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

Template GridOrbitals classes #391

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10 changes: 6 additions & 4 deletions drivers/check_input.cc
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Expand Up @@ -70,11 +70,13 @@ int main(int argc, char** argv)
{
MGmolInterface* mgmol;
if (ct.isLocMode())
mgmol = new MGmol<LocGridOrbitals>(global_comm, *MPIdata::sout,
input_filename, lrs_filename, constraints_filename);
mgmol = new MGmol<LocGridOrbitals<ORBDTYPE>>(global_comm,
*MPIdata::sout, input_filename, lrs_filename,
constraints_filename);
else
mgmol = new MGmol<ExtendedGridOrbitals>(global_comm, *MPIdata::sout,
input_filename, lrs_filename, constraints_filename);
mgmol = new MGmol<ExtendedGridOrbitals<ORBDTYPE>>(global_comm,
*MPIdata::sout, input_filename, lrs_filename,
constraints_filename);

*MPIdata::sout << " Input parameters OK\n";

Expand Down
10 changes: 6 additions & 4 deletions drivers/example1.cc
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Expand Up @@ -87,11 +87,13 @@ int main(int argc, char** argv)

MGmolInterface* mgmol;
if (ct.isLocMode())
mgmol = new MGmol<LocGridOrbitals>(global_comm, *MPIdata::sout,
input_filename, lrs_filename, constraints_filename);
mgmol = new MGmol<LocGridOrbitals<ORBDTYPE>>(global_comm,
*MPIdata::sout, input_filename, lrs_filename,
constraints_filename);
else
mgmol = new MGmol<ExtendedGridOrbitals>(global_comm, *MPIdata::sout,
input_filename, lrs_filename, constraints_filename);
mgmol = new MGmol<ExtendedGridOrbitals<ORBDTYPE>>(global_comm,
*MPIdata::sout, input_filename, lrs_filename,
constraints_filename);

if (MPIdata::onpe0)
{
Expand Down
4 changes: 2 additions & 2 deletions src/ABPG.cc
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Expand Up @@ -148,5 +148,5 @@ void ABPG<T>::printTimers(std::ostream& os)
update_states_tm_.print(os);
}

template class ABPG<LocGridOrbitals>;
template class ABPG<ExtendedGridOrbitals>;
template class ABPG<LocGridOrbitals<ORBDTYPE>>;
template class ABPG<ExtendedGridOrbitals<ORBDTYPE>>;
16 changes: 9 additions & 7 deletions src/AOMMprojector.cc
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Expand Up @@ -14,8 +14,8 @@
#include "ProjectedMatricesSparse.h"
#include "SubspaceProjector.h"

AOMMprojector::AOMMprojector(
LocGridOrbitals& phi, const std::shared_ptr<LocalizationRegions>& lrs)
AOMMprojector::AOMMprojector(LocGridOrbitals<ORBDTYPE>& phi,
const std::shared_ptr<LocalizationRegions>& lrs)
{
Control& ct = *(Control::instance());
Mesh* mymesh = Mesh::instance();
Expand Down Expand Up @@ -48,7 +48,7 @@ AOMMprojector::AOMMprojector(
ct.numst, with_spin, ct.occ_width);

// kernel functions use their own projected matrices and masks
kernel_phi_ = new LocGridOrbitals(
kernel_phi_ = new LocGridOrbitals<ORBDTYPE>(
"AOMM", phi, kernel_proj_matrices_, kernelMasks_, nullptr);
kernel_phi_->initGauss(0.5 * radius, lrs);

