epraya.JNresina#

JNresina(Blist, Elist, Vlist, dim, Freq, isx, isy, isz, nx, ny, nz, Tem, Hpp, h2)#

Determinates the resonant fields and intensities of the spectrum using the expression for the first order perturbation limit. The intensity is calculated as the product of the transition rate (probability of transition), the Boltzmann factor (Boltzmann distribution) and a frecuency to field conversion factor.

Initially, the function calculates the intensities for all the block of orientations, then finds the resonant fields searching for the values that comply with the resonant equation and have a crossing. Finally it relates the resonant fields and intensity values depending in the probability of transitions, producing the arrays of intensity, fields and the total number of transitions.

Parameters:

  • Blist (jax.np.array) – Magnetic field values that are evaluated to find the resonant fields.

  • Elist (jax.np.array) – List of the energies from the hamiltonian.

  • Vlist (jax.np.array) – List of the eigenvectors of the hamiltonian.

  • dim (float) – Dimension of the total hamiltonian matrix.

  • Freq (float) – Frequency of operation of the microwave radiation in GHz.

  • isx (jax.np.array) – Pauli matrix of the total spin (electronic, nuclear spin and angular momentum) contribution in the x direction.

  • isy (jax.np.array) – Pauli matrix of the total spin (electronic, nuclear spin and angular momentum) contribution in the y direction.

  • isz (jax.np.array) – Pauli matrix of the total spin (electronic, nuclear spin and angular momentum) contribution in the z direction.

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

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

  • nz (jax.np.array) – Vectors (points in the grid) to consider in the calculation of the spectrum in the z direction.

  • Tem (float) – Temperature of the system.

  • h2 (jax.np.array) – Zeeman interaction matrix of the system.

Returns:

  • ffres (jax.np.array) – List of the resonant fields of the system.

  • ffint (jax.np.array) – List of the intensity of the spectrum, evaluated in the resonant fields.

  • ntrans (jax.np.array) – Zero dimensional array with the number of possible transitions related to the resonant fields.