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Fix: address memory leak with single precision #4492

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merged 2 commits into from
Jun 27, 2024
Merged

Fix: address memory leak with single precision #4492

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a71c26b
fix memory leak with single precision
denghuilu Jun 26, 2024
8375896
[pre-commit.ci lite] apply automatic fixes
pre-commit-ci-lite[bot] Jun 26, 2024
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30 changes: 13 additions & 17 deletions source/module_esolver/esolver_ks_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -874,19 +874,17 @@ template <typename T, typename Device>
void ESolver_KS_PW<T, Device>::cal_force(ModuleBase::matrix& force)
{
Forces<double, Device> ff(GlobalC::ucell.nat);
if (this->__kspw_psi != nullptr)
if (this->__kspw_psi != nullptr && GlobalV::precision_flag == "single")
{
this->__kspw_psi = nullptr;
delete reinterpret_cast<psi::Psi<std::complex<double>, Device>*>(this->__kspw_psi);
}

if (this->__kspw_psi == nullptr)
{
this->__kspw_psi = GlobalV::precision_flag == "single"
? new psi::Psi<std::complex<double>, Device>(this->kspw_psi[0])
: reinterpret_cast<psi::Psi<std::complex<double>, Device>*>(this->kspw_psi);
}
// Refresh __kspw_psi
this->__kspw_psi = GlobalV::precision_flag == "single"
? new psi::Psi<std::complex<double>, Device>(this->kspw_psi[0])
: reinterpret_cast<psi::Psi<std::complex<double>, Device>*>(this->kspw_psi);

//! Calculate forces
// Calculate forces
ff.cal_force(force,
*this->pelec,
this->pw_rhod,
Expand All @@ -901,17 +899,15 @@ template <typename T, typename Device>
void ESolver_KS_PW<T, Device>::cal_stress(ModuleBase::matrix& stress)
{
Stress_PW<double, Device> ss(this->pelec);
if (this->__kspw_psi != nullptr)
if (this->__kspw_psi != nullptr && GlobalV::precision_flag == "single")
{
this->__kspw_psi = nullptr;
delete reinterpret_cast<psi::Psi<std::complex<double>, Device>*>(this->__kspw_psi);
}

if (this->__kspw_psi == nullptr)
{
this->__kspw_psi = GlobalV::precision_flag == "single"
? new psi::Psi<std::complex<double>, Device>(this->kspw_psi[0])
: reinterpret_cast<psi::Psi<std::complex<double>, Device>*>(this->kspw_psi);
}
// Refresh __kspw_psi
this->__kspw_psi = GlobalV::precision_flag == "single"
? new psi::Psi<std::complex<double>, Device>(this->kspw_psi[0])
: reinterpret_cast<psi::Psi<std::complex<double>, Device>*>(this->kspw_psi);
ss.cal_stress(stress,
GlobalC::ucell,
this->pw_rhod,
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