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Refactor: Use a unified hpsi_func/spsi_func for all ks_solvers #7002

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Merged
mohanchen merged 2 commits into from
Mar 9, 2026
Merged

Refactor: Use a unified hpsi_func/spsi_func for all ks_solvers #7002

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53b33b7
Use a unified hpsi_func/spsi_func for all ks_solvers
Cstandardlib Mar 8, 2026
b4853c2
Merge branch 'develop' into refactor/hsolver-func
Cstandardlib Mar 9, 2026
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118 changes: 29 additions & 89 deletions source/source_hsolver/hsolver_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -249,6 +249,18 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,

const int cur_nbasis = psi.get_current_nbas();

// Shared matrix-blockvector operators used by all iterative solvers.
auto hpsi_func = [hm, cur_nbasis](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) {
auto psi_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, cur_nbasis);
psi::Range bands_range(true, 0, 0, nvec - 1);
using hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info;
hpsi_info info(&psi_wrapper, bands_range, hpsi_out);
hm->ops->hPsi(info);
};
auto spsi_func = [hm](const T* psi_in, T* spsi_out, const int ld_psi, const int nvec) {
hm->sPsi(psi_in, spsi_out, ld_psi, ld_psi, nvec);
};

if (this->method == "cg")
{
// wrap the subspace_func into a lambda function
Expand All @@ -272,28 +284,6 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
this->diag_iter_max,
this->nproc_in_pool);

// wrap the hpsi_func and spsi_func into lambda functions
auto hpsi_func = [hm, cur_nbasis](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) {
auto psi_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, cur_nbasis);
psi::Range all_bands_range(true, 0, 0, nvec - 1);
using hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info;
hpsi_info info(&psi_wrapper, all_bands_range, hpsi_out);
hm->ops->hPsi(info);
};
auto spsi_func = [this, hm](T* psi_in, T* spsi_out, const int ld_psi, const int nvec) {
if (this->use_uspp)
{
hm->sPsi(psi_in, spsi_out, ld_psi, ld_psi, nvec);
}
else
{
base_device::memory::synchronize_memory_op<T, Device, Device>()(
spsi_out,
psi_in,
static_cast<size_t>(nvec) * static_cast<size_t>(ld_psi));
}
};

DiagoIterAssist<T, Device>::avg_iter += static_cast<double>(
cg.diag(hpsi_func,
spsi_func,
Expand All @@ -313,42 +303,14 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
const int nband_l = psi.get_nbands();
const int nbasis = psi.get_nbasis();
const int ndim = psi.get_current_ngk();
// hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec
auto hpsi_func = [hm, cur_nbasis](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) {

// Convert "pointer data stucture" to a psi::Psi object
auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, cur_nbasis);

psi::Range bands_range(true, 0, 0, nvec - 1);

using hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info;
hpsi_info info(&psi_iter_wrapper, bands_range, hpsi_out);
hm->ops->hPsi(info);
};
DiagoBPCG<T, Device> bpcg(pre_condition.data());
bpcg.init_iter(PARAM.inp.nbands, nband_l, nbasis, ndim);
bpcg.diag(hpsi_func, psi.get_pointer(), eigenvalue, this->ethr_band);
}
else if (this->method == "dav_subspace")
{
// hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec
auto hpsi_func = [hm, cur_nbasis](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) {

// Convert "pointer data stucture" to a psi::Psi object
auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, cur_nbasis);

psi::Range bands_range(true, 0, 0, nvec - 1);

using hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info;
hpsi_info info(&psi_iter_wrapper, bands_range, hpsi_out);
hm->ops->hPsi(info);
};
bool scf = this->calculation_type == "nscf" ? false : true;

auto spsi_func = [hm](T* psi_in, T* spsi_out, const int ld_psi, const int nvec) {
hm->sPsi(psi_in, spsi_out, ld_psi, ld_psi, nvec);
};

Diago_DavSubspace<T, Device> dav_subspace(pre_condition,
psi.get_nbands(),
psi.get_k_first() ? psi.get_current_ngk()
Expand All @@ -361,8 +323,13 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
PARAM.inp.nb2d);

DiagoIterAssist<T, Device>::avg_iter += static_cast<double>(
dav_subspace
.diag(hpsi_func, spsi_func, psi.get_pointer(), psi.get_nbasis(), eigenvalue, this->ethr_band, scf));
dav_subspace.diag(hpsi_func,
spsi_func,
psi.get_pointer(),
psi.get_nbasis(),
eigenvalue,
this->ethr_band,
scf));
}
else if (this->method == "dav")
{
Expand All @@ -383,45 +350,18 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm,
const int nband = psi.get_nbands(); /// number of eigenpairs sought
const int ld_psi = psi.get_nbasis(); /// leading dimension of psi

// Davidson matrix-blockvector functions
/// wrap hpsi into lambda function, Matrix \times blockvector
// hpsi_func (X, HX, ld, nvec) -> HX = H(X), X and HX blockvectors of size ld x nvec
auto hpsi_func = [hm, cur_nbasis](T* psi_in, T* hpsi_out, const int ld_psi, const int nvec) {

// Convert pointer of psi_in to a psi::Psi object
auto psi_iter_wrapper = psi::Psi<T, Device>(psi_in, 1, nvec, ld_psi, cur_nbasis);

psi::Range bands_range(true, 0, 0, nvec - 1);

using hpsi_info = typename hamilt::Operator<T, Device>::hpsi_info;
hpsi_info info(&psi_iter_wrapper, bands_range, hpsi_out);
hm->ops->hPsi(info);
};

/// wrap spsi into lambda function, Matrix \times blockvector
/// spsi(X, SX, ld, nvec)
/// ld is leading dimension of psi and spsi
auto spsi_func = [hm](const T* psi_in,
T* spsi_out,
const int ld_psi, // Leading dimension of psi and spsi.
const int nvec // Number of vectors(bands)
) {
// sPsi determines S=I or not by PARAM.globalv.use_uspp inside
// sPsi(psi, spsi, nrow, npw, nbands)
hm->sPsi(psi_in, spsi_out, ld_psi, ld_psi, nvec);
};

DiagoDavid<T, Device> david(pre_condition.data(), nband, dim, PARAM.inp.pw_diag_ndim, this->use_paw, comm_info);
// do diag and add davidson iteration counts up to avg_iter
DiagoIterAssist<T, Device>::avg_iter += static_cast<double>(david.diag(hpsi_func,
spsi_func,
ld_psi,
psi.get_pointer(),
eigenvalue,
this->ethr_band,
david_maxiter,
ntry_max,
notconv_max));
DiagoIterAssist<T, Device>::avg_iter += static_cast<double>(
david.diag(hpsi_func,
spsi_func,
ld_psi,
psi.get_pointer(),
eigenvalue,
this->ethr_band,
david_maxiter,
ntry_max,
notconv_max));
}
ModuleBase::timer::tick("HSolverPW", "solve_psik");
return;
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