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# Module paramag_centre

source code

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. source code

 vectors_single_centre(atomic_pos, paramag_centre, unit_vector, r) Calculate the electron spin to nuclear spin unit vectors and distances. source code
 Variables
__package__ = `'lib.alignment'`

Imports: norm

 Function Details

### vectors_centre_per_state(atomic_pos, paramag_centre, unit_vector, r)

source code

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)

source code

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.

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