hamiltonians Module Reference

This module contains the necessary subroutines and functions to deal with Hamiltonians in the diabatic basis and will be extended in a future version to deal with adiabatic basis. More...

Functions/Subroutines
subroutine	initialize_hel
	Allocates the electronic (system) Hamiltonian to be a matrix of size nstate X nstate. More...
subroutine	read_hel
	Reads the input electronic (or system) Hamiltonian from a file called "hel.in". More...
subroutine	finalize_hel
	Deallocates the electronic (system) Hamiltonian. More...
real(dp) function, dimension(nstate, nstate)	diabatic_bilinear_coupling_hamiltonian (x_b, coupling_matrix)
	Takes the bath position and uses electronic hamiltonian to calculate hel + V(x_bath) including the harmonic potential energy of the bath. More...

Variables
real(dp), dimension(:,:), allocatable	hel

Detailed Description

This module contains the necessary subroutines and functions to deal with Hamiltonians in the diabatic basis and will be extended in a future version to deal with adiabatic basis.

Function/Subroutine Documentation

diabatic_bilinear_coupling_hamiltonian()

real(dp) function, dimension(nstate, nstate) hamiltonians::diabatic_bilinear_coupling_hamiltonian	(	real(dp), dimension(:), intent(in)	x_b,
		real(dp), dimension(:,:), intent(in)	coupling_matrix
	)

Takes the bath position and uses electronic hamiltonian to calculate hel + V(x_bath) including the harmonic potential energy of the bath.

finalize_hel()

subroutine hamiltonians::finalize_hel

(

)

Deallocates the electronic (system) Hamiltonian.

initialize_hel()

subroutine hamiltonians::initialize_hel

(

)

Allocates the electronic (system) Hamiltonian to be a matrix of size nstate X nstate.

read_hel()

subroutine hamiltonians::read_hel

(

)

Reads the input electronic (or system) Hamiltonian from a file called "hel.in".

Variable Documentation

hel

real(dp), dimension(:,:), allocatable hamiltonians::hel