libtrilinos-anasazi-dev 12.12.1-5 / usr / include / trilinos / AnasaziBlockDavidsonSolMgr.hpp

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#ifndef ANASAZI_BLOCKDAVIDSON_SOLMGR_HPP
#define ANASAZI_BLOCKDAVIDSON_SOLMGR_HPP

/*! \file AnasaziBlockDavidsonSolMgr.hpp
 *  \brief The Anasazi::BlockDavidsonSolMgr provides a solver manager for the BlockDavidson eigensolver.
*/

#include "AnasaziConfigDefs.hpp"
#include "AnasaziTypes.hpp"

#include "AnasaziEigenproblem.hpp"
#include "AnasaziSolverManager.hpp"
#include "AnasaziSolverUtils.hpp"

#include "AnasaziBlockDavidson.hpp"
#include "AnasaziBasicSort.hpp"
#include "AnasaziSVQBOrthoManager.hpp"
#include "AnasaziBasicOrthoManager.hpp"
#include "AnasaziStatusTestResNorm.hpp"
#include "AnasaziStatusTestWithOrdering.hpp"
#include "AnasaziStatusTestCombo.hpp"
#include "AnasaziStatusTestOutput.hpp"
#include "AnasaziBasicOutputManager.hpp"
#include "Teuchos_BLAS.hpp"
#include "Teuchos_LAPACK.hpp"
#include "Teuchos_TimeMonitor.hpp"
#ifdef TEUCHOS_DEBUG
#  include <Teuchos_FancyOStream.hpp>
#endif
#ifdef HAVE_MPI
#include <mpi.h>
#endif



/** \example BlockDavidson/BlockDavidsonEpetraEx.cpp
    This is an example of how to use the Anasazi::BlockDavidsonSolMgr solver manager to solve a standard eigenvalue problem, using Epetra data structures.
*/

/** \example BlockDavidson/BlockDavidsonEpetraExGen.cpp
    This is an example of how to use the Anasazi::BlockDavidsonSolMgr solver manager to solve a generalized eigenvalue problem, using Epetra data stuctures.
*/

/** \example BlockDavidson/BlockDavidsonEpetraExGenPrecIfpack.cpp
    This is an example of how to use the Anasazi::BlockDavidsonSolMgr solver manager to solve a generalized eigenvalue problem, using Epetra data structures and exploiting a incomplete Cholesky preconditioner from IFPACK.
*/


namespace Anasazi {


/*! \class BlockDavidsonSolMgr
 *
 *  \brief The BlockDavidsonSolMgr provides a powerful solver manager over the BlockDavidson eigensolver.
 *
 * This solver manager implements a hard-locking mechanism, whereby eigenpairs designated to be locked are moved from the eigensolver and placed in
 * auxilliary storage. The eigensolver is then restarted and continues to iterate, orthogonal to the locked eigenvectors.
 *
 * The solver manager provides to the solver a StatusTestCombo object constructed as follows:<br>
 *    &nbsp;&nbsp;&nbsp;<tt>combo = globaltest OR lockingtest OR debugtest</tt><br>
 * where
 *    - \c globaltest terminates computation when global convergence has been detected.<br>
 *      It is encapsulated in a StatusTestWithOrdering object, to ensure that computation is terminated
 *      only after the most significant eigenvalues/eigenvectors have met the convergence criteria.<br>
 *      If not specified via setGlobalStatusTest(), \c globaltest is a StatusTestResNorm object which tests the
 *      M-norms of the direct residuals relative to the Ritz values.
 *    - \c lockingtest halts BlockDavidson::iterate() in order to deflate converged eigenpairs for locking.<br>
 *      It will query the underlying BlockDavidson eigensolver to determine when eigenvectors should be locked.<br>
 *      If not specified via setLockingStatusTest(), \c lockingtest is a StatusTestResNorm object.
 *    - \c debugtest allows a user to specify additional monitoring of the iteration, encapsulated in a StatusTest object<br>
 *      If not specified via setDebugStatusTest(), \c debugtest is ignored.<br> 
 *      In most cases, it should return ::Failed; if it returns ::Passed, solve() will throw an AnasaziError exception.
 *
 * Additionally, the solver manager will terminate solve() after a specified number of restarts.
 * 
 * Much of this behavior is controlled via parameters and options passed to the
 * solver manager. For more information, see BlockDavidsonSolMgr().

 \ingroup anasazi_solver_framework

 \author Chris Baker, Ulrich Hetmaniuk, Rich Lehoucq, Heidi Thornquist
 */

template<class ScalarType, class MV, class OP>
class BlockDavidsonSolMgr : public SolverManager<ScalarType,MV,OP> {

