Merged in lowerBoundWantedSpectrumFix (pull request #586)

fix inconsistency in setting lower bound of wanted spectrum for chebyshev filtering Approved-by: Phani Motamarri
dftfeDevelopers · Apr 22, 2024 · 54f0a77 · 54f0a77
2 parents 894f70e + 274e7d5
commit 54f0a77
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Showing 2 changed files with 22 additions and 17 deletions.
diff --git a/src/dft/initElectronicFields.cc b/src/dft/initElectronicFields.cc
@@ -92,26 +92,28 @@ namespace dftfe
  mpi_communicator, "Overloaded constraint matrices initialized");
 
  //
- // initialize density and PSI/ interpolate from previous ground state
- // solution
+ // initialize PSI and density
  //
- for (unsigned int kPoint = 0;
- kPoint < (1 + d_dftParamsPtr->spinPolarized) * d_kPointWeights.size();
- ++kPoint)
+
+ AssertThrow(
+ (1 + d_dftParamsPtr->spinPolarized) * d_kPointWeights.size() *
+ d_numEigenValues <
+ INT_MAX / matrix_free_data.get_vector_partitioner()->local_size(),
+ dealii::ExcMessage(
+ "DFT-FE error: size of local wavefunctions storage exceeds integer bounds. Please increase number of MPI tasks"));
+
+ d_eigenVectorsFlattenedHost.resize(
+ (d_numEigenValues *
+ matrix_free_data.get_vector_partitioner()->local_size()) *
+ (1 + d_dftParamsPtr->spinPolarized) * d_kPointWeights.size(),
+ dataTypes::number(0.0));
+ if (d_numEigenValuesRR != d_numEigenValues)
  {
- d_eigenVectorsFlattenedHost.resize(
- (d_numEigenValues *
- matrix_free_data.get_vector_partitioner()->local_size()) *
+ d_eigenVectorsRotFracDensityFlattenedHost.resize(
+ d_numEigenValuesRR *
+  matrix_free_data.get_vector_partitioner()->local_size() *
  (1 + d_dftParamsPtr->spinPolarized) * d_kPointWeights.size(),
  dataTypes::number(0.0));
- if (d_numEigenValuesRR != d_numEigenValues)
- {
- d_eigenVectorsRotFracDensityFlattenedHost.resize(
- d_numEigenValuesRR *
- matrix_free_data.get_vector_partitioner()->local_size() *
- (1 + d_dftParamsPtr->spinPolarized) * d_kPointWeights.size(),
- dataTypes::number(0.0));
- }
  }
 
  pcout << std::endl

diff --git a/utils/dftParameters.cc b/utils/dftParameters.cc
@@ -1260,7 +1260,7 @@ namespace dftfe
  useMixedPrecXTHXSpectrumSplit = false;
  useMixedPrecSubspaceRotRR = false;
  useMixedPrecCommunOnlyXTHXCGSO = false;
- spectrumSplitStartingScfIter = 1;
+ spectrumSplitStartingScfIter = 0;
  useELPA = false;
  constraintsParallelCheck = true;
  createConstraintsFromSerialDofhandler = true;
@@ -2013,6 +2013,9 @@ namespace dftfe
  {
  spinMixingEnhancementFactor = 1.0;
  }
+
+ if (numCoreWfcRR == 0)
+ spectrumSplitStartingScfIter = 10000;
  }