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 = (time.clock(), time.time())
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))
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