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

  //! @name Constructors/Destructor
  //@{ 

  /*! \brief Basic constructor for BlockDavidsonSolMgr.
   *
   * This constructor accepts the Eigenproblem to be solved in addition
   * to a parameter list of options for the solver manager. These options include the following:
   *   - Solver parameters
   *      - \c "Which" - a \c string specifying the desired eigenvalues: SM, LM, SR or LR. Default: "SR"
   *      - \c "Block Size" - a \c int specifying the block size to be used by the underlying block Davidson solver. Default: problem->getNEV()
   *      - \c "Num Blocks" - a \c int specifying the number of blocks allocated for the Krylov basis. Default: 2
   *      - \c "Maximum Restarts" - a \c int specifying the maximum number of restarts the underlying solver is allowed to perform. Default: 20
   *      - \c "Verbosity" - a sum of MsgType specifying the verbosity. Default: ::Errors
   *   - Convergence parameters (if using default convergence test; see setGlobalStatusTest())
   *      - \c "Convergence Tolerance" - a \c MagnitudeType specifying the level that residual norms must reach to decide convergence. Default: machine precision.
   *      - \c "Relative Convergence Tolerance" - a \c bool specifying whether residuals norms should be scaled by their eigenvalues for the purposing of deciding convergence. Default: true
   *      - \c "Convergence Norm" - a \c string specifying the norm for convergence testing: "2" or "M" 
   *   - Locking parameters (if using default locking test; see setLockingStatusTest())
   *      - \c "Use Locking" - a \c bool specifying whether the algorithm should employ locking of converged eigenpairs. Default: false
   *      - \c "Max Locked" - a \c int specifying the maximum number of eigenpairs to be locked. Default: problem->getNEV()
   *      - \c "Locking Quorum" - a \c int specifying the number of eigenpairs that must meet the locking criteria before locking actually occurs. Default: 1
   *      - \c "Locking Tolerance" - a \c MagnitudeType specifying the level that residual norms must reach to decide locking. Default: 0.1*convergence tolerance
   *      - \c "Relative Locking Tolerance" - a \c bool specifying whether residuals norms should be scaled by their eigenvalues for the purposing of deciding locking. Default: true
   *      - \c "Locking Norm" - a \c string specifying the norm for locking testing: "2" or "M" 
   */
  BlockDavidsonSolMgr( const Teuchos::RCP<Eigenproblem<ScalarType,MV,OP> > &problem,
                             Teuchos::ParameterList &pl );

  //! Destructor.
  virtual ~BlockDavidsonSolMgr() {};
  //@}
  
  //! @name Accessor methods
  //@{ 

  //! Return the eigenvalue problem.
  const Eigenproblem<ScalarType,MV,OP>& getProblem() const {
    return *problem_;
  }

  //! Get the iteration count for the most recent call to \c solve().
  int getNumIters() const { 
    return numIters_; 
  }

  /*! \brief Return the timers for this object. 
   *
   * The timers are ordered as follows:
   *   - time spent in solve() routine
   *   - time spent restarting
   *   - time spent locking converged eigenvectors
   */
   Teuchos::Array<Teuchos::RCP<Teuchos::Time> > getTimers() const {
     return Teuchos::tuple(_timerSolve, _timerRestarting, _timerLocking);
   }

  //@}

  //! @name Solver application methods
  //@{ 
    
  /*! \brief This method performs possibly repeated calls to the underlying eigensolver's iterate() routine
   * until the problem has been solved (as decided by the solver manager) or the solver manager decides to 
   * quit.
   *
   * This method calls BlockDavidson::iterate(), which will return either because a specially constructed status test evaluates to ::Passed
   * or an exception is thrown.
   *
   * A return from BlockDavidson::iterate() signifies one of the following scenarios:
   *    - the maximum number of restarts has been exceeded. In this scenario, the solver manager will place\n
   *      all converged eigenpairs into the eigenproblem and return ::Unconverged.
   *    - the locking conditions have been met. In this scenario, some of the current eigenpairs will be removed\n
   *      from the eigensolver and placed into auxiliary storage. The eigensolver will be restarted with the remaining part of the Krylov subspace\n
   *      and some random information to replace the removed subspace.
   *    - global convergence has been met. In this case, the most significant NEV eigenpairs in the solver and locked storage  \n
   *      have met the convergence criterion. (Here, NEV refers to the number of eigenpairs requested by the Eigenproblem.)    \n
   *      In this scenario, the solver manager will return ::Converged.
   *
   * \returns ::ReturnType specifying:
   *     - ::Converged: the eigenproblem was solved to the specification required by the solver manager.
   *     - ::Unconverged: the eigenproblem was not solved to the specification desired by the solver manager.
  */
  ReturnType solve();

  //! Set the status test defining global convergence.
  void setGlobalStatusTest(const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > &global);

  //! Get the status test defining global convergence.
  const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > & getGlobalStatusTest() const;

  //! Set the status test defining locking.
  void setLockingStatusTest(const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > &locking);

  //! Get the status test defining locking.
  const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > & getLockingStatusTest() const;

  //! Set the status test for debugging.
  void setDebugStatusTest(const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > &debug);

  //! Get the status test for debugging.
  const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > & getDebugStatusTest() const;

  //@}

  private:
  Teuchos::RCP<Eigenproblem<ScalarType,MV,OP> > problem_;

  std::string whch_, ortho_;

  MagnitudeType convtol_, locktol_;
  int maxRestarts_;
  bool useLocking_;
  bool relconvtol_, rellocktol_;
  int blockSize_, numBlocks_, numIters_;
  int maxLocked_;
  int lockQuorum_;
  bool inSituRestart_;
  int numRestartBlocks_;
  enum ResType convNorm_, lockNorm_;

  Teuchos::RCP<Teuchos::Time> _timerSolve, _timerRestarting, _timerLocking;

  Teuchos::RCP<StatusTest<ScalarType,MV,OP> > globalTest_;
  Teuchos::RCP<StatusTest<ScalarType,MV,OP> > lockingTest_; 
  Teuchos::RCP<StatusTest<ScalarType,MV,OP> > debugTest_;
  
  Teuchos::RCP<BasicOutputManager<ScalarType> > printer_;
};


