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Enable orthogonalization with unoccupied states #238

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Merged
jeanlucf22 merged 1 commit into from
May 27, 2024
Merged

Enable orthogonalization with unoccupied states #238

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11 changes: 9 additions & 2 deletions src/DFTsolver.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -316,7 +316,7 @@ int DFTsolver<OrbitalsType>::solve(OrbitalsType& orbitals,
const bool ortho
= (ct.getOrthoType() == OrthoType::Eigenfunctions || orthof);

if (!ortho)
if (!ortho || !ct.fullyOccupied())
{
// strip dm from the overlap contribution
// dm <- Ls**T * dm * Ls
Expand All @@ -337,7 +337,14 @@ int DFTsolver<OrbitalsType>::solve(OrbitalsType& orbitals,
}
else
{
orbitals.orthonormalizeLoewdin();
bool updateDM = false;
if (!ct.fullyOccupied())
{
orbitals.computeGramAndInvS();
dm_strategy_->dressDM();
updateDM = true;
}
orbitals.orthonormalizeLoewdin(true, nullptr, updateDM);

orbitals_stepper_->restartMixing();
}
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15 changes: 11 additions & 4 deletions src/ProjectedMatrices.cc
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Expand Up @@ -448,12 +448,14 @@ void ProjectedMatrices<MatrixType>::updateDM(const int iterative_index)

#ifndef NDEBUG
double nel = getNel();
std::cout << "ProjectedMatrices<MatrixType>::updateDM(), nel = " << nel
<< std::endl;
if (mmpi.instancePE0())
std::cout << "ProjectedMatrices<MatrixType>::updateDM(), nel = " << nel
<< std::endl;
assert(std::isfinite(nel));
double energy = getExpectationH();
std::cout << "ProjectedMatrices<MatrixType>::updateDM(), energy = "
<< energy << std::endl;
if (mmpi.instancePE0())
std::cout << "ProjectedMatrices<MatrixType>::updateDM(), energy = "
<< energy << std::endl;
#endif
}

Expand Down Expand Up @@ -935,6 +937,11 @@ void ProjectedMatrices<MatrixType>::computeLoewdinTransform(

if (transform_matrices)
{
Control& ct = *(Control::instance());
MGmol_MPI& mmpi = *(MGmol_MPI::instance());
if (mmpi.instancePE0() && ct.verbose > 1)
std::cout << "Transform DM to reflect Loewdin orthonormalization"
<< std::endl;
assert(sqrtMat);

// transform DM to reflect Loewdin orthonormalization
Expand Down
1 change: 1 addition & 0 deletions tests/MVP/mvp.cfg
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Expand Up @@ -20,6 +20,7 @@ type=QUENCH
solver=PSD
max_steps=300
atol=1.e-7
ortho_freq=10
[Orbitals]
nempty=10
initial_type=random
Expand Down