BelosDGKSOrthoManager.hpp

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//                 Belos: Block Linear Solvers Package
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#ifndef BELOS_DGKS_ORTHOMANAGER_HPP
#define BELOS_DGKS_ORTHOMANAGER_HPP

// #define ORTHO_DEBUG

#include "BelosConfigDefs.hpp"
#include "BelosMultiVecTraits.hpp"
#include "BelosOperatorTraits.hpp"
#include "BelosMatOrthoManager.hpp"

namespace Belos {

  template<class ScalarType, class MV, class OP>
  class DGKSOrthoManager : public MatOrthoManager<ScalarType,MV,OP> {

  private:
    typedef typename Teuchos::ScalarTraits<ScalarType>::magnitudeType MagnitudeType;
    typedef typename Teuchos::ScalarTraits<MagnitudeType> MGT;
    typedef Teuchos::ScalarTraits<ScalarType>  SCT;
    typedef MultiVecTraits<ScalarType,MV>      MVT;
    typedef OperatorTraits<ScalarType,MV,OP>   OPT;

  public:
    


    DGKSOrthoManager( const std::string& label = "Belos",
                      Teuchos::RCP<const OP> Op = Teuchos::null,
          const int max_blk_ortho = 2,
          const MagnitudeType blk_tol = 10*MGT::squareroot( MGT::eps() ),
          const MagnitudeType dep_tol = MGT::one()/MGT::squareroot( 2*MGT::one() ),
          const MagnitudeType sing_tol = 10*MGT::eps() )
      : MatOrthoManager<ScalarType,MV,OP>(Op), 
  max_blk_ortho_( max_blk_ortho ),
  blk_tol_( blk_tol ),
  dep_tol_( dep_tol ),
  sing_tol_( sing_tol ),
  label_( label )
    {
        std::string orthoLabel = label_ + ": Orthogonalization";
        timerOrtho_ = Teuchos::TimeMonitor::getNewTimer( orthoLabel );
    }    

    ~DGKSOrthoManager() {}




    void setBlkTol( const MagnitudeType blk_tol ) { blk_tol_ = blk_tol; }

    void setDepTol( const MagnitudeType dep_tol ) { dep_tol_ = dep_tol; }

    void setSingTol( const MagnitudeType sing_tol ) { sing_tol_ = sing_tol; }

    MagnitudeType getBlkTol() const { return blk_tol_; } 

    MagnitudeType getDepTol() const { return dep_tol_; } 

    MagnitudeType getSingTol() const { return sing_tol_; } 





    void project ( MV &X, Teuchos::RCP<MV> MX, 
                   Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
                   Teuchos::Array<Teuchos::RCP<const MV> > Q) const;


    void project ( MV &X, 
                   Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
                   Teuchos::Array<Teuchos::RCP<const MV> > Q) const {
      project(X,Teuchos::null,C,Q);
    }


 
    int normalize ( MV &X, Teuchos::RCP<MV> MX, 
                    Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > B) const;


    int normalize ( MV &X, Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > B ) const {
      return normalize(X,Teuchos::null,B);
    }


    int projectAndNormalize ( MV &X, Teuchos::RCP<MV> MX, 
                              Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
                              Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > B, 
                              Teuchos::Array<Teuchos::RCP<const MV> > Q) const;

    int projectAndNormalize ( MV &X, 
                              Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
                              Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > B, 
                              Teuchos::Array<Teuchos::RCP<const MV> > Q ) const {
      return projectAndNormalize(X,Teuchos::null,C,B,Q);
    }




    typename Teuchos::ScalarTraits<ScalarType>::magnitudeType 
    orthonormError(const MV &X) const {
      return orthonormError(X,Teuchos::null);
    }

    typename Teuchos::ScalarTraits<ScalarType>::magnitudeType 
    orthonormError(const MV &X, Teuchos::RCP<const MV> MX) const;

    typename Teuchos::ScalarTraits<ScalarType>::magnitudeType 
    orthogError(const MV &X1, const MV &X2) const {
      return orthogError(X1,Teuchos::null,X2);
    }

    typename Teuchos::ScalarTraits<ScalarType>::magnitudeType 
    orthogError(const MV &X1, Teuchos::RCP<const MV> MX1, const MV &X2) const;




    void setLabel(const std::string& label);

    const std::string& getLabel() const { return label_; }


  private:
    
    int max_blk_ortho_;
    MagnitudeType blk_tol_;
    MagnitudeType dep_tol_;
    MagnitudeType sing_tol_;

    std::string label_;
    Teuchos::RCP<Teuchos::Time> timerOrtho_;

    int findBasis(MV &X, Teuchos::RCP<MV> MX, 
      Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > C, 
      bool completeBasis, int howMany = -1 ) const;
    
    bool blkOrtho ( MV &X, Teuchos::RCP<MV> MX, 
        Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
        Teuchos::Array<Teuchos::RCP<const MV> > Q) const;

    int blkOrthoSing ( MV &X, Teuchos::RCP<MV> MX, 
           Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
           Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > B, 
           Teuchos::Array<Teuchos::RCP<const MV> > Q) const;    
  };

