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Online ROM prediction for Hartree Poisson equation #286

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Online ROM prediction for Hartree Poisson equation #286

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4462751
online poisson rom
dreamer2368 Oct 24, 2024
c49a423
minor fix
dreamer2368 Oct 30, 2024
8287ea3
wip with debugging.
dreamer2368 Nov 8, 2024
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3 changes: 3 additions & 0 deletions src/Control.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -2063,6 +2063,8 @@ void Control::setROMOptions(const boost::program_options::variables_map& vm)

rom_pri_option.num_potbasis = vm["ROM.basis.number_of_potential_basis"].as<int>();
rom_pri_option.pot_rom_file = vm["ROM.potential_rom_file"].as<std::string>();

rom_pri_option.test_restart_file = vm["ROM.online.test_restart_file"].as<std::string>();
} // onpe0

// synchronize all processors
Expand All @@ -2079,6 +2081,7 @@ void Control::syncROMOptions()
mmpi.bcast(rom_pri_option.restart_file_fmt, comm_global_);
mmpi.bcast(rom_pri_option.basis_file, comm_global_);
mmpi.bcast(rom_pri_option.pot_rom_file, comm_global_);
mmpi.bcast(rom_pri_option.test_restart_file, comm_global_);

auto bcast_check = [](int mpirc) {
if (mpirc != MPI_SUCCESS)
Expand Down
15 changes: 8 additions & 7 deletions src/Potentials.cc
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Expand Up @@ -899,8 +899,9 @@ void Potentials::initBackground(Ions& ions)
if (fabs(background_charge_) < 1.e-10) background_charge_ = 0.;
}

#ifdef MGMOL_HAS_LIBROM
void Potentials::evalIonDensityOnSamplePts(
Ions& ions, const std::vector<int> &local_idx, std::vector<RHODTYPE> &sampled_rhoc)
Ions& ions, const std::vector<int> &local_idx, CAROM::Vector &sampled_rhoc)
{
Mesh* mymesh = Mesh::instance();
MGmol_MPI& mmpi = *(MGmol_MPI::instance());
Expand All @@ -918,9 +919,8 @@ void Potentials::evalIonDensityOnSamplePts(
}

// initialize output vector
sampled_rhoc.resize(local_idx.size());
for (int d = 0; d < sampled_rhoc.size(); d++)
sampled_rhoc[d] = 0.0;
sampled_rhoc.setSize(local_idx.size());
sampled_rhoc = 0.0;

// Loop over ions
for (auto& ion : ions.overlappingVL_ions())
Expand All @@ -936,9 +936,9 @@ void Potentials::evalIonDensityOnSamplePts(
}

void Potentials::initializeRadialDataOnSampledPts(
const Vector3D& position, const Species& sp, const std::vector<int> &local_idx, std::vector<RHODTYPE> &sampled_rhoc)
const Vector3D& position, const Species& sp, const std::vector<int> &local_idx, CAROM::Vector &sampled_rhoc)
{
assert(local_idx.size() == sampled_rhoc.size());
assert(local_idx.size() == sampled_rhoc.dim());

Control& ct = *(Control::instance());

Expand Down Expand Up @@ -984,11 +984,12 @@ void Potentials::initializeRadialDataOnSampledPts(
/* accumulate ion species density */
const double r = position.minimage(point, lattice, ct.bcPoisson);
if (r < lrad)
sampled_rhoc[k] += sp.getRhoComp(r);
sampled_rhoc(k) += sp.getRhoComp(r);
}

return;
}
#endif

template void Potentials::setVxc<double>(
const double* const vxc, const int iterativeIndex);
Expand Down
14 changes: 12 additions & 2 deletions src/Potentials.h
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Expand Up @@ -18,6 +18,10 @@
#include <string>
#include <vector>

#ifdef MGMOL_HAS_LIBROM
#include "librom.h"
#endif

class Ions;
class Species;
template <class T>
Expand Down Expand Up @@ -95,8 +99,10 @@ class Potentials
void initializeSupersampledRadialDataOnMesh(
const Vector3D& position, const Species& sp);

#ifdef MGMOL_HAS_LIBROM
void initializeRadialDataOnSampledPts(
const Vector3D& position, const Species& sp, const std::vector<int> &local_idx, std::vector<RHODTYPE> &sampled_rhoc);
const Vector3D& position, const Species& sp, const std::vector<int> &local_idx, CAROM::Vector &sampled_rhoc);
#endif

public:
Potentials(const bool vh_frozen = false);
Expand Down Expand Up @@ -164,6 +170,8 @@ class Potentials

const double getBackgroundCharge() const { return background_charge_; }

const double getIonicCharge() const { return ionic_charge_; }

/*!
* initialize total potential as local pseudopotential
*/
Expand Down Expand Up @@ -201,7 +209,9 @@ class Potentials
void initBackground(Ions& ions);
void addBackgroundToRhoComp();

void evalIonDensityOnSamplePts(Ions& ions, const std::vector<int> &local_idx, std::vector<RHODTYPE> &sampled_rhoc);
#ifdef MGMOL_HAS_LIBROM
void evalIonDensityOnSamplePts(Ions& ions, const std::vector<int> &local_idx, CAROM::Vector &sampled_rhoc);
#endif

#ifdef HAVE_TRICUBIC
void readExternalPot(const string filename, const char type);
Expand Down
4 changes: 3 additions & 1 deletion src/read_config.cc
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Expand Up @@ -433,6 +433,8 @@ void setupROMConfigOption(po::options_description &rom_cfg)
("ROM.basis.number_of_potential_basis", po::value<int>()->default_value(-1),
"Number of potential POD basis to build Hartree potential ROM operator.")
("ROM.potential_rom_file", po::value<std::string>()->default_value(""),
"File name to save/load potential ROM operators.");
"File name to save/load potential ROM operators.")
("ROM.online.test_restart_file", po::value<std::string>()->default_value(""),
"File name to test online ROM.");
}
#endif
4 changes: 4 additions & 0 deletions src/rom_Control.h
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Expand Up @@ -33,6 +33,7 @@ enum class ROMVariable
{
ORBITALS,
POTENTIAL,
DENSITY,
NONE
};

Expand All @@ -54,6 +55,9 @@ struct ROMPrivateOptions
/* options for ROM building */
int num_potbasis = -1;
std::string pot_rom_file = "";

/* options for online Poisson ROM */
std::string test_restart_file = "";
};

#endif // ROM_CONTROL_H
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