Source code for ase2sprkkr.potentials.definitions.potential

"""Here, the format of the potential_file is defined"""

import datetime

from .sections import (
    ScfInfoSectionDefinition,
    GlobalSystemParameterDefinition,
    LatticeSectionDefinition,
    SitesSectionDefinition,
    OccupationSectionDefinition,
    ReferenceSystemSectionDefinition,
    MeshInformationSectionDefinition,
    TypesSectionDefinition,
    PotentialSectionDefinition,
    ChargeSectionDefinition,
    HostMadelungPotentialSectionDefinition,
    ChargeMomentsSectionDefinition,
    MagnetisationDirectionSectionDefinition,
    MomentsSectionDefinition,
)




def _potential_header_default_value(_):
    return f"SPR-KKR potential file, created at {datetime.datetime.now()}"





def _potential_system_default_value(option):
    return "System: {}".format(option._get_root_container().atoms.symbols if option else "<UNKNOWN>")



def fce():
    from ...common.grammar_types import Sequence, Date, line_string
    from ..potential_definitions import (
        PotSectionDefinition,
        ASEArraySectionDefinition,
        PotValueDefinition as V,
        PotentialDefinition,
        Separator,
    )

    sections = []

    def Section(*args, cls=PotSectionDefinition, **kwargs):
        x = cls(*args, **kwargs)
        sections.append(x)
        return x

    def ArraySection(array_name):
        def factory(*args, **kwargs):
            return ASEArraySectionDefinition(*args, array_name=array_name, **kwargs)

        return factory

    Section(
        "HEADER",
        [
            Separator(),
            V("HEADER", line_string, _potential_header_default_value),
            Separator(),
            V("TITLE", line_string, "Created by ASE-SPR-KKR wrapper"),
            V("SYSTEM", line_string, _potential_system_default_value),
            V("PACKAGE", line_string, "SPR-KKR"),
            V(
                "FORMAT",
                Sequence(int, Date(prefix="(", postfix=")"), names=["VERSION", "DATE"]),
                default_value=[9, datetime.datetime(2019, 1, 18)],
            ),
        ],
        name_in_grammar=False,
    )

    Section("GLOBAL SYSTEM PARAMETER", cls=GlobalSystemParameterDefinition)
    Section("SCF-INFO", cls=ScfInfoSectionDefinition)
    Section("LATTICE", cls=LatticeSectionDefinition)
    Section("SITES", cls=SitesSectionDefinition)
    Section("OCCUPATION", cls=OccupationSectionDefinition)
    Section("REFERENCE SYSTEM", cls=ReferenceSystemSectionDefinition)
    Section("HOST MADELUNG POTENTIAL", cls=HostMadelungPotentialSectionDefinition)
    Section("CHARGE MOMENTS", cls=ChargeMomentsSectionDefinition)
    Section("MAGNETISATION DIRECTION", cls=MagnetisationDirectionSectionDefinition)
    Section("MESH INFORMATION", cls=MeshInformationSectionDefinition)
    Section("OCCUPATION", cls=OccupationSectionDefinition)
    Section("TYPES", cls=TypesSectionDefinition)
    Section("POTENTIAL", cls=PotentialSectionDefinition)
    Section("CHARGE", cls=ChargeSectionDefinition)
    Section("MOMENTS", cls=MomentsSectionDefinition)

    return PotentialDefinition(sections)


potential_definition = fce()
""" Potential file format definition """

del fce