diff --git a/data/ezfio_defaults b/data/ezfio_defaults index 1ddcf455..1de27eff 100644 --- a/data/ezfio_defaults +++ b/data/ezfio_defaults @@ -3,8 +3,8 @@ bielec_integrals read_mo_integrals False write_ao_integrals False write_mo_integrals False - threshold_ao 1.e-12 - threshold_mo 1.e-12 + threshold_ao 1.e-15 + threshold_mo 1.e-15 direct False cis_dressed diff --git a/src/BiInts/ao_bi_integrals.irp.f b/src/BiInts/ao_bi_integrals.irp.f index 3093243b..a3a83d8e 100644 --- a/src/BiInts/ao_bi_integrals.irp.f +++ b/src/BiInts/ao_bi_integrals.irp.f @@ -25,7 +25,7 @@ double precision function ao_bielec_integral(i,j,k,l) num_l = ao_nucl(l) ao_bielec_integral = 0.d0 double precision :: thresh - thresh = ao_integrals_threshold +! thresh = ao_integrals_threshold if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then do p = 1, 3 @@ -80,9 +80,9 @@ double precision function ao_bielec_integral(i,j,k,l) P_new,P_center,fact_p,pp,p_inv,iorder_p, & Q_new,Q_center,fact_q,qq,q_inv,iorder_q) ao_bielec_integral += coef4 * integral - if (abs(integral) < thresh) then - exit - endif +! if (abs(integral) < thresh) then +! exit +! endif do_r = .True. do_q = .True. do_p = .True. @@ -123,9 +123,9 @@ double precision function ao_bielec_integral(i,j,k,l) I_power(2),J_power(2),K_power(2),L_power(2), & I_power(3),J_power(3),K_power(3),L_power(3)) ao_bielec_integral += coef4 * integral - if (abs(integral) < thresh) then - exit - endif +! if (abs(integral) < thresh) then +! exit +! endif do_r = .True. do_q = .True. do_p = .True. diff --git a/src/Hartree_Fock/ref_bitmask.irp.f b/src/Hartree_Fock/ref_bitmask.irp.f index c93b8b34..5f0e3995 100644 --- a/src/Hartree_Fock/ref_bitmask.irp.f +++ b/src/Hartree_Fock/ref_bitmask.irp.f @@ -55,12 +55,7 @@ END_PROVIDER ! Energy of the reference bitmask used in Slater rules END_DOC - integer :: occ(N_int*bit_kind_size,2) integer :: i,j - double precision :: ni,nj - - call bitstring_to_list(ref_bitmask(1,1), occ(1,1), i, N_int) - call bitstring_to_list(ref_bitmask(1,2), occ(1,2), i, N_int) ref_bitmask_energy = 0.d0