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DEIM approximation of ion density #344

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DEIM approximation of ion density #344

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10 changes: 4 additions & 6 deletions src/Potentials.h
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Original file line number Diff line number Diff line change
Expand Up @@ -103,12 +103,6 @@ class Potentials
void initializeRadialDataOnSampledPts(
const Vector3D& position, const Species& sp, const std::vector<int> &local_idx, std::vector<RHODTYPE> &sampled_rhoc);

void rescaleRhoComp();

void addBackgroundToRhoComp();

void initBackground();

public:
Potentials();

Expand Down Expand Up @@ -208,6 +202,10 @@ class Potentials

void evalIonDensityOnSamplePts(Ions& ions, const std::vector<int> &local_idx, std::vector<RHODTYPE> &sampled_rhoc);

void rescaleRhoComp();
void addBackgroundToRhoComp();
void initBackground();

#ifdef HAVE_TRICUBIC
void readExternalPot(const string filename, const char type);
void setupVextTricubic();
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38 changes: 38 additions & 0 deletions src/rom_workflows.cc
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Expand Up @@ -939,6 +939,44 @@ void testROMIonDensity(MGmolInterface *mgmol_)
CAROM_VERIFY(abs(fom_rhoc[test_idx][sampled_row[d]] - sampled_rhoc[d]) < 1.0e-2);
}

// Convert std::vector to CAROM::Vector for multiplication
CAROM::Vector sample_rhoc_carom(sampled_rhoc.data(), sampled_rhoc.size(), true);

/* Reconstruct the ROM coefficients (alpha) */
CAROM::Vector *rom_rhoc = rhoc_basis_inv.mult(sample_rhoc_carom);

// Verification of ROM coefficients
for (int d = 0; d < rom_rhoc->dim(); d++)
{
if ((rank == 0) && (abs(proj_rhoc->item(d, test_idx) - rom_rhoc->item(d)) > 1.0e-3))
printf("rom_rhoc coeff error: %.3e\n", abs(proj_rhoc->item(d, test_idx) - rom_rhoc->item(d)));
CAROM_VERIFY(abs(proj_rhoc->item(d, test_idx) - rom_rhoc->item(d)) < 1.0e-3);
}

/* Reconstruct the full-order ion density */
CAROM::Vector *fom_rhoc_reconstructed = rhoc_basis->mult(*rom_rhoc);

// rescale rho_comp_ due to finite mesh effects
CAROM_VERIFY(fom_rhoc_reconstructed->dim() == dim);
mgmol->electrostat_->setupRhoc(fom_rhoc_reconstructed->getData());
pot.rescaleRhoComp();
pot.initBackground();
pot.addBackgroundToRhoComp();
std::vector<RHODTYPE> fom_rhoc_rescaled(dim);
mgmol->electrostat_->getRhoc()->init_vect(fom_rhoc_rescaled.data(), 'd');

// Verification of reconstructed full-order ion density
for (int d = 0; d < dim; d++)
{
if (abs(fom_rhoc_rescaled[d] - fom_rhoc[test_idx][d]) > 1.0e-4)
printf("rank %d, FOM rhoc: %.3e, Reconstructed ROM rhoc: %.3e, Error: %.3e\n",
rank, fom_rhoc[test_idx][d], fom_rhoc_rescaled[d],
abs(fom_rhoc_rescaled[d] - fom_rhoc[test_idx][d]));
CAROM_VERIFY(abs(fom_rhoc_rescaled[d] - fom_rhoc[test_idx][d]) < 1.0e-4);
}

delete rom_rhoc;
delete fom_rhoc_reconstructed;
delete new_ions;
}

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