From 910cffee7a996c54988e40d700184f8853ec59b1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 21 Mar 2025 23:36:07 +0100 Subject: [PATCH] Fixed integrals broken in 854b9177 --- external/ezfio | 2 +- external/irpf90 | 2 +- src/ao_two_e_ints/two_e_integrals.irp.f | 15 +++------------ 3 files changed, 5 insertions(+), 14 deletions(-) diff --git a/external/ezfio b/external/ezfio index d02132ea..dba01c4f 160000 --- a/external/ezfio +++ b/external/ezfio @@ -1 +1 @@ -Subproject commit d02132ea79217c16fd24242e8f8b8a6c3ff68091 +Subproject commit dba01c4fe0ff7b84c5ecfb1c7c77ec68781311b3 diff --git a/external/irpf90 b/external/irpf90 index 43160c60..4ab1b175 160000 --- a/external/irpf90 +++ b/external/irpf90 @@ -1 +1 @@ -Subproject commit 43160c60d88d9f61fb97cc0b35477c8eb0df862b +Subproject commit 4ab1b175fc7ed0d96c1912f13dc53579b24157a6 diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f index a04eae69..1cb7617e 100644 --- a/src/ao_two_e_ints/two_e_integrals.irp.f +++ b/src/ao_two_e_ints/two_e_integrals.irp.f @@ -649,20 +649,11 @@ double precision function general_primitive_integral(dim, & ! call multiply_poly(d_poly ,n_pt_tmp ,Iz_pol,n_Iz,d1,n_pt_out) if (ior(n_pt_tmp,n_Iz) >= 0) then ! Bottleneck here - if (ic > ib) then - do ib=0,n_pt_tmp - d1(ib:) = d1(ib:) + Iz_pol(:) * d_poly(ib) - enddo - else + do ib=0,n_pt_tmp do ic = 0,n_Iz - d1(ic:) = d1(ic:) + Iz_pol(ic) * d_poly(:) + d1(ib+ic) = d1(ib+ic) + Iz_pol(ic) * d_poly(ib) enddo - endif -! do ib=0,n_pt_tmp -! do ic = 0,n_Iz -! d1(ib+ic) = d1(ib+ic) + Iz_pol(ic) * d_poly(ib) -! enddo -! enddo + enddo do n_pt_out = n_pt_tmp+n_Iz, 0, -1 if (d1(n_pt_out) /= 0.d0) exit