Chimie Théorique » QMX

"""Function-like objects creating cubic lattices (SC, FCC, BCC and Diamond).

The following lattice creators are defined:

    SimpleCubic

    FaceCenteredCubic

    BodyCenteredCubic

    Diamond

"""

from ase.lattice.bravais import Bravais

import numpy as np

from ase.data import reference_states as _refstate

class SimpleCubicFactory(Bravais):

    "A factory for creating simple cubic lattices."

    # The name of the crystal structure in ChemicalElements

    xtal_name = "sc"

    # The natural basis vectors of the crystal structure

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

                          [0, 1, 0],

                          [0, 0, 1]])

    basis_factor = 1.0

    # Converts the natural basis back to the crystallographic basis

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

                              [0, 1, 0],

                              [0, 0, 1]])

    inverse_basis_factor = 1.0

    # For checking the basis volume

    atoms_in_unit_cell = 1

    def get_lattice_constant(self):

        "Get the lattice constant of an element with cubic crystal structure."

        if _refstate[self.atomicnumber]['symmetry'].lower() != self.xtal_name:

            raise ValueError, (("Cannot guess the %s lattice constant of"

                                + " an element with crystal structure %s.")

                               % (self.xtal_name,

                                  _refstate[self.atomicnumber]['symmetry']))

        return _refstate[self.atomicnumber]['a']

    def make_crystal_basis(self):

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

        self.crystal_basis = (self.latticeconstant * self.basis_factor

                              * self.int_basis)

        self.miller_basis = self.latticeconstant * np.identity(3)

        self.basis = np.dot(self.directions, self.crystal_basis)

        self.check_basis_volume()

    def check_basis_volume(self):

        "Check the volume of the unit cell."

        vol1 = abs(np.linalg.det(self.basis))

        cellsize = self.atoms_in_unit_cell

        if self.bravais_basis is not None:

            cellsize *= len(self.bravais_basis)

        vol2 = (self.calc_num_atoms() * self.latticeconstant**3 / cellsize)

        assert abs(vol1-vol2) < 1e-5

    def find_directions(self, directions, miller):

        "Find missing directions and miller indices from the specified ones."

        directions = list(directions)

        miller = list(miller)

        # Process keyword "orthogonal"

        self.find_ortho(directions)

        self.find_ortho(miller)

        Bravais.find_directions(self, directions, miller)

    def find_ortho(self, idx):

        "Replace keyword 'ortho' or 'orthogonal' with a direction."

        for i in range(3):

            if isinstance(idx[i], str) and (idx[i].lower() == "ortho" or

                                            idx[i].lower() == "orthogonal"):

                if self.debug:

                    print "Calculating orthogonal direction", i

                    print  idx[i-2], "X", idx[i-1],  

                idx[i] = reduceindex(cross(idx[i-2], idx[i-1]))

                if self.debug:

                    print "=", idx[i]

SimpleCubic = SimpleCubicFactory()

class FaceCenteredCubicFactory(SimpleCubicFactory):

    "A factory for creating face-centered cubic lattices."

    xtal_name = "fcc"

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

                          [1, 0, 1],

                          [1, 1, 0]])

    basis_factor = 0.5

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

                              [1, -1, 1],

                              [1, 1, -1]])

    inverse_basis_factor = 1.0

    atoms_in_unit_cell = 4

FaceCenteredCubic = FaceCenteredCubicFactory()

class BodyCenteredCubicFactory(SimpleCubicFactory):

    "A factory for creating body-centered cubic lattices."

    xtal_name = "bcc"

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

                          [1, -1, 1],

                          [1, 1, -1]])

    basis_factor = 0.5

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

                              [1, 0, 1],

                              [1, 1, 0]])

    inverse_basis_factor = 1.0

    atoms_in_unit_cell = 2

BodyCenteredCubic = BodyCenteredCubicFactory()

class DiamondFactory(FaceCenteredCubicFactory):

    "A factory for creating diamond lattices."

    xtal_name = "diamond"

    bravais_basis = [[0,0,0], [0.25, 0.25, 0.25]]

Diamond = DiamondFactory()