvvvv.transpose(1,0,3,2)
tmp = numpy.empty((nvir, nvir, nvir))
tmp1 = numpy.empty((nvir, nvir, nvir))
tmpvvvv = numpy.empty((p1 - p0, nvir, nvir_pair))
for i in range(p1 - p0):
make_theta(gvvvv[i:i + 1], out=tmp)
tmp1[:] = tmp.transpose(1, 0, 2)
_ccsd.precontract(tmp1, diag_fac=2, out=tmpvvvv[i])
# tril of (dvvvv[p0:p1,p0:p1]+dvvvv[p0:p1,p0:p1].T)
for i in range(p0, p1):
for j in range(p0, i):
tmpvvvv[i - p0, j] += tmpvvvv[j - p0, i]
tmpvvvv[i - p0, i] *= 2
for i in range(p0, p1):
off = i * (i + 1) // 2
if p0 > 0:
tmpvvvv[i - p0, :p0] += dvvvv[off:off + p0]
dvvvv[off:off + i + 1] = tmpvvvv[i - p0, :i + 1] * .25
for i in range(p1, nvir):
off = i * (i + 1) // 2
dvvvv[off + p0:off + p1] = tmpvvvv[:, i]
tmp = tmp1 = tmpvvvv = None
#==== mem usage nvir**3 + nocc*nvir**2
gvvov = make_theta(gvovv).transpose(0, 2, 1, 3)
ao2mo.outcore._transpose_to_h5g(h5fobj, 'dovvv/%d' % istep,
gvvov.reshape(-1, nov), iobuflen)
gvvvv = None
gvovv = None
time1 = log.timer_debug1('rdm intermediates pass3 [%d:%d]' % (p0, p1),
*time1)
del (fswap['mOvOv'])
del (fswap['mOVov'])
del (fswap['mvOvO'])
del (fswap['mvOVo'])
fswap.close()
_tmpfile = None
return (h5fobj['dovov'], h5fobj['dvvvv'], h5fobj['doooo'], h5fobj['doovv'],
h5fobj['dovvo'], None, h5fobj['dovvv'], h5fobj['dooov'])
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
