Chimie Théorique » QMX

import numpy as np

from ase.atoms import Atoms

def write_plt(filename, atoms, data):

    if isinstance(atoms, Atoms):

        cell = atoms.get_cell()

    else:

        cell = np.asarray(atoms, float)

    if cell.ndim == 2:

        c = cell.copy()

        cell = c.diagonal()

        c.flat[::4] = 0.0

        if c.any():

            raise ValueError('Unit cell must be orthorhombic!')

    f = open(filename, 'w')

    np.array([3, 4], np.int32).tofile(f)

    dims = np.array(data.shape, np.int32)

    dims[::-1].tofile(f)

    for n, L in zip(dims[::-1], cell[::-1]):

        if n % 2 == 0:

            d = L / n

            np.array([0.0, L - d], np.float32).tofile(f)

        else:

            d = L / (n + 1)

            np.array([d, L - d], np.float32).tofile(f)

    if data.dtype == complex:

        data = np.abs(data)

    data.astype(np.float32).T.tofile(f)

    f.close()