  // Set the label for this orthogonalization manager and create new timers if it's changed
  template<class ScalarType, class MV, class OP>
  void DGKSOrthoManager<ScalarType,MV,OP>::setLabel(const std::string& label)
  {
    if (label != label_) {
      label_ = label;
      std::string orthoLabel = label_ + ": Orthogonalization";
      timerOrtho_ = Teuchos::TimeMonitor::getNewTimer(orthoLabel);
    }
  }

  // Compute the distance from orthonormality
  template<class ScalarType, class MV, class OP>
  typename Teuchos::ScalarTraits<ScalarType>::magnitudeType 
  DGKSOrthoManager<ScalarType,MV,OP>::orthonormError(const MV &X, Teuchos::RCP<const MV> MX) const {
    const ScalarType ONE = SCT::one();
    int rank = MVT::GetNumberVecs(X);
    Teuchos::SerialDenseMatrix<int,ScalarType> xTx(rank,rank);
    innerProd(X,X,MX,xTx);
    for (int i=0; i<rank; i++) {
      xTx(i,i) -= ONE;
    }
    return xTx.normFrobenius();
  }

  // Compute the distance from orthogonality
  template<class ScalarType, class MV, class OP>
  typename Teuchos::ScalarTraits<ScalarType>::magnitudeType 
  DGKSOrthoManager<ScalarType,MV,OP>::orthogError(const MV &X1, Teuchos::RCP<const MV> MX1, const MV &X2) const {
    int r1 = MVT::GetNumberVecs(X1);
    int r2  = MVT::GetNumberVecs(X2);
    Teuchos::SerialDenseMatrix<int,ScalarType> xTx(r2,r1);
    innerProd(X2,X1,MX1,xTx);
    return xTx.normFrobenius();
  }

  // Find an Op-orthonormal basis for span(X) - span(W)
  template<class ScalarType, class MV, class OP>
  int DGKSOrthoManager<ScalarType, MV, OP>::projectAndNormalize(
                                    MV &X, Teuchos::RCP<MV> MX, 
                                    Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
                                    Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > B, 
                                    Teuchos::Array<Teuchos::RCP<const MV> > Q ) const {
    
    Teuchos::TimeMonitor orthotimer(*timerOrtho_);

    ScalarType    ONE  = SCT::one();
    ScalarType    ZERO  = SCT::zero();

    int nq = Q.length();
    int xc = MVT::GetNumberVecs( X );
    int xr = MVT::GetVecLength( X );
    int rank = xc;

    /* if the user doesn't want to store the coefficienets, 
     * allocate some local memory for them 
     */
    if ( B == Teuchos::null ) {
      B = Teuchos::rcp( new Teuchos::SerialDenseMatrix<int,ScalarType>(xc,xc) );
    }

    /******   DO NO MODIFY *MX IF _hasOp == false   ******/
    if (this->_hasOp) {
      if (MX == Teuchos::null) {
        // we need to allocate space for MX
        MX = MVT::Clone(X,MVT::GetNumberVecs(X));
        OPT::Apply(*(this->_Op),X,*MX);
      }
    }
    else {
      // Op == I  -->  MX = X (ignore it if the user passed it in)
      MX = Teuchos::rcp( &X, false );
    }

    int mxc = MVT::GetNumberVecs( *MX );
    int mxr = MVT::GetVecLength( *MX );

    // short-circuit
    TEST_FOR_EXCEPTION( xc == 0 || xr == 0, std::invalid_argument, "Belos::DGKSOrthoManager::projectAndNormalize(): X must be non-empty" );

    int numbas = 0;
    for (int i=0; i<nq; i++) {
      numbas += MVT::GetNumberVecs( *Q[i] );
    }

    // check size of B
    TEST_FOR_EXCEPTION( B->numRows() != xc || B->numCols() != xc, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::projectAndNormalize(): Size of X must be consistant with size of B" );
    // check size of X and MX
    TEST_FOR_EXCEPTION( xc<0 || xr<0 || mxc<0 || mxr<0, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::projectAndNormalize(): MVT returned negative dimensions for X,MX" );
    // check size of X w.r.t. MX 
    TEST_FOR_EXCEPTION( xc!=mxc || xr!=mxr, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::projectAndNormalize(): Size of X must be consistant with size of MX" );
    // check feasibility
    //TEST_FOR_EXCEPTION( numbas+xc > xr, std::invalid_argument, 
    //                    "Belos::DGKSOrthoManager::projectAndNormalize(): Orthogonality constraints not feasible" );

