prepare_independent_pairs Subroutine

public subroutine prepare_independent_pairs(p, f, pairs, irrep)

fills the structure indep_mo_pairs containing pairs of mos forming independent SCF optimization parameters

Arguments

Type IntentOptional Attributes Name
type(param), intent(in) :: p
type(wf_data), intent(in) :: f
type(indep_mo_pair), intent(out), allocatable :: pairs(:)
integer, intent(in), optional :: irrep(:)