Module paramag_centre

Module for functions relating to the paramagnetic centre.

Functions

vectors_centre_per_state(atomic_pos, paramag_centre, unit_vector, r)
Calculate the electron spin to nuclear spin unit vectors and distances.

vectors_single_centre(atomic_pos, paramag_centre, unit_vector, r)
Calculate the electron spin to nuclear spin unit vectors and distances.

Variables

__package__ = 'maths_fns'

Imports: norm

Function Details

vectors_centre_per_state(atomic_pos, paramag_centre, unit_vector, r)

Calculate the electron spin to nuclear spin unit vectors and distances.

This assumes that there is one paramagnetic centre per state of the system.

Parameters:

• atomic_pos (numpy rank-3 array) - The atomic positions in Angstrom. The first index is the spins, the second is the structures, and the third is the atomic coordinates.
• paramag_centre (numpy rank-2, Nx3 array) - The paramagnetic centre position in Angstrom.
• unit_vector (numpy rank-3 array) - The structure to fill with the electron spin to nuclear spin unit vectors.
• r (numpy rank-2 array) - The structure to fill with the electron spin to nuclear spin distances.

vectors_single_centre(atomic_pos, paramag_centre, unit_vector, r)

Calculate the electron spin to nuclear spin unit vectors and distances.

This assumes that there is only one paramagnetic centre for all states of the system.

Parameters:

• atomic_pos (numpy rank-3 array) - The atomic positions in Angstrom. The first index is the spins, the second is the structures, and the third is the atomic coordinates.
• paramag_centre (numpy rank-1, 3D array) - The paramagnetic centre position in Angstrom.
• unit_vector (numpy rank-3 array) - The structure to fill with the electron spin to nuclear spin unit vectors.
• r (numpy rank-2 array) - The structure to fill with the electron spin to nuclear spin distances.