Skip to content

Use local Hphi in Davidson #383

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
jeanlucf22 merged 1 commit into from
Nov 18, 2025
Merged

Use local Hphi in Davidson #383

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
31 changes: 19 additions & 12 deletions src/DavidsonSolver.cc
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -424,7 +424,7 @@ int DavidsonSolver<OrbitalsType, MatrixType>::solve(
os_ << "DavidsonSolver -> Iteration " << outer_it << std::endl;
os_ << "###########################" << std::endl;
}
OrbitalsType tmp_orbitals("Davidson_tmp", orbitals);
OrbitalsType hphi("Davidson_hphi", orbitals);
MatrixType dm2Ninit("dm2N", 2 * numst_, 2 * numst_);
std::vector<DISTMATDTYPE> eval(2 * numst_);
MatrixType evect("EigVect", 2 * numst_, 2 * numst_);
Expand Down Expand Up @@ -485,9 +485,9 @@ int DavidsonSolver<OrbitalsType, MatrixType>::solve(
orbitals.getProjMatrices());
assert(projmatrices != nullptr);

// get H*psi stored in work_orbitals
// get H*phi stored in hphi
// h11 computed at the same time
mgmol_strategy_->computePrecondResidual(orbitals, tmp_orbitals,
mgmol_strategy_->computePrecondResidual(orbitals, hphi,
work_orbitals, ions_, &kbpsi_1, false, false);

projmatrices->setHB2H();
Expand Down Expand Up @@ -525,15 +525,19 @@ int DavidsonSolver<OrbitalsType, MatrixType>::solve(
else
{
h11 = h11nl;
hamiltonian_->addHlocal2matrix(orbitals, orbitals, h11);
hamiltonian_->applyLocal(numst_, orbitals, hphi);
orbitals.addDotWithNcol2Matrix(hphi, h11);
}

// update h22, h12 and h21
h22 = h22nl;
hamiltonian_->addHlocal2matrix(work_orbitals, work_orbitals, h22);
// compute H*P and store in hphi
hamiltonian_->applyLocal(numst_, work_orbitals, hphi);

// update h22, h12 and h21
h12 = h12nl;
hamiltonian_->addHlocal2matrix(orbitals, work_orbitals, h12);
orbitals.addDotWithNcol2Matrix(hphi, h12);

h22 = h22nl;
work_orbitals.addDotWithNcol2Matrix(hphi, h22);

h21.transpose(1., h12, 0.);

Expand Down Expand Up @@ -606,17 +610,20 @@ int DavidsonSolver<OrbitalsType, MatrixType>::solve(

// update h11, h22, h12, and h21
h11 = h11nl;
hamiltonian_->addHlocal2matrix(orbitals, orbitals, h11);
hamiltonian_->applyLocal(numst_, orbitals, hphi);
orbitals.addDotWithNcol2Matrix(hphi, h11);

hamiltonian_->applyLocal(numst_, work_orbitals, hphi);

h22 = h22nl;
hamiltonian_->addHlocal2matrix(
work_orbitals, work_orbitals, h22);
work_orbitals.addDotWithNcol2Matrix(hphi, h22);

h12 = h12nl;
hamiltonian_->addHlocal2matrix(orbitals, work_orbitals, h12);
orbitals.addDotWithNcol2Matrix(hphi, h12);

h21.transpose(1., h12, 0.);

// assemble 2N x 2N Hamiltonian
proj_mat2N_->assignBlocksH(h11, h12, h21, h22);
proj_mat2N_->setHB2H();

Expand Down
3 changes: 2 additions & 1 deletion src/Electrostatic.cc
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -319,7 +319,8 @@ void Electrostatic::computeVh(const Ions& ions, Rho<T>& rho, Potentials& pot)
eepsilon_ = 0.;
}

iterative_index_ = rho.getIterativeIndex();
iterative_index_ = pot.getIterativeIndex();
iterative_index_++;
pot.setVh(poisson_solver_->vh(), iterative_index_);

if (diel_flag_)
Expand Down
3 changes: 1 addition & 2 deletions src/Hamiltonian.h
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -27,8 +27,6 @@ class Hamiltonian

static Timer apply_Hloc_tm_;

void applyLocal(const int nstates, OrbitalsType& phi, OrbitalsType& hphi);

public:
static Timer apply_Hloc_tm() { return apply_Hloc_tm_; }

Expand All @@ -42,6 +40,7 @@ class Hamiltonian
pb::Lap<ORBDTYPE>* lapOper() { return lapOper_; }

const OrbitalsType& applyLocal(OrbitalsType& phi, const bool force = false);
void applyLocal(const int nstates, OrbitalsType& phi, OrbitalsType& hphi);

template <class MatrixType>
void addHlocal2matrix(OrbitalsType& orbitals1, OrbitalsType& orbitals2,
Expand Down