Diabatic Functions Module
This module contains functions for diabatic calculations.
Functions
harmonic_oscillator()
: Computes the harmonic oscillator potential.general_quartic_potential()
: Computes the general quartic potential.general_morse_np()
: Computes the general Morse potential using NumPy.general_morse_tf()
: Computes the general Morse potential using TensorFlow.
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.
- 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