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 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 run(self):
self.build()
self.merge()
self.energy_mp2()
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):
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('<S^2> = %.6f\n' % self.hf.spin_square[0], self.verbose)
log.write('nao = %d\n' % self.hf.nao, self.verbose)
log.write('nfrozen = (%d, %d)\n' % self.options['frozen'],
self.verbose)
log.write('nmom = (%s, %s)\n' % self.nmom, 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 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 test_title(self):
sys.stdout = stdout = StringIO()
log.title('Test')
sys.stdout = sys.__stdout__