def run_diis(self, se, diis=None):
''' Runs the direct inversion of the iterative subspace for the
self-energy.
Args:
se : SelfEnergy
Auxiliaries of the self-energy
diis : lib.diis.DIIS
DIIS object
Returns:
:class:`SelfEnergy`
'''
if diis is None:
return se
se_occ = se.get_occupied()
se_vir = se.get_virtual()
vv_occ = np.dot(se_occ.coupling, se_occ.coupling.T)
vv_vir = np.dot(se_vir.coupling, se_vir.coupling.T)
vev_occ = np.dot(se_occ.coupling * se_occ.energy[None], se_occ.coupling.T)
vev_vir = np.dot(se_vir.coupling * se_vir.energy[None], se_vir.coupling.T)
dat = np.array([vv_occ, vv_vir, vev_occ, vev_vir])
dat = diis.update(dat)
vv_occ, vv_vir, vev_occ, vev_vir = dat
se_occ = aux.SelfEnergy(*_agf2.cholesky_build(vv_occ, vev_occ), chempot=se.chempot)
se_vir = aux.SelfEnergy(*_agf2.cholesky_build(vv_vir, vev_vir), chempot=se.chempot)
se = aux.combine(se_occ, se_vir)
return se
def run_diis(self, se, diis=None):
''' Runs the direct inversion of the iterative subspace for the
self-energy.
Args:
se : SelfEnergy
Auxiliaries of the self-energy
diis : lib.diis.DIIS
DIIS object
Returns:
tuple of :class:`SelfEnergy`
'''
if diis is None:
return se
se_occ_a, se_occ_b = (se[0].get_occupied(), se[1].get_occupied())
se_vir_a, se_vir_b = (se[0].get_virtual(), se[1].get_virtual())
vv_occ_a = np.dot(se_occ_a.coupling, se_occ_a.coupling.T)
vv_occ_b = np.dot(se_occ_b.coupling, se_occ_b.coupling.T)
vv_vir_a = np.dot(se_vir_a.coupling, se_vir_a.coupling.T)
vv_vir_b = np.dot(se_vir_b.coupling, se_vir_b.coupling.T)
vev_occ_a = np.dot(se_occ_a.coupling * se_occ_a.energy[None],
se_occ_a.coupling.T)
vev_occ_b = np.dot(se_occ_b.coupling * se_occ_b.energy[None],
se_occ_b.coupling.T)
vev_vir_a = np.dot(se_vir_a.coupling * se_vir_a.energy[None],
se_vir_a.coupling.T)
vev_vir_b = np.dot(se_vir_b.coupling * se_vir_b.energy[None],
se_vir_b.coupling.T)
dat = np.array([
vv_occ_a, vv_vir_a, vev_occ_a, vev_vir_a, vv_occ_b, vv_vir_b,
vev_occ_b, vev_vir_b
])
dat = diis.update(dat)
vv_occ_a, vv_vir_a, vev_occ_a, vev_vir_a, \
vv_occ_b, vv_vir_b, vev_occ_b, vev_vir_b = dat
se_occ_a = aux.SelfEnergy(*_agf2.cholesky_build(vv_occ_a, vev_occ_a),
chempot=se[0].chempot)
se_vir_a = aux.SelfEnergy(*_agf2.cholesky_build(vv_vir_a, vev_vir_a),
chempot=se[0].chempot)
se_occ_b = aux.SelfEnergy(*_agf2.cholesky_build(vv_occ_b, vev_occ_b),
chempot=se[1].chempot)
se_vir_b = aux.SelfEnergy(*_agf2.cholesky_build(vv_vir_b, vev_vir_b),
chempot=se[1].chempot)
se = (aux.combine(se_occ_a, se_vir_a), aux.combine(se_occ_b, se_vir_b))
return se
def build_se(self,
eri=None,
gf=None,
os_factor=None,
ss_factor=None,
se_prev=None):
''' Builds the auxiliaries of the self-energy.