// Constructor
template<class ScalarType, class MV, class OP>
BlockDavidsonSolMgr<ScalarType,MV,OP>::BlockDavidsonSolMgr( 
        const Teuchos::RCP<Eigenproblem<ScalarType,MV,OP> > &problem,
        Teuchos::ParameterList &pl ) : 
  problem_(problem),
  whch_("SR"),
  ortho_("SVQB"),
  convtol_(MT::prec()),
  maxRestarts_(20),
  useLocking_(false),
  relconvtol_(true),
  rellocktol_(true),
  blockSize_(0),
  numBlocks_(0),
  numIters_(0),
  maxLocked_(0),
  lockQuorum_(1),
  inSituRestart_(false),
  numRestartBlocks_(1)
#ifdef ANASAZI_TEUCHOS_TIME_MONITOR
  , _timerSolve(Teuchos::TimeMonitor::getNewTimer("Anasazi: BlockDavidsonSolMgr::solve()")),
  _timerRestarting(Teuchos::TimeMonitor::getNewTimer("Anasazi: BlockDavidsonSolMgr restarting")),
  _timerLocking(Teuchos::TimeMonitor::getNewTimer("Anasazi: BlockDavidsonSolMgr locking"))
#endif
{
  TEUCHOS_TEST_FOR_EXCEPTION(problem_ == Teuchos::null,              std::invalid_argument, "Problem not given to solver manager.");
  TEUCHOS_TEST_FOR_EXCEPTION(!problem_->isProblemSet(),              std::invalid_argument, "Problem not set.");
  TEUCHOS_TEST_FOR_EXCEPTION(!problem_->isHermitian(),               std::invalid_argument, "Problem not symmetric.");
  TEUCHOS_TEST_FOR_EXCEPTION(problem_->getInitVec() == Teuchos::null,std::invalid_argument, "Problem does not contain initial vectors to clone from.");

  std::string strtmp;

  // which values to solve for
  whch_ = pl.get("Which",whch_);
  TEUCHOS_TEST_FOR_EXCEPTION(whch_ != "SM" && whch_ != "LM" && whch_ != "SR" && whch_ != "LR",std::invalid_argument, "Invalid sorting string.");

  // which orthogonalization to use
  ortho_ = pl.get("Orthogonalization",ortho_);
  if (ortho_ != "DGKS" && ortho_ != "SVQB") {
    ortho_ = "SVQB";
  }

  // convergence tolerance
  convtol_ = pl.get("Convergence Tolerance",convtol_);
  relconvtol_ = pl.get("Relative Convergence Tolerance",relconvtol_);
  strtmp = pl.get("Convergence Norm",std::string("2"));
  if (strtmp == "2") {
    convNorm_ = RES_2NORM;
  }
  else if (strtmp == "M") {
    convNorm_ = RES_ORTH;
  }
  else {
    TEUCHOS_TEST_FOR_EXCEPTION(true, std::invalid_argument, 
        "Anasazi::BlockDavidsonSolMgr: Invalid Convergence Norm.");
  }
  
  // locking tolerance
  useLocking_ = pl.get("Use Locking",useLocking_);
  rellocktol_ = pl.get("Relative Locking Tolerance",rellocktol_);
  // default: should be less than convtol_
  locktol_ = convtol_/10;
  locktol_ = pl.get("Locking Tolerance",locktol_);
  strtmp = pl.get("Locking Norm",std::string("2"));
  if (strtmp == "2") {
    lockNorm_ = RES_2NORM;
  }
  else if (strtmp == "M") {
    lockNorm_ = RES_ORTH;
  }
  else {
    TEUCHOS_TEST_FOR_EXCEPTION(true, std::invalid_argument, 
        "Anasazi::BlockDavidsonSolMgr: Invalid Locking Norm.");
  }

  // maximum number of restarts
  maxRestarts_ = pl.get("Maximum Restarts",maxRestarts_);

  // block size: default is nev()
  blockSize_ = pl.get("Block Size",problem_->getNEV());
  TEUCHOS_TEST_FOR_EXCEPTION(blockSize_ <= 0, std::invalid_argument,
                     "Anasazi::BlockDavidsonSolMgr: \"Block Size\" must be strictly positive.");
  numBlocks_ = pl.get("Num Blocks",2);
  TEUCHOS_TEST_FOR_EXCEPTION(numBlocks_ <= 1, std::invalid_argument,
                     "Anasazi::BlockDavidsonSolMgr: \"Num Blocks\" must be >= 1.");

  // max locked: default is nev(), must satisfy maxLocked_ + blockSize_ >= nev
  if (useLocking_) {
    maxLocked_ = pl.get("Max Locked",problem_->getNEV());
  }
  else {
    maxLocked_ = 0;
  }
  if (maxLocked_ == 0) {
    useLocking_ = false;
  }
  TEUCHOS_TEST_FOR_EXCEPTION(maxLocked_ < 0, std::invalid_argument,
                     "Anasazi::BlockDavidsonSolMgr: \"Max Locked\" must be positive.");
  TEUCHOS_TEST_FOR_EXCEPTION(maxLocked_ + blockSize_ < problem_->getNEV(), 
                     std::invalid_argument,
                     "Anasazi::BlockDavidsonSolMgr: Not enough storage space for requested number of eigenpairs.");
  TEUCHOS_TEST_FOR_EXCEPTION(static_cast<ptrdiff_t>(numBlocks_)*blockSize_ + maxLocked_ > MVT::GetGlobalLength(*problem_->getInitVec()),
                     std::invalid_argument,
                     "Anasazi::BlockDavidsonSolMgr: Potentially impossible orthogonality requests. Reduce basis size or locking size.");

  if (useLocking_) {
    lockQuorum_ = pl.get("Locking Quorum",lockQuorum_);
    TEUCHOS_TEST_FOR_EXCEPTION(lockQuorum_ <= 0,
                       std::invalid_argument,
                       "Anasazi::BlockDavidsonSolMgr: \"Locking Quorum\" must be strictly positive.");
  }

