def __init__(self, filename=None, **kwargs):
"""ASE-calculator interface.
The following parameters can be used: nbands, xc, kpts,
spinpol, gpts, h, charge, usesymm, width, mixer,
hund, lmax, fixdensity, convergence, txt, parallel,
communicator, dtype, softgauss and stencils.
If you don't specify any parameters, you will get:
Defaults: neutrally charged, LDA, gamma-point calculation, a
reasonable grid-spacing, zero Kelvin electronic temperature,
and the number of bands will be equal to the number of atomic
orbitals present in the setups. Only occupied bands are used
in the convergence decision. The calculation will be
spin-polarized if and only if one or more of the atoms have
non-zero magnetic moments. Text output will be written to
standard output.
For a non-gamma point calculation, the electronic temperature
will be 0.1 eV (energies are extrapolated to zero Kelvin) and
all symmetries will be used to reduce the number of
**k**-points."""
PAWTextOutput.__init__(self)
self.grid_descriptor_class = GridDescriptor
self.input_parameters = InputParameters()
self.timer = self.timer_class()
self.scf = None
self.forces = ForceCalculator(self.timer)
self.stress_vv = None
self.dipole_v = None
self.magmom_av = None
self.wfs = EmptyWaveFunctions()
self.occupations = None
self.density = None
self.hamiltonian = None
self.atoms = None
self.iter = 0
self.initialized = False
self.nbands_parallelization_adjustment = None # Somehow avoid this?
# Possibly read GPAW keyword arguments from file:
if filename is not None and filename.endswith('.gkw'):
from gpaw.utilities.kwargs import load
parameters = load(filename)
parameters.update(kwargs)
kwargs = parameters
filename = None # XXX
if filename is not None:
comm = kwargs.get('communicator', mpi.world)
reader = gpaw.io.open(filename, 'r', comm)
self.atoms = gpaw.io.read_atoms(reader)
par = self.input_parameters
par.read(reader)
self.set(**kwargs)
if filename is not None:
# Setups are not saved in the file if the setups were not loaded
# *from* files in the first place
if par.setups is None:
if par.idiotproof:
raise RuntimeError('Setups not specified in file. Use '
'idiotproof=False to proceed anyway.')
else:
par.setups = {None: 'paw'}
if par.basis is None:
if par.idiotproof:
raise RuntimeError('Basis not specified in file. Use '
'idiotproof=False to proceed anyway.')
else:
par.basis = {}
self.initialize()
self.read(reader)
self.print_cell_and_parameters()
self.observers = []
def __init__(self,
filename=None,
timer=None,
read_projections=True,
**kwargs):
"""ASE-calculator interface.
The following parameters can be used: nbands, xc, kpts,
spinpol, gpts, h, charge, symmetry, width, mixer,
hund, lmax, fixdensity, convergence, txt, parallel,
communicator, dtype, softgauss and stencils.
If you don't specify any parameters, you will get:
Defaults: neutrally charged, LDA, gamma-point calculation, a
reasonable grid-spacing, zero Kelvin electronic temperature,
and the number of bands will be equal to the number of atomic
orbitals present in the setups. Only occupied bands are used
in the convergence decision. The calculation will be
spin-polarized if and only if one or more of the atoms have
non-zero magnetic moments. Text output will be written to
standard output.
For a non-gamma point calculation, the electronic temperature
will be 0.1 eV (energies are extrapolated to zero Kelvin) and
all symmetries will be used to reduce the number of
**k**-points."""
PAWTextOutput.__init__(self)
self.grid_descriptor_class = GridDescriptor
self.input_parameters = InputParameters()
if timer is None:
self.timer = Timer()
else:
self.timer = timer
self.scf = None
self.forces = ForceCalculator(self.timer)
self.stress_vv = None
self.dipole_v = None
self.magmom_av = None
self.wfs = EmptyWaveFunctions()
self.occupations = None
self.density = None
self.hamiltonian = None
self.atoms = None
self.iter = 0
self.initialized = False
self.nbands_parallelization_adjustment = None # Somehow avoid this?
# Possibly read GPAW keyword arguments from file:
if filename is not None and filename.endswith('.gkw'):
from gpaw.utilities.kwargs import load
parameters = load(filename)
parameters.update(kwargs)
kwargs = parameters
filename = None # XXX
if filename is not None:
comm = kwargs.get('communicator', mpi.world)
reader = gpaw.io.open(filename, 'r', comm)
self.atoms = gpaw.io.read_atoms(reader)
par = self.input_parameters
par.read(reader)
# _changed_keywords contains those keywords that have been
# changed by set() since last time initialize() was called.
self._changed_keywords = set()
self.set(**kwargs)
# Here in the beginning, effectively every keyword has been changed.
self._changed_keywords.update(self.input_parameters)
if filename is not None:
# Setups are not saved in the file if the setups were not loaded
# *from* files in the first place
if par.setups is None:
if par.idiotproof:
raise RuntimeError('Setups not specified in file. Use '
'idiotproof=False to proceed anyway.')
else:
par.setups = {None: 'paw'}
if par.basis is None:
if par.idiotproof:
raise RuntimeError('Basis not specified in file. Use '
'idiotproof=False to proceed anyway.')
else:
par.basis = {}
self.initialize()
self.read(reader, read_projections)
if self.hamiltonian.xc.type == 'GLLB':
self.occupations.calculate(self.wfs)
self.print_cell_and_parameters()
self.observers = []