Args:
eri : _ChemistsERIs
Electronic repulsion integrals
gf : GreensFunction
Auxiliaries of the 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
se_prev : SelfEnergy
Previous self-energy for damping. Default value is None
Returns:
:class:`SelfEnergy`
'''
if eri is None: eri = self.ao2mo()
if gf is None: gf = self.gf
if gf is None: gf = self.init_gf()
if os_factor is None: os_factor = self.os_factor
if ss_factor is None: ss_factor = self.ss_factor
facs = dict(os_factor=os_factor, ss_factor=ss_factor)
gf_occ = gf.get_occupied()
gf_vir = gf.get_virtual()
if gf_occ.naux == 0 or gf_vir.naux == 0:
logger.warn(
self, 'Attempting to build a self-energy with '
'no (i,j,a) or (a,b,i) configurations.')
se = aux.SelfEnergy([], [
[],
] * self.nmo, chempot=gf.chempot)
else:
se_occ = self.build_se_part(eri, gf_occ, gf_vir, **facs)
se_vir = self.build_se_part(eri, gf_vir, gf_occ, **facs)
se = aux.combine(se_occ, se_vir)
if se_prev is not None and self.damping != 0.0:
se.coupling *= np.sqrt(1.0 - self.damping)
se_prev.coupling *= np.sqrt(self.damping)
se = aux.combine(se, se_prev)
se = se.compress(n=(None, 0))
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
tol = agf2.weight_tol
facs = dict(os_factor=os_factor, ss_factor=ss_factor)
ci, ei = gf_occ.coupling, gf_occ.energy
ca, ea = gf_vir.coupling, gf_vir.energy
mem_incore = (gf_occ.nphys * gf_occ.naux**2 * gf_vir.naux) * 8 / 1e6
mem_now = lib.current_memory()[0]
if (mem_incore + mem_now < agf2.max_memory) or agf2.incore_complete:
qeri = _make_qmo_eris_incore(agf2, eri, (ci, ci, ca))
else:
qeri = _make_qmo_eris_outcore(agf2, eri, (ci, ci, ca))
if isinstance(qeri, np.ndarray):
vv, vev = _agf2.build_mats_ragf2_incore(qeri, ei, ea, **facs)
else:
vv, vev = _agf2.build_mats_ragf2_outcore(qeri, 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 = 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
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 = 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
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,
for a single spin.
Args:
eri : _ChemistsERIs
Electronic repulsion integrals
gf_occ : tuple of GreensFunction
Occupied Green's function for each spin
gf_vir : tuple of GreensFunction
Virtual Green's function for each spin
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[0]) is aux.GreensFunction
assert type(gf_occ[1]) is aux.GreensFunction
assert type(gf_vir[0]) is aux.GreensFunction
assert type(gf_vir[1]) is aux.GreensFunction
nmo = eri.nmo
noa, nob = gf_occ[0].naux, gf_occ[1].naux
nva, nvb = gf_vir[0].naux, gf_vir[1].naux
tol = agf2.weight_tol
facs = dict(os_factor=os_factor, ss_factor=ss_factor)
ci_a, ei_a = gf_occ[0].coupling, gf_occ[0].energy
ci_b, ei_b = gf_occ[1].coupling, gf_occ[1].energy
ca_a, ea_a = gf_vir[0].coupling, gf_vir[0].energy
ca_b, ea_b = gf_vir[1].coupling, gf_vir[1].energy
mem_incore = (nmo[0] * noa * (noa * nva + nob * nvb)) * 8 / 1e6