  // restart size
  numRestartBlocks_ = pl.get("Num Restart Blocks",numRestartBlocks_);
  TEUCHOS_TEST_FOR_EXCEPTION(numRestartBlocks_ <= 0, std::invalid_argument,
                     "Anasazi::BlockDavidsonSolMgr: \"Num Restart Blocks\" must be strictly positive.");
  TEUCHOS_TEST_FOR_EXCEPTION(numRestartBlocks_ >= numBlocks_, std::invalid_argument,
                     "Anasazi::BlockDavidsonSolMgr: \"Num Restart Blocks\" must be strictly less than \"Num Blocks\".");

  // restarting technique: V*Q or applyHouse(V,H,tau)
  if (pl.isParameter("In Situ Restarting")) {
    if (Teuchos::isParameterType<bool>(pl,"In Situ Restarting")) {
      inSituRestart_ = pl.get("In Situ Restarting",inSituRestart_);
    } else {
      inSituRestart_ = ( Teuchos::getParameter<int>(pl,"In Situ Restarting") != 0 );
    }
  }

  // output stream
  std::string fntemplate = "";
  bool allProcs = false;
  if (pl.isParameter("Output on all processors")) {
    if (Teuchos::isParameterType<bool>(pl,"Output on all processors")) {
      allProcs = pl.get("Output on all processors",allProcs);
    } else {
      allProcs = ( Teuchos::getParameter<int>(pl,"Output on all processors") != 0 );
    }
  }
  fntemplate = pl.get("Output filename template",fntemplate);
  int MyPID;
# ifdef HAVE_MPI
    // Initialize MPI
    int mpiStarted = 0;
    MPI_Initialized(&mpiStarted);
    if (mpiStarted) MPI_Comm_rank(MPI_COMM_WORLD, &MyPID);
    else MyPID=0;
# else 
    MyPID = 0;
# endif
  if (fntemplate != "") {
    std::ostringstream MyPIDstr;
    MyPIDstr << MyPID;
    // replace %d in fntemplate with MyPID
    int pos, start=0;
    while ( (pos = fntemplate.find("%d",start)) != -1 ) {
      fntemplate.replace(pos,2,MyPIDstr.str());
      start = pos+2;
    }
  }
  Teuchos::RCP<ostream> osp;
  if (fntemplate != "") {
    osp = Teuchos::rcp( new std::ofstream(fntemplate.c_str(),std::ios::out | std::ios::app) );
    if (!*osp) {
      osp = Teuchos::rcpFromRef(std::cout);
      std::cout << "Anasazi::BlockDavidsonSolMgr::constructor(): Could not open file for write: " << fntemplate << std::endl;
    }
  }
  else {
    osp = Teuchos::rcpFromRef(std::cout);
  }
  // Output manager
  int verbosity = Anasazi::Errors;
  if (pl.isParameter("Verbosity")) {
    if (Teuchos::isParameterType<int>(pl,"Verbosity")) {
      verbosity = pl.get("Verbosity", verbosity);
    } else {
      verbosity = (int)Teuchos::getParameter<Anasazi::MsgType>(pl,"Verbosity");
    }
  }
  if (allProcs) {
    // print on all procs
    printer_ = Teuchos::rcp( new BasicOutputManager<ScalarType>(verbosity,osp,MyPID) );
  }
  else {
    // print only on proc 0
    printer_ = Teuchos::rcp( new BasicOutputManager<ScalarType>(verbosity,osp,0) );
  }
}


// solve()
template<class ScalarType, class MV, class OP>
ReturnType 
BlockDavidsonSolMgr<ScalarType,MV,OP>::solve() {

  typedef SolverUtils<ScalarType,MV,OP> msutils;

  const int nev = problem_->getNEV();

#ifdef TEUCHOS_DEBUG
    Teuchos::RCP<Teuchos::FancyOStream>
      out = Teuchos::getFancyOStream(Teuchos::rcpFromRef(printer_->stream(Debug)));
    out->setShowAllFrontMatter(false).setShowProcRank(true);
    *out << "Entering Anasazi::BlockDavidsonSolMgr::solve()\n";
#endif

  //////////////////////////////////////////////////////////////////////////////////////
  // Sort manager
  Teuchos::RCP<BasicSort<MagnitudeType> > sorter = Teuchos::rcp( new BasicSort<MagnitudeType>(whch_) );

  //////////////////////////////////////////////////////////////////////////////////////
  // Status tests
  //
  // convergence
  Teuchos::RCP<StatusTest<ScalarType,MV,OP> > convtest;
  if (globalTest_ == Teuchos::null) {
    convtest = Teuchos::rcp( new StatusTestResNorm<ScalarType,MV,OP>(convtol_,nev,convNorm_,relconvtol_) );
  }
  else {
    convtest = globalTest_;
  }
  Teuchos::RCP<StatusTestWithOrdering<ScalarType,MV,OP> > ordertest 
    = Teuchos::rcp( new StatusTestWithOrdering<ScalarType,MV,OP>(convtest,sorter,nev) );
  // locking
  Teuchos::RCP<StatusTest<ScalarType,MV,OP> > locktest;
  if (useLocking_) {
    if (lockingTest_ == Teuchos::null) {
      locktest = Teuchos::rcp( new StatusTestResNorm<ScalarType,MV,OP>(locktol_,lockQuorum_,lockNorm_,rellocktol_) );
    }
    else {
      locktest = lockingTest_;
    }
  }
  // for a non-short-circuited OR test, the order doesn't matter
  Teuchos::Array<Teuchos::RCP<StatusTest<ScalarType,MV,OP> > > alltests;
  alltests.push_back(ordertest);
  if (locktest != Teuchos::null) alltests.push_back(locktest);
  if (debugTest_ != Teuchos::null) alltests.push_back(debugTest_);