Expand All @@ -59,7 +59,8 @@ AOMMprojector::AOMMprojector(

kernel_phi_->computeGramAndInvS(ct.verbose);

kernelprojector_ = new SubspaceProjector<LocGridOrbitals>(*kernel_phi_);
kernelprojector_
= new SubspaceProjector<LocGridOrbitals<ORBDTYPE>>(*kernel_phi_);

matrix_mask_ = new SquareLocalMatrices<MATDTYPE, MemorySpace::Host>(
subdivx, kernel_phi_->chromatic_number());
Expand All @@ -77,7 +78,7 @@ AOMMprojector::AOMMprojector(
// matrix_mask_->setMaskThreshold(threshold, 10000.);
}

void AOMMprojector::resetProjectors(LocGridOrbitals& phi)
void AOMMprojector::resetProjectors(LocGridOrbitals<ORBDTYPE>& phi)
{
if (onpe0) std::cout << "AOMM: reset projectors..." << std::endl;

Expand All @@ -89,10 +90,11 @@ void AOMMprojector::resetProjectors(LocGridOrbitals& phi)
kernel_phi_->computeGramAndInvS(0);

delete kernelprojector_;
kernelprojector_ = new SubspaceProjector<LocGridOrbitals>(*kernel_phi_);
kernelprojector_
= new SubspaceProjector<LocGridOrbitals<ORBDTYPE>>(*kernel_phi_);
}

void AOMMprojector::projectOut(LocGridOrbitals& phi)
void AOMMprojector::projectOut(LocGridOrbitals<ORBDTYPE>& phi)
{
assert(kernelprojector_ != nullptr);
assert(matrix_mask_ != nullptr);
Expand Down
12 changes: 6 additions & 6 deletions src/AOMMprojector.h
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Expand Up @@ -22,9 +22,9 @@ class MasksSet;
class AOMMprojector
{
private:
LocGridOrbitals* kernel_phi_;
LocGridOrbitals<ORBDTYPE>* kernel_phi_;

SubspaceProjector<LocGridOrbitals>* kernelprojector_;
SubspaceProjector<LocGridOrbitals<ORBDTYPE>>* kernelprojector_;

MasksSet* kernelMasks_;

Expand All @@ -35,13 +35,13 @@ class AOMMprojector
short counter_;

public:
AOMMprojector(
LocGridOrbitals& phi, const std::shared_ptr<LocalizationRegions>& lrs);
AOMMprojector(LocGridOrbitals<ORBDTYPE>& phi,
const std::shared_ptr<LocalizationRegions>& lrs);
~AOMMprojector();

void projectOut(LocGridOrbitals& phi);
void projectOut(LocGridOrbitals<ORBDTYPE>& phi);

void resetProjectors(LocGridOrbitals& phi);
void resetProjectors(LocGridOrbitals<ORBDTYPE>& phi);
};

#endif
4 changes: 2 additions & 2 deletions src/AndersonMix.cc
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Expand Up @@ -321,6 +321,6 @@ void AndersonMix<T>::update(T& f, T& work, ostream& os, const bool verbose)
#ifdef TESTING
template class AndersonMix<Solution>;
#else
template class AndersonMix<LocGridOrbitals>;
template class AndersonMix<ExtendedGridOrbitals>;
template class AndersonMix<LocGridOrbitals<ORBDTYPE>>;
template class AndersonMix<ExtendedGridOrbitals<ORBDTYPE>>;
#endif
4 changes: 2 additions & 2 deletions src/DFTsolver.cc
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Expand Up @@ -425,5 +425,5 @@ void DFTsolver<OrbitalsType>::printTimers(std::ostream& os)
solve_tm_.print(os);
}

template class DFTsolver<LocGridOrbitals>;
template class DFTsolver<ExtendedGridOrbitals>;
template class DFTsolver<LocGridOrbitals<ORBDTYPE>>;
template class DFTsolver<ExtendedGridOrbitals<ORBDTYPE>>;
83 changes: 45 additions & 38 deletions src/DMStrategyFactory.cc
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Expand Up @@ -2,47 +2,52 @@
#include "ReplicatedMatrix.h"

