Source code for ase2sprkkr.input_parameters.definitions.jxc

"""JXC task input parameters definition"""

from .sections import TASK, CONTROL, TAU, ENERGY, SITES, STRCONST, MODE
from ..input_parameters_definitions import InputParametersDefinition as InputParameters, InputValueDefinition as V




def _jxc_mode_warning_condition(value):
    return (
        "JXC task does not support SREL (scalar relativity without spin) or "
        "NREL (no relativity at all) MODE. Please change SCF.MODE, or "
        "the computation will fail."
        if value in ("SREL", "NREL")
        else None
    )





def _jxc_nonmag_warning_condition(value):
    return (
        "JXC task does not support non-magnetic computation. Please disable "
        "CONTROL.NONMAG, or the computation will fail."
        if value
        else None
    )





def input_parameters():
    """JXC -JXC task input parameters definition"""
    input_parameters = InputParameters(
        "jxc",
        [
            CONTROL("JXC"),
            TAU,
            MODE,
            STRCONST,
            ENERGY(),
            TASK("JXC").copy(
                [
                    V(
                        "CLURAD",
                        2.2,
                        info="""The radius of a sphere restricting the cluster
        of atoms for which the exchange coupling
        constants will be calculated""",
                    )
                ]
            ),
            SITES,
        ],
        executable="kkrgen",
        mpi=True,
        info="JXC",
    )
    input_parameters["MODE"].copy_member("MODE").warning_condition = _jxc_mode_warning_condition
    input_parameters["CONTROL"].copy_member("NONMAG").warning_condition = _jxc_nonmag_warning_condition

    return input_parameters