hamiltonian_vib.py File Reference

This module implements the function which creates and updates ham_vib vibronic hamiltonian object. More...

Functions
def	hamiltonian_vib.compute_Hvib
	Compute the vibronic Hamiltonian. More...
def	hamiltonian_vib.compute_H_el
	For computing electronic coupling hamiltonian H_el = <Psi_i|H|Psi_j> This function uses unity operator I = sum_i|i><i| Returns H_el in non-orthogonal basis.
def	hamiltonian_vib.force_orthogonal
	This function returns orthogonal gradients of all atoms using delta-SCF forces, non-orthogonal overlap matrix, and orthogonal transformation matrix. More...
def	hamiltonian_vib.vibronic_hamiltonian_non_orth
	This function transforms the 1- or N- electron energies matrix and the matrix of nonadiabatic couplings into the matrix of excitation energies and corresponding couplings between the considered excited Slater determinants (SD). More...
def	hamiltonian_vib.update_vibronic_hamiltonian
	This function transforms the 1- or N- electron energies matrix and the matrix of nonadiabatic couplings into the matrix of excitation energies and corresponding couplings between the considered excited Slater determinants (SD). More...

Detailed Description

This module implements the function which creates and updates ham_vib vibronic hamiltonian object.