Merged in mixingPerfFix (pull request #550)

Quadrature mixing performance fix Approved-by: Sambit Das Approved-by: Phani Motamarri
dftfeDevelopers · Dec 20, 2023 · 0e1e8f5 · 0e1e8f5
2 parents 9e8bf2d + af310a9
commit 0e1e8f5
Showing 1 changed file with 23 additions and 32 deletions.
diff --git a/src/dft/dft.cc b/src/dft/dft.cc
@@ -4831,11 +4831,9 @@ namespace dftfe
  {
  if (cell->is_locally_owned())
  {
- for (unsigned int iQuad = 0; iQuad < numQuadPoints; iQuad++)
- {
- rhoValuesVector[iElem * numQuadPoints + iQuad] =
- (*rhoValues)[cell->id()][iQuad];
- }
+ std::memcpy(rhoValuesVector.data() + iElem * numQuadPoints,
+ (*rhoValues)[cell->id()].data(),
+ numQuadPoints * sizeof(double));
  iElem++;
  }
  }
@@ -4871,11 +4869,9 @@ namespace dftfe
  {
  if (cell->is_locally_owned())
  {
- for (unsigned int iQuad = 0; iQuad < numQuadPoints; iQuad++)
- {
- (*rhoValues)[cell->id()][iQuad] =
- rhoValuesVector[iElem * numQuadPoints + iQuad];
- }
+ std::memcpy((*rhoValues)[cell->id()].data(),
+ rhoValuesVector.data() + iElem * numQuadPoints,
+ numQuadPoints * sizeof(double));
  iElem++;
  }
  }
@@ -4915,11 +4911,9 @@ namespace dftfe
  {
  if (cell->is_locally_owned())
  {
- for (unsigned int iQuad = 0; iQuad < numQuadPoints; iQuad++)
- {
- gradRhoValuesVector[iElem * numQuadPoints + iQuad] =
- (*gradRhoValues)[cell->id()][iQuad];
- }
+ std::memcpy(gradRhoValuesVector.data() + iElem * numQuadPoints,
+ (*gradRhoValues)[cell->id()].data(),
+ numQuadPoints * sizeof(double));
  iElem++;
  }
  }
@@ -4956,11 +4950,9 @@ namespace dftfe
  {
  if (cell->is_locally_owned())
  {
- for (unsigned int iQuad = 0; iQuad < numQuadPoints; iQuad++)
- {
- (*gradRhoValues)[cell->id()][iQuad] =
- gradRhoValuesVector[iElem * numQuadPoints + iQuad];
- }
+ std::memcpy((*gradRhoValues)[cell->id()].data(),
+ gradRhoValuesVector.data() + iElem * numQuadPoints,
+ numQuadPoints * sizeof(double));
  iElem++;
  }
  }
@@ -4992,11 +4984,11 @@ namespace dftfe
  {
  if (cell->is_locally_owned())
  {
+ auto rho = (*rhoValues)[cell->id()];
+ auto rhoSpin = (*rhoSpinValues)[cell->id()];
  for (unsigned int iQuad = 0; iQuad < numQuadPoints; iQuad++)
  {
- (*rhoValues)[cell->id()][iQuad] =
- (*rhoSpinValues)[cell->id()][2 * iQuad + 0] +
- (*rhoSpinValues)[cell->id()][2 * iQuad + 1];
+ rho[iQuad] = rhoSpin[2 * iQuad + 0] + rhoSpin[2 * iQuad + 1];
  }
  iElem++;
  }
@@ -5030,17 +5022,16 @@ namespace dftfe
  {
  if (cell->is_locally_owned())
  {
+ auto gradRho = (*gradRhoValues)[cell->id()];
+ auto gradRhoSpin = (*gradRhoSpinValues)[cell->id()];
  for (unsigned int iQuad = 0; iQuad < numQuadPoints; iQuad++)
  {
- ((*gradRhoValues)[cell->id()][3 * iQuad + 0]) =
- ((*gradRhoSpinValues)[cell->id()][6 * iQuad + 0]) +
- ((*gradRhoSpinValues)[cell->id()][6 * iQuad + 3]);
- ((*gradRhoValues)[cell->id()][3 * iQuad + 1]) =
- ((*gradRhoSpinValues)[cell->id()][6 * iQuad + 1]) +
- ((*gradRhoInValuesSpinPolarized)[cell->id()][6 * iQuad + 4]);
- ((*gradRhoValues)[cell->id()][3 * iQuad + 2]) =
- ((*gradRhoSpinValues)[cell->id()][6 * iQuad + 2]) +
- ((*gradRhoSpinValues)[cell->id()][6 * iQuad + 5]);
+ gradRho[3 * iQuad + 0] =
+ (gradRhoSpin[6 * iQuad + 0]) + (gradRhoSpin[6 * iQuad + 3]);
+ gradRho[3 * iQuad + 1] =
+ (gradRhoSpin[6 * iQuad + 1]) + (gradRhoSpin[6 * iQuad + 4]);
+ gradRho[3 * iQuad + 2] =
+ (gradRhoSpin[6 * iQuad + 2]) + (gradRhoSpin[6 * iQuad + 5]);
  }
  iElem++;
  }