wulfric.cell#

Lattice and lattice parameters#

get_params(cell)

Computes lattice parameters of the cell.

from_params([a, b, c, alpha, beta, gamma])

Constructs the cell from lattice parameters.

get_scalar_products(cell)

Returns pairwise scalar products of the lattice vectors.

get_lattice_points(cell[, range, relative, flat])

Compute lattice points for the given cell.

Cell's derivatives#

get_reciprocal(cell)

Computes reciprocal cell.

get_wigner_seitz_cell(cell)

Computes Wigner-Seitz cell.

get_brillouin_zone(cell)

Computes Brillouin_zone.

get_niggli(cell[, eps_relative, ...])

Computes Niggli-reduced cell.

Cell'stransformations#

get_transformation_matrix(original_cell, ...)

Computed transformation matrix from original cell into transformed cell.

SC convention [1]#

sc_get_example([lattice_variation])

Examples of the Bravais lattices as defined in the paper by Setyawan and Curtarolo [R0097a618b0b1-1].

SC_CUB(a)

Constructs primitive cubic cell as defined in [Re6661100e4e5-1].

SC_FCC(a)

Constructs primitive face-centred cubic cell as defined in [Rb7e7cf1fb1b4-1].

SC_BCC(a)

Constructs primitive body-centred cubic cell as defined in [R05d839beb358-1].

SC_TET(a, c)

Constructs primitive tetragonal cell as defined in [R0250588d3193-1].

SC_BCT(a, c)

Constructs primitive body-centred tetragonal cell as defined in [Re993678363e3-1].

SC_ORC(a, b, c)

Constructs primitive orthorhombic cell as defined in [R6af75a6f2f0d-1].

SC_ORCF(a, b, c)

Constructs primitive face-centred orthorhombic cell as defined in [Rc8b5fa54e693-1].

SC_ORCI(a, b, c)

Constructs primitive body-centred orthorhombic cell as defined in [Rb89756734b8e-1].

SC_ORCC(a, b, c)

Constructs primitive base-centred orthorhombic cell as defined in [Rb2c653e8e546-1].

SC_HEX(a, c)

Constructs primitive hexagonal cell as defined in [R1e3a51b1dc13-1].

SC_RHL(a, alpha)

Constructs primitive rhombohedral cell as defined in [Rf1b98af6571c-1].

SC_MCL(a, b, c, alpha)

Constructs primitive monoclinic cell as defined in [Rdf8444e663c6-1].

SC_MCLC(a, b, c, alpha)

Constructs primitive base-centred monoclinic cell as defined in [R5da55babfdc8-1].

SC_TRI(a, b, c, alpha, beta, gamma[, ...])

Constructs primitive triclinic cell as defined in [Rddc01104dc2c-1].

References#