def default_options():
if hasattr(NPZReporter, '_default_options'): return NPZReporter._default_options.copy()
opt = est.Options()
opt.add_option(
key='interval',
value=1,
required=True,
allowed_types=[int],
doc='Interval between reporting events')
opt.add_option(
key='filename',
required=True,
allowed_types=[str],
doc='Filename (should end in .npz)')
opt.add_option(
key='state_energies',
value=False,
required=True,
allowed_types=[bool],
doc='Record state energies?',
)
NPZReporter._default_options = opt
return NPZReporter._default_options.copy()
def default_options():
if hasattr(AIMD, '_default_options'): return AIMD._default_options.copy()
opt = est.Options()
# > Print Control < #
opt.add_option(
key='print_level',
value=1,
allowed_types=[int],
doc='Level of detail to print (0 - nothing, 1 - minimal [dynamics], 2 - standard [SP])')
# > Problem Geometry < #
opt.add_option(
key='lot',
required=True,
doc='LOT object')
opt.add_option(
key='integrator',
required=True,
doc='Integrator object')
opt.add_option(
key='target_S',
required=True,
allowed_types=[int],
doc='Target electronic state spin number [0 - singlet, 1 - doublet, etc]')
opt.add_option(
key='target_index',
required=True,
allowed_types=[int],
doc='Target electronic state [0 - based within each spin block]')
opt.add_option(
key='masses',
required=True,
allowed_types=[ls.Tensor],
doc="Atomic masses in atomic units")
opt.add_option(
key='momenta',
required=True,
allowed_types=[ls.Tensor],
doc="Initial momenta in atomic units")
# > AIMD Recipes < #
opt.add_option(
key='reporters',
value=[],
required=True,
doc='List of Reporter objects')
opt.add_option(
key='state_tracking',
value='adiabatic',
required=True,
allowed_values=['adiabatic', 'diabatic'],
doc='State tracking mode')
AIMD._default_options = opt
return AIMD._default_options.copy()
def default_options():
if hasattr(AISCAT, '_default_options'): return AISCAT._default_options.copy()
opt = est.Options()
opt.add_option(
key='lot',
required=True,
doc='Level of Theory')
opt.add_option(
key='grid',
required=True,
allowed_types=[ls.BeckeGrid],
doc='Becke grid for density collocation')
opt.add_option(
key='mode',
allowed_values=['ued', 'xray'],
doc='ued or xray scattering?')
opt.add_option(
key='L',
required=True,
allowed_types=[float],
doc='DeBroglie wavelength (Angstrom)')
opt.add_option(
key='s',
required=True,
allowed_types=[ls.Tensor],
doc='Reciprocal scattering radii (Angstrom^-1). Tensor of shape (ns,)')
opt.add_option(
key='eta',
required=True,
allowed_types=[ls.Tensor],
doc='Azimuthal angles (radian). Tensor of shape (neta,)')
opt.add_option(
key='anisotropy',
required=True,
allowed_values=['aligned', 'isotropic', 'parallel', 'perpendicular'],
doc='Rotational anisotropy')
opt.add_option(
key='algorithm',
required=True,
allowed_values=['cpu', 'gpu_f_f', 'gpu_f_d', 'gpu_d_d'],
doc='Algorithm/precision for computation. gpu_d_d recommended for aligned gpu_f_d otherwise')
opt.add_option(
key='thre_dens',
value=1.0E-14,
allowed_types=[float],
doc='Grid density collocation cutoff')
opt.add_option(
key='hash_R',
value=5.0,
allowed_types=[float],
doc='HashedGrid box size')
AISCAT._default_options = opt
return AISCAT._default_options.copy()
def default_options():
if hasattr(XYZReporter, '_default_options'):
return XYZReporter._default_options.copy()
opt = est.Options()
opt.add_option(key='interval',
value=1,
required=True,
allowed_types=[int],
doc='Interval between reporting events')
opt.add_option(
key='filename',
required=True,
# allowed_types=[str, file],
allowed_types=[str],
doc='Filename or file handle')
opt.add_option(key='mode',
value='w',
required=True,
allowed_types=[str],
doc='Mode to use in open if filename provided.')
opt.add_option(key='molecule',
value='molecule',
required=True,
allowed_values=['molecule', 'qm_molecule'],
doc='Which molecular geometry to save?')
opt.add_option(key='label',
value='label',
required=True,
allowed_values=['label', 'symbol'],
doc='Mode of atomic label/symbol to use.')
opt.add_option(key='label_str',
value='%-12s',
required=True,
allowed_types=[str],
doc='Format string for atom symbol')
opt.add_option(key='coord_str',
value='%18.12f',
required=True,
allowed_types=[str],
doc='Format string for coordinates')
XYZReporter._default_options = opt
return XYZReporter._default_options.copy()
def default_options():
if hasattr(VV, '_default_options'): return VV._default_options.copy()
opt = est.Options()
# > Problem Geometry < #
opt.add_option(key='dt',
required=True,
allowed_types=[float],
doc='Timestep in atomic units')
opt.add_option(key='Ltemp',
value=0.0,
allowed_types=[float],
doc='Langevin thermostat temperature')
opt.add_option(key='Lgamma',
value=0.0,
allowed_types=[float],
doc='Langevin thermostat gamma parameter')
opt.add_option(key='random_seed',
allowed_types=[int],
doc='Random number seed for numpy.RandomState')
VV._default_options = opt
return VV._default_options.copy()