def init_gf(self, frozen=False):
''' Builds the Hartree-Fock Green's function.
Returns:
tuple of :class:`GreensFunction`, tuple of :class:`SelfEnergy`
'''
nmoa, nmob = self.nmo
nocca, noccb = self.nocc
energy = self.mo_energy
coupling = (np.eye(nmoa), np.eye(nmob))
focka = np.diag(energy[0])
fockb = np.diag(energy[1])
cpt_a = binsearch_chempot(focka, nmoa, nocca, occupancy=1)[0]
cpt_b = binsearch_chempot(fockb, nmob, noccb, occupancy=1)[1]
if frozen:
mask = get_frozen_mask(self)
energy = (energy[0][mask[0]], energy[1][mask[1]])
coupling = (coupling[0][:, mask[0]], coupling[1][:, mask[1]])
gf_a = aux.GreensFunction(energy[0], coupling[0], chempot=cpt_a)
gf_b = aux.GreensFunction(energy[1], coupling[1], chempot=cpt_b)
gf = (gf_a, gf_b)
return gf
def init_gf(self, frozen=False):
''' Builds the Hartree-Fock Green's function.
Returns:
:class:`GreensFunction`, :class:`SelfEnergy`
'''
energy = self.mo_energy
coupling = np.eye(self.nmo)
chempot = binsearch_chempot(np.diag(energy), self.nmo, self.nocc*2)[0]
if frozen:
mask = get_frozen_mask(self)
energy = energy[mask]
coupling = coupling[:,mask]
gf = aux.GreensFunction(energy, coupling, chempot=chempot)
return gf
def fock_loop(agf2, eri, gf, se):
''' Self-consistent loop for the density matrix via the HF self-
consistent field.
Args:
eri : _ChemistERIs
Electronic repulsion integrals
gf : GreensFunction
Auxiliaries of the Green's function
se : SelfEnergy
Auxiliaries of the self-energy
Returns:
:class:`SelfEnergy`, :class:`GreensFunction` and a boolean
indicating wheter convergence was successful.
'''
assert type(gf) is aux.GreensFunction
assert type(se) is aux.SelfEnergy
cput0 = cput1 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(agf2.stdout, agf2.verbose)
diis = lib.diis.DIIS(agf2)
diis.space = agf2.fock_diis_space
diis.min_space = agf2.fock_diis_min_space
fock = agf2.get_fock(eri, gf)
nelec = eri.nocc * 2
nmo = eri.nmo
naux = se.naux
nqmo = nmo + naux
buf = np.zeros((nqmo, nqmo))
converged = False
opts = dict(tol=agf2.conv_tol_nelec, maxiter=agf2.max_cycle_inner)
rdm1_prev = 0
for niter1 in range(1, agf2.max_cycle_outer + 1):
se, opt = minimize_chempot(se, fock, nelec, x0=se.chempot, **opts)
for niter2 in range(1, agf2.max_cycle_inner + 1):
w, v = se.eig(fock, chempot=0.0, out=buf)
se.chempot, nerr = binsearch_chempot((w, v), nmo, nelec)
w, v = se.eig(fock, out=buf)
gf = aux.GreensFunction(w, v[:nmo], chempot=se.chempot)
fock = agf2.get_fock(eri, gf)
rdm1 = agf2.make_rdm1(gf)
fock = diis.update(fock, xerr=None)
if niter2 > 1:
derr = np.max(np.absolute(rdm1 - rdm1_prev))
if derr < agf2.conv_tol_rdm1:
break
rdm1_prev = rdm1.copy()
log.debug1('fock loop %d cycles = %d dN = %.3g |ddm| = %.3g',
niter1, niter2, nerr, derr)
cput1 = log.timer_debug1('fock loop %d' % niter1, *cput1)
if derr < agf2.conv_tol_rdm1 and abs(nerr) < agf2.conv_tol_nelec:
converged = True
break
log.info('fock converged = %s chempot = %.9g dN = %.3g |ddm| = %.3g',
converged, se.chempot, nerr, derr)
log.timer('fock loop', *cput0)
return gf, se, converged
def fock_loop(agf2, eri, gf, se):
''' Self-consistent loop for the density matrix via the HF self-
consistent field.
