def build_mats_dfragf2_outcore(qxi,
qja,
e_occ,
e_vir,
os_factor=1.0,
ss_factor=1.0):
''' Python version of AGF2df_vv_vev_islice to support outcore
'''
naux = qxi.shape[0]
nocc = e_occ.size
nvir = e_vir.size
nmo = qxi.size // (naux * nocc)
assert qxi.size == (naux * nmo * nocc)
assert qja.size == (naux * nocc * nvir)
vv = np.zeros((nmo, nmo))
vev = np.zeros((nmo, nmo))
fpos = os_factor + ss_factor
fneg = -ss_factor
eja = lib.direct_sum('j,a->ja', e_occ, -e_vir)
eja = eja.ravel()
buf = (np.zeros((nmo, nocc * nvir)), np.zeros((nmo * nocc, nvir)))
for i in mpi_helper.nrange(nocc):
qx = qxi.reshape(naux, nmo, nocc)[:, :, i]
xija = lib.dot(qx.T, qja, c=buf[0])
xjia = lib.dot(qxi.T, qja[:, i * nvir:(i + 1) * nvir], c=buf[1])
xjia = xjia.reshape(nmo, nocc * nvir)
eija = eja + e_occ[i]
vv = lib.dot(xija, xija.T, alpha=fpos, beta=1, c=vv)
vv = lib.dot(xija, xjia.T, alpha=fneg, beta=1, c=vv)
exija = xija * eija[None]
vev = lib.dot(exija, xija.T, alpha=fpos, beta=1, c=vev)
vev = lib.dot(exija, xjia.T, alpha=fneg, beta=1, c=vev)
vv = vv.reshape(nmo, nmo)
vev = vev.reshape(nmo, nmo)
mpi_helper.barrier()
mpi_helper.allreduce_safe_inplace(vv)
mpi_helper.allreduce_safe_inplace(vev)
return vv, vev
def build_mats_uagf2_outcore(qeri, e_occ, e_vir, os_factor=1.0, ss_factor=1.0):
''' Python version of AGF2uee_vv_vev_islice to support outcore
'''
assert qeri[0].ndim == qeri[1].ndim == 4
nmo = qeri[0].shape[0]
# noa, nob = e_occ[0].size, e_occ[1].size
# nva, nvb = e_vir[0].size, e_vir[1].size
noa = e_occ[0].size
vv = np.zeros((nmo, nmo))
vev = np.zeros((nmo, nmo))
fposa = ss_factor
fnega = -ss_factor
fposb = os_factor
eja_a = lib.direct_sum('j,a->ja', e_occ[0], -e_vir[0]).ravel()
eja_b = lib.direct_sum('j,a->ja', e_occ[1], -e_vir[1]).ravel()
for i in mpi_helper.nrange(noa):
xija_aa = qeri[0][:, i].reshape(nmo, -1)
xija_ab = qeri[1][:, i].reshape(nmo, -1)
xjia_aa = qeri[0][:, :, i].reshape(nmo, -1)
eija_aa = eja_a + e_occ[0][i]
eija_ab = eja_b + e_occ[0][i]
vv = lib.dot(xija_aa, xija_aa.T, alpha=fposa, beta=1, c=vv)
vv = lib.dot(xija_aa, xjia_aa.T, alpha=fnega, beta=1, c=vv)
vv = lib.dot(xija_ab, xija_ab.T, alpha=fposb, beta=1, c=vv)
exija_aa = xija_aa * eija_aa[None]
exija_ab = xija_ab * eija_ab[None]
vev = lib.dot(exija_aa, xija_aa.T, alpha=fposa, beta=1, c=vev)
vev = lib.dot(exija_aa, xjia_aa.T, alpha=fnega, beta=1, c=vev)
vev = lib.dot(exija_ab, xija_ab.T, alpha=fposb, beta=1, c=vev)
vv = vv.reshape(nmo, nmo)
vev = vev.reshape(nmo, nmo)
mpi_helper.barrier()
mpi_helper.allreduce_safe_inplace(vv)
mpi_helper.allreduce_safe_inplace(vev)
return vv, vev