template <>
DMStrategy<LocGridOrbitals>* DMStrategyFactory<LocGridOrbitals,
DMStrategy<LocGridOrbitals<ORBDTYPE>>*
DMStrategyFactory<LocGridOrbitals<ORBDTYPE>,
dist_matrix::DistMatrix<double>>::createHamiltonianMVP_DMStrategy(MPI_Comm
comm,
std::ostream& os, Ions& ions, Rho<LocGridOrbitals>* rho,
Energy<LocGridOrbitals>* energy, Electrostatic* electrostat,
Hamiltonian<LocGridOrbitals>* hamiltonian,
MGmol<LocGridOrbitals>* mgmol_strategy,
ProjectedMatricesInterface* /*proj_matrices*/, LocGridOrbitals* orbitals,
const bool short_sighted)
std::ostream& os, Ions& ions, Rho<LocGridOrbitals<ORBDTYPE>>* rho,
Energy<LocGridOrbitals<ORBDTYPE>>* energy, Electrostatic* electrostat,
Hamiltonian<LocGridOrbitals<ORBDTYPE>>* hamiltonian,
MGmol<LocGridOrbitals<ORBDTYPE>>* mgmol_strategy,
ProjectedMatricesInterface* /*proj_matrices*/,
LocGridOrbitals<ORBDTYPE>* orbitals, const bool short_sighted)
{
if (short_sighted)
{
DMStrategy<LocGridOrbitals>* dm_strategy
DMStrategy<LocGridOrbitals<ORBDTYPE>>* dm_strategy
= new HamiltonianMVP_DMStrategy<VariableSizeMatrix<sparserow>,
ProjectedMatricesSparse, LocGridOrbitals>(comm, os, ions, rho,
energy, electrostat, hamiltonian, mgmol_strategy, orbitals);
ProjectedMatricesSparse, LocGridOrbitals<ORBDTYPE>>(comm, os,
ions, rho, energy, electrostat, hamiltonian, mgmol_strategy,
orbitals);

return dm_strategy;
}
else
{
DMStrategy<LocGridOrbitals>* dm_strategy
DMStrategy<LocGridOrbitals<ORBDTYPE>>* dm_strategy
= new HamiltonianMVP_DMStrategy<
dist_matrix::DistMatrix<DISTMATDTYPE>,
ProjectedMatrices<dist_matrix::DistMatrix<DISTMATDTYPE>>,
LocGridOrbitals>(comm, os, ions, rho, energy, electrostat,
hamiltonian, mgmol_strategy, orbitals);
LocGridOrbitals<ORBDTYPE>>(comm, os, ions, rho, energy,
electrostat, hamiltonian, mgmol_strategy, orbitals);

return dm_strategy;
}
}

template <>
DMStrategy<LocGridOrbitals>* DMStrategyFactory<LocGridOrbitals,
DMStrategy<LocGridOrbitals<ORBDTYPE>>*
DMStrategyFactory<LocGridOrbitals<ORBDTYPE>,
ReplicatedMatrix>::createHamiltonianMVP_DMStrategy(MPI_Comm comm,
std::ostream& /*os*/, Ions& /*ions*/, Rho<LocGridOrbitals>* /*rho*/,
Energy<LocGridOrbitals>* /*energy*/, Electrostatic* /*electrostat*/,
Hamiltonian<LocGridOrbitals>* /*hamiltonian*/,
MGmol<LocGridOrbitals>* /*mgmol_strategy*/,
std::ostream& /*os*/, Ions& /*ions*/,
Rho<LocGridOrbitals<ORBDTYPE>>* /*rho*/,
Energy<LocGridOrbitals<ORBDTYPE>>* /*energy*/,
Electrostatic* /*electrostat*/,
Hamiltonian<LocGridOrbitals<ORBDTYPE>>* /*hamiltonian*/,
MGmol<LocGridOrbitals<ORBDTYPE>>* /*mgmol_strategy*/,
ProjectedMatricesInterface* /*proj_matrices*/,
LocGridOrbitals* /*orbitals*/, const bool /*short_sighted*/)
LocGridOrbitals<ORBDTYPE>* /*orbitals*/, const bool /*short_sighted*/)
{

