extract_molcas_2_rdm_index Subroutine

  1. guga_rdm.F90
  2. guga_rdm
  3. extract_molcas_2_rdm_index

public pure subroutine extract_molcas_2_rdm_index(pqrs, p, q, r, s, pq_out, rs_out)

Arguments

Type IntentOptional Attributes Name
integer, intent(in) :: pqrs
integer, intent(out) :: p
integer, intent(out) :: q
integer, intent(out) :: r
integer, intent(out) :: s
integer, intent(out), optional :: pq_out
integer, intent(out), optional :: rs_out

Contents

Source Code

extract_molcas_2_rdm_index

Source Code

    pure subroutine extract_molcas_2_rdm_index(pqrs, p, q, r, s, pq_out, rs_out)
        ! function using the molcas 2 rdm index convention
        integer, intent(in) :: pqrs
        integer, intent(out) :: p, q, r, s
        integer, intent(out), optional :: pq_out, rs_out

        integer :: pq, rs

        call extract_molcas_1_rdm_index(pqrs, pq, rs)

        call extract_molcas_1_rdm_index(pq, p, q)
        call extract_molcas_1_rdm_index(rs, r, s)

        if (present(pq_out)) pq_out = pq
        if (present(rs_out)) rs_out = rs

    end subroutine extract_molcas_2_rdm_index