Source Code for Module maths_fns.paramag_centre

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 2  #                                                                             # 
 3  # Copyright (C) 2010-2011 Edward d'Auvergne                                   # 
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22   
23  # Module docstring. 
24  """Module for functions relating to the paramagnetic centre.""" 
25   
26  # Python imports. 
27  from numpy.linalg import norm 
28   
29   
30 -def vectors_centre_per_state(atomic_pos, paramag_centre, unit_vector, r): 
31      """Calculate the electron spin to nuclear spin unit vectors and distances. 
32   
33      This assumes that there is one paramagnetic centre per state of the system. 
34   
35   
36      @param atomic_pos:      The atomic positions in Angstrom.  The first index is the spins, the second is the structures, and the third is the atomic coordinates. 
37      @type atomic_pos:       numpy rank-3 array 
38      @param paramag_centre:  The paramagnetic centre position in Angstrom. 
39      @type paramag_centre:   numpy rank-2, Nx3 array 
40      @param unit_vector:     The structure to fill with the electron spin to nuclear spin unit vectors. 
41      @type unit_vector:      numpy rank-3 array 
42      @param r:               The structure to fill with the electron spin to nuclear spin distances. 
43      @type r:                numpy rank-2 array 
44      """ 
45   
46      # Loop over the spins. 
47      for i in range(len(atomic_pos)): 
48          # Loop over the states. 
49          for c in range(len(atomic_pos[i])): 
50              # The vector. 
51              vect = atomic_pos[i, c] - paramag_centre[c] 
52   
53              # The length. 
54              r[i, c] = norm(vect) 
55   
56              # The unit vector. 
57              unit_vector[i, c] = vect / r[i, c] 
58   
59              # Convert the distances from Angstrom to meters. 
60              r[i, c] = r[i, c] * 1e-10 
61   
62   
63 -def vectors_single_centre(atomic_pos, paramag_centre, unit_vector, r): 
64      """Calculate the electron spin to nuclear spin unit vectors and distances. 
65   
66      This assumes that there is only one paramagnetic centre for all states of the system. 
67   
68   
69      @param atomic_pos:      The atomic positions in Angstrom.  The first index is the spins, the second is the structures, and the third is the atomic coordinates. 
70      @type atomic_pos:       numpy rank-3 array 
71      @param paramag_centre:  The paramagnetic centre position in Angstrom. 
72      @type paramag_centre:   numpy rank-1, 3D array 
73      @param unit_vector:     The structure to fill with the electron spin to nuclear spin unit vectors. 
74      @type unit_vector:      numpy rank-3 array 
75      @param r:               The structure to fill with the electron spin to nuclear spin distances. 
76      @type r:                numpy rank-2 array 
77      """ 
78   
79      # Loop over the spins. 
80      for i in range(len(atomic_pos)): 
81          # Loop over the states. 
82          for c in range(len(atomic_pos[i])): 
83              # The vector. 
84              vect = atomic_pos[i, c] - paramag_centre 
85   
86              # The length. 
87              r[i, c] = norm(vect) 
88   
89              # The unit vector. 
90              unit_vector[i, c] = vect / r[i, c] 
91   
92              # Convert the distances from Angstrom to meters. 
93              r[i, c] = r[i, c] * 1e-10 
94