mem_now = lib.current_memory()[0]
if (mem_incore + mem_now < agf2.max_memory) or agf2.incore_complete:
qeri = _make_qmo_eris_incore(agf2,
eri, (ci_a, ci_a, ca_a),
(ci_b, ci_b, ca_b),
spin=0)
else:
qeri = _make_qmo_eris_outcore(agf2,
eri, (ci_a, ci_a, ca_a),
(ci_b, ci_b, ca_b),
spin=0)
if isinstance(qeri[0], np.ndarray):
vv, vev = _agf2.build_mats_uagf2_incore(qeri, (ei_a, ei_b),
(ea_a, ea_b), **facs)
else:
vv, vev = _agf2.build_mats_uagf2_outcore(qeri, (ei_a, ei_b),
(ea_a, ea_b), **facs)
e, c = _agf2.cholesky_build(vv, vev)
se_a = aux.SelfEnergy(e, c, chempot=gf_occ[0].chempot)
se_a.remove_uncoupled(tol=tol)
if not (agf2.frozen is None or agf2.frozen == 0):
mask = get_frozen_mask(agf2)
coupling = np.zeros((nmo[0], se_a.naux))
coupling[mask[0]] = se_a.coupling
se_a = aux.SelfEnergy(se_a.energy, coupling, chempot=se_a.chempot)
cput0 = log.timer('se part (alpha)', *cput0)
mem_incore = (nmo[1] * nob * (nob * nvb + noa * nva)) * 8 / 1e6
mem_now = lib.current_memory()[0]
if (mem_incore + mem_now < agf2.max_memory) or agf2.incore_complete:
qeri = _make_qmo_eris_incore(agf2,
eri, (ci_a, ci_a, ca_a),
(ci_b, ci_b, ca_b),
spin=1)
else:
qeri = _make_qmo_eris_outcore(agf2,
eri, (ci_a, ci_a, ca_a),
(ci_b, ci_b, ca_b),
spin=1)
if isinstance(qeri[0], np.ndarray):
vv, vev = _agf2.build_mats_uagf2_incore(qeri, (ei_b, ei_a),
(ea_b, ea_a), **facs)
else:
vv, vev = _agf2.build_mats_uagf2_outcore(qeri, (ei_b, ei_a),
(ea_b, ea_a), **facs)
e, c = _agf2.cholesky_build(vv, vev)
se_b = aux.SelfEnergy(e, c, chempot=gf_occ[1].chempot)
se_b.remove_uncoupled(tol=tol)
if not (agf2.frozen is None or agf2.frozen == 0):
mask = get_frozen_mask(agf2)
coupling = np.zeros((nmo[1], se_b.naux))
coupling[mask[1]] = se_b.coupling
se_b = aux.SelfEnergy(se_b.energy, coupling, chempot=se_b.chempot)
cput0 = log.timer('se part (beta)', *cput0)
return (se_a, se_b)
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[0]) is aux.GreensFunction
assert type(gf_occ[1]) is aux.GreensFunction
assert type(gf_vir[0]) is aux.GreensFunction
assert type(gf_vir[1]) is aux.GreensFunction
nmoa, nmob = eri.nmo
nocca, nvira = gf_occ[0].naux, gf_vir[0].naux
noccb, nvirb = gf_occ[1].naux, gf_vir[1].naux
naux = agf2.with_df.get_naoaux()
tol = agf2.weight_tol
facs = dict(os_factor=os_factor, ss_factor=ss_factor)
ci_a, ei_a = gf_occ[0].coupling, gf_occ[0].energy
ci_b, ei_b = gf_occ[1].coupling, gf_occ[1].energy
ca_a, ea_a = gf_vir[0].coupling, gf_vir[0].energy
ca_b, ea_b = gf_vir[1].coupling, gf_vir[1].energy
qeri = _make_qmo_eris_incore(agf2, eri, (ci_a, ci_a, ca_a),
(ci_b, ci_b, ca_b))
(qxi_a, qja_a), (qxi_b, qja_b) = qeri
qxi = (qxi_a, qxi_b)
qja = (qja_a, qja_b)
himem_required = naux * (nvira + nmoa) + (
nocca * nvira + noccb * nvirb) * (1 + 2 * nmoa) + (2 * nmoa**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)
build_mats_dfuagf2 = _agf2.build_mats_dfuagf2_lowmem
else:
build_mats_dfuagf2 = _agf2.build_mats_dfuagf2_incore
