Full mass matrix approach now only performed after scf is converged. …

…Related cleanups. Tested on Cu 3shell
ferroteam · Sep 6, 2019 · c1d93be · c1d93be
1 parent b3405ba
commit c1d93be
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Showing 9 changed files with 280 additions and 1,047 deletions.
diff --git a/include/chebyshevOrthogonalizedSubspaceIterationSolver.h b/include/chebyshevOrthogonalizedSubspaceIterationSolver.h
@@ -64,7 +64,8 @@ namespace dftfe{
  std::vector<double> & residuals,
  const MPI_Comm &interBandGroupComm,
  const bool useMixedPrec,
- const bool isFirstScf=false);
+ const bool isFirstScf=false,
+ const bool useFullMassMatrixGEP=false);
 
  /**
  * @brief Solve a generalized eigen problem.

diff --git a/include/dft.h b/include/dft.h
@@ -868,9 +868,10 @@ namespace dftfe {
  kohnShamDFTOperatorClass<FEOrder> & kohnShamDFTEigenOperator,
  chebyshevOrthogonalizedSubspaceIterationSolver & subspaceIterationSolver,
  std::vector<double> & residualNormWaveFunctions,
- const bool isSpectrumSplit,
- const bool useMixedPrec,
- const bool isFirstScf);
+ const bool isSpectrumSplit=false,
+ const bool useMixedPrec=false,
+ const bool isFirstScf=false,
+ const bool useFullMassMatrixGEP=false);
 
  void kohnShamEigenSpaceComputeNSCF(const unsigned int spinType,
  const unsigned int kPointIndex,

diff --git a/include/dftParameters.h b/include/dftParameters.h
@@ -68,7 +68,6 @@ namespace dftfe {
 
  extern std::string startingWFCType;
  extern unsigned int numCoreWfcRR;
- extern unsigned int numCoreWfcMixedPrec;
  extern bool useBatchGEMM;
  extern unsigned int wfcBlockSize;
  extern unsigned int chebyWfcBlockSize;

diff --git a/include/linearAlgebraOperations.h b/include/linearAlgebraOperations.h
@@ -290,30 +290,6 @@ namespace dftfe
  const bool useMixedPrec,
  std::vector<double> & eigenValues);
 
- /** @brief Solve GHEP in full mass matrix and spectrum split route. Direct diagonalization is used
- * (serial version using LAPACK, parallel version using ScaLAPACK)
- *
- * @param[in] operatorMatrix An object which has access to the given matrix
- * @param[in] X Given subspace as flattened array of multi-vectors.
- * @param[out] Y rotated subspace of top states
- * @param[in] numberComponents Number of vectors
- * @param[in] numberCoreStates Number of core states to be used for spectrum splitting
- * @param[in] interBandGroupComm interpool communicator for parallelization over band groups
- * @param[in] mpiComm domain decomposition communicator
- * @param[in] boolean flag for use of mixed precision (overrides parameter file settings if set to false)
- * @param[out] eigenValues of the Projected Hamiltonian
- */
- template<typename T>
- void rayleighRitzGEPFullMassMatrixSpectrumSplitDirect
- (operatorDFTClass & operatorMatrix,
- std::vector<T> & X,
- std::vector<T> & Y,
- const unsigned int numberComponents,
- const unsigned int numberCoreStates,
- const MPI_Comm &interBandGroupComm,
- const MPI_Comm &mpiComm,
- const bool useMixedPrec,
- std::vector<double> & eigenValues);
 
  /** @brief Compute Rayleigh-Ritz projection in case of spectrum split using direct diagonalization
  * (serial version using LAPACK, parallel version using ScaLAPACK)
@@ -356,15 +332,6 @@ namespace dftfe
  const MPI_Comm &interBandGroupComm,
  std::vector<double> & residualNorm);
 
-
- template<typename T>
- void computeGEPResidualNorm(operatorDFTClass & operatorMatrix,
- std::vector<T> & X,
- const std::vector<double> & eigenValues,
- const MPI_Comm &mpiComm,
- const MPI_Comm &interBandGroupComm,
- std::vector<double> & residualNorm);
-
  }
 
 }