Source code for ase2sprkkr.input_parameters.definitions.bsfkk

"""bsfkk task input parameters definition"""

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




def input_parameters():
    return InputParameters(
        "bsfkk",
        [
            CONTROL("BSF"),
            TAU,
            TASK(
                "BSF",
                add=[
                    V("NK1", int, info="number of k-points along k1", is_optional=True),
                    V("NK2", int, info="number of k-points along k2", is_optional=True),
                    V(
                        "K1",
                        SetOf(float, length=3),
                        is_optional=True,
                        info="first k-vector to span a two-dimensional region in k-space.",
                    ),
                    V(
                        "K2",
                        SetOf(float, length=3),
                        is_optional=True,
                        info="second k-vector to span a two-dimensional region in k-space",
                    ),
                ],
            ),
            ENERGY(
                emin=(0.7, "the energy to compute the BSF", None),
                emax="emin",
                defaults={"ImE": 0.001, "GRID": 3, "NE": 1},
            ),
            CONTROL("BLOCHSF"),
            TAU,
            MODE,
            STRCONST,
            SITES,
        ],
        executable="kkrgen",
        mpi=True,
        info="BSFKK - Bloch spectral functions in the K-K plane",
    )



""" BSFKK - Bloch spectral functions in the K-K plane task input parameters definition"""