Args:
eri : _ChemistsERIs
Electronic repulsion integrals
gf : tuple of GreensFunction
Auxiliaries of the Green's function for each spin
se : tuple of SelfEnergy
Auxiliaries of the self-energy for each spin
Returns:
:class:`SelfEnergy`, :class:`GreensFunction` and a boolean
indicating whether convergence was successful.
'''
assert type(gf[0]) is aux.GreensFunction
assert type(gf[1]) is aux.GreensFunction
assert type(se[0]) is aux.SelfEnergy
assert type(se[1]) is aux.SelfEnergy
cput0 = cput1 = (logger.process_clock(), logger.perf_counter())
log = logger.Logger(agf2.stdout, agf2.verbose)
diis = lib.diis.DIIS(agf2)
diis.space = agf2.fock_diis_space
diis.min_space = agf2.fock_diis_min_space
focka, fockb = agf2.get_fock(eri, gf)
sea, seb = se
gfa, gfb = gf
nalph, nbeta = agf2.nocc
nmoa, nmob = eri.nmo
nauxa, nauxb = sea.naux, seb.naux
nqmoa, nqmob = nauxa + nmoa, nauxb + nmob
bufa, bufb = np.zeros((nqmoa, nqmoa)), np.zeros((nqmob, nqmob))
rdm1a_prev = 0
rdm1b_prev = 0
converged = False
opts = dict(tol=agf2.conv_tol_nelec, maxiter=agf2.max_cycle_inner)
for niter1 in range(1, agf2.max_cycle_outer + 1):
sea, opt = minimize_chempot(sea,
focka,
nalph,
x0=sea.chempot,
occupancy=1,
**opts)
seb, opt = minimize_chempot(seb,
fockb,
nbeta,
x0=seb.chempot,
occupancy=1,
**opts)
for niter2 in range(1, agf2.max_cycle_inner + 1):
wa, va = sea.eig(focka, chempot=0.0, out=bufa)
wb, vb = seb.eig(fockb, chempot=0.0, out=bufb)
sea.chempot, nerra = \
binsearch_chempot((wa, va), nmoa, nalph, occupancy=1)
seb.chempot, nerrb = \
binsearch_chempot((wb, vb), nmob, nbeta, occupancy=1)
nerr = max(nerra, nerrb)
wa, va = sea.eig(focka, out=bufa)
wb, vb = seb.eig(fockb, out=bufb)
gfa = aux.GreensFunction(wa, va[:nmoa], chempot=sea.chempot)
gfb = aux.GreensFunction(wb, vb[:nmob], chempot=seb.chempot)
gf = (gfa, gfb)
focka, fockb = agf2.get_fock(eri, gf)
rdm1a, rdm1b = agf2.make_rdm1(gf)
focka, fockb = diis.update(np.array((focka, fockb)), xerr=None)
if niter2 > 1:
derra = np.max(np.absolute(rdm1a - rdm1a_prev))
derrb = np.max(np.absolute(rdm1b - rdm1b_prev))
derr = max(derra, derrb)
if derr < agf2.conv_tol_rdm1:
break
rdm1a_prev = rdm1a.copy()
rdm1b_prev = rdm1b.copy()
log.debug1('fock loop %d cycles = %d dN = %.3g |ddm| = %.3g',
niter1, niter2, nerr, derr)
cput1 = log.timer_debug1('fock loop %d' % niter1, *cput1)
if derr < agf2.conv_tol_rdm1 and abs(nerr) < agf2.conv_tol_nelec:
converged = True
break
se = (sea, seb)
log.info('fock converged = %s' % converged)
log.info(' alpha: chempot = %.9g dN = %.3g |ddm| = %.3g', sea.chempot,
nerra, derra)
log.info(' beta: chempot = %.9g dN = %.3g |ddm| = %.3g', seb.chempot,
nerrb, derrb)
log.timer('fock loop', *cput0)
return gf, se, converged