From 6d7d7ccfb4420556a341dd454caaa759bb721927 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 29 Mar 2023 15:47:59 +0200 Subject: [PATCH] set the threshold_cycle to 1e-10 by default --- src/bi_ort_ints/total_twoe_pot.irp.f | 1 + src/tc_keywords/EZFIO.cfg | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/src/bi_ort_ints/total_twoe_pot.irp.f b/src/bi_ort_ints/total_twoe_pot.irp.f index 78047d1b..f5f5959a 100644 --- a/src/bi_ort_ints/total_twoe_pot.irp.f +++ b/src/bi_ort_ints/total_twoe_pot.irp.f @@ -57,6 +57,7 @@ BEGIN_PROVIDER [double precision, ao_two_e_tc_tot, (ao_num, ao_num, ao_num, ao_n PROVIDE ao_tc_sym_two_e_pot_in_map + !!! TODO :: OPENMP do j = 1, ao_num do l = 1, ao_num do i = 1, ao_num diff --git a/src/tc_keywords/EZFIO.cfg b/src/tc_keywords/EZFIO.cfg index 62b6d2bf..e65a1400 100644 --- a/src/tc_keywords/EZFIO.cfg +++ b/src/tc_keywords/EZFIO.cfg @@ -50,7 +50,7 @@ default: 1.e-5 type: Threshold doc: Thresholds to cycle the integrals with the envelop interface: ezfio,provider,ocaml -default: 1.e-15 +default: 1.e-10 [max_it_dav] type: integer