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Memory: modify hpsi interface in diagH_subspace_init func #4167

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merged 6 commits into from
May 22, 2024
Merged

Memory: modify hpsi interface in diagH_subspace_init func #4167

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0dfed4b
modify hpsi interface in diagH_subspace_init
haozhihan May 14, 2024
018130e
Merge branch 'develop' into modify/diagH_subspace_init
mohanchen May 15, 2024
1397fdf
Merge branch 'develop' into modify/diagH_subspace_init
mohanchen May 21, 2024
15ab3c6
Merge branch 'develop' into modify/diagH_subspace_init
mohanchen May 21, 2024
c803778
fix build bug
haozhihan May 22, 2024
e9ca7a7
Merge branch 'develop' into modify/diagH_subspace_init
haozhihan May 22, 2024
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48 changes: 37 additions & 11 deletions source/module_hsolver/diago_iter_assist.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -240,23 +240,49 @@ void DiagoIterAssist<T, Device>::diagH_subspace_init(
// std::vector<T> hpsi(psi_temp.get_nbands() * psi_temp.get_nbasis());

// do hPsi for all bands
psi::Range all_bands_range(1, psi_temp.get_current_k(), 0, psi_temp.get_nbands()-1);
hpsi_info hpsi_in(&psi_temp, all_bands_range, hpsi);
if(pHamilt->ops == nullptr)
if (base_device::get_device_type(ctx) == base_device::GpuDevice)
{
ModuleBase::WARNING("DiagoIterAssist::diagH_subspace_init",
"Severe warning: Operators in Hamilt are not allocated yet, will return value of psi to evc directly\n");
for(int iband = 0; iband < evc.get_nbands(); iband++)
for (int i = 0; i < psi_temp.get_nbands(); i++)
{
for(int ig = 0; ig < evc.get_nbasis(); ig++)
psi::Range band_by_band_range(1, psi_temp.get_current_k(), i, i);
hpsi_info hpsi_in(&psi_temp, band_by_band_range, hpsi + i * psi_temp.get_nbasis());
if(pHamilt->ops == nullptr)
{
evc(iband, ig) = psi[iband * evc.get_nbasis() + ig];
ModuleBase::WARNING("DiagoIterAssist::diagH_subspace_init",
"Severe warning: Operators in Hamilt are not allocated yet, will return value of psi to evc directly\n");
for(int iband = 0; iband < evc.get_nbands(); iband++)
{
for(int ig = 0; ig < evc.get_nbasis(); ig++)
{
evc(iband, ig) = psi[iband * evc.get_nbasis() + ig];
}
en[iband] = 0.0;
}
return;
}
en[iband] = 0.0;
pHamilt->ops->hPsi(hpsi_in);
}
return;
}
pHamilt->ops->hPsi(hpsi_in);
else if (base_device::get_device_type(ctx) == base_device::CpuDevice)
{
psi::Range all_bands_range(1, psi_temp.get_current_k(), 0, psi_temp.get_nbands()-1);
hpsi_info hpsi_in(&psi_temp, all_bands_range, hpsi);
if(pHamilt->ops == nullptr)
{
ModuleBase::WARNING("DiagoIterAssist::diagH_subspace_init",
"Severe warning: Operators in Hamilt are not allocated yet, will return value of psi to evc directly\n");
for(int iband = 0; iband < evc.get_nbands(); iband++)
{
for(int ig = 0; ig < evc.get_nbasis(); ig++)
{
evc(iband, ig) = psi[iband * evc.get_nbasis() + ig];
}
en[iband] = 0.0;
}
return;
}
pHamilt->ops->hPsi(hpsi_in);
}

gemm_op<T, Device>()(
ctx,
Expand Down