Source code for ase2sprkkr.input_parameters.definitions.bsfek

"""DOS task input parameters definition"""

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




def input_parameters():
    """BSF - Bloch-spectral-function task input-parameters definition"""
    out = InputParameters(
        "bsfek",
        [
            CONTROL("BSF"),
            TAU,
            TASK("BSF").copy(
                [
                    V("NK", 300, info="total number of k-points"),
                    V(
                        "KPATH",
                        Integer(min=1, max=5),
                        info="Predefined path in k-space",
                        description="""
Bravais-lattice KPATH path
==========================
orb 1  Γ-Σ-X-G-U-A-Z-Λ-Γ-∆-Y-H-T-B-Z
       + X-D-S-C-Y + U-P-R-E-T + S-Q-T
    2  Γ-Σ-X-G-U-A-Z-Λ-Γ-∆-Y-H-T-B-Z
    3  Γ-Σ-X-G-U-A-Z-Λ-Γ
    4  Γ-∆-Y-H-T-B-Z
hex 1  Γ-Σ-M-T’-K-T-Γ-∆-A-R-L-S’-H-S-A
       + M-U-L + K-P-H
    2  Γ-Σ-M-T’-K-T-Γ-∆-A-R-L-S’-H-S-A
    3  Γ-Σ-M-T’-K-T-Γ-∆-A
    4  Γ-Σ-M
    5  K-T-Γ
sc  1  Γ-∆-X-Y-M-V-R-Λ-Γ-Σ-M
    2  Γ-∆-X-Y-M-V-R-Λ-Γ
    3  Γ-∆-X-Y-M-V-R
    4  Γ-∆-X-Y-M
fcc 1  X-∆-Γ-Λ-L-Q-W-N-K-Σ-Γ
       + L-M-U-S-X-Z-W-D-U
    2  X-∆-Γ-Λ-L-Q-W-N-K-Σ-Γ
    3  X-∆-Γ-Λ-L
    4  Γ-∆-X
    5  Γ-Λ-L
bcc 1  Γ-D-H-G-N-Σ-Γ-Λ-P-F-H + N-D-P
    2  Γ-D-H-G-N-Σ-Γ-Λ-P-F-H
    3  Γ-D-H-G-N-Σ-Γ-Λ-P
    4  Γ-D-H-G-N-Σ-Γ
    5  Γ-D-H
""",
                        is_optional=True,
                    ),
                    *if_not_defined(
                        "KPATH",
                        [
                            V(
                                "NKDIR",
                                Length("KA", "KE", default_values=[[0.0, 0.0, 0.0], [1.0, 1.0, 1.0]]),
                                info="Number of directions treated in k-spaces",
                                is_required="Please, specify either TASK.KPATH or TASK.KA and TASK.KE",
                            ),
                            V(
                                "KA",
                                SetOf(float, length=3),
                                is_repeated="NUMBERED",
                                info="First k-vector segment in k-space in multiples of 2π/a and rectangular coordinates with * = 1, ...,NKDIR",
                                is_required="Please, specify either TASK.KPATH or TASK.KA and TASK.KE",
                            ),
                            V(
                                "KE",
                                SetOf(float, length=3),
                                is_repeated="NUMBERED",
                                info="First k-vector segment in k-space in multiples of 2π/a and rectangular coordinates with * = 1, ...,NKDIR",
                                is_required="Please, specify either TASK.KPATH or TASK.KA and TASK.KE",
                            ),
                        ],
                    ),
                ]
            ),
            ENERGY(
                emin=(-0.2, "The lowest E-value", None),
                emax=(-1.0, "The highest E-value", None),
                defaults={"GRID": 3, "NE": 200, "ImE": 0.001},
            ),
            CONTROL("BLOCHSF"),
            TAU,
            MODE,
            STRCONST,
            SITES,
        ],
        executable="kkrgen",
        mpi=True,
        info="BSFEK - Bloch spectral functions in the E-K plane",
    )

    class BSFEKTaskSection(out["TASK"].result_class):
        def k_path_gui(self, atoms):
            from ase2sprkkr.gui.k_path import k_path_gui

            out = k_path_gui(atoms)
            if out:
                self.KPATH.clear()
                self.set(out)

    out["TASK"].result_class = BSFEKTaskSection
    return out



# TODO - AKI scripts to generate KA/KE