  Teuchos::RCP<StatusTestCombo<ScalarType,MV,OP> > combotest
    = Teuchos::rcp( new StatusTestCombo<ScalarType,MV,OP>( StatusTestCombo<ScalarType,MV,OP>::OR, alltests) );
  // printing StatusTest
  Teuchos::RCP<StatusTestOutput<ScalarType,MV,OP> > outputtest;
  if ( printer_->isVerbosity(Debug) ) {
    outputtest = Teuchos::rcp( new StatusTestOutput<ScalarType,MV,OP>( printer_,combotest,1,Passed+Failed+Undefined ) );
  }
  else {
    outputtest = Teuchos::rcp( new StatusTestOutput<ScalarType,MV,OP>( printer_,combotest,1,Passed ) );
  }

  //////////////////////////////////////////////////////////////////////////////////////
  // Orthomanager
  Teuchos::RCP<MatOrthoManager<ScalarType,MV,OP> > ortho; 
  if (ortho_=="SVQB") {
    ortho = Teuchos::rcp( new SVQBOrthoManager<ScalarType,MV,OP>(problem_->getM()) );
  } else if (ortho_=="DGKS") {
    ortho = Teuchos::rcp( new BasicOrthoManager<ScalarType,MV,OP>(problem_->getM()) );
  } else {
    TEUCHOS_TEST_FOR_EXCEPTION(ortho_!="SVQB"&&ortho_!="DGKS",std::logic_error,"Anasazi::BlockDavidsonSolMgr::solve(): Invalid orthogonalization type.");
  }

  //////////////////////////////////////////////////////////////////////////////////////
  // Parameter list
  Teuchos::ParameterList plist;
  plist.set("Block Size",blockSize_);
  plist.set("Num Blocks",numBlocks_);

  //////////////////////////////////////////////////////////////////////////////////////
  // BlockDavidson solver
  Teuchos::RCP<BlockDavidson<ScalarType,MV,OP> > bd_solver 
    = Teuchos::rcp( new BlockDavidson<ScalarType,MV,OP>(problem_,sorter,printer_,outputtest,ortho,plist) );
  // set any auxiliary vectors defined in the problem
  Teuchos::RCP< const MV > probauxvecs = problem_->getAuxVecs();
  if (probauxvecs != Teuchos::null) {
    bd_solver->setAuxVecs( Teuchos::tuple< Teuchos::RCP<const MV> >(probauxvecs) );
  }

  //////////////////////////////////////////////////////////////////////////////////////
  // Storage
  // 
  // lockvecs will contain eigenvectors that have been determined "locked" by the status test
  int curNumLocked = 0;
  Teuchos::RCP<MV> lockvecs;
  // lockvecs is used to hold the locked eigenvectors, as well as for temporary storage when locking.
  // when locking, we will lock some number of vectors numnew, where numnew <= maxlocked - curlocked
  // we will produce numnew random vectors, which will go into the space with the new basis.
  // we will also need numnew storage for the image of these random vectors under A and M; 
  // columns [curlocked+1,curlocked+numnew] will be used for this storage
  if (maxLocked_ > 0) {
    lockvecs = MVT::Clone(*problem_->getInitVec(),maxLocked_);
  }
  std::vector<MagnitudeType> lockvals;
  //
  // Restarting occurs under two scenarios: when the basis is full and after locking.
  //
  // For the former, a new basis of size blockSize*numRestartBlocks is generated using the current basis
  // and the most significant primitive Ritz vectors (projected eigenvectors).
  //     [S,L] = eig(KK)
  //     S = [Sr St]   // some for "r"estarting, some are "t"runcated
  //     newV = V*Sr
  //     KK_new = newV'*K*newV = Sr'*V'*K*V*Sr = Sr'*KK*Sr
  //  Therefore, the only multivector operation needed is for the generation of newV.
  //
  //  * If the multiplication is explicit, it requires a workspace of blockSize*numRestartBlocks vectors. 
  //    This space must be specifically allocated for that task, as we don't have any space of that size.
  //    It (workMV) will be allocated at the beginning of solve()
  //  * Optionally, the multiplication can be performed implicitly, via a Householder QR factorization of 
  //    Sr. This can be done in situ, using the basis multivector contained in the solver. This requires
  //    that we cast away the const on the multivector returned from getState(). Workspace for this approach
  //    is a single vector. the solver's internal storage must be preserved (X,MX,KX,R), requiring us to 
  //    allocate this vector.
  //
  // For the latter (restarting after locking), the new basis is the same size as existing basis. If numnew
  // vectors are locked, they are deflated from the current basis and replaced with randomly generated 
  // vectors.
  //     [S,L] = eig(KK)
  //     S = [Sl Su]  // partitioned: "l"ocked and "u"nlocked
  //     newL = V*Sl = X(locked)
  //     defV = V*Su
  //     augV = rand(numnew)  // orthogonal to oldL,newL,defV,auxvecs
  //     newV = [defV augV]
  //     Kknew = newV'*K*newV = [Su'*KK*Su    defV'*K*augV]
  //                            [augV'*K*defV augV'*K*augV]
  //     locked = [oldL newL]
  // Clearly, this operation is more complicated than the previous.
  // Here is a list of the significant computations that need to be performed:
  // - newL will be put into space in lockvecs, but will be copied from getState().X at the end
  // - defV,augV will be stored in workspace the size of the current basis.
  //   - If inSituRestart==true, we compute defV in situ in bd_solver::V_ and
  //     put augV at the end of bd_solver::V_
  //   - If inSituRestart==false, we must have curDim vectors available for 
  //     defV and augV; we will allocate a multivector (workMV) at the beginning of solve()
  //     for this purpose.
  // - M*augV and K*augV are needed; they will be stored in lockvecs. As a result, newL will
  //   not be put into lockvecs until the end.
  //
  // Therefore, we must allocate workMV when ((maxRestarts_ > 0) || (useLocking_ == true)) && inSituRestart == false
  // It will be allocated to size (numBlocks-1)*blockSize
  //
  Teuchos::RCP<MV> workMV;
  if (inSituRestart_ == false) {
    // we need storage space to restart, either if we may lock or if may restart after a full basis
    if (useLocking_==true || maxRestarts_ > 0) {
      workMV = MVT::Clone(*problem_->getInitVec(),(numBlocks_-1)*blockSize_);
    }
    else {
      // we will never need to restart.
      workMV = Teuchos::null;
    }
  }
  else { // inSituRestart_ == true 
    // we will restart in situ, if we need to restart
    // three situation remain: 
    // - never restart                                       => no space needed
    // - only restart for locking (i.e., never restart full) => no space needed
    // - restart for full basis                              => need one vector
    if (maxRestarts_ > 0) {
      workMV = MVT::Clone(*problem_->getInitVec(),1);
    }
    else {
      workMV = Teuchos::null;
    }
  }

