epraya.Calpowder

Calpowder(Hamer, Expe, iwas, jwas, kwas, weight, hulk)

Function for the simulation of the EPR spectrum for powder samples.

Parameters:

• Hamer (Class) – Container for the hamiltonian parameters of the system.

• Expe (Class) – Container for the experimental conditions.

• iwas (np.array) – Vectors (points in the grid) to consider in the calculation of the spectrum in the x direction.

• jwas (np.array) – Vectors (points in the grid) to consider in the calculation of the spectrum in the y direction.

kwasnp.array

Vectors (points in the grid) to consider in the calculation of the spectrum in the z direction.

weightnp.array

Normalized value of the weight of the points to evaluate it’s contribution to the spectrum.

hulkarray_like

Smaller convex poligon tha contains all the points require for the simulation.

Returns:

• espac1 (np.array) – Array of the magnetic field.

• espectotal (np.array) – Array of the counts of the spectrum.

Example

>>> import matplotlib.pyplot as plt
>>> import epraya as epr
>>> import numpy as np
>>> Ham,Exp,_=epr.Start()
>>> Ham.S=3/2
>>> Ham.I=1
>>> Ham.g=np.array([2.003, 2, 2])
>>> Ham.A=np.array([200, 200, 200])  #Hyperfine constant00
>>> Ham.D=np.array([800,200])      #Zero field D and E
>>> Ham.Hpp=[0, 10]
>>> Ham.Nucl='Cr'
>>> Exp.Freq=9.4
>>> Exp.Points=4096
>>> Exp.Temperature=300
>>> Exp.Frange=[0,800]
>>> iwas,jwas,kwas,wieght,hulk=epr.Delaunay(Exp)
>>> print(epr.Calpowder(Ham,Exp,iwas,jwas,kwas,wieght,hulk))
(array([0.00000000e+00, 1.95360195e-01, 3.90720391e-01, ...,
    7.99609280e+02, 7.99804640e+02, 8.00000000e+02], shape=(4096,)),
 array([ 2.53307523e-11,  2.78648892e-11,  3.02508002e-11, ...,
    -8.30092288e-21, -5.25160427e-21, -3.89635156e-21], shape=(4096,)))