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()
fock = None
if self.nmom[0] is not None:
fock = self.get_fock(eri=eri, gf=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()
se_occ = self.build_se_part(eri, gf_occ, gf_vir, **facs)
se_occ = se_occ.compress(n=(None, self.nmom[1]))
se_vir = self.build_se_part(eri, gf_vir, gf_occ, **facs)
se_vir = se_vir.compress(n=(None, self.nmom[1]))
se = aux.combine(se_vir, se_occ)
se = se.compress(phys=fock, n=(self.nmom[0], None))
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=self.nmom)
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(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 : tuple of 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
tuple of :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[0].get_occupied(), gf[1].get_occupied())
gf_vir = (gf[0].get_virtual(), gf[1].get_virtual())
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_a = aux.combine(se_occ[0], se_vir[0])
se_b = aux.combine(se_occ[1], se_vir[1])
if se_prev is not None and self.damping != 0.0:
se_a_prev, se_b_prev = se_prev
se_a.coupling *= np.sqrt(1.0 - self.damping)
se_b.coupling *= np.sqrt(1.0 - self.damping)
se_a_prev.coupling *= np.sqrt(self.damping)
se_b_prev.coupling *= np.sqrt(self.damping)
se_a = aux.combine(se_a, se_a_prev)
se_b = aux.combine(se_b, se_b_prev)
se_a = se_a.compress(n=(None, 0))
se_b = se_b.compress(n=(None, 0))
return (se_a, se_b)
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 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