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Clean up computeHij #417

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18 changes: 2 additions & 16 deletions src/MGmol.h
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Original file line number Diff line number Diff line change
Expand Up @@ -236,24 +236,10 @@ class MGmol : public MGmolInterface
const KBPsiMatrixSparse* const kbpsi_j, MatrixType& mat,
const bool consolidate);

#ifdef MGMOL_USE_SCALAPACK
void computeHij_private(OrbitalsType& orbitals_i, OrbitalsType& orbitals_j,
const Ions& ions, const KBPsiMatrixSparse* const kbpsi_i,
const KBPsiMatrixSparse* const kbpsi_j,
dist_matrix::DistMatrix<DISTMATDTYPE>& mat);

template <class MatrixType>
void computeHij(OrbitalsType& orbitals_i, OrbitalsType& orbitals_j,
const Ions& ions, const KBPsiMatrixSparse* const kbpsi,
dist_matrix::DistMatrix<double>& mat, const bool consolidate);

void computeHij_private(OrbitalsType& orbitals_i, OrbitalsType& orbitals_j,
const Ions& ions, const KBPsiMatrixSparse* const kbpsi_i,
dist_matrix::DistMatrix<DISTMATDTYPE>& mat);
#endif

void computeHij(OrbitalsType& orbitals_i, OrbitalsType& orbitals_j,
const Ions& ions, const KBPsiMatrixSparse* const kbpsi,
VariableSizeMatrix<sparserow>& mat, const bool consolidate);
MatrixType& mat, const bool consolidate);

void computeHij(OrbitalsType& orbitals_i, OrbitalsType& orbitals_j,
const Ions& ions, const KBPsiMatrixSparse* const kbpsi,
Expand Down
105 changes: 40 additions & 65 deletions src/computeHij.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -11,20 +11,15 @@
#include <cassert>

#include "Control.h"
#include "Energy.h"
#include "GridFuncVector.h"
#include "Hamiltonian.h"
#include "Ions.h"
#include "KBPsiMatrixSparse.h"
#include "Lap.h"
#include "MGmol.h"
#include "MGmol_MPI.h"
#include "MGmol_blas1.h"
#include "Mesh.h"
#include "Potentials.h"
#include "ProjectedMatricesInterface.h"
#include "ProjectedMatricesSparse.h"
#include "ReplicatedMatrix.h"

#ifdef MGMOL_USE_SCALAPACK
#include "DistMatrix.h"
Expand Down Expand Up @@ -75,6 +70,7 @@ void MGmol<LocGridOrbitals<ORBDTYPE>>::computeHij(
}
}

template <>
template <>
void MGmol<LocGridOrbitals<ORBDTYPE>>::computeHij(
LocGridOrbitals<ORBDTYPE>& orbitals_i,
Expand Down Expand Up @@ -113,101 +109,52 @@ void MGmol<LocGridOrbitals<ORBDTYPE>>::computeHij(

// sparsify matrix rows according to pattern/ clear rows corresponding
// to non-centered data
std::vector<bool> pattern(mat.n(), 0);
for (std::vector<int>::iterator it = locfcns.begin();
it != locfcns.end(); ++it)
{
const int* rindex = (int*)mat.getTableValue(*it);
pattern[*rindex] = 1;
}
mat.sparsify(pattern);
mat.sparsify(locfcns);

DataDistribution distributor(
"Hij", 2 * (*lrs_).max_radii(), myPEenv, domain);
distributor.updateLocalRows(mat, true);
}
}

#ifdef MGMOL_USE_SCALAPACK
template <class OrbitalsType>
void MGmol<OrbitalsType>::computeHij_private(OrbitalsType& orbitals_i,
template <class MatrixType>
void MGmol<OrbitalsType>::computeHij(OrbitalsType& orbitals_i,
OrbitalsType& orbitals_j, const Ions& ions,
const KBPsiMatrixSparse* const kbpsi_i,
const KBPsiMatrixSparse* const kbpsi_j,
dist_matrix::DistMatrix<DISTMATDTYPE>& hij)
const KBPsiMatrixSparse* const kbpsi_j, MatrixType& hij,
const bool consolidate)
{
(void)consolidate;

#ifdef PRINT_OPERATIONS
if (onpe0) os_ << "computeHij() at line " << __LINE__ << std::endl;
#endif

hij.clear();

SquareSubMatrix<double> submat(kbpsi_i->computeHvnlMatrix(kbpsi_j, ions));

SquareSubMatrix2DistMatrix* ss2dm = SquareSubMatrix2DistMatrix::instance();
ss2dm->accumulate(submat, hij, 0.);
kbpsi_i->computeHvnlMatrix(kbpsi_j, ions, hij);

