Source code for ase2sprkkr.potentials.definitions.sections.global_system_parameter

from ...potential_definitions import PotSectionDefinition, \
                                   PotValueDefinition
from ...potential_sections import PotentialSection

[docs] class GlobalSystemParameter(PotentialSection):
[docs] def _set_from_atoms(self, atoms, write_io_data): self['NQ'].set(len(atoms.sites)) self['NT'].set(write_io_data.types.len_of_unique()) self['NM'].set(write_io_data.meshes.len_of_unique())
[docs] class GlobalSystemParameterDefinition(PotSectionDefinition):
[docs] def __init__(self, name='GLOBAL SYSTEM PARAMETER', **kwargs): V = PotValueDefinition members = [ V('NQ', int), V('NT', int), V('NM', int), V('IREL', 3), V('NSPIN', int, required = False, is_optional = True) ] super().__init__(name, members, has_hidden_members=True)
result_class = GlobalSystemParameter
section = GlobalSystemParameterDefinition