absorption Module

Module for calculating bound-bound aborption transition cross sections


Uses


Subroutines

public subroutine calc_os(p, b, f, g, os_so, tdip)

calculates the oscillator strength based on orbital energies

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(basis), intent(in) :: b
type(wf_data), intent(in) :: f
type(grid3d), intent(in) :: g
real(kind=long), intent(out), optional :: os_so(b%nr_basis,b%nr_basis)

absorption CS between MOs including factor from spin orbitals
real(kind=long), intent(out), optional :: tdip(b%nr_basis,b%nr_basis,3)

transition dipole moment matrix elements in mo space

public subroutine calc_oscillator_strength_cis(p, a, b, f, g, state_in, os, tdip)

calculates the oscillator strenght based on CIS energies

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(atom_set), intent(in) :: a(:)
type(basis), intent(in) :: b
type(wf_data), intent(in) :: f
type(grid3d), intent(in) :: g
integer, intent(in), optional :: state_in
real(kind=long), intent(out), optional :: os(size(f%e_cis)+1)
real(kind=long), intent(out), optional :: tdip(size(f%e_cis)+1,3)

public subroutine calc_oscillator_strength_ci(p, a, b, f, g)

calculates the oscillator strenght employing a CI calculation make natural orbitals

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(atom_set), intent(in) :: a(:)
type(basis), intent(in) :: b
type(wf_data), intent(inout) :: f
type(grid3d), intent(in) :: g