Chimie Théorique » QMX

"""Function-like object creating monoclinic lattices.

The following lattice creator is defined:

    SimpleMonoclinic

    BaseCenteredMonoclinic

"""

from ase.lattice.triclinic import TriclinicFactory

import numpy as np

from ase.data import reference_states as _refstate

class SimpleMonoclinicFactory(TriclinicFactory):

    "A factory for creating simple monoclinic lattices."

    # The name of the crystal structure in ChemicalElements

    xtal_name = "monoclinic"

    def make_crystal_basis(self):

        "Make the basis matrix for the crystal unit cell and the system unit cell."

        # First convert the basis specification to a triclinic one

        if type(self.latticeconstant) == type({}):

            self.latticeconstant['beta'] = 90

            self.latticeconstant['gamma'] = 90

        else:

            if len(self.latticeconstant) == 4:

                self.latticeconstant = self.latticeconstant + (90,90)

            else:

                raise ValueError, "Improper lattice constants for monoclinic crystal."

        TriclinicFactory.make_crystal_basis(self)

SimpleMonoclinic = SimpleMonoclinicFactory()

class BaseCenteredMonoclinicFactory(SimpleMonoclinicFactory):

    # The natural basis vectors of the crystal structure

    int_basis = np.array([[1, -1, 0],

                          [1, 1, 0],

                          [0, 0, 2]])

    basis_factor = 0.5

    # Converts the natural basis back to the crystallographic basis

    inverse_basis = np.array([[1, 1, 0],

                              [-1, 1, 0],

                              [0, 0, 1]])

    inverse_basis_factor = 1.0

BaseCenteredMonoclinic = BaseCenteredMonoclinicFactory()