    // Some flags for checking dependency returns from the internal orthogonalization methods
    bool dep_flg = false;

    // Make a temporary copy of X and MX, just in case a block dependency is detected.
    Teuchos::RCP<MV> tmpX, tmpMX;
    tmpX = MVT::CloneCopy(X);
    if (this->_hasOp) {
      tmpMX = MVT::CloneCopy(*MX);
    }

    // Use the cheaper block orthogonalization.
    dep_flg = blkOrtho( X, MX, C, Q );

    // If a dependency has been detected in this block, then perform
    // the more expensive single-std::vector orthogonalization.
    if (dep_flg) {
      rank = blkOrthoSing( *tmpX, tmpMX, C, B, Q );

      // Copy tmpX back into X.
      MVT::MvAddMv( ONE, *tmpX, ZERO, *tmpX, X );
      if (this->_hasOp) {
  MVT::MvAddMv( ONE, *tmpMX, ZERO, *tmpMX, *MX );
      }
    } 
    else {
      // There is no dependency, so orthonormalize new block X
      rank = findBasis( X, MX, B, false );
      if (rank < xc) {
  // A dependency was found during orthonormalization of X,
  // rerun orthogonalization using more expensive single-std::vector orthogonalization.
  rank = blkOrthoSing( *tmpX, tmpMX, C, B, Q );

  // Copy tmpX back into X.
  MVT::MvAddMv( ONE, *tmpX, ZERO, *tmpX, X );
  if (this->_hasOp) {
    MVT::MvAddMv( ONE, *tmpMX, ZERO, *tmpMX, *MX );
  }
      }    
    }

    // this should not raise an std::exception; but our post-conditions oblige us to check
    TEST_FOR_EXCEPTION( rank > xc || rank < 0, std::logic_error, 
                        "Belos::DGKSOrthoManager::projectAndNormalize(): Debug error in rank variable." );

    // Return the rank of X.
    return rank;
  }



  // Find an Op-orthonormal basis for span(X), with rank numvectors(X)
  template<class ScalarType, class MV, class OP>
  int DGKSOrthoManager<ScalarType, MV, OP>::normalize(
                                MV &X, Teuchos::RCP<MV> MX, 
                                Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > B ) const {

    Teuchos::TimeMonitor orthotimer(*timerOrtho_);

    // call findBasis, with the instruction to try to generate a basis of rank numvecs(X)
    return findBasis(X, MX, B, true);
  }



  template<class ScalarType, class MV, class OP>
  void DGKSOrthoManager<ScalarType, MV, OP>::project(
                          MV &X, Teuchos::RCP<MV> MX, 
                          Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
                          Teuchos::Array<Teuchos::RCP<const MV> > Q) const {
    // For the inner product defined by the operator Op or the identity (Op == 0)
    //   -> Orthogonalize X against each Q[i]
    // Modify MX accordingly
    //
    // Note that when Op is 0, MX is not referenced
    //
    // Parameter variables
    //
    // X  : Vectors to be transformed
    //
    // MX : Image of the block std::vector X by the mass matrix
    //
    // Q  : Bases to orthogonalize against. These are assumed orthonormal, mutually and independently.
    //

    Teuchos::TimeMonitor orthotimer(*timerOrtho_);

    int xc = MVT::GetNumberVecs( X );
    int xr = MVT::GetVecLength( X );
    int nq = Q.length();
    std::vector<int> qcs(nq);
    // short-circuit
    if (nq == 0 || xc == 0 || xr == 0) {
      return;
    }
    int qr = MVT::GetVecLength ( *Q[0] );
    // if we don't have enough C, expand it with null references
    // if we have too many, resize to throw away the latter ones
    // if we have exactly as many as we have Q, this call has no effect
    C.resize(nq);


    /******   DO NO MODIFY *MX IF _hasOp == false   ******/
    if (this->_hasOp) {
      if (MX == Teuchos::null) {
        // we need to allocate space for MX
        MX = MVT::Clone(X,MVT::GetNumberVecs(X));
        OPT::Apply(*(this->_Op),X,*MX);
      }
    }
    else {
      // Op == I  -->  MX = X (ignore it if the user passed it in)
      MX = Teuchos::rcp( &X, false );
    }
    int mxc = MVT::GetNumberVecs( *MX );
    int mxr = MVT::GetVecLength( *MX );

