Merged in DOSbugFix (pull request #581)

In dos.cc, different upperBoundEpsilon and lowerBoundEpsilon across ranks issue fixed Approved-by: Sambit Das Approved-by: Phani Motamarri
dftfeDevelopers · Apr 24, 2024 · 903f4a6 · 903f4a6
2 parents 9ce5c91 + fc31b96
commit 903f4a6
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Showing 2 changed files with 48 additions and 7 deletions.
diff --git a/src/dft/dos.cc b/src/dft/dos.cc
@@ -179,9 +179,24 @@ namespace dftfe
  const double totalEigenValues = eigenValuesAllkPoints.size();
  const double intervalSize = 0.001;
  const double sigma = C_kb * d_dftParamsPtr->TVal;
- const double lowerBoundEpsilon = 1.5 * eigenValuesAllkPoints[0];
- const double upperBoundEpsilon =
+ double lowerBoundEpsilon = 1.5 * eigenValuesAllkPoints[0];
+ double upperBoundEpsilon =
  eigenValuesAllkPoints[totalEigenValues - 1] * 1.5;
+
+ MPI_Allreduce(MPI_IN_PLACE,
+ &lowerBoundEpsilon,
+ 1,
+ dataTypes::mpi_type_id(&lowerBoundEpsilon),
+ MPI_MIN,
+ interpoolcomm);
+
+ MPI_Allreduce(MPI_IN_PLACE,
+ &upperBoundEpsilon,
+ 1,
+ dataTypes::mpi_type_id(&upperBoundEpsilon),
+ MPI_MAX,
+ interpoolcomm);
+
  const unsigned int numberIntervals =
  std::ceil((upperBoundEpsilon - lowerBoundEpsilon) / intervalSize);
 
@@ -386,6 +401,21 @@ namespace dftfe
  double lowerBoundEpsilon = 1.5 * eigenValuesAllkPoints[0];
  double upperBoundEpsilon =
  eigenValuesAllkPoints[totalEigenValues - 1] * 1.5;
+
+ MPI_Allreduce(MPI_IN_PLACE,
+ &lowerBoundEpsilon,
+ 1,
+ dataTypes::mpi_type_id(&lowerBoundEpsilon),
+ MPI_MIN,
+ interpoolcomm);
+
+ MPI_Allreduce(MPI_IN_PLACE,
+ &upperBoundEpsilon,
+ 1,
+ dataTypes::mpi_type_id(&upperBoundEpsilon),
+ MPI_MAX,
+ interpoolcomm);
+
  unsigned int numberIntervals =
  std::ceil((upperBoundEpsilon - lowerBoundEpsilon) / intervalSize);
  unsigned int numberGlobalAtoms = atomLocations.size();
@@ -967,6 +997,20 @@ namespace dftfe
  double upperBoundEpsilon =
  eigenValuesAllkPoints[totalEigenValues - 1] * 1.5;
 
+ MPI_Allreduce(MPI_IN_PLACE,
+ &lowerBoundEpsilon,
+ 1,
+ dataTypes::mpi_type_id(&lowerBoundEpsilon),
+ MPI_MIN,
+ interpoolcomm);
+
+ MPI_Allreduce(MPI_IN_PLACE,
+ &upperBoundEpsilon,
+ 1,
+ dataTypes::mpi_type_id(&upperBoundEpsilon),
+ MPI_MAX,
+ interpoolcomm); 
+
  unsigned int numberIntervals =
  std::ceil((upperBoundEpsilon - lowerBoundEpsilon) / intervalSize);
  std::vector<double> partialDensityOfStates;

diff --git a/src/dft/kohnShamEigenSolve.cc b/src/dft/kohnShamEigenSolve.cc
@@ -1023,15 +1023,12 @@ namespace dftfe
  if (factor <= 0.0)
  {
  double temp2 = 1.0 / (1.0 + exp(factor));
- functionValue = (2.0 - d_dftParamsPtr->spinPolarized) *
- d_kPointWeights[kPoint] * temp2;
+ functionValue = (2.0 - d_dftParamsPtr->spinPolarized)*temp2;
  }
  else
  {
  double temp2 = 1.0 / (1.0 + exp(-factor));
- functionValue = (2.0 - d_dftParamsPtr->spinPolarized) *
- d_kPointWeights[kPoint] * exp(-factor) *
- temp2;
+ functionValue = (2.0 - d_dftParamsPtr->spinPolarized) * exp(-factor) * temp2;
  }
  if (functionValue > 1e-3)
  highestOccupiedState = i;