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Fix: init nonlocal beta orbitals only when necessary #5511

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Merged
merged 1 commit into from
Nov 19, 2024
Merged

Fix: init nonlocal beta orbitals only when necessary #5511

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28 changes: 13 additions & 15 deletions source/module_basis/module_nao/two_center_bundle.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -63,7 +63,7 @@ void TwoCenterBundle::tabulate()
{
ModuleBase::SphericalBesselTransformer sbt(true);
orb_->set_transformer(sbt);
beta_->set_transformer(sbt);
if (beta_) { beta_->set_transformer(sbt); }
if (alpha_) {
alpha_->set_transformer(sbt);
}
Expand All @@ -75,22 +75,17 @@ void TwoCenterBundle::tabulate()
// build two-center integration tables
//================================================================
// set up a universal radial grid
double rmax = std::max(orb_->rcut_max(), beta_->rcut_max());
if (alpha_) {
rmax = std::max(rmax, alpha_->rcut_max());
}
double rmax = orb_->rcut_max();
if (beta_) { rmax = std::max(rmax, beta_->rcut_max()); }
if (alpha_) { rmax = std::max(rmax, alpha_->rcut_max()); }
double dr = 0.01;
double cutoff = 2.0 * rmax;
int nr = static_cast<int>(rmax / dr) + 1;

orb_->set_uniform_grid(true, nr, cutoff, 'i', true);
beta_->set_uniform_grid(true, nr, cutoff, 'i', true);
if (alpha_) {
alpha_->set_uniform_grid(true, nr, cutoff, 'i', true);
}
if (orb_onsite_) {
orb_onsite_->set_uniform_grid(true, nr, cutoff, 'i', true);
}
if (beta_) { beta_->set_uniform_grid(true, nr, cutoff, 'i', true); }
if (alpha_) { alpha_->set_uniform_grid(true, nr, cutoff, 'i', true);}
if (orb_onsite_) { orb_onsite_->set_uniform_grid(true, nr, cutoff, 'i', true);}

// build TwoCenterIntegrator objects
kinetic_orb = std::unique_ptr<TwoCenterIntegrator>(new TwoCenterIntegrator);
Expand All @@ -101,9 +96,12 @@ void TwoCenterBundle::tabulate()
overlap_orb->tabulate(*orb_, *orb_, 'S', nr, cutoff);
ModuleBase::Memory::record("TwoCenterTable: Overlap", overlap_orb->table_memory());

overlap_orb_beta = std::unique_ptr<TwoCenterIntegrator>(new TwoCenterIntegrator);
overlap_orb_beta->tabulate(*orb_, *beta_, 'S', nr, cutoff);
ModuleBase::Memory::record("TwoCenterTable: Nonlocal", overlap_orb_beta->table_memory());
if (beta_)
{
overlap_orb_beta = std::unique_ptr<TwoCenterIntegrator>(new TwoCenterIntegrator);
overlap_orb_beta->tabulate(*orb_, *beta_, 'S', nr, cutoff);
ModuleBase::Memory::record("TwoCenterTable: Nonlocal", overlap_orb_beta->table_memory());
}

if (alpha_)
{
Expand Down
8 changes: 5 additions & 3 deletions source/module_hamilt_lcao/hamilt_lcaodft/LCAO_init_basis.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -55,9 +55,11 @@ void init_basis_lcao(Parallel_Orbitals& pv,
// on the old interface for now.
two_center_bundle.to_LCAO_Orbitals(orb, lcao_ecut, lcao_dk, lcao_dr, lcao_rmax);

ucell.infoNL.setupNonlocal(ucell.ntype, ucell.atoms, GlobalV::ofs_running, orb);

two_center_bundle.build_beta(ucell.ntype, ucell.infoNL.Beta);
if (PARAM.inp.vnl_in_h)
{
ucell.infoNL.setupNonlocal(ucell.ntype, ucell.atoms, GlobalV::ofs_running, orb);
two_center_bundle.build_beta(ucell.ntype, ucell.infoNL.Beta);
}

int Lmax = 0;
#ifdef __EXX
Expand Down
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