diff --git a/src/ao_many_one_e_ints/listj1b.irp.f b/src/ao_many_one_e_ints/listj1b.irp.f index c06d64bb..93ac459e 100644 --- a/src/ao_many_one_e_ints/listj1b.irp.f +++ b/src/ao_many_one_e_ints/listj1b.irp.f @@ -336,7 +336,8 @@ END_PROVIDER r2 = dx*dx + dy*dy + dz*dz ii = ii + 1 - List_all_comb_b3_coef( ii) = dexp(-tmp1*tmp2*tmp4*r2) + ! x 2 to avoid doing integrals twice + List_all_comb_b3_coef( ii) = 2.d0 * dexp(-tmp1*tmp2*tmp4*r2) List_all_comb_b3_expo( ii) = tmp3 List_all_comb_b3_cent(1,ii) = tmp4 * (tmp1 * xi + tmp2 * xj) List_all_comb_b3_cent(2,ii) = tmp4 * (tmp1 * yi + tmp2 * yj) diff --git a/src/non_h_ints_mu/debug_fit.irp.f b/src/non_h_ints_mu/debug_fit.irp.f index 547fd198..146028d5 100644 --- a/src/non_h_ints_mu/debug_fit.irp.f +++ b/src/non_h_ints_mu/debug_fit.irp.f @@ -266,6 +266,8 @@ subroutine test_list_b3() acc_ij = dabs(i_exc - i_num) if(acc_ij .gt. eps_ij) then print *, ' problem in list_b3 on', ipoint + print *, ' r = ', r + print *, ' r2 = ', r(1)*r(1) + r(2)*r(2) + r(3)*r(3) print *, ' analyt = ', i_exc print *, ' numeri = ', i_num print *, ' diff = ', acc_ij diff --git a/src/non_h_ints_mu/grad_squared.irp.f b/src/non_h_ints_mu/grad_squared.irp.f index debca4ce..3f1a9bf5 100644 --- a/src/non_h_ints_mu/grad_squared.irp.f +++ b/src/non_h_ints_mu/grad_squared.irp.f @@ -405,6 +405,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao if(((j1b_type .eq. 3) .or. (j1b_type .eq. 4)) .and. use_ipp) then + print*, " going through Manu's IPP" + ! an additional term is added here directly instead of ! being added in int2_grad1_u12_square_ao for performance ! note that the factor diff --git a/src/tc_keywords/EZFIO.cfg b/src/tc_keywords/EZFIO.cfg index c2d1a048..3a26a6eb 100644 --- a/src/tc_keywords/EZFIO.cfg +++ b/src/tc_keywords/EZFIO.cfg @@ -222,7 +222,7 @@ default: True [use_ipp] type: logical -doc: If |true|, use Manu IPP for j1b_type=3,4 +doc: If |true|, use Manu IPP interface: ezfio,provider,ocaml default: True