diff --git a/plugins/Hartree_Fock/EZFIO.cfg b/plugins/Hartree_Fock/EZFIO.cfg index e3cb3673..1b8486ee 100644 --- a/plugins/Hartree_Fock/EZFIO.cfg +++ b/plugins/Hartree_Fock/EZFIO.cfg @@ -12,7 +12,7 @@ default: 200 [level_shift] type: Positive_float -doc: Energy shift on the virtual MOs +doc: Energy shift on the virtual MOs to improve SCF convergence interface: ezfio,provider,ocaml default: 0.0 diff --git a/src/Integrals_Bielec/ao_bi_integrals.irp.f b/src/Integrals_Bielec/ao_bi_integrals.irp.f index aa186454..4d1b2f95 100644 --- a/src/Integrals_Bielec/ao_bi_integrals.irp.f +++ b/src/Integrals_Bielec/ao_bi_integrals.irp.f @@ -378,8 +378,9 @@ BEGIN_PROVIDER [ logical, ao_bielec_integrals_in_map ] !$OMP DEFAULT(NONE) & !$OMP SHARED (ao_num, jl_pairs, ao_integrals_map,thresh, & !$OMP cpu_1,wall_1,lock, lmax,n_centers,ao_nucl, & - !$OMP ao_overlap_abs,ao_overlap,abort_here, & - !$OMP wall_0,progress_bar,progress_value) + !$OMP ao_overlap_abs,ao_overlap,abort_here, & + !$OMP wall_0,progress_bar,progress_value, & + !$OMP ao_bielec_integral_schwartz) allocate(buffer_i(size_buffer)) allocate(buffer_value(size_buffer)) @@ -418,6 +419,9 @@ IRP_ENDIF if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then cycle endif + if (ao_bielec_integral_schwartz(i,k)*ao_bielec_integral_schwartz(j,l) < thresh ) then + cycle + endif !DIR$ FORCEINLINE integral = ao_bielec_integral(i,k,j,l) if (abs(integral) < thresh) then