Package lib :: Package alignment :: Module paramag_centre
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Module paramag_centre

source code

Module for functions relating to the paramagnetic centre.

Functions [hide private]
 
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 [hide private]
  __package__ = 'lib.alignment'

Imports: norm


Function Details [hide private]

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.