tbplas.gen_lattice_vectors

tbplas.gen_lattice_vectors(a: float = 1.0, b: float = 1.0, c: float = 1.0, alpha: float = 90.0, beta: float = 90.0, gamma: float = 90.0) → ndarray

Generate lattice vectors from given lattice parameters.

Reference: http://www.quantum-espresso.org/Doc/INPUT_PW.html

Parameters:

  • a – lattice constant ‘a’ in ANY unit

  • b – lattice constant ‘b’ in ANY unit

  • c – lattice constant ‘c’ in ANY unit

  • alpha – angle between a2 and a3 in DEGREE

  • beta – angle between a3 and a1 in DEGREE

  • gamma – angle between a1 and a2 in DEGREE

Returns:

(3, 3) float64 array Cartesian coordinates of lattice vectors in the same unit as a/b/c, with each ROW being a vector