def _add_vvvv(self, c2, eris, out=None, t2sym=None):
return ccsd._add_vvvv(self, None, c2, eris, out, False, t2sym)
def update_amps(mycc, t1, t2, eris):
assert (isinstance(eris, _ChemistsERIs))
time0 = logger.process_clock(), logger.perf_counter()
log = logger.Logger(mycc.stdout, mycc.verbose)
nocc, nvir = t1.shape
fock = eris.fock
mo_e_o = eris.mo_energy[:nocc]
mo_e_v = eris.mo_energy[nocc:] + mycc.level_shift
t1new = numpy.zeros_like(t1)
t2new = _add_vvvv(mycc, 0 * t1, t2, eris, t2sym='jiba')
t2new *= .5 # *.5 because t2+t2.transpose(1,0,3,2) in the end
time1 = log.timer_debug1('vvvv', *time0)
#** make_inter_F
fov = fock[:nocc, nocc:].copy()
t1new += fov
foo = fock[:nocc, :nocc] - numpy.diag(mo_e_o)
fvv = fock[nocc:, nocc:] - numpy.diag(mo_e_v)
if mycc.incore_complete:
fswap = None
else:
fswap = lib.H5TmpFile()
fwVOov, fwVooV = _add_ovvv_(mycc, t1, t2, eris, fvv, t1new, t2new, fswap)
time1 = log.timer_debug1('ovvv', *time1)
woooo = numpy.asarray(eris.oooo).transpose(0, 2, 1, 3).copy()
unit = nocc**2 * nvir * 7 + nocc**3 + nocc * nvir**2
mem_now = lib.current_memory()[0]
max_memory = max(0, mycc.max_memory - mem_now)
blksize = min(nvir,
max(BLKMIN, int((max_memory * .9e6 / 8 - nocc**4) / unit)))
log.debug1('max_memory %d MB, nocc,nvir = %d,%d blksize = %d',
max_memory, nocc, nvir, blksize)
for p0, p1 in lib.prange(0, nvir, blksize):
wVOov = fwVOov[p0:p1]
wVooV = fwVooV[p0:p1]
eris_ovoo = eris.ovoo[:, p0:p1]
eris_oovv = numpy.empty((nocc, nocc, p1 - p0, nvir))
def load_oovv(p0, p1):
eris_oovv[:] = eris.oovv[:, :, p0:p1]
with lib.call_in_background(load_oovv,
sync=not mycc.async_io) as prefetch_oovv:
#:eris_oovv = eris.oovv[:,:,p0:p1]
prefetch_oovv(p0, p1)
wVOov -= lib.einsum('jbik,ka->bjia', eris_ovoo, t1)
t2new[:, :, p0:p1] += wVOov.transpose(1, 2, 0, 3)
eris_ovoo = None
load_oovv = prefetch_oovv = None
wVOov *= 0 # QCI
eris_ovvo = numpy.empty((nocc, p1 - p0, nvir, nocc))
def load_ovvo(p0, p1):
eris_ovvo[:] = eris.ovvo[:, p0:p1]
with lib.call_in_background(load_ovvo,
sync=not mycc.async_io) as prefetch_ovvo:
#:eris_ovvo = eris.ovvo[:,p0:p1]
prefetch_ovvo(p0, p1)
t1new[:, p0:p1] -= numpy.einsum('jb,jiab->ia', t1, eris_oovv)
wVooV -= eris_oovv.transpose(2, 0, 1, 3)
wVOov += wVooV * .5 #: bjia + bija*.5
load_ovvo = prefetch_ovvo = None
t2new[:, :, p0:p1] += (eris_ovvo * 0.5).transpose(0, 3, 1, 2)
eris_voov = eris_ovvo.conj().transpose(1, 0, 3, 2)
t1new[:, p0:p1] += 2 * numpy.einsum('jb,aijb->ia', t1, eris_voov)
eris_ovvo = None
eris_oovv = tmp = None
fov[:, p0:p1] += numpy.einsum('kc,aikc->ia', t1, eris_voov) * 2
fov[:, p0:p1] -= numpy.einsum('kc,akic->ia', t1, eris_voov)
tau = t2[:, :, p0:p1]
theta = tau.transpose(1, 0, 2, 3) * 2
theta -= tau
fvv -= lib.einsum('cjia,cjib->ab', theta.transpose(2, 1, 0, 3),
eris_voov)
foo += lib.einsum('aikb,kjab->ij', eris_voov, theta)
theta = None
woooo += lib.einsum('ijab,aklb->ijkl', tau, eris_voov)
tau = None