std::cerr << "DMStrategy not implemented" << std::endl;
Expand All @@ -52,44 +57,46 @@ DMStrategy<LocGridOrbitals>* DMStrategyFactory<LocGridOrbitals,
}

template <>
DMStrategy<ExtendedGridOrbitals>* DMStrategyFactory<ExtendedGridOrbitals,
DMStrategy<ExtendedGridOrbitals<ORBDTYPE>>*
DMStrategyFactory<ExtendedGridOrbitals<ORBDTYPE>,
dist_matrix::DistMatrix<double>>::createHamiltonianMVP_DMStrategy(MPI_Comm
comm,
std::ostream& os, Ions& ions, Rho<ExtendedGridOrbitals>* rho,
Energy<ExtendedGridOrbitals>* energy, Electrostatic* electrostat,
Hamiltonian<ExtendedGridOrbitals>* hamiltonian,
MGmol<ExtendedGridOrbitals>* mgmol_strategy,
std::ostream& os, Ions& ions, Rho<ExtendedGridOrbitals<ORBDTYPE>>* rho,
Energy<ExtendedGridOrbitals<ORBDTYPE>>* energy, Electrostatic* electrostat,
Hamiltonian<ExtendedGridOrbitals<ORBDTYPE>>* hamiltonian,
MGmol<ExtendedGridOrbitals<ORBDTYPE>>* mgmol_strategy,
ProjectedMatricesInterface* /*proj_matrices*/,
ExtendedGridOrbitals* orbitals, const bool short_sighted)
ExtendedGridOrbitals<ORBDTYPE>* orbitals, const bool short_sighted)
{
(void)short_sighted;

DMStrategy<ExtendedGridOrbitals>* dm_strategy
DMStrategy<ExtendedGridOrbitals<ORBDTYPE>>* dm_strategy
= new HamiltonianMVP_DMStrategy<dist_matrix::DistMatrix<DISTMATDTYPE>,
ProjectedMatrices<dist_matrix::DistMatrix<DISTMATDTYPE>>,
ExtendedGridOrbitals>(comm, os, ions, rho, energy, electrostat,
hamiltonian, mgmol_strategy, orbitals);
ExtendedGridOrbitals<ORBDTYPE>>(comm, os, ions, rho, energy,
electrostat, hamiltonian, mgmol_strategy, orbitals);

return dm_strategy;
}

template <>
DMStrategy<ExtendedGridOrbitals>* DMStrategyFactory<ExtendedGridOrbitals,
DMStrategy<ExtendedGridOrbitals<ORBDTYPE>>*
DMStrategyFactory<ExtendedGridOrbitals<ORBDTYPE>,
ReplicatedMatrix>::createHamiltonianMVP_DMStrategy(MPI_Comm comm,
std::ostream& os, Ions& ions, Rho<ExtendedGridOrbitals>* rho,
Energy<ExtendedGridOrbitals>* energy, Electrostatic* electrostat,
Hamiltonian<ExtendedGridOrbitals>* hamiltonian,
MGmol<ExtendedGridOrbitals>* mgmol_strategy,
std::ostream& os, Ions& ions, Rho<ExtendedGridOrbitals<ORBDTYPE>>* rho,
Energy<ExtendedGridOrbitals<ORBDTYPE>>* energy, Electrostatic* electrostat,
Hamiltonian<ExtendedGridOrbitals<ORBDTYPE>>* hamiltonian,
MGmol<ExtendedGridOrbitals<ORBDTYPE>>* mgmol_strategy,
ProjectedMatricesInterface* /*proj_matrices*/,
ExtendedGridOrbitals* orbitals, const bool short_sighted)
ExtendedGridOrbitals<ORBDTYPE>* orbitals, const bool short_sighted)
{
(void)short_sighted;

