From bc068651b40d6906f39fe6bd318b8cc1eeac64b2 Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Tue, 6 Jun 2023 10:57:24 +0800 Subject: [PATCH] Refactor: output efermi in pw basis --- source/module_esolver/esolver_ks_lcao.cpp | 7 +++---- source/module_esolver/esolver_ks_pw.cpp | 11 +++++++---- 2 files changed, 10 insertions(+), 8 deletions(-) diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 02892a3840..67ea65062b 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -787,17 +787,16 @@ 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; - 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; + 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 6f46808fcc..03ce818b68 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -533,13 +533,16 @@ void ESolver_KS_PW::afterscf(const int istep) } if (this->conv_elec) { - 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; + 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; + } } else { - GlobalV::ofs_running << " convergence has NOT been achieved!" << std::endl; + GlobalV::ofs_running << " !! convergence has not been achieved @_@" << std::endl; + std::cout << " !! CONVERGENCE HAS NOT BEEN ACHIEVED !!" << std::endl; } if (GlobalV::OUT_LEVEL != "m")