def update_wVooV(q0, q1, tau):
wVooV[:] += lib.einsum('bkic,jkca->bija', eris_voov[:, :, :,
q0:q1], tau)
with lib.call_in_background(update_wVooV,
sync=not mycc.async_io) as update_wVooV:
for q0, q1 in lib.prange(0, nvir, blksize):
tau = t2[:, :, q0:q1] * .5
#:wVooV += lib.einsum('bkic,jkca->bija', eris_voov[:,:,:,q0:q1], tau)
update_wVooV(q0, q1, tau)
tau = update_wVooV = None
def update_t2(q0, q1, tmp):
t2new[:, :, q0:q1] += tmp.transpose(2, 0, 1, 3)
tmp *= .5
t2new[:, :, q0:q1] += tmp.transpose(0, 2, 1, 3)
with lib.call_in_background(update_t2,
sync=not mycc.async_io) as update_t2:
for q0, q1 in lib.prange(0, nvir, blksize):
tmp = lib.einsum('jkca,ckib->jaib', t2[:, :, p0:p1, q0:q1],
wVooV)
#:t2new[:,:,q0:q1] += tmp.transpose(2,0,1,3)
#:tmp *= .5
#:t2new[:,:,q0:q1] += tmp.transpose(0,2,1,3)
update_t2(q0, q1, tmp)
tmp = None
wVOov += eris_voov
eris_VOov = -.5 * eris_voov.transpose(0, 2, 1, 3)
eris_VOov += eris_voov
eris_voov = None
def update_wVOov(q0, q1, tau):
wVOov[:, :, :,
q0:q1] += .5 * lib.einsum('aikc,kcjb->aijb', eris_VOov, tau)
with lib.call_in_background(update_wVOov,
sync=not mycc.async_io) as update_wVOov:
for q0, q1 in lib.prange(0, nvir, blksize):
tau = t2[:, :, q0:q1].transpose(1, 3, 0, 2) * 2
tau -= t2[:, :, q0:q1].transpose(0, 3, 1, 2)
#:wVOov[:,:,:,q0:q1] += .5 * lib.einsum('aikc,kcjb->aijb', eris_VOov, tau)
update_wVOov(q0, q1, tau)
tau = None
def update_t2(q0, q1, theta):
t2new[:, :, q0:q1] += lib.einsum('kica,ckjb->ijab', theta, wVOov)
with lib.call_in_background(update_t2,
sync=not mycc.async_io) as update_t2:
for q0, q1 in lib.prange(0, nvir, blksize):
theta = t2[:, :, p0:p1, q0:q1] * 2
theta -= t2[:, :, p0:p1, q0:q1].transpose(1, 0, 2, 3)
#:t2new[:,:,q0:q1] += lib.einsum('kica,ckjb->ijab', theta, wVOov)
update_t2(q0, q1, theta)
theta = None
eris_VOov = wVOov = wVooV = update_wVOov = None
time1 = log.timer_debug1('voov [%d:%d]' % (p0, p1), *time1)
fwVOov = fwVooV = fswap = None
for p0, p1 in lib.prange(0, nvir, blksize):
theta = t2[:, :, p0:p1].transpose(1, 0, 2, 3) * 2 - t2[:, :, p0:p1]
t1new += numpy.einsum('jb,ijba->ia', fov[:, p0:p1], theta)
t1new -= lib.einsum('jbki,kjba->ia', eris.ovoo[:, p0:p1], theta)
tau = t2[:, :, p0:p1]
t2new[:, :, p0:p1] += .5 * lib.einsum('ijkl,klab->ijab', woooo, tau)
theta = tau = None
t2new += lib.einsum('ijac,bc->ijab', t2, fvv)
t2new -= lib.einsum('ki,kjab->ijab', foo, t2)
eia = mo_e_o[:, None] - mo_e_v
t1new += numpy.einsum('ib,ab->ia', t1, fvv)
t1new -= numpy.einsum('ja,ji->ia', t1, foo)
t1new /= eia
#: t2new = t2new + t2new.transpose(1,0,3,2)
for i in range(nocc):
if i > 0:
t2new[i, :i] += t2new[:i, i].transpose(0, 2, 1)
t2new[i, :i] /= lib.direct_sum('a,jb->jab', eia[i], eia[:i])
t2new[:i, i] = t2new[i, :i].transpose(0, 2, 1)
t2new[i, i] = t2new[i, i] + t2new[i, i].T
t2new[i, i] /= lib.direct_sum('a,b->ab', eia[i], eia[i])
time0 = log.timer_debug1('update t1 t2', *time0)
return t1new, t2new