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loadOrbitalsFromRestartFile -> loadRestartFile #253

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merged 1 commit into from
Jun 14, 2024
Merged

loadOrbitalsFromRestartFile -> loadRestartFile #253

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6 changes: 5 additions & 1 deletion src/MGmol.h
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Original file line number Diff line number Diff line change
Expand Up @@ -178,6 +178,10 @@ class MGmol : public MGmolInterface

~MGmol() override;

/* access functions */
OrbitalsType* getOrbitals() { return current_orbitals_; }
std::shared_ptr<Hamiltonian<OrbitalsType>> getHamiltonian() { return hamiltonian_; }

void run() override;

double evaluateEnergyAndForces(const std::vector<double>& tau,
Expand Down Expand Up @@ -313,7 +317,7 @@ class MGmol : public MGmolInterface
forces_->force(orbitals, ions);
}

OrbitalsType* loadOrbitalFromRestartFile(const std::string filename);
void loadRestartFile(const std::string filename);
};
// Instantiate static variables here to avoid clang warnings
template <class OrbitalsType>
Expand Down
67 changes: 8 additions & 59 deletions src/md.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -669,7 +669,7 @@ void MGmol<OrbitalsType>::md(OrbitalsType** orbitals, Ions& ions)
}

template <class OrbitalsType>
OrbitalsType* MGmol<OrbitalsType>::loadOrbitalFromRestartFile(
void MGmol<OrbitalsType>::loadRestartFile(
const std::string filename)
{
MGmol_MPI& mmpi(*(MGmol_MPI::instance()));
Expand All @@ -683,56 +683,15 @@ OrbitalsType* MGmol<OrbitalsType>::loadOrbitalFromRestartFile(
|| (ct.AtomsDynamic() == AtomsDynamicType::Quench));

HDFrestart h5file(filename, myPEenv, ct.out_restart_file_type);
int ierr;

OrbitalsType* restart_orbitals = nullptr;

/* This corresponds to MGmol<OrbitalsType>::initial */
{
// Copy from current orbital, instead of constructing brand-new one
restart_orbitals
= new OrbitalsType("ForLoading", *current_orbitals_, false);

/* This corresponds to MGmol<OrbitalsType>::read_restart_data */
{
ierr = restart_orbitals->read_func_hdf5(h5file);
} // read_restart_data
} // initial()

/* This corresponds to MGmol<OrbitalsType>::md */
int ierr = read_restart_data(h5file, *rho_, *current_orbitals_);
if (ierr < 0)
{
int flag_extrapolated_data = 0;
if (onpe0)
{
flag_extrapolated_data
= h5file.dset_exists("ExtrapolatedFunction0000");
if (flag_extrapolated_data == 0)
flag_extrapolated_data
= h5file.dset_exists("ExtrapolatedFunction0");
}
MPI_Bcast(&flag_extrapolated_data, 1, MPI_INT, 0, comm_);

/*
If extrapolated function exists,
then function is set as previous orbitals,
while the extrapolated function is set as the current orbitals.
This is how the restart file is saved via dumprestartFile.

For now, we just enforce to not use the restart files with
extrapolation.
*/
if (flag_extrapolated_data)
{
if (onpe0)
(*MPIdata::serr) << "loadRestartFile: does not support restart "
"files with extrapolation."
<< std::endl;
(*MPIdata::serr) << "loadRestartFile: failed to read the restart file." << std::endl;

global_exit(0);
}

/* main workflow delete h5f_file_ here, meaning the loading is over. */
} // md()
global_exit(0);
}

ierr = h5file.close();
mmpi.allreduce(&ierr, 1, MPI_MIN);
Expand All @@ -741,20 +700,10 @@ OrbitalsType* MGmol<OrbitalsType>::loadOrbitalFromRestartFile(
if (onpe0)
(*MPIdata::serr)
<< "loadRestartFile: cannot close file..." << std::endl;
return nullptr;
return;
}

/*
In returning restart_orbitals,
we hope that the wavefunctions in restart_orbitals are all set.
At least the following functions should return proper data loaded from
the file:

restart_orbitals->getLocNumpt()
restart_orbitals->chromatic_number()
restart_orbitals->getPsi(idx) (for int idx)
*/
return restart_orbitals;
return;
}

template class MGmol<LocGridOrbitals>;
Expand Down