diff --git a/plugins/MRCC_Utils/mrcc_utils.irp.f b/plugins/MRCC_Utils/mrcc_utils.irp.f index f5fb2ba6..7f53657c 100644 --- a/plugins/MRCC_Utils/mrcc_utils.irp.f +++ b/plugins/MRCC_Utils/mrcc_utils.irp.f @@ -33,6 +33,7 @@ END_PROVIDER if (ihpsi_current(k) == 0.d0) then ihpsi_current(k) = 1.d-32 endif +! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k) lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) ) lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then diff --git a/plugins/QmcChem/e_curve_qmc.irp.f b/plugins/QmcChem/e_curve_qmc.irp.f index d45624a0..169db84e 100644 --- a/plugins/QmcChem/e_curve_qmc.irp.f +++ b/plugins/QmcChem/e_curve_qmc.irp.f @@ -5,6 +5,8 @@ program e_curve double precision :: norm, E, hij, num, ci, cj integer, allocatable :: iorder(:) double precision , allocatable :: norm_sort(:) + PROVIDE mo_bielec_integrals_in_map + nab = n_det_alpha_unique+n_det_beta_unique allocate ( norm_sort(0:nab), iorder(0:nab) )