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NVE.cpp
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52 lines (38 loc) · 1015 Bytes
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#include "NVE.h"
#include "MD_func.h"
#include "../module_base/timer.h"
NVE::NVE(MD_parameters& MD_para_in, UnitCell_pseudo &unit_in) : Verlet(MD_para_in, unit_in){}
NVE::~NVE(){}
void NVE::setup(ModuleESolver::ESolver *p_ensolve)
{
ModuleBase::TITLE("NVE", "setup");
ModuleBase::timer::tick("NVE", "setup");
Verlet::setup(p_ensolve);
ModuleBase::timer::tick("NVE", "setup");
}
void NVE::first_half()
{
ModuleBase::TITLE("NVE", "first_half");
ModuleBase::timer::tick("NVE", "first_half");
Verlet::first_half();
ModuleBase::timer::tick("NVE", "first_half");
}
void NVE::second_half()
{
ModuleBase::TITLE("NVE", "second_half");
ModuleBase::timer::tick("NVE", "second_half");
Verlet::second_half();
ModuleBase::timer::tick("NVE", "second_half");
}
void NVE::outputMD(std::ofstream &ofs, bool cal_stress)
{
Verlet::outputMD(ofs, cal_stress);
}
void NVE::write_restart()
{
Verlet::write_restart();
}
void NVE::restart()
{
Verlet::restart();
}