    // check size of X and Q w.r.t. common sense
    TEST_FOR_EXCEPTION( xc<0 || xr<0 || mxc<0 || mxr<0, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::project(): MVT returned negative dimensions for X,MX" );
    // check size of X w.r.t. MX and Q
    TEST_FOR_EXCEPTION( xc!=mxc || xr!=mxr || xr!=qr, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::project(): Size of X not consistant with MX,Q" );

    // tally up size of all Q and check/allocate C
    int baslen = 0;
    for (int i=0; i<nq; i++) {
      TEST_FOR_EXCEPTION( MVT::GetVecLength( *Q[i] ) != qr, std::invalid_argument, 
                          "Belos::DGKSOrthoManager::project(): Q lengths not mutually consistant" );
      qcs[i] = MVT::GetNumberVecs( *Q[i] );
      TEST_FOR_EXCEPTION( qr < qcs[i], std::invalid_argument, 
                          "Belos::DGKSOrthoManager::project(): Q has less rows than columns" );
      baslen += qcs[i];

      // check size of C[i]
      if ( C[i] == Teuchos::null ) {
        C[i] = Teuchos::rcp( new Teuchos::SerialDenseMatrix<int,ScalarType>(qcs[i],xc) );
      }
      else {
        TEST_FOR_EXCEPTION( C[i]->numRows() != qcs[i] || C[i]->numCols() != xc , std::invalid_argument, 
                           "Belos::DGKSOrthoManager::project(): Size of Q not consistant with size of C" );
      }
    }

    // Use the cheaper block orthogonalization, don't check for rank deficiency.
    blkOrtho( X, MX, C, Q );

  }  

  // Find an Op-orthonormal basis for span(X), with the option of extending the subspace so that 
  // the rank is numvectors(X)
  template<class ScalarType, class MV, class OP>
  int DGKSOrthoManager<ScalarType, MV, OP>::findBasis(
                  MV &X, Teuchos::RCP<MV> MX, 
                  Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > B,
                  bool completeBasis, int howMany ) const {
    // For the inner product defined by the operator Op or the identity (Op == 0)
    //   -> Orthonormalize X 
    // Modify MX accordingly
    //
    // Note that when Op is 0, MX is not referenced
    //
    // Parameter variables
    //
    // X  : Vectors to be orthonormalized
    //
    // MX : Image of the multivector X under the operator Op
    //
    // Op  : Pointer to the operator for the inner product
    //
    //

    const ScalarType ONE  = SCT::one();
    const MagnitudeType ZERO = SCT::magnitude(SCT::zero());

    int xc = MVT::GetNumberVecs( X );
    int xr = MVT::GetVecLength( X );

    if (howMany == -1) {
      howMany = xc;
    }

    /*******************************************************
     *  If _hasOp == false, we will not reference MX below *
     *******************************************************/

    // if Op==null, MX == X (via pointer)
    // Otherwise, either the user passed in MX or we will allocated and compute it
    if (this->_hasOp) {
      if (MX == Teuchos::null) {
        // we need to allocate space for MX
        MX = MVT::Clone(X,xc);
        OPT::Apply(*(this->_Op),X,*MX);
      }
    }

    /* if the user doesn't want to store the coefficienets, 
     * allocate some local memory for them 
     */
    if ( B == Teuchos::null ) {
      B = Teuchos::rcp( new Teuchos::SerialDenseMatrix<int,ScalarType>(xc,xc) );
    }

    int mxc = (this->_hasOp) ? MVT::GetNumberVecs( *MX ) : xc;
    int mxr = (this->_hasOp) ? MVT::GetVecLength( *MX )  : xr;

    // check size of C, B
    TEST_FOR_EXCEPTION( xc == 0 || xr == 0, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::findBasis(): X must be non-empty" );
    TEST_FOR_EXCEPTION( B->numRows() != xc || B->numCols() != xc, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::findBasis(): Size of X not consistant with size of B" );
    TEST_FOR_EXCEPTION( xc != mxc || xr != mxr, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::findBasis(): Size of X not consistant with size of MX" );
    TEST_FOR_EXCEPTION( xc > xr, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::findBasis(): Size of X not feasible for normalization" );
    TEST_FOR_EXCEPTION( howMany < 0 || howMany > xc, std::invalid_argument, 
                        "Belos::DGKSOrthoManager::findBasis(): Invalid howMany parameter" );

    /* xstart is which column we are starting the process with, based on howMany
     * columns before xstart are assumed to be Op-orthonormal already
     */
    int xstart = xc - howMany;

    for (int j = xstart; j < xc; j++) {

      // numX is 
      // * number of currently orthonormal columns of X
      // * the index of the current column of X
      int numX = j;
      bool addVec = false;

