diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 79d139cf..466927a9 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -856,24 +856,20 @@ END_PROVIDER f = 1.d0/norm ! f now contains 1/ - norm = 1.d0 - do i=1,N_det_ref - norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s) + norm = 0.d0 + do i=1,N_det_non_ref + norm = norm + psi_non_ref_coef(i,s)*psi_non_ref_coef(i,s) enddo ! norm now contains f = dsqrt(f*norm) ! f normalises T.Psi_0 such that (1+T)|Psi> is normalized - norm = norm*f print *, 'norm of |T Psi_0> = ', dsqrt(norm) + norm = norm*f if (dsqrt(norm) > 1.d0) then stop 'Error : Norm of the SD larger than the norm of the reference.' endif - do i=1,N_det_ref - norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s) - enddo - do i=1,N_det_non_ref rho_mrcc(i,s) = rho_mrcc(i,s) * f enddo