def build_se(self):
if self.rpa is None:
self.solve_casida()
e_rpa, v_rpa, xpy = self.rpa
naux_gf = self.gf.naux
chempot = self.chempot
c = self.gf.v[:self.nphys]
co = c[:, self.gf.e < chempot]
cv = c[:, self.gf.e >= chempot]
xyia = util.mo2qo(self.eri, c, co, cv).reshape(self.nphys, naux_gf, -1)
omega = util.einsum('xyk,ks->xys', xyia, xpy)
e_gf = self.gf.e
e_rpa_s = np.outer(np.sign(e_gf - chempot), e_rpa)
e = util.dirsum('i,ij->ij', e_gf, e_rpa_s).flatten()
v = omega.reshape((self.nphys, -1))
self.se = aux.Aux(e, v, chempot=self.chempot)
log.write('naux (se,build) = %d\n' % self.se.naux, self.verbose)
return self.se
def run(self):
maxiter = self.options['maxiter']
etol = self.options['etol']
for self.iteration in range(1, maxiter + 1):
log.iteration(self.iteration, self.verbose)
self.fock_loop()
self.build()
self.energy()
if self.iteration > 1:
e_dif = abs(self._energies['tot'][-2] -
self._energies['tot'][-1])
if e_dif < etol and self.converged:
break
self.converged = e_dif < etol
if self.converged:
log.write(
'\nAuxiliary GF2 converged after %d iterations.\n' %
self.iteration, self.verbose)
else:
log.write('\nAuxiliary GF2 failed to converge.\n', self.verbose)
self._timings['total'] = self._timings.get('total',
0.0) + self._timer.total()
log.title('Timings', self.verbose)
log.timings(self._timings, self.verbose)
return self
def setup(self):
self.h1e = self.hf.h1e_mo
self.eri = self.hf.eri_mo
if self.options['dm0'] is None:
self.rdm1 = self.hf.rdm1_mo
else:
self.rdm1 = np.array(self.options['dm0'], dtype=types.float64)
self.converged = False
self.iteration = 0
chempot = self.hf.chempot
self.gf = aux.Aux(self.hf.e, np.eye(self.hf.nao), chempot=chempot)
self.se = aux.Aux([], [
[],
] * self.hf.nao, chempot=chempot)
self._se_prev = None
self.rpa = None
self.e_qp = self.hf.e.copy()
self._timings = {}
self._energies = {}
log.title('Options', self.verbose)
log.options(self.options, self.verbose)
log.title('Input', self.verbose)
log.molecule(self.hf.mol, self.verbose)
log.write('Basis = %s\n' % self.hf.mol.basis, self.verbose)
log.write('E(nuc) = %.12f\n' % self.hf.e_nuc, self.verbose)
log.write('E(hf) = %.12f\n' % self.hf.e_tot, self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
log.write('nmom = (%s, %s)\n' % self.nmom, self.verbose)
def merge(self):
etol = self.options['etol']
wtol = self.options['wtol']
use_merge = self.options['use_merge']
method = self.options['bath_type']
beta = self.options['bath_beta']
qr = self.options['qr']
nmom_gf, nmom_se = self.nmom
if nmom_gf is None and nmom_se is None:
return
fock = self.get_fock_act()
self.se = self.se.compress(fock,
self.nmom,
method=method,
beta=beta,
qr=qr)
if self.options['use_merge']:
self.se = self.se.merge(etol=etol, wtol=wtol)
log.write('naux (merge) = %d\n' % self.naux, self.verbose)
def build(self):
se = []
for a, b in [(0, 1), (1, 0)]:
if a == 0:
occa, occb, vira, virb = self._get_slices()
else:
occb, occa, virb, vira = self._get_slices()
eri_aa_ooov = self.eri[a, a][occa, occa, occa, vira]
eri_ab_ooov = self.eri[a, b][occa, occa, occb, virb]
eo_a = self.hf.e[a][occa]
eo_b = self.hf.e[b][occb]
ev_a = self.hf.e[a][vira]
ev_b = self.hf.e[b][virb]
eo = (eo_a, eo_b)
ev = (ev_a, ev_b)
xija = (eri_aa_ooov, eri_ab_ooov)
e, v = aux.build_ump2_part(eo, ev, xija, **self.options['_build'])
se.append(aux.Aux(e, v))
self.se = tuple(se)
log.write('naux (build,alpha) = %d\n' % (self.naux[0]), self.verbose)
log.write('naux (build,beta) = %d\n' % (self.naux[1]), self.verbose)
def merge(self):
etol = self.options['etol']
wtol = self.options['wtol']
use_merge = self.options['use_merge']
