diff --git a/src/tools/print_wf.irp.f b/src/tools/print_wf.irp.f index 7e51caaf..64eb1a1f 100644 --- a/src/tools/print_wf.irp.f +++ b/src/tools/print_wf.irp.f @@ -32,8 +32,9 @@ subroutine routine double precision :: norm_mono_a,norm_mono_b double precision :: norm_mono_a_2,norm_mono_b_2 double precision :: norm_mono_a_pert_2,norm_mono_b_pert_2 - double precision :: norm_mono_a_pert,norm_mono_b_pert + double precision :: norm_mono_a_pert,norm_mono_b_pert,norm_double_1 double precision :: delta_e,coef_2_2 + norm_mono_a = 0.d0 norm_mono_b = 0.d0 norm_mono_a_2 = 0.d0 @@ -42,6 +43,7 @@ subroutine routine norm_mono_b_pert = 0.d0 norm_mono_a_pert_2 = 0.d0 norm_mono_b_pert_2 = 0.d0 + norm_double_1 = 0.d0 do i = 1, min(N_det_print_wf,N_det) print*,'' print*,'i = ',i @@ -93,6 +95,7 @@ subroutine routine print*,'h1,p1 = ',h1,p1 print*,'s2',s2 print*,'h2,p2 = ',h2,p2 + norm_double_1 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1)) endif print*,' = ',hij @@ -109,6 +112,7 @@ subroutine routine print*,'' print*,'L1 norm of mono alpha = ',norm_mono_a print*,'L1 norm of mono beta = ',norm_mono_b + print*,'L1 norm of double exc = ',norm_double_1 print*, '---' print*,'L2 norm of mono alpha = ',norm_mono_a_2 print*,'L2 norm of mono beta = ',norm_mono_b_2