calculate_hole_energies_gradients_nacs Subroutine

public subroutine calculate_hole_energies_gradients_nacs(p, a, b, f, occs_out, energies_out, gradients_out, nacs_out, particles, output)

calculates the Koopmann's Theorem gradient assuming that an excited state energy gradient is $$d/dR E_{i->a} = E_\text{gs} - e_i$$

Arguments

Type	Intent	Optional	Attributes		Name
type(param),	intent(in)			::	p
type(atom_set),	intent(in)			::	a(:)
type(basis),	intent(in)			::	b
type(wf_data),	intent(inout)			::	f
integer,		optional		::	occs_out(:,:)
real(kind=long),		optional		::	energies_out(:)
real(kind=long),		optional		::	gradients_out(:,:)
real(kind=long),		optional		::	nacs_out(:,:,:)
logical,	intent(in),	optional		::	particles
integer,	intent(in),	optional		::	output