vv, vev = build_mats_dfuagf2(qxi, qja, (ei_a, ei_b), (ea_a, ea_b), **facs)
e, c = _agf2.cholesky_build(vv, vev)
se_a = aux.SelfEnergy(e, c, chempot=gf_occ[0].chempot)
se_a.remove_uncoupled(tol=tol)
if not (agf2.frozen is None or agf2.frozen == 0):
mask = uagf2.get_frozen_mask(agf2)
coupling = np.zeros((nmoa, se_a.naux))
coupling[mask[0]] = se_a.coupling
se_a = aux.SelfEnergy(se_a.energy, coupling, chempot=se_a.chempot)
cput0 = log.timer('se part (alpha)', *cput0)
himem_required = naux * (nvirb + nmob) + (
noccb * nvirb + nocca * nvira) * (1 + 2 * nmob) + (2 * nmob**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)
build_mats_dfuagf2 = _agf2.build_mats_dfuagf2_lowmem
else:
build_mats_dfuagf2 = _agf2.build_mats_dfuagf2_incore
rv = np.s_[::-1]
vv, vev = build_mats_dfuagf2(qxi[rv], qja[rv], (ei_b, ei_a), (ea_b, ea_a),
**facs)
e, c = _agf2.cholesky_build(vv, vev)
se_b = aux.SelfEnergy(e, c, chempot=gf_occ[1].chempot)
se_b.remove_uncoupled(tol=tol)
if not (agf2.frozen is None or agf2.frozen == 0):
mask = uagf2.get_frozen_mask(agf2)
coupling = np.zeros((nmoa, se_b.naux))
coupling[mask[1]] = se_b.coupling
se_b = aux.SelfEnergy(se_b.energy, coupling, chempot=se_b.chempot)
cput0 = log.timer('se part (beta)', *cput0)
return (se_a, se_b)
def _build_se_part_spin(spin=0):
''' Perform the build for a single spin
spin = 0: alpha
spin = 1: beta
'''
if spin == 0:
ab = slice(None)
else:
ab = slice(None, None, -1)
nmoa, nmob = agf2.nmo[ab]
gfo_a, gfo_b = gf_occ[ab]
gfv_a, gfv_b = gf_vir[ab]
noa, nob = gfo_a.naux, gfo_b.naux
nva, nvb = gfv_a.naux, gfv_b.naux
naux = nva*noa*(noa-1)//2 + nvb*noa*nob
if not (agf2.frozen is None or agf2.frozen == 0):
mask = uagf2.get_frozen_mask(agf2)
nmoa -= np.sum(~mask[ab][0])
nmob -= np.sum(~mask[ab][1])
e = np.zeros((naux))
v = np.zeros((nmoa, naux))
falph = np.sqrt(ss_factor)
fbeta = np.sqrt(os_factor)
eja_a = lib.direct_sum('j,a->ja', gfo_a.energy, -gfv_a.energy)
eja_b = lib.direct_sum('j,a->ja', gfo_b.energy, -gfv_b.energy)
ca = (gf_occ[0].coupling, gf_occ[0].coupling, gf_vir[0].coupling)
cb = (gf_occ[1].coupling, gf_occ[1].coupling, gf_vir[1].coupling)
qeri = _make_qmo_eris_incore(agf2, eri, ca, cb, spin=spin)
qeri_aa, qeri_ab = qeri
p1 = 0
for i in range(noa):
xija_aa = qeri_aa[:,i,:i].reshape(nmoa, -1)
xjia_aa = qeri_aa[:,:i,i].reshape(nmoa, -1)
xija_ab = qeri_ab[:,i].reshape(nmoa, -1)
eija_aa = gfo_a.energy[i] + eja_a[:i]
eija_ab = gfo_a.energy[i] + eja_b
p0, p1 = p1, p1 + i*nva
e[p0:p1] = eija_aa.ravel()
v[:,p0:p1] = falph * (xija_aa - xjia_aa)
p0, p1 = p1, p1 + nob*nvb
e[p0:p1] = eija_ab.ravel()
v[:,p0:p1] = fbeta * xija_ab
se = aux.SelfEnergy(e, v, chempot=gfo_a.chempot)
se.remove_uncoupled(tol=tol)
if not (agf2.frozen is None or agf2.frozen == 0):
coupling = np.zeros((agf2.nmo[ab][0], se.naux))
coupling[mask[ab][0]] = se.coupling
se = aux.SelfEnergy(se.energy, coupling, chempot=gfo_a.chempot)
return se
