def __init__(
self,
workdir,
pseudo,
ecut_list_or_slice,
atols_mev,
runmode="sequential",
spin_mode="polarized",
acell=(8, 9, 10),
smearing="fermi_dirac:0.1 eV",
max_niter=50,
):
"""
Args:
workdir:
Working directory.
pseudo:
string or Pseudo instance
ecut_list_or_slice:
List of cutoff energies or slice object (mainly used for infinite iterations).
atols_mev:
List of absolute tolerances in meV (3 entries corresponding to accuracy ["low", "normal", "high"]
spin_mode:
Defined how the electronic spin will be treated.
acell:
Lengths of the periodic box in Bohr.
smearing:
Smearing instance or string in the form "mode:tsmear". Default: FemiDirac with T=0.1 eV
"""
self.pseudo = Pseudo.aspseudo(pseudo)
self.atols_mev = atols_mev
self.spin_mode = spin_mode
self.smearing = Smearing.assmearing(smearing)
self.acell = acell
if isinstance(ecut_list_or_slice, slice):
self.ecut_iterator = iterator_from_slice(ecut_list_or_slice)
else:
self.ecut_iterator = iter(ecut_list_or_slice)
# Construct a generator that returns strategy objects.
def strategy_generator():
for ecut in self.ecut_iterator:
yield self.strategy_with_ecut(ecut)
super(PseudoIterativeConvergence, self).__init__(workdir,
runmode,
strategy_generator(),
max_niter=max_niter)
if not self.isnc:
raise NotImplementedError(
"PAW convergence tests are not supported yet")
def __getitem__(self, Z):
"""
Retrieve pseudos for the atomic number z.
Accepts both int and slice objects.
"""
if isinstance(Z, slice):
assert Z.stop is not None
pseudos = []
for znum in iterator_from_slice(Z):
pseudos.extend(self._pseudos_with_z[znum])
return pseudos
else:
return self._pseudos_with_z[Z]
def __getitem__(self, Z):
"""
Retrieve pseudos for the atomic number z.
Accepts both int and slice objects.
"""
if isinstance(Z, slice):
assert Z.stop is not None
pseudos = []
for znum in iterator_from_slice(Z):
pseudos.extend(self._pseudos_with_z[znum])
return pseudos
else:
return self._pseudos_with_z[Z]
def __init__(self, workdir, manager, pseudo, ecut_list_or_slice, atols_mev,
toldfe=1.e-8, spin_mode="polarized",
acell=(8, 9, 10), smearing="fermi_dirac:0.1 eV", max_niter=50,):
"""
Args:
workdir:
Working directory.
pseudo:
string or Pseudo instance
ecut_list_or_slice:
List of cutoff energies or slice object (mainly used for infinite iterations).
atols_mev:
List of absolute tolerances in meV (3 entries corresponding to accuracy ["low", "normal", "high"]
manager:
`TaskManager` object.
spin_mode:
Defined how the electronic spin will be treated.
acell:
Lengths of the periodic box in Bohr.
smearing:
Smearing instance or string in the form "mode:tsmear". Default: FemiDirac with T=0.1 eV
"""
self.pseudo = Pseudo.aspseudo(pseudo)
self.atols_mev = atols_mev
self.toldfe = toldfe
self.spin_mode = spin_mode
self.smearing = Smearing.assmearing(smearing)
self.acell = acell
if isinstance(ecut_list_or_slice, slice):
self.ecut_iterator = iterator_from_slice(ecut_list_or_slice)
else:
self.ecut_iterator = iter(ecut_list_or_slice)
# Construct a generator that returns strategy objects.
def strategy_generator():
for ecut in self.ecut_iterator:
yield self.strategy_with_ecut(ecut)
super(PseudoIterativeConvergence, self).__init__(strategy_generator(),
max_niter=max_niter, workdir=workdir, manager=manager, )
if not self.isnc:
raise NotImplementedError("PAW convergence tests are not supported yet")
