jaxrts.helpers.orbital_array

jaxrts.helpers.orbital_array(n1s: int | float | Quantity = 0, n2s: int | float | Quantity = 0, n2p: int | float | Quantity = 0, n3s: int | float | Quantity = 0, n3p: int | float | Quantity = 0, n3d: int | float | Quantity = 0, n4s: int | float | Quantity = 0, n4p: int | float | Quantity = 0, n4d: int | float | Quantity = 0, n4f: int | float | Quantity = 0) → Array[source]

Create an array with entries for each orbital.

Parameters:

  • n1s – The values for the individual orbitals.

  • n2s – The values for the individual orbitals.

  • n2p – The values for the individual orbitals.

  • Quantity (... int | float |) – The values for the individual orbitals.

  • 0 (default =) – The values for the individual orbitals.

Returns:

jnp.ndarray – An array containing the provided entries, sorted so that the index of a specific orbital can be obtained by orbital_map.

Examples

>>> carbon_occupancy = orbital_array(n1s=2, n2s=2, n2p=2)