      // Get a view of the std::vector currently being worked on.
      std::vector<int> index(1);
      index[0] = numX;
      Teuchos::RCP<MV> Xj = MVT::CloneView( X, index );
      Teuchos::RCP<MV> MXj;
      if ((this->_hasOp)) {
        // MXj is a view of the current std::vector in MX
        MXj = MVT::CloneView( *MX, index );
      }
      else {
        // MXj is a pointer to Xj, and MUST NOT be modified
        MXj = Xj;
      }

      // Get a view of the previous vectors.
      std::vector<int> prev_idx( numX );
      Teuchos::RCP<const MV> prevX, prevMX;

      if (numX > 0) {
        for (int i=0; i<numX; i++) {
          prev_idx[i] = i;
        }
        prevX = MVT::CloneView( X, prev_idx );
        if (this->_hasOp) {
          prevMX = MVT::CloneView( *MX, prev_idx );
        }
      } 

      // Make storage for these Gram-Schmidt iterations.
      Teuchos::SerialDenseMatrix<int,ScalarType> product(numX, 1);
      std::vector<ScalarType> oldDot( 1 ), newDot( 1 );
      //
      // Save old MXj std::vector and compute Op-norm
      //
      Teuchos::RCP<MV> oldMXj = MVT::CloneCopy( *MXj ); 
      MVT::MvDot( *Xj, *MXj, oldDot );
      // Xj^H Op Xj should be real and positive, by the hermitian positive definiteness of Op
      TEST_FOR_EXCEPTION( SCT::real(oldDot[0]) < ZERO, OrthoError, 
        "Belos::DGKSOrthoManager::findBasis(): Negative definiteness discovered in inner product" );

      if (numX > 0) {
  // Apply the first step of Gram-Schmidt
  
  // product <- prevX^T MXj
  innerProd(*prevX,*Xj,MXj,product);
  
  // Xj <- Xj - prevX prevX^T MXj   
  //     = Xj - prevX product
  MVT::MvTimesMatAddMv( -ONE, *prevX, product, ONE, *Xj );
  
  // Update MXj
  if (this->_hasOp) {
    // MXj <- Op*Xj_new
    //      = Op*(Xj_old - prevX prevX^T MXj)
    //      = MXj - prevMX product
    MVT::MvTimesMatAddMv( -ONE, *prevMX, product, ONE, *MXj );
  }
  
  // Compute new Op-norm
  MVT::MvDot( *Xj, *MXj, newDot );
  
  // Check if a correction is needed.
  if ( SCT::magnitude(newDot[0]) < SCT::magnitude(dep_tol_*oldDot[0]) ) {
    // Apply the second step of Gram-Schmidt
    // This is the same as above
    Teuchos::SerialDenseMatrix<int,ScalarType> P2(numX,1);
    
    innerProd(*prevX,*Xj,MXj,P2);
    product += P2;
    MVT::MvTimesMatAddMv( -ONE, *prevX, P2, ONE, *Xj );
    if ((this->_hasOp)) {
      MVT::MvTimesMatAddMv( -ONE, *prevMX, P2, ONE, *MXj );
    }
  } // if (newDot[0] < dep_tol_*oldDot[0])
  
      } // if (numX > 0)

        // Compute Op-norm with old MXj
      MVT::MvDot( *Xj, *oldMXj, newDot );

      // Check to see if the new std::vector is dependent.
      if (completeBasis) {
  //
  // We need a complete basis, so add random vectors if necessary
  //
  if ( SCT::magnitude(newDot[0]) < SCT::magnitude(sing_tol_*oldDot[0]) ) {
    