method=self.options['bath_type']
beta=self.options['bath_beta']
qr=self.options['qr']
nmom_gf, nmom_se = self.nmom
if nmom_gf is None and nmom_se is None:
return
fock = self.get_fock_act()
sea = self.se[0].compress(fock[0], self.nmom, method=method, beta=beta, qr=qr)
seb = self.se[1].compress(fock[1], self.nmom, method=method, beta=beta, qr=qr)
if use_merge:
sea = sea.merge(etol=etol, wtol=wtol)
seb = seb.merge(etol=etol, wtol=wtol)
self.se = (sea, seb)
log.write('naux (merge,alpha) = %d\n' % self.naux[0], self.verbose)
log.write('naux (merge,beta) = %d\n' % self.naux[1], self.verbose)
def energy_1body(self):
e1b = self.hf.energy_1body(self.h1e, self.rdm1, self.get_fock())
e1b += self.hf.mol.e_nuc
log.write('E(1b) = %.12f\n' % e1b, self.verbose)
return e1b
def energy_2body(self):
self.solve_dyson()
e2b = aux.energy.energy_2body_aux(self.gf, self.se)
log.write('E(2b) = %.12f\n' % e2b, self.verbose)
return e2b
def build(self):
eri = self.eri
chempot = self.chempot
self.se = aux.build_rmp2(self.hf.e,
self.eri,
chempot=chempot,
**self.options['_build'])
log.write('naux (build) = %d\n' % self.naux, self.verbose)
def merge(self):
nmom_gf, nmom_se = self.nmom
if nmom_gf is None and nmom_se is None:
return
self.se = self.se.compress(self.get_fock(), self.nmom)
log.write('naux (se,merge) = %d\n' % self.se.naux, self.verbose)
def merge(self):
nmom_gf, nmom_se = self.nmom
if nmom_gf is None and nmom_se is None:
return
self.se = self.se.compress(self.get_fock(), self.nmom,
**self.options['_merge'])
log.write('naux (merge) = %d\n' % self.naux, self.verbose)
def energy_mp2(self):
emp2_a = aux.energy.energy_mp2_aux(self.hf.e[0], self.se[0])
emp2_b = aux.energy.energy_mp2_aux(self.hf.e[1], self.se[1])
emp2 = emp2_a + emp2_b
emp2 /= 2
log.write('E(mp2) = %.12f\n' % emp2, self.verbose)
return emp2
def energy_mp2(self):
c, v = self.options['frozen']
arg = slice(c, -v if v else None)
e_mo = self.hf.e[arg]
emp2 = aux.energy.energy_mp2_aux(e_mo, self.se)
log.write('E(mp2) = %.12f\n' % emp2, self.verbose)
return emp2
def merge(self):
occ, vir = self._get_slices()
nmom_gf, nmom_se = self.nmom
if nmom_gf is None and nmom_se is None:
return
fock = self.get_fock()[occ, occ]
self.se = self.se.compress(fock, self.nmom, **self.options['_merge'])
log.write('naux (merge) = %d\n' % self.naux, self.verbose)
def build(self):
occ, vir = self._get_slices()
eri_ooov = self.eri[occ, occ, occ, vir]
eo = self.hf.e[occ]
ev = self.hf.e[vir]
e, v = aux.build_rmp2_part(eo, ev, eri_ooov, **self.options['_build'])
self.se = aux.Aux(e, v) #, chempot=self.hf.chempot)
log.write('naux (build) = %d\n' % self.naux, self.verbose)
def energy_mp2(self):
c, v = self.options['frozen']
arg = slice(c, -v if v else None)
e_mo_a = self.hf.e[0][arg]
e_mo_b = self.hf.e[1][arg]
emp2a = aux.energy.energy_mp2_aux(e_mo_a, self.se[0])
emp2b = aux.energy.energy_mp2_aux(e_mo_b, self.se[1])
emp2 = emp2a + emp2b
emp2 /= 2
log.write('E(mp2) = %.12f\n' % emp2, self.verbose)
return emp2
def merge(self):
nmom_gf, nmom_se = self.nmom
if nmom_gf is None and nmom_se is None:
return
fock = self.get_fock()
sea = self.se[0].compress(fock[0], self.nmom, **self.options['_merge'])
seb = self.se[1].compress(fock[1], self.nmom, **self.options['_merge'])
self.se = (sea, seb)
log.write('naux (merge,alpha) = %d\n' % self.naux[0], self.verbose)
log.write('naux (merge,beta) = %d\n' % self.naux[1], self.verbose)
def run(self):
self.get_1p_or_1h()
self.build()
self.merge()
self.diagonalise()
log.write('E(mp2) = %.12f\n' % self.e_mp2, self.verbose)
e_excite = self.ip[0] if self.method == 'ip' else self.ea[0]