  // some consts and utils
  const ScalarType ONE = SCT::one();
  const ScalarType ZERO = SCT::zero();
  Teuchos::LAPACK<int,ScalarType> lapack;
  Teuchos::BLAS<int,ScalarType> blas;

  // go ahead and initialize the solution to nothing in case we throw an exception
  Eigensolution<ScalarType,MV> sol;
  sol.numVecs = 0;
  problem_->setSolution(sol);

  int numRestarts = 0;

  // enter solve() iterations
  {
#ifdef ANASAZI_TEUCHOS_TIME_MONITOR
    Teuchos::TimeMonitor slvtimer(*_timerSolve);
#endif

    // tell bd_solver to iterate
    while (1) {
      try {
        bd_solver->iterate();

        ////////////////////////////////////////////////////////////////////////////////////
        //
        // check user-specified debug test; if it passed, return an exception
        //
        ////////////////////////////////////////////////////////////////////////////////////
        if (debugTest_ != Teuchos::null && debugTest_->getStatus() == Passed) {
          throw AnasaziError("Anasazi::BlockDavidsonSolMgr::solve(): User-specified debug status test returned Passed.");
        }
        ////////////////////////////////////////////////////////////////////////////////////
        //
        // check convergence next
        //
        ////////////////////////////////////////////////////////////////////////////////////
        else if (ordertest->getStatus() == Passed ) {
          // we have convergence
          // ordertest->whichVecs() tells us which vectors from lockvecs and solver state are the ones we want
          // ordertest->howMany() will tell us how many
          break;
        }
        ////////////////////////////////////////////////////////////////////////////////////
        //
        // check for restarting before locking: if we need to lock, it will happen after the restart
        //
        ////////////////////////////////////////////////////////////////////////////////////
        else if ( bd_solver->getCurSubspaceDim() == bd_solver->getMaxSubspaceDim() ) {

#ifdef ANASAZI_TEUCHOS_TIME_MONITOR
          Teuchos::TimeMonitor restimer(*_timerRestarting);
#endif

          if ( numRestarts >= maxRestarts_ ) {
            break; // break from while(1){bd_solver->iterate()}
          }
          numRestarts++;

          printer_->stream(IterationDetails) << " Performing restart number " << numRestarts << " of " << maxRestarts_ << std::endl << std::endl;

          BlockDavidsonState<ScalarType,MV> state = bd_solver->getState();
          int curdim = state.curDim;
          int newdim = numRestartBlocks_*blockSize_;

#       ifdef TEUCHOS_DEBUG
          {
            std::vector<Value<ScalarType> > ritzvalues = bd_solver->getRitzValues();
            *out << "Ritz values from solver:\n";
            for (unsigned int i=0; i<ritzvalues.size(); i++) {
              *out << ritzvalues[i].realpart << " ";
            }
            *out << "\n";
          }
#       endif

          //
          // compute eigenvectors of the projected problem
          Teuchos::SerialDenseMatrix<int,ScalarType> S(curdim,curdim);
          std::vector<MagnitudeType> theta(curdim);
          int rank = curdim;
#       ifdef TEUCHOS_DEBUG
          {
            std::stringstream os;
            os << "KK before HEEV...\n"
              << *state.KK << "\n";
            *out << os.str();
          }
#       endif
          int info = msutils::directSolver(curdim,*state.KK,Teuchos::null,S,theta,rank,10);
          TEUCHOS_TEST_FOR_EXCEPTION(info != 0     ,std::logic_error,
              "Anasazi::BlockDavidsonSolMgr::solve(): error calling SolverUtils::directSolver.");       // this should never happen
          TEUCHOS_TEST_FOR_EXCEPTION(rank != curdim,std::logic_error,
              "Anasazi::BlockDavidsonSolMgr::solve(): direct solve did not compute all eigenvectors."); // this should never happen

#       ifdef TEUCHOS_DEBUG
          {
            std::stringstream os;
            *out << "Ritz values from heev(KK):\n";
            for (unsigned int i=0; i<theta.size(); i++) *out << theta[i] << " ";
            os << "\nRitz vectors from heev(KK):\n" 
                                                 << S << "\n";
            *out << os.str();
          }
#       endif

