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 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 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 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_timings(self):
sys.stdout = stdout = StringIO()
log.timings({'setup': 0.0})
sys.stdout = sys.__stdout__