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 angstrom or nm
b – lattice constant ‘b’ in angstrom or nm
c – lattice constant ‘c’ in angstrom or nm
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