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

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




class GlobalSystemParameter(PotentialSection):


    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())






class GlobalSystemParameterDefinition(PotSectionDefinition):


    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, is_required=False, is_optional=True),
        ]
        super().__init__(name, members, has_hidden_members=True)


    result_class = GlobalSystemParameter



section = GlobalSystemParameterDefinition