log.write('E(%s) = %.12f\n' % (self.method, e_excite), self.verbose)
self._timings['total'] = self._timings.get('total',
0.0) + self._timer.total()
log.title('Timings', self.verbose)
log.timings(self._timings, self.verbose)
return self
def build(self):
eri = self.eri
cpt_a, cpt_b = self.chempot
s = slice(None, None, -1)
sea = aux.build_ump2(self.hf.e,
self.eri[0],
chempot=cpt_a,
**self.options['_build'])
seb = aux.build_ump2(self.hf.e[s],
self.eri[1][s],
chempot=cpt_b,
**self.options['_build'])
self.se = (sea, seb)
log.write('naux (build,alpha) = %d\n' % self.naux[0], self.verbose)
log.write('naux (build,beta) = %d\n' % self.naux[1], self.verbose)
def build_gf(self):
e, c = self.se.eig(self.get_fock())
self.gf = aux.Aux(e, c, chempot=self.chempot)
c_occ = c[:self.nphys, e < self.chempot]
self.rdm1 = np.dot(c_occ, c_occ.T) * 2
log.write(
'HOQMO = %.6f\n' % util.amax(self.gf.e[self.gf.e < self.chempot]),
self.verbose)
log.write(
'LUQMO = %.6f\n' % util.amin(self.gf.e[self.gf.e >= self.chempot]),
self.verbose)
log.array(self.rdm1, 'Density matrix (physical)', self.verbose)
return self.gf
def merge(self):
nmom_gf, nmom_se = self.nmom
se = list(self.se)
for a, b in [(0, 1), (1, 0)]:
if a == 0:
occa, occb, vira, virb = self._get_slices()
else:
occb, occa, virb, vira = self._get_slices()
fock = self.get_fock()[a][occa, occa]
se[a] = self.se[a].compress(fock, self.nmom,
**self.options['_merge'])
self.se = tuple(se)
log.write('naux (merge,alpha) = %d\n' % self.naux[0], self.verbose)
log.write('naux (merge,beta) = %d\n' % self.naux[1], self.verbose)
def setup(self):
super().setup()
log.title('Options', self.verbose)
log.options(self.options, self.verbose)
log.title('Input', self.verbose)
log.molecule(self.hf.mol, self.verbose)
log.write('Basis = %s\n' % self.hf.mol.basis, self.verbose)
log.write('E(nuc) = %.12f\n' % self.hf.e_nuc, self.verbose)
log.write('E(hf) = %.12f\n' % self.hf.e_tot, self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
def build(self):
build_opts = self.options['_build']
etol = self.options['etol']
wtol = self.options['wtol']
use_merge = self.options['use_merge']
self._se_prev = self.se.copy()
eri = self.get_eri_act()
fock = self.get_fock_act()
if self.hf.with_df:
self.se = aux.build_dfmp2_iter(self.se, fock, eri, **build_opts)
else:
self.se = aux.build_mp2_iter(self.se, fock, eri, **build_opts)
if use_merge:
self.se = self.se.merge(etol=etol, wtol=wtol)
log.write('naux (build) = %d\n' % self.naux, self.verbose)
def setup(self):
super().setup()
self.gf = self.se.new(self.hf.e, np.eye(self.hf.nao))
if self.eri.ndim == 3:
self.eri = lib.pack_tril(self.eri)
log.title('Options', self.verbose)
log.options(self.options, self.verbose)
log.title('Input', self.verbose)
log.molecule(self.hf.mol, self.verbose)
log.write('Basis = %s\n' % self.hf.mol.basis, self.verbose)
log.write('E(nuc) = %.12f\n' % self.hf.e_nuc, self.verbose)
log.write('E(hf) = %.12f\n' % self.hf.e_tot, self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
log.write('nmom = (%s, %s)\n' % self.nmom, self.verbose)
self.run_mp2()
def setup(self):
super().setup()
self.gf = (self.se[0].new(self.hf.e[0], np.eye(self.hf.nao)),
self.se[1].new(self.hf.e[1], np.eye(self.hf.nao)))
if self.eri.ndim == 4:
self.eri = np.stack([lib.pack_tril(x) for x in self.eri], axis=0)
log.title('Options', self.verbose)
log.options(self.options, self.verbose)
log.title('Input', self.verbose)
log.molecule(self.hf.mol, self.verbose)
log.write('Basis = %s\n' % self.hf.mol.basis, self.verbose)
log.write('E(nuc) = %.12f\n' % self.hf.e_nuc, self.verbose)