DMStrategy<ExtendedGridOrbitals>* dm_strategy
DMStrategy<ExtendedGridOrbitals<ORBDTYPE>>* dm_strategy
= new HamiltonianMVP_DMStrategy<ReplicatedMatrix,
ProjectedMatrices<ReplicatedMatrix>, ExtendedGridOrbitals>(comm, os,
ions, rho, energy, electrostat, hamiltonian, mgmol_strategy,
orbitals);
ProjectedMatrices<ReplicatedMatrix>,
ExtendedGridOrbitals<ORBDTYPE>>(comm, os, ions, rho, energy,
electrostat, hamiltonian, mgmol_strategy, orbitals);

return dm_strategy;
}
4 changes: 2 additions & 2 deletions src/DavidsonSolver.cc
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Expand Up @@ -857,6 +857,6 @@ void DavidsonSolver<OrbitalsType, MatrixType>::printTimers(std::ostream& os)
target_tm_.print(os);
}

template class DavidsonSolver<ExtendedGridOrbitals,
template class DavidsonSolver<ExtendedGridOrbitals<ORBDTYPE>,
dist_matrix::DistMatrix<DISTMATDTYPE>>;
template class DavidsonSolver<ExtendedGridOrbitals, ReplicatedMatrix>;
template class DavidsonSolver<ExtendedGridOrbitals<ORBDTYPE>, ReplicatedMatrix>;
9 changes: 5 additions & 4 deletions src/DotProductDiagonal.cc
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Expand Up @@ -16,8 +16,9 @@
#include "SquareLocalMatrices.h"

template <>
double DotProductDiagonal<ExtendedGridOrbitals>::dotProduct(
ExtendedGridOrbitals& phi0, const ExtendedGridOrbitals& phi1)
double DotProductDiagonal<ExtendedGridOrbitals<ORBDTYPE>>::dotProduct(
ExtendedGridOrbitals<ORBDTYPE>& phi0,
const ExtendedGridOrbitals<ORBDTYPE>& phi1)
{
const int chromatic_number = phi0.chromatic_number();
std::vector<DISTMATDTYPE> ss(chromatic_number);
Expand All @@ -29,8 +30,8 @@ double DotProductDiagonal<ExtendedGridOrbitals>::dotProduct(
}

template <>
double DotProductDiagonal<LocGridOrbitals>::dotProduct(
LocGridOrbitals& phi0, const LocGridOrbitals& phi1)
double DotProductDiagonal<LocGridOrbitals<ORBDTYPE>>::dotProduct(
LocGridOrbitals<ORBDTYPE>& phi0, const LocGridOrbitals<ORBDTYPE>& phi1)
{
const int numst = phi0.numst();
ProjectedMatricesInterface* proj_matrices = phi0.getProjMatrices();
Expand Down
4 changes: 2 additions & 2 deletions src/DotProductSimple.cc
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Expand Up @@ -31,5 +31,5 @@ double DotProductSimple<T>::dotProduct(T& phi0, const T& phi1)
return proj_matrices->dotProductSimple(ss);
}

template class DotProductSimple<LocGridOrbitals>;
template class DotProductSimple<ExtendedGridOrbitals>;
template class DotProductSimple<LocGridOrbitals<ORBDTYPE>>;
template class DotProductSimple<ExtendedGridOrbitals<ORBDTYPE>>;
4 changes: 2 additions & 2 deletions src/DotProductWithDM.cc
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Expand Up @@ -31,5 +31,5 @@ double DotProductWithDM<T>::dotProduct(T& phi0, const T& phi1)
return proj_matrices->dotProductWithDM(ss);
}

template class DotProductWithDM<LocGridOrbitals>;
template class DotProductWithDM<ExtendedGridOrbitals>;
template class DotProductWithDM<LocGridOrbitals<ORBDTYPE>>;
template class DotProductWithDM<ExtendedGridOrbitals<ORBDTYPE>>;
4 changes: 2 additions & 2 deletions src/DotProductWithInvS.cc
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Expand Up @@ -31,5 +31,5 @@ double DotProductWithInvS<T>::dotProduct(T& phi0, const T& phi1)
return proj_matrices->dotProductWithInvS(ss);
}

