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Feature: add energy output in lj/dp #2737

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Merged
Qianruipku merged 1 commit into from
Jul 20, 2023
Merged

Feature: add energy output in lj/dp #2737

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2 changes: 2 additions & 0 deletions source/module_esolver/esolver_dp.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -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;
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2 changes: 2 additions & 0 deletions source/module_esolver/esolver_lj.cpp
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Expand Up @@ -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)
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