log.write('E(hf) = %.12f\n' % self.hf.e_tot, self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
log.write('nmom = (%s, %s)\n' % self.nmom, self.verbose)
self.run_mp2()
def run(self):
maxiter = self.options['maxiter']
etol = self.options['etol']
checkpoint = self.options['checkpoint']
for self.iteration in range(1, maxiter + 1):
log.iteration(self.iteration, self.verbose)
self.fock_loop()
self.build()
self.energy()
if self.iteration > 1:
e_dif = abs(self._energies['tot'][-2] -
self._energies['tot'][-1])
if e_dif < etol and self.converged:
break
self.converged = e_dif < etol
if checkpoint and mpi.rank == 0:
np.savetxt('rdm1_alph_chk.dat', self.rdm1[0])
np.savetxt('rdm1_beta_chk.dat', self.rdm1[1])
self.se[0].save('se_alph_chk.pickle')
self.se[1].save('se_beta_chk.pickle')
if self.converged:
log.write(
'\nAuxiliary GF2 converged after %d iterations.\n' %
self.iteration, self.verbose)
else:
log.write('\nAuxiliary GF2 failed to converge.\n', self.verbose)
self._timings['total'] = self._timings.get('total',
0.0) + self._timer.total()
log.title('Timings', self.verbose)
log.timings(self._timings, self.verbose)
return self
def run(self):
for self.iteration in range(1, self.options['maxiter'] + 1):
log.iteration(self.iteration, self.verbose)
self.build_gf()
if self.iteration == 1 or self.options['update_w']:
self.solve_casida()
self.build_se()
self.merge()
self.energy()
if self.options['update_eig']:
self.iterate_qp()
if self.iteration > 1:
e_dif = abs(self._energies['tot'][-2] - \
self._energies['tot'][-1])
if e_dif < self.options['etol'] and self.converged:
break
self.converged = e_dif < self.options['etol']
if self.converged:
log.write(
'\nAuxiliary GW converged after %d iterations.\n' %
self.iteration, self.verbose)
else:
log.write('\nAuxiliary GW failed to converge.\n', self.verbose)
self._timings['total'] = self._timings.get('total', 0.0) \
+ self._timer.total()
log.title('Timings', self.verbose)
log.timings(self._timings, self.verbose)
return self
def build(self):
build_opts = self.options['_build']
etol = self.options['etol']
wtol = self.options['wtol']
use_merge = self.options['use_merge']
self._se_prev = (self.se[0].copy(), self.se[1].copy())
eri = self.get_eri_act()
fock = self.get_fock_act()
if self.hf.with_df:
sea, seb = aux.build_dfmp2_iter(self.se, fock, eri, **build_opts)
else:
sea, seb = aux.build_mp2_iter(self.se, fock, eri, **build_opts)
if use_merge:
sea = sea.merge(etol=etol, wtol=wtol)
seb = seb.merge(etol=etol, wtol=wtol)
self.se = (sea, seb)
log.write('naux (build,alpha) = %d\n' % (self.naux[0]), self.verbose)
log.write('naux (build,beta) = %d\n' % (self.naux[1]), self.verbose)
def fock_loop(self):
fock_opts = self.options['_fock_loop']
fock_opts['fock_func'] = self.get_fock
se, rdm1, converged = fock_loop_rhf(self.se, self.hf, self.rdm1,
**fock_opts)
self.solve_dyson()
if converged:
log.write('Fock loop converged.\n', self.verbose)
log.write('Chemical potential = %.6f\n' % self.chempot,
self.verbose)
else:
log.write('Fock loop did not converge.\n', self.verbose)
log.write('Chemical potential = %.6f\n' % self.chempot,
self.verbose)
def fock_loop(self):
se, rdm1, converged = fock_loop_rhf(self.se, self.h1e, self.rdm1,
self.eri, self.nelec,
**self.options['_fock_loop'])
if converged:
log.write('Fock loop converged.\n', self.verbose)
log.write('Chemical potential = %.6f\n' % self.chempot,
self.verbose)
else:
log.write('Fock loop did not converge.\n', self.verbose)
log.write('Chemical potential = %.6f\n' % self.chempot,
self.verbose)
self.se = se
self.gf.chempot = se.chempot
self.build_gf()
return converged