def build_mats_ragf2_outcore(qeri, e_occ, e_vir, os_factor=1.0, ss_factor=1.0):
''' Python version of AGF2ee_vv_vev_islice to support outcore
'''
assert qeri.ndim == 4
nmo = qeri.shape[0]
nocc = e_occ.size
nvir = e_vir.size
vv = np.zeros((nmo, nmo))
vev = np.zeros((nmo, nmo))
fpos = os_factor + ss_factor
fneg = -ss_factor
eja = lib.direct_sum('j,a->ja', e_occ, -e_vir)
eja = eja.ravel()
for i in mpi_helper.nrange(nocc):
xija = qeri[:, i].reshape(nmo, -1)
xjia = qeri[:, :, i].reshape(nmo, -1)
eija = eja + e_occ[i]
vv = lib.dot(xija, xija.T, alpha=fpos, beta=1, c=vv)
vv = lib.dot(xija, xjia.T, alpha=fneg, beta=1, c=vv)
exija = xija * eija[None]
vev = lib.dot(exija, xija.T, alpha=fpos, beta=1, c=vev)
vev = lib.dot(exija, xjia.T, alpha=fneg, beta=1, c=vev)
vv = vv.reshape(nmo, nmo)
vev = vev.reshape(nmo, nmo)
mpi_helper.barrier()
mpi_helper.allreduce_safe_inplace(vv)
mpi_helper.allreduce_safe_inplace(vev)
return vv, vev
def energy_2body(agf2, gf, se):
''' Calculates the two-body energy using analytically integrated
Galitskii-Migdal formula. The formula is symmetric and only
one side needs to be calculated.
Args:
gf : GreensFunction
Auxiliaries of the Green's function
se : SelfEnergy
Auxiliaries of the self-energy
Returns
Two-body energy
'''
assert type(gf) is aux.GreensFunction
assert type(se) is aux.SelfEnergy
gf_occ = gf.get_occupied()
se_vir = se.get_virtual()
e2b = 0.0
for l in mpi_helper.nrange(gf_occ.naux):
vxl = gf_occ.coupling[:, l]
vxk = se_vir.coupling
dlk = gf_occ.energy[l] - se_vir.energy
vv = vxk * vxl[:, None]
e2b += lib.einsum('xk,yk,k->', vv, vv.conj(), 1. / dlk)
e2b *= 2
mpi_helper.barrier()
e2b = mpi_helper.allreduce(e2b)
return np.ravel(e2b.real)[0]
def build_se_part(gf2,
eri,
gf_occ,
gf_vir,
nmom,
os_factor=1.0,
ss_factor=1.0):
''' Builds the auxiliaries.
'''
cput0 = (time.clock(), time.time())
log = logger.Logger(gf2.stdout, gf2.verbose)
assert type(gf_occ) is agf2.GreensFunction
assert type(gf_vir) is agf2.GreensFunction
nmo = gf2.nmo
nocc = gf_occ.naux
nvir = gf_vir.naux
tol = gf2.weight_tol
if not (gf2.frozen is None or gf2.frozen == 0):
mask = agf2.ragf2.get_frozen_mask(agf2)
nmo -= np.sum(~mask)
ei, ci = gf_occ.energy, gf_occ.coupling
ea, ca = gf_vir.energy, gf_vir.coupling
qxi, qja = agf2.dfragf2._make_qmo_eris_incore(gf2, eri, (ci, ci, ca))
t = np.zeros((2 * nmom + 2, nmo, nmo))
eija = lib.direct_sum('i,j,a->ija', ei, ei, -ea)
naux = qxi.shape[0]
buf = [np.empty((nmo, nocc * nvir)), np.empty((nmo * nocc, nvir))]
for i in mpi_helper.nrange(nocc):
qx = qxi.reshape(naux, nmo, nocc)[:, :, i]
xija = lib.dot(qx.T, qja, c=buf[0])
