diff --git a/src/casscf/get_energy.irp.f b/src/casscf/get_energy.irp.f new file mode 100644 index 00000000..a7b53f13 --- /dev/null +++ b/src/casscf/get_energy.irp.f @@ -0,0 +1,21 @@ +program print_2rdm + implicit none + read_wf = .True. + touch read_wf + integer :: i,j,k,l + double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral + thr = 1.d-10 + + accu = 0.d0 + do l = 1, mo_num + do k = 1, mo_num + do j = 1, mo_num + do i = 1, mo_num + integral = get_two_e_integral(i,j,k,l,mo_integrals_map) + accu(1) += act_two_rdm_spin_trace_mo(i,j,k,l) * integral + enddo + enddo + enddo + enddo + print*,'accu = ',accu(1) +end