added assert check for wavefunctions storage size exceeding integer b…

…ounds

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