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Fix: Plug memory leak in dav_subspace #6532

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Merged
merged 2 commits into from
Sep 25, 2025
Merged

Fix: Plug memory leak in dav_subspace #6532

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867c546
Plug memory leak in dav_subspace destructor
Cstandardlib Sep 24, 2025
13f58ff
Rename hphi and sphi to hpsi and spsi
Cstandardlib Sep 24, 2025
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63 changes: 32 additions & 31 deletions source/source_hsolver/diago_dav_subspace.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -51,12 +51,12 @@ Diago_DavSubspace<T, Device>::Diago_DavSubspace(const std::vector<Real>& precond
setmem_complex_op()(this->psi_in_iter, 0, this->nbase_x * this->dim);

// the product of H and psi in the reduced psi set
resmem_complex_op()(this->hphi, this->nbase_x * this->dim, "DAV::hphi");
setmem_complex_op()(this->hphi, 0, this->nbase_x * this->dim);
resmem_complex_op()(this->hpsi, this->nbase_x * this->dim, "DAV::hpsi");
setmem_complex_op()(this->hpsi, 0, this->nbase_x * this->dim);

// the product of S and psi in the reduced psi set
resmem_complex_op()(this->sphi, this->nbase_x * this->dim, "DAV::sphi");
setmem_complex_op()(this->sphi, 0, this->nbase_x * this->dim);
resmem_complex_op()(this->spsi, this->nbase_x * this->dim, "DAV::spsi");
setmem_complex_op()(this->spsi, 0, this->nbase_x * this->dim);

// Hamiltonian on the reduced psi set
resmem_complex_op()(this->hcc, this->nbase_x * this->nbase_x, "DAV::hcc");
Expand Down Expand Up @@ -87,7 +87,8 @@ Diago_DavSubspace<T, Device>::~Diago_DavSubspace()
{
delmem_complex_op()(this->psi_in_iter);

delmem_complex_op()(this->hphi);
delmem_complex_op()(this->hpsi);
delmem_complex_op()(this->spsi);
delmem_complex_op()(this->hcc);
delmem_complex_op()(this->scc);
delmem_complex_op()(this->vcc);
Expand Down Expand Up @@ -137,14 +138,14 @@ int Diago_DavSubspace<T, Device>::diag_once(const HPsiFunc& hpsi_func,

// compute h*psi_in_iter
// NOTE: bands after the first n_band should yield zero
// hphi[:, 0:nbase_x] = H * psi_in_iter[:, 0:nbase_x]
hpsi_func(this->psi_in_iter, this->hphi, this->dim, this->notconv);
// hpsi[:, 0:nbase_x] = H * psi_in_iter[:, 0:nbase_x]
hpsi_func(this->psi_in_iter, this->hpsi, this->dim, this->notconv);

// compute s*psi_in_iter
// sphi[:, 0:nbase_x] = S * psi_in_iter[:, 0:nbase_x]
spsi_func(this->psi_in_iter, this->sphi, this->dim, this->notconv);
// spsi[:, 0:nbase_x] = S * psi_in_iter[:, 0:nbase_x]
spsi_func(this->psi_in_iter, this->spsi, this->dim, this->notconv);

this->cal_elem(this->dim, nbase, this->notconv, this->psi_in_iter, this->sphi, this->hphi, this->hcc, this->scc);
this->cal_elem(this->dim, nbase, this->notconv, this->psi_in_iter, this->spsi, this->hpsi, this->hcc, this->scc);

this->diag_zhegvx(nbase, this->notconv, this->hcc, this->scc, this->nbase_x, &eigenvalue_iter, this->vcc);

Expand All @@ -167,8 +168,8 @@ int Diago_DavSubspace<T, Device>::diag_once(const HPsiFunc& hpsi_func,
nbase,
this->notconv,
this->psi_in_iter,
this->hphi,
this->sphi,
this->hpsi,
this->spsi,
this->vcc,
unconv.data(),
&eigenvalue_iter);
Expand All @@ -177,8 +178,8 @@ int Diago_DavSubspace<T, Device>::diag_once(const HPsiFunc& hpsi_func,
nbase,
this->notconv,
this->psi_in_iter,
this->sphi,
this->hphi,
this->spsi,
this->hpsi,
this->hcc,
this->scc);

