def _make_qmo_eris_incore(agf2, eri, coeffs):
''' Returns tuple of ndarray
'''
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(agf2.stdout, agf2.verbose)
cx = np.eye(agf2.nmo)
if not (agf2.frozen is None or agf2.frozen == 0):
mask = ragf2.get_frozen_mask(agf2)
cx = cx[:, mask]
nmo = eri.fock.shape[0]
npair = nmo * (nmo + 1) // 2
with_df = agf2.with_df
naux = with_df.get_naoaux()
ci, cj, ca = coeffs
xisym, nxi, cxi, sxi = ao2mo.incore._conc_mos(cx, ci, compact=False)
jasym, nja, cja, sja = ao2mo.incore._conc_mos(cj, ca, compact=False)
sym = dict(aosym='s2', mosym='s1')
qxi = np.zeros((naux, nxi))
qja = np.zeros((naux, nja))
buf = np.zeros((with_df.blockdim, npair))
for p0, p1 in mpi_helper.prange(0, naux, with_df.blockdim):
naux0 = p1 - p0
buf0 = buf[:naux0]
buf0[:] = eri.eri[p0:p1]
qxi[p0:p1] = ao2mo._ao2mo.nr_e2(buf0, cxi, sxi, out=qxi[p0:p1], **sym)
qja[p0:p1] = ao2mo._ao2mo.nr_e2(buf0, cja, sja, out=qja[p0:p1], **sym)
qxi = qxi.reshape(naux, -1)
qja = qja.reshape(naux, -1)
mpi_helper.barrier()
mpi_helper.allreduce_safe_inplace(qxi)
mpi_helper.allreduce_safe_inplace(qja)
log.timer('QMO integral transformation', *cput0)
return (qxi, qja)
def build_se_part(agf2, eri, gf_occ, gf_vir, os_factor=1.0, ss_factor=1.0):
''' Builds either the auxiliaries of the occupied self-energy,
or virtual if :attr:`gf_occ` and :attr:`gf_vir` are swapped.
Args:
eri : _ChemistsERIs
Electronic repulsion integrals
gf_occ : GreensFunction
Occupied Green's function
gf_vir : GreensFunction
Virtual Green's function
Kwargs:
os_factor : float
Opposite-spin factor for spin-component-scaled (SCS)
calculations. Default 1.0
ss_factor : float
Same-spin factor for spin-component-scaled (SCS)
calculations. Default 1.0
Returns:
:class:`SelfEnergy`
'''
cput0 = (time.clock(), time.time())
log = logger.Logger(agf2.stdout, agf2.verbose)
assert type(gf_occ) is aux.GreensFunction
assert type(gf_vir) is aux.GreensFunction
nmo = agf2.nmo
nocc = gf_occ.naux
nvir = gf_vir.naux
naux = nocc * nocc * nvir
tol = agf2.weight_tol
if not (agf2.frozen is None or agf2.frozen == 0):
mask = ragf2.get_frozen_mask(agf2)
nmo -= np.sum(~mask)
e = np.zeros((naux))
v = np.zeros((nmo, naux))
fpos = np.sqrt(0.5 * os_factor)
fneg = np.sqrt(0.5 * os_factor + ss_factor)
fdia = np.sqrt(os_factor)
eja = lib.direct_sum('j,a->ja', gf_occ.energy, -gf_vir.energy)
coeffs = (gf_occ.coupling, gf_occ.coupling, gf_vir.coupling)
qeri = _make_qmo_eris_incore(agf2, eri, coeffs)
p1 = 0
for i in range(nocc):
xija = qeri[:,i,:i].reshape(nmo, -1)
xjia = qeri[:,:i,i].reshape(nmo, -1)
xiia = qeri[:,i,i].reshape(nmo, -1)
eija = gf_occ.energy[i] + eja[:i+1]
p0, p1 = p1, p1 + i*nvir
e[p0:p1] = eija[:i].ravel()
v[:,p0:p1] = fneg * (xija - xjia)
p0, p1 = p1, p1 + i*nvir
e[p0:p1] = eija[:i].ravel()
v[:,p0:p1] = fpos * (xija + xjia)
p0, p1 = p1, p1 + nvir
e[p0:p1] = eija[i].ravel()
v[:,p0:p1] = fdia * xiia
se = aux.SelfEnergy(e, v, chempot=gf_occ.chempot)
se.remove_uncoupled(tol=tol)
if not (agf2.frozen is None or agf2.frozen == 0):
coupling = np.zeros((agf2.nmo, se.naux))
coupling[mask] = se.coupling
se = aux.SelfEnergy(se.energy, coupling, chempot=se.chempot)
log.timer('se part', *cput0)
return se
def build_se_part(agf2, eri, gf_occ, gf_vir, os_factor=1.0, ss_factor=1.0):
''' Builds either the auxiliaries of the occupied self-energy,
or virtual if :attr:`gf_occ` and :attr:`gf_vir` are swapped.
Args:
eri : _ChemistsERIs
Electronic repulsion integrals
gf_occ : GreensFunction
Occupied Green's function
gf_vir : GreensFunction
Virtual Green's function
Kwargs:
os_factor : float
Opposite-spin factor for spin-component-scaled (SCS)
calculations. Default 1.0
ss_factor : float
Same-spin factor for spin-component-scaled (SCS)
calculations. Default 1.0
Returns:
:class:`SelfEnergy`
'''
cput0 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(agf2.stdout, agf2.verbose)
assert type(gf_occ) is aux.GreensFunction
assert type(gf_vir) is aux.GreensFunction
nmo = eri.nmo
nocc, nvir = gf_occ.naux, gf_vir.naux
naux = agf2.with_df.get_naoaux()
tol = agf2.weight_tol
facs = dict(os_factor=os_factor, ss_factor=ss_factor)
ei, ci = gf_occ.energy, gf_occ.coupling
ea, ca = gf_vir.energy, gf_vir.coupling
qxi, qja = _make_qmo_eris_incore(agf2, eri, (ci, ci, ca))
himem_required = naux * (nvir + nmo) + (nocc * nvir) * (2 * nmo + 1) + (
2 * nmo**2)
himem_required *= 8e-6
himem_required *= lib.num_threads()
if ((himem_required * 1.05 + lib.current_memory()[0]) > agf2.max_memory
and agf2.allow_lowmem_build) or agf2.allow_lowmem_build == 'force':
log.debug(
'Thread-private memory overhead %.3f exceeds max_memory, using '
'low-memory version.', himem_required)
vv, vev = _agf2.build_mats_dfragf2_lowmem(qxi, qja, ei, ea, **facs)
else:
vv, vev = _agf2.build_mats_dfragf2_incore(qxi, qja, ei, ea, **facs)
e, c = _agf2.cholesky_build(vv, vev)
se = aux.SelfEnergy(e, c, chempot=gf_occ.chempot)
se.remove_uncoupled(tol=tol)
if not (agf2.frozen is None or agf2.frozen == 0):
mask = ragf2.get_frozen_mask(agf2)
coupling = np.zeros((nmo, se.naux))
coupling[mask] = se.coupling
se = aux.SelfEnergy(se.energy, coupling, chempot=se.chempot)
log.timer('se part', *cput0)
return se