    // Add a random std::vector and orthogonalize it against previous vectors in block.
    addVec = true;
#ifdef ORTHO_DEBUG
    std::cout << "Belos::DGKSOrthoManager::findBasis() --> Random for column " << numX << std::endl;
#endif
    //
    Teuchos::RCP<MV> tempXj = MVT::Clone( X, 1 );
    Teuchos::RCP<MV> tempMXj;
    MVT::MvRandom( *tempXj );
    if (this->_hasOp) {
      tempMXj = MVT::Clone( X, 1 );
      OPT::Apply( *(this->_Op), *tempXj, *tempMXj );
    } 
    else {
      tempMXj = tempXj;
    }
    MVT::MvDot( *tempXj, *tempMXj, oldDot );
    //
    for (int num_orth=0; num_orth<max_blk_ortho_; num_orth++){
      innerProd(*prevX,*tempXj,tempMXj,product);
      MVT::MvTimesMatAddMv( -ONE, *prevX, product, ONE, *tempXj );
      if (this->_hasOp) {
        MVT::MvTimesMatAddMv( -ONE, *prevMX, product, ONE, *tempMXj );
      }
    }
    // Compute new Op-norm
    MVT::MvDot( *tempXj, *tempMXj, newDot );
    //
    if ( SCT::magnitude(newDot[0]) >= SCT::magnitude(oldDot[0]*sing_tol_) ) {
      // Copy std::vector into current column of _basisvecs
      MVT::MvAddMv( ONE, *tempXj, ZERO, *tempXj, *Xj );
      if (this->_hasOp) {
        MVT::MvAddMv( ONE, *tempMXj, ZERO, *tempMXj, *MXj );
      }
    }
    else {
      return numX;
    } 
  }
      }
      else {
  //
  // We only need to detect dependencies.
  //
  if ( SCT::magnitude(newDot[0]) < SCT::magnitude(oldDot[0]*blk_tol_) ) {
    return numX;
  }
      }
      
      // If we haven't left this method yet, then we can normalize the new std::vector Xj.
      // Normalize Xj.
      // Xj <- Xj / std::sqrt(newDot)
      ScalarType diag = SCT::squareroot(SCT::magnitude(newDot[0]));

      if (SCT::magnitude(diag) > ZERO) {      
        MVT::MvAddMv( ONE/diag, *Xj, ZERO, *Xj, *Xj );
        if (this->_hasOp) {
    // Update MXj.
    MVT::MvAddMv( ONE/diag, *MXj, ZERO, *MXj, *MXj );
        }
      }

      // If we've added a random std::vector, enter a zero in the j'th diagonal element.
      if (addVec) {
  (*B)(j,j) = ZERO;
      }
      else {
  (*B)(j,j) = diag;
      }

      // Save the coefficients, if we are working on the original std::vector and not a randomly generated one
      if (!addVec) {
  for (int i=0; i<numX; i++) {
    (*B)(i,j) = product(i,0);
  }
      }

    } // for (j = 0; j < xc; ++j)

    return xc;
  }

  // Routine to compute the block orthogonalization
  template<class ScalarType, class MV, class OP>
  bool 
  DGKSOrthoManager<ScalarType, MV, OP>::blkOrtho ( MV &X, Teuchos::RCP<MV> MX, 
               Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
               Teuchos::Array<Teuchos::RCP<const MV> > Q) const
  {
    int nq = Q.length();
    int xc = MVT::GetNumberVecs( X );
    bool dep_flg = false;
    const ScalarType ONE  = SCT::one();

    std::vector<int> qcs( nq );
    for (int i=0; i<nq; i++) {
      qcs[i] = MVT::GetNumberVecs( *Q[i] );
    }

    // Perform the Gram-Schmidt transformation for a block of vectors
    
    // Compute the initial Op-norms
    std::vector<ScalarType> oldDot( xc );
    MVT::MvDot( X, *MX, oldDot );

    Teuchos::Array<Teuchos::RCP<MV> > MQ(nq);
    // Define the product Q^T * (Op*X)
    for (int i=0; i<nq; i++) {
      // Multiply Q' with MX
      innerProd(*Q[i],X,MX,*C[i]);
      // Multiply by Q and subtract the result in X
      MVT::MvTimesMatAddMv( -ONE, *Q[i], *C[i], ONE, X );

      // Update MX, with the least number of applications of Op as possible
      if (this->_hasOp) {
        if (xc <= qcs[i]) {
          OPT::Apply( *(this->_Op), X, *MX);
        }
        else {
          // this will possibly be used again below; don't delete it
          MQ[i] = MVT::Clone( *Q[i], qcs[i] );
          OPT::Apply( *(this->_Op), *Q[i], *MQ[i] );
          MVT::MvTimesMatAddMv( -ONE, *MQ[i], *C[i], ONE, *MX );
        }
      }
    }

    // Do as many steps of classical Gram-Schmidt as required by max_blk_ortho_
    for (int j = 1; j < max_blk_ortho_; ++j) {
      
      for (int i=0; i<nq; i++) {
  Teuchos::SerialDenseMatrix<int,ScalarType> C2(*C[i]);
        
  // Apply another step of classical Gram-Schmidt
  innerProd(*Q[i],X,MX,C2);
  *C[i] += C2;
  MVT::MvTimesMatAddMv( -ONE, *Q[i], C2, ONE, X );
        