Expand Down Expand Up @@ -251,8 +252,8 @@ int Diago_DavSubspace<T, Device>::diag_once(const HPsiFunc& hpsi_func,
nbase,
eigenvalue_in_hsolver,
this->psi_in_iter,
this->hphi,
this->sphi,
this->hpsi,
this->spsi,
this->hcc,
this->scc,
this->vcc);
Expand All @@ -275,7 +276,7 @@ void Diago_DavSubspace<T, Device>::cal_grad(const HPsiFunc& hpsi_func,
const int& nbase,
const int& notconv,
T* psi_iter,
T* hphi,
T* hpsi,
T* spsi,
T* vcc,
const int* unconv,
Expand Down Expand Up @@ -303,7 +304,7 @@ void Diago_DavSubspace<T, Device>::cal_grad(const HPsiFunc& hpsi_func,
notconv,
nbase,
this->one,
hphi,
hpsi,
this->dim,
vcc,
this->nbase_x,
Expand Down Expand Up @@ -333,7 +334,7 @@ void Diago_DavSubspace<T, Device>::cal_grad(const HPsiFunc& hpsi_func,
notconv,
nbase,
this->one,
sphi,
spsi,
this->dim,
vcc,
this->nbase_x,
Expand Down Expand Up @@ -392,8 +393,8 @@ void Diago_DavSubspace<T, Device>::cal_grad(const HPsiFunc& hpsi_func,

// update hpsi[:, nbase:nbase+notconv]
// hpsi[:, nbase:nbase+notconv] = H * psi_iter[:, nbase:nbase+notconv]
hpsi_func(psi_iter + nbase * dim, hphi + nbase * this->dim, this->dim, notconv);
spsi_func(psi_iter + nbase * dim, sphi + nbase * this->dim, this->dim, notconv);
hpsi_func(psi_iter + nbase * dim, hpsi + nbase * this->dim, this->dim, notconv);
spsi_func(psi_iter + nbase * dim, spsi + nbase * this->dim, this->dim, notconv);

ModuleBase::timer::tick("Diago_DavSubspace", "cal_grad");
return;
Expand All @@ -405,7 +406,7 @@ void Diago_DavSubspace<T, Device>::cal_elem(const int& dim,
const int& notconv,
const T* psi_iter,
const T* spsi,
const T* hphi,
const T* hpsi,
T* hcc,
T* scc)
{
Expand All @@ -424,7 +425,7 @@ void Diago_DavSubspace<T, Device>::cal_elem(const int& dim,
this->one,
psi_iter,
this->dim,
&hphi[nbase * this->dim],
&hpsi[nbase * this->dim],
this->dim,
this->zero,
&hcc[nbase * this->nbase_x],
Expand Down Expand Up @@ -659,8 +660,8 @@ void Diago_DavSubspace<T, Device>::refresh(const int& dim,
const Real* eigenvalue_in_hsolver,
// const psi::Psi<T, Device>& psi,
T* psi_iter,
T* hphi,
T* sphi,
T* hpsi,
T* spsi,
T* hcc,
T* scc,
T* vcc)
Expand All @@ -678,16 +679,16 @@ void Diago_DavSubspace<T, Device>::refresh(const int& dim,
nband,
nbase,
this->one,
this->hphi,
this->hpsi,
this->dim,
this->vcc,
this->nbase_x,
this->zero,
psi_iter + nband * this->dim,
this->dim);

// update hphi
syncmem_complex_op()(hphi, psi_iter + nband * this->dim, this->dim * nband);
// update hpsi
syncmem_complex_op()(hpsi, psi_iter + nband * this->dim, this->dim * nband);

#ifdef __DSP
ModuleBase::gemm_op_mt<T, Device>()
Expand All @@ -700,16 +701,16 @@ void Diago_DavSubspace<T, Device>::refresh(const int& dim,
nband,
nbase,
this->one,
this->sphi,
this->spsi,
this->dim,
this->vcc,
this->nbase_x,
this->zero,
psi_iter + nband * this->dim,
this->dim);

// update sphi
syncmem_complex_op()(sphi, psi_iter + nband * this->dim, this->dim * nband);
// update spsi
syncmem_complex_op()(spsi, psi_iter + nband * this->dim, this->dim * nband);

nbase = nband;

Expand Down
14 changes: 7 additions & 7 deletions source/source_hsolver/diago_dav_subspace.h
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Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -80,10 +80,10 @@ class Diago_DavSubspace
T* psi_in_iter = nullptr;

/// the product of H and psi in the reduced basis set
T* hphi = nullptr;
T* hpsi = nullptr;

/// the product of S and psi in the reduced basis set
T* sphi = nullptr;
T* spsi = nullptr;

/// Hamiltonian on the reduced basis
T* hcc = nullptr;
Expand All @@ -108,7 +108,7 @@ class Diago_DavSubspace
const int& nbase,
const int& notconv,
T* psi_iter,
T* hphi,
T* hpsi,
T* spsi,
T* vcc,
const int* unconv,
Expand All @@ -118,8 +118,8 @@ class Diago_DavSubspace
int& nbase,
const int& notconv,
const T* psi_iter,
const T* sphi,
const T* hphi,
const T* spsi,
const T* hpsi,
T* hcc,
T* scc);

Expand All @@ -128,8 +128,8 @@ class Diago_DavSubspace
int& nbase,
const Real* eigenvalue,
T* psi_iter,
T* hphi,
T* sphi,
T* hpsi,
T* spsi,
T* hcc,
T* scc,
T* vcc);
Expand Down
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