          // 
          // sort the eigenvalues (so that we can order the eigenvectors)
          {
            std::vector<int> order(curdim);
            sorter->sort(theta,Teuchos::rcpFromRef(order),curdim);
            //
            // apply the same ordering to the primitive ritz vectors
            msutils::permuteVectors(order,S);
          }
#       ifdef TEUCHOS_DEBUG
          {
            std::stringstream os;
            *out << "Ritz values from heev(KK) after sorting:\n";
            std::copy(theta.begin(), theta.end(), std::ostream_iterator<ScalarType>(*out, " "));
            os << "\nRitz vectors from heev(KK) after sorting:\n" 
              << S << "\n";
            *out << os.str();
          }
#       endif
          //
          // select the significant primitive ritz vectors
          Teuchos::SerialDenseMatrix<int,ScalarType> Sr(Teuchos::View,S,curdim,newdim);
#       ifdef TEUCHOS_DEBUG
          {
            std::stringstream os;
            os << "Significant primitive Ritz vectors:\n"
              << Sr << "\n";
            *out << os.str();
          }
#       endif
          //
          // generate newKK = Sr'*KKold*Sr
          Teuchos::SerialDenseMatrix<int,ScalarType> newKK(newdim,newdim);
          {
            Teuchos::SerialDenseMatrix<int,ScalarType> KKtmp(curdim,newdim), 
              KKold(Teuchos::View,*state.KK,curdim,curdim);
            int teuchosRet;
            // KKtmp = KKold*Sr
            teuchosRet = KKtmp.multiply(Teuchos::NO_TRANS,Teuchos::NO_TRANS,ONE,KKold,Sr,ZERO);
            TEUCHOS_TEST_FOR_EXCEPTION(teuchosRet != 0,std::logic_error,
                "Anasazi::BlockDavidsonSolMgr::solve(): Logic error calling SerialDenseMatrix::multiply.");
            // newKK = Sr'*KKtmp = Sr'*KKold*Sr
            teuchosRet = newKK.multiply(Teuchos::CONJ_TRANS,Teuchos::NO_TRANS,ONE,Sr,KKtmp,ZERO);
            TEUCHOS_TEST_FOR_EXCEPTION(teuchosRet != 0,std::logic_error,
                "Anasazi::BlockDavidsonSolMgr::solve(): Logic error calling SerialDenseMatrix::multiply.");
            // make it Hermitian in memory
            for (int j=0; j<newdim-1; ++j) {
              for (int i=j+1; i<newdim; ++i) {
                newKK(i,j) = SCT::conjugate(newKK(j,i));
              }
            }
          }
#       ifdef TEUCHOS_DEBUG
          {
            std::stringstream os;
            os << "Sr'*KK*Sr:\n"
              << newKK << "\n";
            *out << os.str();
          }
#       endif

          // prepare new state
          BlockDavidsonState<ScalarType,MV> rstate;
          rstate.curDim = newdim;
          rstate.KK = Teuchos::rcpFromRef(newKK);
          // 
          // we know that newX = newV*Sr(:,1:bS) = oldV*S(:1:bS) = oldX
          // the restarting preserves the Ritz vectors and residual
          // for the Ritz values, we want all of the values associated with newV. 
          // these have already been placed at the beginning of theta
          rstate.X  = state.X;
          rstate.KX = state.KX;
          rstate.MX = state.MX;
          rstate.R  = state.R;
          rstate.T  = Teuchos::rcp( new std::vector<MagnitudeType>(theta.begin(),theta.begin()+newdim) );

          if (inSituRestart_ == true) {
#         ifdef TEUCHOS_DEBUG
            *out << "Beginning in-situ restart...\n";
#         endif
            //
            // get non-const pointer to solver's basis so we can work in situ
            Teuchos::RCP<MV> solverbasis = Teuchos::rcp_const_cast<MV>(state.V);
            // 
            // perform Householder QR of Sr = Q [D;0], where D is unit diag.
            // WARNING: this will overwrite Sr; however, we do not need Sr anymore after this
            std::vector<ScalarType> tau(newdim), work(newdim);
            int geqrf_info;
            lapack.GEQRF(curdim,newdim,Sr.values(),Sr.stride(),&tau[0],&work[0],work.size(),&geqrf_info);
            TEUCHOS_TEST_FOR_EXCEPTION(geqrf_info != 0,std::logic_error,
                "Anasazi::BlockDavidsonSolMgr::solve(): error calling GEQRF during restarting.");
            if (printer_->isVerbosity(Debug)) {
              Teuchos::SerialDenseMatrix<int,ScalarType> R(Teuchos::Copy,Sr,newdim,newdim);
              for (int j=0; j<newdim; j++) {
                R(j,j) = SCT::magnitude(R(j,j)) - 1.0;
                for (int i=j+1; i<newdim; i++) {
                  R(i,j) = ZERO;
                }
              }
              printer_->stream(Debug) << "||Triangular factor of Sr - I||: " << R.normFrobenius() << std::endl;
            }
            // 
            // perform implicit oldV*Sr
            // this actually performs oldV*[Sr Su*M] = [newV truncV], for some unitary M
            // we are actually interested in only the first newdim vectors of the result
            {
              std::vector<int> curind(curdim);
              for (int i=0; i<curdim; i++) curind[i] = i;
              Teuchos::RCP<MV> oldV = MVT::CloneViewNonConst(*solverbasis,curind);
              msutils::applyHouse(newdim,*oldV,Sr,tau,workMV);
            }
            // 
            // put the new basis into the state for initialize()
            // the new basis is contained in the the first newdim columns of solverbasis
            // initialize() will recognize that pointer bd_solver.V_ == pointer rstate.V, and will neglect the copy.
            rstate.V = solverbasis;
          }
          else { // inSituRestart == false)
#         ifdef TEUCHOS_DEBUG
            *out << "Beginning ex-situ restart...\n";
#         endif
            // newV = oldV*Sr, explicitly. workspace is in workMV
            std::vector<int> curind(curdim), newind(newdim);
            for (int i=0; i<curdim; i++) curind[i] = i;
            for (int i=0; i<newdim; i++) newind[i] = i;
            Teuchos::RCP<const MV> oldV = MVT::CloneView(*state.V,curind);
            Teuchos::RCP<MV>       newV = MVT::CloneViewNonConst(*workMV ,newind);

