From 2f67672d536748feeaf2466dedd174b032d9a944 Mon Sep 17 00:00:00 2001 From: YuLiu98 Date: Wed, 19 Jul 2023 22:21:57 +0800 Subject: [PATCH] Feature: add energy output in lj/dp --- source/module_esolver/esolver_dp.cpp | 2 ++ source/module_esolver/esolver_lj.cpp | 2 ++ 2 files changed, 4 insertions(+) diff --git a/source/module_esolver/esolver_dp.cpp b/source/module_esolver/esolver_dp.cpp index 114486d0f61..ee3d6b49999 100644 --- a/source/module_esolver/esolver_dp.cpp +++ b/source/module_esolver/esolver_dp.cpp @@ -94,6 +94,8 @@ namespace ModuleESolver dp.compute(dp_potential, f, v, coord, atype, cell); dp_potential /= ModuleBase::Ry_to_eV; + GlobalV::ofs_running << " final etot is " << std::setprecision(11) << dp_potential * ModuleBase::Ry_to_eV + << " eV" << std::endl; const double fact_f = ModuleBase::Ry_to_eV * ModuleBase::ANGSTROM_AU; const double fact_v = ucell.omega * ModuleBase::Ry_to_eV; diff --git a/source/module_esolver/esolver_lj.cpp b/source/module_esolver/esolver_lj.cpp index 0ed107f9c69..14d56fc36f9 100644 --- a/source/module_esolver/esolver_lj.cpp +++ b/source/module_esolver/esolver_lj.cpp @@ -69,6 +69,8 @@ namespace ModuleESolver } lj_potential /= 2.0; + GlobalV::ofs_running << " final etot is " << std::setprecision(11) << lj_potential * ModuleBase::Ry_to_eV + << " eV" << std::endl; // Post treatment for virial for (int i = 0; i < 3; ++i)