  // Update MX, with the least number of applications of Op as possible
  if (this->_hasOp) {
    if (MQ[i].get()) {
      // MQ was allocated and computed above; use it
      MVT::MvTimesMatAddMv( -ONE, *MQ[i], C2, ONE, *MX );
    }
    else if (xc <= qcs[i]) {
      // MQ was not allocated and computed above; it was cheaper to use X before and it still is
      OPT::Apply( *(this->_Op), X, *MX);
    }
  }
      } // for (int i=0; i<nq; i++)
    } // for (int j = 0; j < max_blk_ortho; ++j)
  
    // Compute new Op-norms
    std::vector<ScalarType> newDot(xc);
    MVT::MvDot( X, *MX, newDot );
 
    // Check to make sure the new block of vectors are not dependent on previous vectors
    for (int i=0; i<xc; i++){
      if (SCT::magnitude(newDot[i]) < SCT::magnitude(oldDot[i] * blk_tol_)) {
  dep_flg = true;
  break;
      }
    } // end for (i=0;...)

    return dep_flg;
  }
  
  // Routine to compute the block orthogonalization using single-std::vector orthogonalization
  template<class ScalarType, class MV, class OP>
  int
  DGKSOrthoManager<ScalarType, MV, OP>::blkOrthoSing ( MV &X, Teuchos::RCP<MV> MX, 
                   Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > C, 
                   Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > B, 
                   Teuchos::Array<Teuchos::RCP<const MV> > Q) const
  {
    const ScalarType ONE  = SCT::one();
    const ScalarType ZERO  = SCT::zero();
    
    int nq = Q.length();
    int xc = MVT::GetNumberVecs( X );
    std::vector<int> indX( 1 );
    std::vector<ScalarType> oldDot( 1 ), newDot( 1 );

    std::vector<int> qcs( nq );
    for (int i=0; i<nq; i++) {
      qcs[i] = MVT::GetNumberVecs( *Q[i] );
    }

    // Create pointers for the previous vectors of X that have already been orthonormalized.
    Teuchos::RCP<const MV> lastQ;
    Teuchos::RCP<MV> Xj, MXj;
    Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > lastC;

    // Perform the Gram-Schmidt transformation for each std::vector in the block of vectors.
    for (int j=0; j<xc; j++) {
      
      bool dep_flg = false;
      
      // Get a view of the previously orthogonalized vectors and B, add it to the arrays.
      if (j > 0) {
  std::vector<int> index( j );
  for (int ind=0; ind<j; ind++) {
    index[ind] = ind;
  }
  lastQ = MVT::CloneView( X, index );

  // Add these views to the Q and C arrays.
  Q.push_back( lastQ );
  C.push_back( B );
  qcs.push_back( MVT::GetNumberVecs( *lastQ ) );
      }
      
      // Get a view of the current std::vector in X to orthogonalize.
      indX[0] = j;
      Xj = MVT::CloneView( X, indX );
      if (this->_hasOp) {
  MXj = MVT::CloneView( *MX, indX );
      }
      else {
  MXj = Xj;
      }
      
      // Compute the initial Op-norms
      MVT::MvDot( *Xj, *MXj, oldDot );
      
      Teuchos::Array<Teuchos::RCP<MV> > MQ(Q.length());
      // Define the product Q^T * (Op*X)
      for (int i=0; i<Q.length(); i++) {

  // Get a view of the current serial dense matrix
  Teuchos::SerialDenseMatrix<int,ScalarType> tempC( Teuchos::View, *C[i], qcs[i], 1, 0, j );

  // Multiply Q' with MX
  innerProd(*Q[i],*Xj,MXj,tempC);
  // Multiply by Q and subtract the result in Xj
  MVT::MvTimesMatAddMv( -ONE, *Q[i], tempC, ONE, *Xj );
  
  // Update MXj, with the least number of applications of Op as possible
  if (this->_hasOp) {
    if (xc <= qcs[i]) {
      OPT::Apply( *(this->_Op), *Xj, *MXj);
    }
    else {
      // this will possibly be used again below; don't delete it
      MQ[i] = MVT::Clone( *Q[i], qcs[i] );
      OPT::Apply( *(this->_Op), *Q[i], *MQ[i] );
      MVT::MvTimesMatAddMv( -ONE, *MQ[i], tempC, ONE, *MXj );
    }
  }
      }
      
      // Compute the Op-norms
      MVT::MvDot( *Xj, *MXj, newDot );
      
      // Do one step of classical Gram-Schmidt orthogonalization 
      // with a second correction step if needed.
      