template class DotProductWithInvS<LocGridOrbitals>;
template class DotProductWithInvS<ExtendedGridOrbitals>;
template class DotProductWithInvS<LocGridOrbitals<ORBDTYPE>>;
template class DotProductWithInvS<ExtendedGridOrbitals<ORBDTYPE>>;
4 changes: 2 additions & 2 deletions src/EigenDMStrategy.cc
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Expand Up @@ -48,5 +48,5 @@ int EigenDMStrategy<OrbitalsType>::update(OrbitalsType& orbitals)
return 0;
}

template class EigenDMStrategy<LocGridOrbitals>;
template class EigenDMStrategy<ExtendedGridOrbitals>;
template class EigenDMStrategy<LocGridOrbitals<ORBDTYPE>>;
template class EigenDMStrategy<ExtendedGridOrbitals<ORBDTYPE>>;
16 changes: 9 additions & 7 deletions src/Electrostatic.cc
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Expand Up @@ -336,14 +336,16 @@ void Electrostatic::computeVh(const Ions& ions, Rho<T>& rho, Potentials& pot)
solve_tm_.stop();
}

template void Electrostatic::computeVhRho(Rho<LocGridOrbitals>& rho);
template void Electrostatic::computeVhRho(Rho<LocGridOrbitals<ORBDTYPE>>& rho);
template void Electrostatic::computeVh(
const Ions& ions, Rho<LocGridOrbitals>& rho, Potentials& pot);
const Ions& ions, Rho<LocGridOrbitals<ORBDTYPE>>& rho, Potentials& pot);
template void Electrostatic::computeVh(const pb::GridFunc<POTDTYPE>& vhinit,
const Ions& ions, Rho<LocGridOrbitals>& rho, Potentials& pot);
const Ions& ions, Rho<LocGridOrbitals<ORBDTYPE>>& rho, Potentials& pot);

template void Electrostatic::computeVhRho(Rho<ExtendedGridOrbitals>& rho);
template void Electrostatic::computeVh(
const Ions& ions, Rho<ExtendedGridOrbitals>& rho, Potentials& pot);
template void Electrostatic::computeVhRho(
Rho<ExtendedGridOrbitals<ORBDTYPE>>& rho);
template void Electrostatic::computeVh(const Ions& ions,
Rho<ExtendedGridOrbitals<ORBDTYPE>>& rho, Potentials& pot);
template void Electrostatic::computeVh(const pb::GridFunc<POTDTYPE>& vhinit,
const Ions& ions, Rho<ExtendedGridOrbitals>& rho, Potentials& pot);
const Ions& ions, Rho<ExtendedGridOrbitals<ORBDTYPE>>& rho,
Potentials& pot);
4 changes: 2 additions & 2 deletions src/Energy.cc
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Expand Up @@ -199,5 +199,5 @@ double Energy<T>::evaluateTotal(const double ts, // in [Ha]
return energy_sc;
}

template class Energy<LocGridOrbitals>;
template class Energy<ExtendedGridOrbitals>;
template class Energy<LocGridOrbitals<ORBDTYPE>>;
template class Energy<ExtendedGridOrbitals<ORBDTYPE>>;
4 changes: 2 additions & 2 deletions src/EnergySpreadPenalty.cc
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Expand Up @@ -231,5 +231,5 @@ double EnergySpreadPenalty<T>::evaluateEnergy(const T& phi)
return alpha_ * total_energy;
}

template class EnergySpreadPenalty<LocGridOrbitals>;
template class EnergySpreadPenalty<ExtendedGridOrbitals>;
template class EnergySpreadPenalty<LocGridOrbitals<ORBDTYPE>>;
template class EnergySpreadPenalty<ExtendedGridOrbitals<ORBDTYPE>>;
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