From 44f3c8438b4ef9b0302b4024fcd26b6cbc278090 Mon Sep 17 00:00:00 2001 From: haochong zhang Date: Wed, 16 Sep 2026 17:49:44 +0800 Subject: [PATCH] Output a screen notice when calculating EXX force/stress In hybrid-functional (e.g. HSE) calculations with force/stress, Exx_LRI::cal_exx_force/cal_exx_stress can dominate the runtime while producing no screen output, leaving users with the impression that the program is stuck after SCF finishes. Print a NOTICE line on screen before the EXX force/stress computation in LCAO_domain::cal_exx_fs, following the existing std::cout notice style in ESolver_KS_LCAO. Screen-only output keeps the PR-level global dependency budget non-increasing. Closes deepmodeling/abacus-develop#6595 --- source/source_lcao/force_stress_terms.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/source/source_lcao/force_stress_terms.cpp b/source/source_lcao/force_stress_terms.cpp index 6bdd923226..e16cc2c6d5 100644 --- a/source/source_lcao/force_stress_terms.cpp +++ b/source/source_lcao/force_stress_terms.cpp @@ -1,5 +1,7 @@ #include "force_stress_terms.h" +#include + #include "source_base/parallel_reduce.h" #include "source_base/timer.h" #include "source_base/tool_quit.h" @@ -136,6 +138,10 @@ void cal_exx_fs(const UnitCell& ucell, if (cal_exx) { + if (isforce || isstress) + { + std::cout << " >> NOTICE: calculating EXX force/stress, which may be time-consuming" << std::endl; + } if (isforce) { if (real_number)