From 42dc317d89aeca72019ffed0fb0a71997d526e31 Mon Sep 17 00:00:00 2001 From: dyzheng Date: Fri, 9 Jun 2023 15:59:27 +0800 Subject: [PATCH] Revert "Refactor: output efermi in pw basis (#2604)" This reverts commit a23df8019d1417d0464c3b82d4bfdfc822ccb815. --- source/module_esolver/esolver_ks_lcao.cpp | 7 ++++--- source/module_esolver/esolver_ks_pw.cpp | 11 ++++------- 2 files changed, 8 insertions(+), 10 deletions(-) diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 67ea65062b..02892a3840 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -787,16 +787,17 @@ void ESolver_KS_LCAO::afterscf(const int istep) if (this->conv_elec) { + // xiaohui add "OUT_LEVEL", 2015-09-16 if (GlobalV::OUT_LEVEL != "m") - { GlobalV::ofs_running << std::setprecision(16); + if (GlobalV::OUT_LEVEL != "m") GlobalV::ofs_running << " EFERMI = " << this->pelec->eferm.ef * ModuleBase::Ry_to_eV << " eV" << std::endl; - } } else { GlobalV::ofs_running << " !! convergence has not been achieved @_@" << std::endl; - std::cout << " !! CONVERGENCE HAS NOT BEEN ACHIEVED !!" << std::endl; + if (GlobalV::OUT_LEVEL == "ie" || GlobalV::OUT_LEVEL == "m") // xiaohui add "m" option, 2015-09-16 + std::cout << " !! CONVERGENCE HAS NOT BEEN ACHIEVED !!" << std::endl; } #ifdef __DEEPKS diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index 03ce818b68..6f46808fcc 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -533,16 +533,13 @@ void ESolver_KS_PW::afterscf(const int istep) } if (this->conv_elec) { - if (GlobalV::OUT_LEVEL != "m") - { - GlobalV::ofs_running << std::setprecision(16); - GlobalV::ofs_running << " EFERMI = " << this->pelec->eferm.ef * ModuleBase::Ry_to_eV << " eV" << std::endl; - } + GlobalV::ofs_running << "\n charge density convergence is achieved" << std::endl; + GlobalV::ofs_running << " final etot is " << this->pelec->f_en.etot * ModuleBase::Ry_to_eV << " eV" + << std::endl; } else { - GlobalV::ofs_running << " !! convergence has not been achieved @_@" << std::endl; - std::cout << " !! CONVERGENCE HAS NOT BEEN ACHIEVED !!" << std::endl; + GlobalV::ofs_running << " convergence has NOT been achieved!" << std::endl; } if (GlobalV::OUT_LEVEL != "m")