cis Module

CIS module to compute CIS excited states


Uses


Functions

public function cis_densitymatrix(b, f, state, f_occ, type) result(d)

calculates different types of cis density matrix for stateindex state state: state index 1...n typ (optional argument): 'F' for full density matrix 'P' for particle density matrix 'H' for hole density matrix 'T' for transition-density matrix

Arguments

Type IntentOptional Attributes Name
type(basis), intent(in) :: b
type(wf_data), intent(in) :: f
integer, intent(in) :: state
real(kind=long), intent(out), optional :: f_occ(size(f%lc,2))
character(len=1), intent(in), optional :: type

Return Value real(kind=long), (b%n_basis,b%n_basis)


Subroutines

public subroutine cis_procedure(p, b, f, output)

calculates cis states

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(basis), intent(in) :: b
type(wf_data), intent(inout) :: f
integer, intent(in), optional :: output