Source code for jarvis.io.wien2k.inputs

"""Module to prepare input files for WIEN2k."""
from scipy import array, zeros, sqrt, dot
import os
from fractions import gcd
import numpy as np
from functools import reduce
# from jarvis.core.atoms import Atoms
from jarvis.core.kpoints import Kpoints3D


def get_wien_kpoints(
    atoms=None, write_file=False, line_density=1, filename="MyKpoints"
):
    """Get WIEN2k style kpoints for bandstructure calculation."""
    uniqe_lbl = []
    uniqe_k = []
    kpoints, labels = Kpoints3D().interpolated_points(
        atoms, line_density=line_density
    )
    kp = Kpoints3D().high_kpath(atoms)["kpoints"]
    for i, j in kp.items():
        uniqe_lbl.append(i)
        uniqe_k.append(j)
    legend = uniqe_lbl
    BS = uniqe_k
    data = []
    BS = array(BS, dtype=float)
    Nt = 500
    dl = zeros(len(BS) - 1)
    for i in range(len(BS) - 1):
        dr = BS[i + 1] - BS[i]
        dl[i] = sqrt(dot(dr, dr))
    dN = dl / sum(dl) * Nt
    Ni = [int(round(dn)) for dn in dN]

    Mi = zeros(len(Ni), dtype=int)
    for i in range(len(Ni)):
        tmp = np.concatenate((BS[i + 1], BS[i]))
        fracts = 1 // array(list(filter(lambda x: x > 1e-6, tmp)))
        fact = int(reduce(lambda x, y: x * y // gcd(x, y), fracts))
        if Ni[i] % fact == 0:
            Mi[i] = Ni[i]
        else:
            Mi[i] = Ni[i] * fact

    for p in range(len(Ni)):
        NAME = legend[p]
        for i in range(Ni[p]):
            kint = Mi[p] * BS[p] + (BS[p + 1] - BS[p]) * i * Mi[p] // Ni[p]
            if i > 0:
                NAME = "   "
            data.append([NAME, kint[0], kint[1], kint[2], Mi[p], 1.0])
    NAME = legend[-1]
    kint = BS[-1] * Mi[-1]
    data.append([NAME, kint[0], kint[1], kint[2], Mi[-1], 1.0])

    if write_file:
        f = open(filename, "w")
        for i in data:
            line = (
                str(i[0])
                + str(" ")
                + str(i[1])
                + str(" ")
                + str(i[2])
                + str(" ")
                + str(i[3])
                + str(" ")
                + str(i[4])
                + str(" ")
                + str(i[5])
                + str("\n")
            )
            f.write(line)
        line = str("END \n")
        f.write(line)
        f.close()
    return data


def prepare_wien_input(atoms=None, filename="case.cif"):
    """Prepare basic WIEN2k input files."""
    atoms.write_cif(filename=filename)
    cmd = str("cif2struct ") + str(filename)
    os.system(cmd)
    cmd = str(
        "init_lapw -b -red 0 -vxc 13 -ecut -7.0  -numk 100 -sp >init_w2k_out"
    )
    os.system(cmd)
    cmd = str("runsp_lapw -cc 0.0001 -ec 0.0001 -p -i 500  >run_w2k_out")
    os.system(cmd)


"""
if __name__ == "__main__":
    legend = ["Gamma", "H", "P", "N", "Gamma", "P"]
    BS = [
        [0, 0, 0],
        [0, 1, 0],
        [1 / 2.0, 1 / 2.0, 1 / 2.0],
        [1 / 2.0, 1 / 2.0, 0],
        [0, 0, 0],
        [1 / 2.0, 1 / 2.0, 1 / 2.0],
    ]

    s = Atoms.from_poscar("POSCAR")

    data = get_wien_kpoints(atoms=s, write_file=True)

    for i in data:
        print("%-10s%5d%5d%5d%5d%5.1f" % (i[0], i[1], i[2], i[3], i[4], i[5]))
"""