OrthonormalizationFunctions.h

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/******************************************************************************
 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
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 * This file is part of the DFT-EFE code.                                     *
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 * DFT-EFE is free software: you can redistribute it and/or modify            *
 *   it under the terms of the Lesser GNU General Public License as           *
 *   published by the Free Software Foundation, either version 3 of           *
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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Avirup Sircar
 */
 
#ifndef dftefeOrthonormalizationFunctions_h
#define dftefeOrthonormalizationFunctions_h
 
#include <utils/TypeConfig.h>
#include <linearAlgebra/LinearAlgebraTypes.h>
#include <string>
#include <utils/MemorySpaceType.h>
#include <linearAlgebra/Vector.h>
#include <linearAlgebra/MultiVector.h>
#include <linearAlgebra/BlasLapackTypedef.h>
#include <linearAlgebra/OperatorContext.h>
#include <linearAlgebra/IdentityOperatorContext.h>
#include <linearAlgebra/ElpaScalapackManager.h>
#include <linearAlgebra/MultivectorScratch.h>
 
namespace dftefe
{
  namespace linearAlgebra
  {
    template <typename ValueTypeOperator,
              typename ValueTypeOperand,
              utils::MemorySpace memorySpace>
    class OrthonormalizationFunctions
    {
    public:
      using ValueType =
        blasLapack::scalar_type<ValueTypeOperator, ValueTypeOperand>;
      using RealType = blasLapack::real_type<ValueType>;
      using OpContext =
        OperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>;
 
      OrthonormalizationFunctions(
        const size_type             eigenVectorBatchSize,
        const ElpaScalapackManager &elpaScala,
        std::shared_ptr<const utils::mpi::MPIPatternP2P<memorySpace>>
                                                      mpiPatternP2P,
        std::shared_ptr<LinAlgOpContext<memorySpace>> linAlgOpContext,
        const bool                                    useScalpack = true,
        std::shared_ptr<MultivectorScratch<ValueType, memorySpace>> scratch =
          nullptr);
 
      ~OrthonormalizationFunctions() = default;
 
      OrthonormalizationError
      CholeskyGramSchmidt(
        MultiVector<ValueTypeOperand, memorySpace> &X,
        const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
                                                     ValueTypeOperand,
                                                     memorySpace>());
      OrthonormalizationError
      MultipassCGS(
        MultiVector<ValueTypeOperand, memorySpace> &X,
        size_type                                   maxPass,
        RealType                                    shiftTolerance,
        RealType                                    identityTolerance,
        const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
                                                     ValueTypeOperand,
                                                     memorySpace>());
 
      OrthonormalizationError
      MultipassLowdin(
        MultiVector<ValueTypeOperand, memorySpace> &X,
        size_type                                   maxPass,
        RealType                                    shiftTolerance,
        RealType                                    identityTolerance,
        MultiVector<ValueType, memorySpace> &       orthogonalizedX,
        const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
                                                     ValueTypeOperand,
                                                     memorySpace>());
 
      OrthonormalizationError
      ModifiedGramSchmidt(
        MultiVector<ValueTypeOperand, memorySpace> &X,
        MultiVector<ValueType, memorySpace> &       orthogonalizedX,
        const OpContext &B = IdentityOperatorContext<ValueTypeOperator,
                                                     ValueTypeOperand,
                                                     memorySpace>());
 
    private:
      void
      computeXTransOpX(MultiVector<ValueTypeOperand, memorySpace> &  X,
                       utils::MemoryStorage<ValueType, memorySpace> &S,
                       const OpContext &                             Op,
                       const bool &useBatched = true);
 
      void
      computeXTransOpX(MultiVector<ValueTypeOperand, memorySpace> &X,
                       const std::shared_ptr<const ProcessGrid> &  processGrid,
                       ScaLAPACKMatrix<ValueType> &overlapMatPar,
                       const OpContext &           Op);
 
      std::shared_ptr<MultiVector<ValueType, memorySpace>> d_XinBatchSmall,
        d_XinBatch, d_XoutBatchSmall, d_XoutBatch;
 
      size_type d_eigenVecBatchSize, d_batchSizeSmall;
 
      std::shared_ptr<MultivectorScratch<ValueType, memorySpace>> d_scratch;
 
      const ElpaScalapackManager *d_elpaScala;
      const bool                  d_useELPA;
      const bool                  d_useScalapack;
 
    }; // end of class OrthonormalizationFunctions
  }    // end of namespace linearAlgebra
} // end of namespace dftefe
#include <linearAlgebra/OrthonormalizationFunctions.t.cpp>
#endif