      if ( SCT::magnitude(newDot[0]) < SCT::magnitude(oldDot[0]*dep_tol_) ) {
  
  for (int i=0; i<Q.length(); i++) {
    Teuchos::SerialDenseMatrix<int,ScalarType> tempC( Teuchos::View, *C[i], qcs[i], 1, 0, j );
    Teuchos::SerialDenseMatrix<int,ScalarType> C2( qcs[i], 1 );
    
    // Apply another step of classical Gram-Schmidt
    innerProd(*Q[i],*Xj,MXj,C2);
    tempC += C2;
    MVT::MvTimesMatAddMv( -ONE, *Q[i], C2, ONE, *Xj );
    
    // Update MXj, with the least number of applications of Op as possible
    if (this->_hasOp) {
      if (MQ[i].get()) {
        // MQ was allocated and computed above; use it
        MVT::MvTimesMatAddMv( -ONE, *MQ[i], C2, ONE, *MXj );
      }
      else if (xc <= qcs[i]) {
        // MQ was not allocated and computed above; it was cheaper to use X before and it still is
        OPT::Apply( *(this->_Op), *Xj, *MXj);
      }
    }
  } // for (int i=0; i<Q.length(); i++)
  
  // Compute the Op-norms after the correction step.
  MVT::MvDot( *Xj, *MXj, newDot );
  
      } // if ()
      
      // Check for linear dependence.
      if (SCT::magnitude(newDot[0]) < SCT::magnitude(oldDot[0]*sing_tol_)) {
  dep_flg = true;
      }
      
      // Normalize the new std::vector if it's not dependent
      if (!dep_flg) {
  ScalarType diag = SCT::squareroot(SCT::magnitude(newDot[0]));
  
  MVT::MvAddMv( ONE/diag, *Xj, ZERO, *Xj, *Xj );
  if (this->_hasOp) {
    // Update MXj.
    MVT::MvAddMv( ONE/diag, *MXj, ZERO, *MXj, *MXj );
  }
  
  // Enter value on diagonal of B.
  (*B)(j,j) = diag;
      }
      else {
  // Create a random std::vector and orthogonalize it against all previous columns of Q.
  Teuchos::RCP<MV> tempXj = MVT::Clone( X, 1 );
  Teuchos::RCP<MV> tempMXj;
  MVT::MvRandom( *tempXj );
  if (this->_hasOp) {
    tempMXj = MVT::Clone( X, 1 );
    OPT::Apply( *(this->_Op), *tempXj, *tempMXj );
  } 
  else {
    tempMXj = tempXj;
  }
  MVT::MvDot( *tempXj, *tempMXj, oldDot );
  //
  for (int num_orth=0; num_orth<max_blk_ortho_; num_orth++) {
    
    for (int i=0; i<Q.length(); i++) {
      Teuchos::SerialDenseMatrix<int,ScalarType> product( qcs[i], 1 );
      
      // Apply another step of classical Gram-Schmidt
      innerProd(*Q[i],*tempXj,tempMXj,product);
      MVT::MvTimesMatAddMv( -ONE, *Q[i], product, ONE, *tempXj );
      
      // Update MXj, with the least number of applications of Op as possible
      if (this->_hasOp) {
        if (MQ[i].get()) {
    // MQ was allocated and computed above; use it
    MVT::MvTimesMatAddMv( -ONE, *MQ[i], product, ONE, *tempMXj );
        }
        else if (xc <= qcs[i]) {
    // MQ was not allocated and computed above; it was cheaper to use X before and it still is
    OPT::Apply( *(this->_Op), *tempXj, *tempMXj);
        }
      }
    } // for (int i=0; i<nq; i++)
    
  }
  
  // Compute the Op-norms after the correction step.
  MVT::MvDot( *tempXj, *tempMXj, newDot );
  
  // Copy std::vector into current column of Xj
  if ( SCT::magnitude(newDot[0]) >= SCT::magnitude(oldDot[0]*sing_tol_) ) {
    ScalarType diag = SCT::squareroot(SCT::magnitude(newDot[0]));
    
    // Enter value on diagonal of B.
    (*B)(j,j) = ZERO;

    // Copy std::vector into current column of _basisvecs
    MVT::MvAddMv( ONE/diag, *tempXj, ZERO, *tempXj, *Xj );
    if (this->_hasOp) {
      MVT::MvAddMv( ONE/diag, *tempMXj, ZERO, *tempMXj, *MXj );
    }
  }
  else {
    return j;
  } 
      } // if (!dep_flg)

      // Remove the vectors from array
      if (j > 0) {
  Q.resize( nq );
  C.resize( nq );
  qcs.resize( nq );
      }

    } // for (int j=0; j<xc; j++)

    return xc;
  }

} // namespace Belos

#endif // BELOS_DGKS_ORTHOMANAGER_HPP

---