hamiltonian_el.py File Reference

This module defines the functions that return time-averaged energy and the Non-Adiabatic couplings (NACs). More...

Functions
def	hamiltonian_el.compute_nac_sd
	Finds the keywords and their patterns and extracts the parameters. More...
def	hamiltonian_el.NAC
	Finds the keywords and their patterns and extracts the parameters. More...
def	hamiltonian_el.average_E
	Finds the keywords and their patterns and extracts the parameters. More...
def	hamiltonian_el.average_S
	Finds the keywords and their patterns and extracts the parameters. More...

Detailed Description

This module defines the functions that return time-averaged energy and the Non-Adiabatic couplings (NACs).