// add local Hamiltonian part to phi^T*H*phi
hamiltonian_->addHlocal2matrix(orbitals_i, orbitals_j, hij, true);
}

template <>
template <>
void MGmol<LocGridOrbitals<ORBDTYPE>>::computeHij(
LocGridOrbitals<ORBDTYPE>& orbitals_i,
LocGridOrbitals<ORBDTYPE>& orbitals_j, const Ions& ions,
const KBPsiMatrixSparse* const kbpsi,
const KBPsiMatrixSparse* const kbpsi_j,
dist_matrix::DistMatrix<DISTMATDTYPE>& hij, const bool consolidate)
{
(void)consolidate;

computeHij_private(orbitals_i, orbitals_j, ions, kbpsi, kbpsi_j, hij);
}

template <>
template <>
void MGmol<ExtendedGridOrbitals<ORBDTYPE>>::computeHij(
ExtendedGridOrbitals<ORBDTYPE>& orbitals_i,
ExtendedGridOrbitals<ORBDTYPE>& orbitals_j, const Ions& ions,
const KBPsiMatrixSparse* const kbpsi,
const KBPsiMatrixSparse* const kbpsi_j,
dist_matrix::DistMatrix<DISTMATDTYPE>& hij, const bool consolidate)
{
(void)consolidate;

computeHij_private(orbitals_i, orbitals_j, ions, kbpsi, kbpsi_j, hij);
}

template <class OrbitalsType>
template <class MatrixType>
void MGmol<OrbitalsType>::computeHij(OrbitalsType& orbitals_i,
OrbitalsType& orbitals_j, const Ions& ions,
const KBPsiMatrixSparse* const kbpsi, dist_matrix::DistMatrix<double>& hij,
const KBPsiMatrixSparse* const kbpsi, MatrixType& hij,
const bool consolidate)
{
(void)consolidate;

computeHij_private(orbitals_i, orbitals_j, ions, kbpsi, hij);
}

template <class OrbitalsType>
void MGmol<OrbitalsType>::computeHij_private(OrbitalsType& orbitals_i,
OrbitalsType& orbitals_j, const Ions& ions,
const KBPsiMatrixSparse* const kbpsi, dist_matrix::DistMatrix<double>& hij)
{
#ifdef PRINT_OPERATIONS
if (onpe0) os_ << "computeHij() at line" << __LINE__ << std::endl;
#endif

SquareSubMatrix<double> submat(kbpsi->computeHvnlMatrix(ions));

SquareSubMatrix2DistMatrix* ss2dm = SquareSubMatrix2DistMatrix::instance();
ss2dm->accumulate(submat, hij, 0.);
kbpsi->computeHvnlMatrix(kbpsi, ions, hij);

// add local Hamiltonian part to phi^T*H*phi
hamiltonian_->addHlocal2matrix(orbitals_i, orbitals_j, hij, false);
}
#endif

template <class OrbitalsType>
void MGmol<OrbitalsType>::computeHij(OrbitalsType& orbitals_i,
Expand Down Expand Up @@ -396,3 +343,31 @@ void MGmol<OrbitalsType>::getHpsiAndTheta(Ions& ions, OrbitalsType& phi,

template class MGmol<LocGridOrbitals<ORBDTYPE>>;
template class MGmol<ExtendedGridOrbitals<ORBDTYPE>>;

#ifdef MGMOL_USE_SCALAPACK
template void
MGmol<LocGridOrbitals<ORBDTYPE>>::computeHij<dist_matrix::DistMatrix<double>>(
LocGridOrbitals<ORBDTYPE>& orbitals_i,
LocGridOrbitals<ORBDTYPE>& orbitals_j, const Ions& ions,
const KBPsiMatrixSparse* const kbpsi_i,
const KBPsiMatrixSparse* const kbpsi_j,
dist_matrix::DistMatrix<double>& mat, const bool consolidate);
template void
MGmol<LocGridOrbitals<ORBDTYPE>>::computeHij<dist_matrix::DistMatrix<double>>(
LocGridOrbitals<ORBDTYPE>& orbitals_i,
LocGridOrbitals<ORBDTYPE>& orbitals_j, const Ions& ions,
const KBPsiMatrixSparse* const kbpsi, dist_matrix::DistMatrix<double>& mat,
const bool consolidate);

template void MGmol<ExtendedGridOrbitals<ORBDTYPE>>::computeHij<
dist_matrix::DistMatrix<double>>(ExtendedGridOrbitals<ORBDTYPE>& orbitals_i,
ExtendedGridOrbitals<ORBDTYPE>& orbitals_j, const Ions& ions,
const KBPsiMatrixSparse* const kbpsi_i,
const KBPsiMatrixSparse* const kbpsi_j,
dist_matrix::DistMatrix<double>& mat, const bool consolidate);
template void MGmol<ExtendedGridOrbitals<ORBDTYPE>>::computeHij<
dist_matrix::DistMatrix<double>>(ExtendedGridOrbitals<ORBDTYPE>& orbitals_i,
ExtendedGridOrbitals<ORBDTYPE>& orbitals_j, const Ions& ions,
const KBPsiMatrixSparse* const kbpsi, dist_matrix::DistMatrix<double>& mat,
const bool consolidate);
#endif