wulfric.cell.get_reciprocal#

wulfric.cell.get_reciprocal(cell)[source]#

Computes reciprocal cell.

Parameters:

cell(3, 3) array-like: Matrix of a direct cell, rows are interpreted as vectors.

Returns:

reciprocal_cell(3, 3) numpy.ndarray

Matrix of a reciprocal cell.

cell = [
    [b1_x, b1_y, b1_z],
    [b2_x, b2_y, b2_z],
    [b3_x, b3_y, b3_z],
]

Examples

>>> import wulfric
>>> cell = [[1, 1, 0], [0, 1, 0], [0, 0, 1]]
>>> wulfric.cell.get_reciprocal(cell)
array([[ 6.28318531,  0.        ,  0.        ],
       [-6.28318531,  6.28318531,  0.        ],
       [ 0.        ,  0.        ,  6.28318531]])