morsefit.morse module

Defines utility functions for the Morse potential

morsefit.morse.morse_d_a(r, mp)

Compute the partial derivative of Morse energy wrt \(a\).

morsefit.morse.morse_d_de(r, mp)

Compute the partial derivative of Morse energy wrt \(D_e\).

morsefit.morse.morse_d_r0(r, mp)

Compute the partial derivative of Morse energy wrt \(r_0\).

morsefit.morse.morse_e(r, mp)

Compute the energy according to Morse potential

Parameters:

• r (float) – The distance between atoms.
• mp – An iterator, mostly a numpy 1-D array, holding the \(D_e\), \(a\), and \(r_0\) parameters for the Morse potential.

Returns:

The energy according to the Morse potential.

Return type:

float