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Accelerate: reduce unnecessary computation due to the calculation of the overlap matrix in the cg method #3556

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Merged
haozhihan merged 1 commit into from
Jan 27, 2024
Merged

Accelerate: reduce unnecessary computation due to the calculation of the overlap matrix in the cg method #3556

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22 changes: 18 additions & 4 deletions source/module_hsolver/hsolver_pw.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -624,17 +624,31 @@ void HSolverPW<T, Device>::hamiltSolvePsiK(hamilt::Hamilt<T, Device>* hm, psi::P
hm->ops->hPsi(info);
ModuleBase::timer::tick("DiagoCG_New", "hpsi_func");
};
auto spsi_func = [hm](const ct::Tensor& psi_in, ct::Tensor& spsi_out) {
auto spsi_func = [this, hm](const ct::Tensor& psi_in, ct::Tensor& spsi_out) {
ModuleBase::timer::tick("DiagoCG_New", "spsi_func");
// psi_in should be a 2D tensor:
// psi_in.shape() = [nbands, nbasis]
const auto ndim = psi_in.shape().ndim();
REQUIRES_OK(ndim <= 2, "dims of psi_in should be less than or equal to 2");
// Convert a Tensor object to a psi::Psi object
hm->sPsi(psi_in.data<T>(), spsi_out.data<T>(),

if (GlobalV::use_uspp)
{
// Convert a Tensor object to a psi::Psi object
hm->sPsi(psi_in.data<T>(), spsi_out.data<T>(),
ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1),
ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1),
ndim == 1 ? 1 : psi_in.shape().dim_size(0));
} else
{
psi::memory::synchronize_memory_op<T, Device, Device>()(
this->ctx,
this->ctx,
spsi_out.data<T>(),
psi_in.data<T>(),
static_cast<size_t>((ndim == 1 ? 1 : psi_in.shape().dim_size(0))
* (ndim == 1 ? psi_in.NumElements() : psi_in.shape().dim_size(1))));
}

ModuleBase::timer::tick("DiagoCG_New", "spsi_func");
};
auto psi_tensor = ct::TensorMap(
Expand Down Expand Up @@ -776,4 +790,4 @@ template class HSolverPW<std::complex<float>, psi::DEVICE_GPU>;
template class HSolverPW<std::complex<double>, psi::DEVICE_GPU>;
#endif

} // namespace hsolver
} // namespace hsolver