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

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

from ....common.grammar_types import Table, Array




def _sections_magnetisation_direction_data_it_free_header(value):
    return "*" not in value





class MagnetisationDirectionSection(PotentialSection):


    def _depends_on(self):
        return ["TYPES"]




    def _set_from_atoms(self, atoms, write_io_data):
        self.DATA_IQ = [site.magnetisation for site in atoms.sites[write_io_data["sites_order"]]]
        self.DATA_IT = [type.magnetisation for type in write_io_data.types.value_to_class_id]
        self.KMROT = atoms.info.get("SPRKKR_KMROT", 0)
        self.QMVEC = atoms.info.get("SPRKKR_QMVEC", [0.0, 0.0, 0.0])




    def _update_atoms(self, atoms, read_io_data):
        atoms.info["SPRKKR_KMROT"] = self.KMROT()
        atoms.info["SPRKKR_QMVEC"] = self.QMVEC()

        for site, d in zip(atoms.sites, self.DATA_IQ()):
            site.magnetisation = d

        if self.DATA_IT() is not None:
            for typ, d in zip(read_io_data["types"], self.DATA_IT()):
                typ.magnetisation = d






class MagnetisationDirectionSectionDefinition(PotSectionDefinition):
    array_name = "charge_moments"



    def __init__(self, name="CHARGE MOMENTS", **kwargs):
        V = PotValueDefinition
        members = [
            V("KMROT", 0),
            V("QMVEC", Array(float, length=3), [0.0, 0.0, 0.0]),
            V(
                "DATA_IQ",
                Table({"MTET_Q": float, "MPHI_Q": float}, numbering="IQ", numbering_format="{:>10}", free_header=True),
            ),
            V(
                "DATA_IT",
                Table(
                    {"MTET_T": float, "MPHI_T": float, "MGAM_T": float},
                    numbering="IT",
                    free_numbering=True,
                    numbering_format="{:>10}",
                    free_header=_sections_magnetisation_direction_data_it_free_header,
                ),
                is_optional=True,
            ),
        ]
        super().__init__(name, members, has_hidden_members=True)


    result_class = MagnetisationDirectionSection



section = MagnetisationDirectionSectionDefinition