Source code for ase2sprkkr.input_parameters.definitions.torque

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





def input_parameters():
    """Torque -Torque task input parameters definition"""
    input_parameters = InputParameters(
        "torque",
        [
            CONTROL("TORQUE"),
            TAU,
            MODE,
            STRCONST,
            ENERGY(defaults={"EMIN": -0.2, "ImE": 0.0, "GRID": 8, "NE": 36}),
            TASK("TORQUE").copy(
                [
                    V("THETAQ", [90.0], info="""the angles characterizing the orientation of the direction û"""),
                    V("PHIQ", [90.0], info="""the angles characterizing the orientation of the direction û"""),
                ]
            ),
            SITES,
        ],
        executable="kkrgen",
        mpi=True,
        info="TORQUE",
    )
    input_parameters["MODE"].copy_member("MODE").warning_condition = _torque_mode_warning_condition
    input_parameters["CONTROL"].copy_member("NONMAG").warning_condition = _torque_nonmag_warning_condition
    return input_parameters