Powder samples#

Includes the functions for powder samples simulation, with the implementation of a modified version of the XSOPHE method.

Intensity and resonant fields functions#

Name	Description
epraya.Delaunay	Implementation of a modificated version of the SOPHE method to make the grid for the powder system.
epraya.Powder	Wrap function for the simulation of the EPR spectrum for powder samples.
epraya.Calpowder	Wrap function for the simulation of the EPR spectrum for powder samples.
epraya.Mulpol	Function for the simulation the EPR spectrum for powder samples of multiple interactive or non interactive systems.
epraya.Omegaparal	Wrap function for the parallel calculation of the resonant fields and intensities of the spectrum.
epraya.Betaparal	Wrap function for the parallel calculation of the resonant fields and intensities of the spectrum for multisystems.
epraya.Nresina	Determinates the resonant fields and intensities of the spectrum using the expression for the first order perturbation limit.
epraya.Boltfactor	Calculates the Boltzmann distribution for the intensity.
epraya.Caltriangle	Calculates the contribution of the resonant fields and their intensities in the final spectrum using a barycentral mesh of triangles.

Line profile functions#

Name	Description
epraya.Lorentzp	Determinates the lorentzian profile of the spectrum.
epraya.Gaussp	Determinates the gaussian profile of the spectrum.
epraya.Voigtp	Determinates the voigtian profile of the spectrum.

Eigen values and vectors functions#

Name	Description
epraya.Padaptarray	Finds the energy values and eigenvectors of the total hamiltonian.
epraya.Hungorder	Solves the assigment problem with the J-V method implemented in Scipy for the eigenvectors and energy values.
epraya.Pretrack	Relates the energy values and eigenvectors to the quantum numbers of the system.
epraya.Getlabel	Creates the state ket for the energy level, using the quantum numbers.