diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index 60c6fd9e..86da33ef 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -842,8 +842,8 @@ END_PROVIDER endif f = psi_non_ref_coef(i,s) / rho_mrcc(i,s) ! Avoid numerical instabilities - f = min(f, 10.d0) - f = max(f, -10.d0) + f = min(f,10.d0) + f = max(f,-10.d0) norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s) rho_mrcc(i,s) = f enddo diff --git a/plugins/mrcepa0/mrcepa0_general.irp.f b/plugins/mrcepa0/mrcepa0_general.irp.f index 53a0822d..4d0c41c9 100644 --- a/plugins/mrcepa0/mrcepa0_general.irp.f +++ b/plugins/mrcepa0/mrcepa0_general.irp.f @@ -76,16 +76,16 @@ subroutine run_pt2(N_st,energy) threshold_generators = 0.999d0 - N_det_generators = lambda_mrcc_pt3(0) + N_det_ref - N_det_selectors = lambda_mrcc_pt3(0) + N_det_ref + N_det_generators = lambda_mrcc_pt3(0) + N_det_selectors = lambda_mrcc_pt3(0) - psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref) - psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref) - psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:) - psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:) +! psi_det_generators(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref) +! psi_selectors(:,:,:N_det_ref) = psi_ref(:,:,:N_det_ref) +! psi_coef_generators(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:) +! psi_selectors_coef(:N_det_ref,:) = psi_ref_coef(:N_det_ref,:) - do i=N_det_ref+1,N_det_generators - j = lambda_mrcc_pt3(i-N_det_ref) + do i=1,N_det_generators + j = lambda_mrcc_pt3(i) do k=1,N_int psi_det_generators(k,1,i) = psi_non_ref(k,1,j) psi_det_generators(k,2,i) = psi_non_ref(k,2,j) @@ -133,9 +133,9 @@ subroutine run_pt2(N_st,energy) - print *, "2-3 :",pt2, pt3 + print *, "3-2 :",pt3, pt2 print *, lambda_mrcc_pt3(0), N_det, N_det_ref, psi_coef(1,1), psi_ref_coef(1,1) - pt2 = pt2 - pt3 + pt2 = pt3 - pt2 print *, 'Final step' print *, 'N_det = ', N_det