Diabatic Functions Module

This module contains functions for diabatic calculations.

Functions

Variables

  • potential_functions: Dictionary of potential functions.

  • n_var: Dictionary of the number of variables for each function.

  • initial_guesses: Dictionary of initial guesses for each potential type.

  • kappa_compatible: Dictionary indicating compatibility with the kappa function.

diabfunct.general_morse_np(q, De, alpha, q0)[source]

Compute the general Morse potential using NumPy.

qnp.ndarray

Array of displacements.

Defloat

Dissociation energy.

alphafloat

Range parameter.

q0float

Equilibrium bond distance.

np.ndarray

Array of potential values.

Parameters:
Return type:

ndarray

diabfunct.general_morse_tf(q, params)[source]

Compute the general Morse potential using TensorFlow.

qtf.Tensor

Tensor of displacements.

paramslist

List containing dissociation energy (De), range parameter (alpha), and equilibrium bond distance (q0).

tf.Tensor

Tensor of potential values.

Parameters:
  • q (Tensor) –

  • params (list) –

Return type:

Tensor

diabfunct.general_quartic_potential(q, omega, params)[source]

Compute the general quartic potential.

qtf.Tensor

Tensor of displacements.

omegatf.Tensor

Tensor representing the frequency of the mode.

paramslist

List containing quadratic (k2) and quartic (k3) coefficients.

tf.Tensor

Tensor of potential values.

Parameters:
  • q (Tensor) –

  • omega (Tensor) –

  • params (list) –

Return type:

Tensor

diabfunct.harmonic_oscillator(q, omega, params)[source]

Compute the harmonic oscillator potential.

qtf.Tensor

Tensor of displacements.

omegatf.Tensor

Tensor representing the frequency of the mode.

tf.Tensor

Tensor of potential values.

Parameters:
  • q (Tensor) –

  • omega (Tensor) –

  • params (list) –

Return type:

Tensor