From 5e732b0f616cc8f7e820963ac14f9d3a9edc060d Mon Sep 17 00:00:00 2001 From: Pierre Loos Date: Thu, 23 May 2019 16:06:37 +0200 Subject: [PATCH 1/2] modified stuffs --- src/ao_two_e_ints/map_integrals.irp.f | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/ao_two_e_ints/map_integrals.irp.f b/src/ao_two_e_ints/map_integrals.irp.f index c6b01b07..9e729cd4 100644 --- a/src/ao_two_e_ints/map_integrals.irp.f +++ b/src/ao_two_e_ints/map_integrals.irp.f @@ -328,11 +328,12 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s use map_module implicit none BEGIN_DOC - ! Gets multiple AO bi-electronic integral from the AO map . + ! Gets multiple AO two-electron integrals from the AO map . ! All non-zero i are retrieved for j,k,l fixed. END_DOC double precision, intent(in) :: thresh - integer, intent(in) :: j,l, n_list,list(2,sze_max),sze_max + integer, intent(in) :: sze_max + integer, intent(in) :: j,l, n_list,list(2,sze_max) real(integral_kind), intent(out) :: out_val(sze_max) integer, intent(out) :: out_val_index(2,sze_max),non_zero_int From 6584a0c707207d288ae290c01c13a8694a91f108 Mon Sep 17 00:00:00 2001 From: Barthelemy Pradines LCT Date: Mon, 27 May 2019 15:17:10 +0200 Subject: [PATCH 2/2] added missing dependency inao_two_e_erf_ints/two_e_integrals_erf.irp.f --- src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f | 2 ++ 1 file changed, 2 insertions(+) diff --git a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f index 4433690f..97debfab 100644 --- a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f +++ b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f @@ -15,6 +15,8 @@ double precision function ao_two_e_integral_erf(i,j,k,l) double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq integer :: iorder_p(3), iorder_q(3) double precision :: ao_two_e_integral_schwartz_accel_erf + + provide mu_erf if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then ao_two_e_integral_erf = ao_two_e_integral_schwartz_accel_erf(i,j,k,l)