diff --git a/src/ao_one_e_ints/ao_overlap.irp.f b/src/ao_one_e_ints/ao_overlap.irp.f index 11c95e42..d9061d67 100644 --- a/src/ao_one_e_ints/ao_overlap.irp.f +++ b/src/ao_one_e_ints/ao_overlap.irp.f @@ -54,6 +54,13 @@ call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1) c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i) ao_overlap(i,j) += c * overlap + if(isnan(ao_overlap(i,j)))then + print*,'i,j',i,j + print*,'l,n',l,n + print*,'c,overlap',c,overlap + print*,overlap_x,overlap_y,overlap_z + stop + endif ao_overlap_x(i,j) += c * overlap_x ao_overlap_y(i,j) += c * overlap_y ao_overlap_z(i,j) += c * overlap_z diff --git a/src/utils/one_e_integration.irp.f b/src/utils/one_e_integration.irp.f index 2c597104..cacc3bf7 100644 --- a/src/utils/one_e_integration.irp.f +++ b/src/utils/one_e_integration.irp.f @@ -15,10 +15,10 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_ call give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_p,iorder_p,alpha,& beta,power_A,power_B,A_center,B_center,dim) -! if(fact_p.lt.0.000001d0)then -! overlap_gaussian_x = 0.d0 -! return -! endif + if(fact_p.lt.1.d-20)then + overlap_gaussian_x = 0.d0 + return + endif overlap_gaussian_x = 0.d0 integer :: i