kinetic

kinetic#

Kinetic operator.

jrystal.kinetic.kinetic_operator(g_vector_grid: Float[Array, 'x y z 3'], kpts: Float[Array, 'kpt 3'] = None) → Float[Array, 'kpt x y z'][source]#

Compute kinetic operator matrix element in reciprocal space.

This function returns the following expression:

\[\Vert \mathbf{G} + \mathbf{k} \Vert^2 / 2,\]

the kinetic energy matrix element evaluated at each k-point and reciprocal lattice vector which will be contracted with the coefficient matrix to obtain the kinetic energy.

Parameters:

  • g_vector_grid (VectorGrid[Float, 3]) – reciprocal lattice vector.

  • kpts (Float[Array, 'num_k 3'], optional) – k-points. Defaults to None.

Returns:

kinetic energy matrix element evaluated at each k-point and reciprocal lattice vector.

Return type:

Float[Array, ‘kpt x y z’]

Contents