xjia = lib.dot(qxi.T, qja[:, i * nvir:(i + 1) * nvir], c=buf[1])
xjia = xjia.reshape(nmo, nocc * nvir)
xjia = 2.0 * xija - xjia #TODO: oo/ss factors
eja = eija[i].ravel()
for n in range(2 * nmom + 2):
t[n] = lib.dot(xija, xjia.T, beta=1, c=t[n])
xjia *= eja[None]
mpi_helper.barrier()
mpi_helper.allreduce_safe_inplace(t)
#t = _agf2.dfragf2_slow_fast_build(qxi, qja, ei, ea, 2*nmom+2, os_factor=os_factor, ss_factor=ss_factor)
if not np.all(np.isfinite(t)):
raise ValueError('Overflow from large moments')
m, b = block_lanczos.block_lanczos(t, nmom + 1)
e, v = block_lanczos.build_from_tridiag(m, b)
se = agf2.SelfEnergy(e, v, chempot=gf_occ.chempot)
se.remove_uncoupled(tol=tol)
if not (gf2.frozen is None or gf2.frozen == 0):
coupling = np.zeros((nmo, se.naux))
coupling[mask] = se.coupling
se = agf2.SelfEnergy(se.energy, coupling, chempot=se.chempot)
log.timer('se part', *cput0)
return se
def build_mats_dfuagf2_outcore(qxi,
qja,
e_occ,
e_vir,
os_factor=1.0,
ss_factor=1.0):
''' Python version of AGF2udf_vv_vev_islice to support outcore
'''
naux = qxi[0].shape[0]
noa, nob = e_occ[0].size, e_occ[1].size
nva, nvb = e_vir[0].size, e_vir[1].size
nmo = qxi[0].size // (naux * noa)
assert qxi[0].size == (naux * nmo * noa)
assert qja[0].size == (naux * noa * nva)
assert qja[1].size == (naux * nob * nvb)
qxi_a, qxi_b = qxi
qja_a, qja_b = qja
vv = np.zeros((nmo, nmo))
vev = np.zeros((nmo, nmo))
fposa = ss_factor
fnega = -ss_factor
fposb = os_factor
eja_a = lib.direct_sum('j,a->ja', e_occ[0], -e_vir[0]).ravel()
eja_b = lib.direct_sum('j,a->ja', e_occ[1], -e_vir[1]).ravel()
buf = (np.zeros((nmo, noa * nva)), np.zeros(
(nmo, nob * nvb)), np.zeros((nmo * noa, nva)))
for i in mpi_helper.nrange(noa):
qx_a = qxi_a.reshape(naux, nmo, noa)[:, :, i]
xija_aa = lib.dot(qx_a.T, qja_a, c=buf[0])
xija_ab = lib.dot(qx_a.T, qja_b, c=buf[1])
xjia_aa = lib.dot(qxi_a.T, qja_a[:, i * nva:(i + 1) * nva], c=buf[2])
xjia_aa = xjia_aa.reshape(nmo, -1)
eija_aa = eja_a + e_occ[0][i]
eija_ab = eja_b + e_occ[0][i]
vv = lib.dot(xija_aa, xija_aa.T, alpha=fposa, beta=1, c=vv)
vv = lib.dot(xija_aa, xjia_aa.T, alpha=fnega, beta=1, c=vv)
vv = lib.dot(xija_ab, xija_ab.T, alpha=fposb, beta=1, c=vv)
exija_aa = xija_aa * eija_aa[None]
exija_ab = xija_ab * eija_ab[None]
vev = lib.dot(exija_aa, xija_aa.T, alpha=fposa, beta=1, c=vev)
vev = lib.dot(exija_aa, xjia_aa.T, alpha=fnega, beta=1, c=vev)
vev = lib.dot(exija_ab, xija_ab.T, alpha=fposb, beta=1, c=vev)
vv = vv.reshape(nmo, nmo)
vev = vev.reshape(nmo, nmo)
mpi_helper.barrier()
mpi_helper.allreduce_safe_inplace(vv)
mpi_helper.allreduce_safe_inplace(vev)
return vv, vev