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Some fixes in Hamiltonian and its usage in MVP #393

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Merged
jeanlucf22 merged 1 commit into from
Dec 2, 2025
Merged

Some fixes in Hamiltonian and its usage in MVP #393

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40 changes: 4 additions & 36 deletions src/Hamiltonian.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -222,6 +222,8 @@ void Hamiltonian<LocGridOrbitals<ORBDTYPE>>::addHlocal2matrix(
LocGridOrbitals<ORBDTYPE>& phi1, LocGridOrbitals<ORBDTYPE>& phi2,
ReplicatedMatrix& hij, const bool force)
{
(void)phi1;
(void)phi2;
(void)hij;

applyLocal(phi2, force);
Expand Down Expand Up @@ -284,39 +286,5 @@ void Hamiltonian<LocGridOrbitals<ORBDTYPE>>::addHlocal2matrix(
mat.insertMatrixElements(ss, phi1.getOverlappingGids(), ct.numst);
}

template Hamiltonian<LocGridOrbitals<ORBDTYPE>>::Hamiltonian();
template Hamiltonian<ExtendedGridOrbitals<ORBDTYPE>>::Hamiltonian();

template Hamiltonian<LocGridOrbitals<ORBDTYPE>>::~Hamiltonian();
template Hamiltonian<ExtendedGridOrbitals<ORBDTYPE>>::~Hamiltonian();

template void Hamiltonian<LocGridOrbitals<ORBDTYPE>>::setup(
pb::Grid const&, int);
template void Hamiltonian<ExtendedGridOrbitals<ORBDTYPE>>::setup(
pb::Grid const&, int);

template const LocGridOrbitals<ORBDTYPE>&
Hamiltonian<LocGridOrbitals<ORBDTYPE>>::applyLocal(
LocGridOrbitals<ORBDTYPE>&, const bool);
template const ExtendedGridOrbitals<ORBDTYPE>&
Hamiltonian<ExtendedGridOrbitals<ORBDTYPE>>::applyLocal(
ExtendedGridOrbitals<ORBDTYPE>&, const bool);
template void Hamiltonian<LocGridOrbitals<ORBDTYPE>>::addHlocalij(
LocGridOrbitals<ORBDTYPE>&, LocGridOrbitals<ORBDTYPE>&,
ProjectedMatricesInterface* proj_matrices);
template void Hamiltonian<ExtendedGridOrbitals<ORBDTYPE>>::addHlocalij(
ExtendedGridOrbitals<ORBDTYPE>&, ExtendedGridOrbitals<ORBDTYPE>&,
ProjectedMatricesInterface* proj_matrices);
template void Hamiltonian<LocGridOrbitals<ORBDTYPE>>::addHlocalij(
LocGridOrbitals<ORBDTYPE>&, ProjectedMatricesInterface* proj_matrices);
template void Hamiltonian<ExtendedGridOrbitals<ORBDTYPE>>::addHlocalij(
ExtendedGridOrbitals<ORBDTYPE>&, ProjectedMatricesInterface* proj_matrices);
template void Hamiltonian<LocGridOrbitals<ORBDTYPE>>::addHlocal2matrix(
LocGridOrbitals<ORBDTYPE>&, LocGridOrbitals<ORBDTYPE>&,
VariableSizeMatrix<sparserow>& mat, const bool force);
template void Hamiltonian<LocGridOrbitals<ORBDTYPE>>::addHlocal2matrix(
LocGridOrbitals<ORBDTYPE>&, LocGridOrbitals<ORBDTYPE>&,
dist_matrix::DistMatrix<DISTMATDTYPE>& hij, const bool force);
template void Hamiltonian<LocGridOrbitals<ORBDTYPE>>::addHlocal2matrix(
LocGridOrbitals<ORBDTYPE>&, LocGridOrbitals<ORBDTYPE>&, ReplicatedMatrix&,
const bool force);
template class Hamiltonian<LocGridOrbitals<ORBDTYPE>>;
template class Hamiltonian<ExtendedGridOrbitals<ORBDTYPE>>;
7 changes: 7 additions & 0 deletions src/LocGridOrbitals.h
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Expand Up @@ -35,6 +35,7 @@ class ProjectedMatricesInterface;
class LocalizationRegions;
class MasksSet;
class Masks4Orbitals;
class ReplicatedMatrix;

template <typename ScalarType>
class LocGridOrbitals : public Orbitals
Expand Down Expand Up @@ -355,6 +356,12 @@ class LocGridOrbitals : public Orbitals

void addDotWithNcol2Matrix(
LocGridOrbitals&, dist_matrix::DistMatrix<DISTMATDTYPE>&) const;
void addDotWithNcol2Matrix(LocGridOrbitals&, ReplicatedMatrix&) const
{
std::cerr << "LocGridOrbitals::addDotWithNcol2Matrix not implemented "
"for ReplicatedMatrix"
<< std::endl;
}

void scal(const double alpha)
{
Expand Down
9 changes: 6 additions & 3 deletions src/MVPSolver.cc
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Expand Up @@ -211,6 +211,8 @@ int MVPSolver<OrbitalsType, MatrixType>::solve(OrbitalsType& orbitals)

kbpsi.computeHvnlMatrix(&kbpsi, ions_, h11_nl);

OrbitalsType hphi("MVP_hphi", orbitals);

for (int inner_it = 0; inner_it < n_inner_steps_; inner_it++)
{
if (onpe0 && ct.verbose > 1)
Expand Down Expand Up @@ -239,7 +241,8 @@ int MVPSolver<OrbitalsType, MatrixType>::solve(OrbitalsType& orbitals)
// compute h11 for the current potential by adding local part to
// nonlocal components
MatrixType h11(h11_nl);
hamiltonian_->addHlocal2matrix(orbitals, orbitals, h11, false);
hamiltonian_->applyLocal(numst_, orbitals, hphi);
orbitals.addDotWithNcol2Matrix(hphi, h11);

current_proj_mat->assignH(h11);
current_proj_mat->setHB2H();
Expand Down Expand Up @@ -318,8 +321,8 @@ int MVPSolver<OrbitalsType, MatrixType>::solve(OrbitalsType& orbitals)

// update h11
h11 = h11_nl;
hamiltonian_->addHlocal2matrix(
orbitals, orbitals, h11, false);
hamiltonian_->applyLocal(numst_, orbitals, hphi);
orbitals.addDotWithNcol2Matrix(hphi, h11);

proj_mat_work_->assignH(h11);
proj_mat_work_->setHB2H();
Expand Down