            MVT::MvTimesMatAddMv(ONE,*oldV,Sr,ZERO,*newV);
            // 
            // put the new basis into the state for initialize()
            rstate.V = newV;
          }

          //
          // send the new state to the solver
          bd_solver->initialize(rstate);
        } // end of restarting
        ////////////////////////////////////////////////////////////////////////////////////
        //
        // check locking if we didn't converge or restart
        //
        ////////////////////////////////////////////////////////////////////////////////////
        else if (locktest != Teuchos::null && locktest->getStatus() == Passed) {

#ifdef ANASAZI_TEUCHOS_TIME_MONITOR
          Teuchos::TimeMonitor lcktimer(*_timerLocking);
#endif

          // 
          // get current state
          BlockDavidsonState<ScalarType,MV> state = bd_solver->getState();
          const int curdim = state.curDim;

          //
          // get number,indices of vectors to be locked
          TEUCHOS_TEST_FOR_EXCEPTION(locktest->howMany() <= 0,std::logic_error,
              "Anasazi::BlockDavidsonSolMgr::solve(): status test mistake: howMany() non-positive.");
          TEUCHOS_TEST_FOR_EXCEPTION(locktest->howMany() != (int)locktest->whichVecs().size(),std::logic_error,
              "Anasazi::BlockDavidsonSolMgr::solve(): status test mistake: howMany() not consistent with whichVecs().");
          // we should have room to lock vectors; otherwise, locking should have been deactivated
          TEUCHOS_TEST_FOR_EXCEPTION(curNumLocked == maxLocked_,std::logic_error,
              "Anasazi::BlockDavidsonSolMgr::solve(): status test mistake: locking not deactivated.");
          //
          // don't lock more than maxLocked_; we didn't allocate enough space.
          std::vector<int> tmp_vector_int;
          if (curNumLocked + locktest->howMany() > maxLocked_) {
            // just use the first of them
            tmp_vector_int.insert(tmp_vector_int.begin(),locktest->whichVecs().begin(),locktest->whichVecs().begin()+maxLocked_-curNumLocked);
          }
          else {
            tmp_vector_int = locktest->whichVecs();
          }
          const std::vector<int> lockind(tmp_vector_int);
          const int numNewLocked = lockind.size();
          //
          // generate indices of vectors left unlocked
          // curind = [0,...,curdim-1] = UNION( lockind, unlockind )
          const int numUnlocked = curdim-numNewLocked;
          tmp_vector_int.resize(curdim);
          for (int i=0; i<curdim; i++) tmp_vector_int[i] = i;
          const std::vector<int> curind(tmp_vector_int);       // curind = [0 ... curdim-1]
          tmp_vector_int.resize(numUnlocked); 
          std::set_difference(curind.begin(),curind.end(),lockind.begin(),lockind.end(),tmp_vector_int.begin());
          const std::vector<int> unlockind(tmp_vector_int);    // unlockind = [0 ... curdim-1] - lockind
          tmp_vector_int.clear();

          //
          // debug printing
          if (printer_->isVerbosity(Debug)) {
            printer_->print(Debug,"Locking vectors: ");
            for (unsigned int i=0; i<lockind.size(); i++) {printer_->stream(Debug) << " " << lockind[i];}
            printer_->print(Debug,"\n");
            printer_->print(Debug,"Not locking vectors: ");
            for (unsigned int i=0; i<unlockind.size(); i++) {printer_->stream(Debug) << " " << unlockind[i];}
            printer_->print(Debug,"\n");
          }

          //
          // we need primitive ritz vectors/values:
          // [S,L] = eig(oldKK)
          //
          // this will be partitioned as follows:
          //   locked: Sl = S(lockind)      // we won't actually need Sl
          // unlocked: Su = S(unlockind)
          //
          Teuchos::SerialDenseMatrix<int,ScalarType> S(curdim,curdim);
          std::vector<MagnitudeType> theta(curdim);
          {
            int rank = curdim;
            int info = msutils::directSolver(curdim,*state.KK,Teuchos::null,S,theta,rank,10);
            TEUCHOS_TEST_FOR_EXCEPTION(info != 0     ,std::logic_error,
                "Anasazi::BlockDavidsonSolMgr::solve(): error calling SolverUtils::directSolver.");       // this should never happen
            TEUCHOS_TEST_FOR_EXCEPTION(rank != curdim,std::logic_error,
                "Anasazi::BlockDavidsonSolMgr::solve(): direct solve did not compute all eigenvectors."); // this should never happen
            // 
            // sort the eigenvalues (so that we can order the eigenvectors)
            std::vector<int> order(curdim);
            sorter->sort(theta,Teuchos::rcpFromRef(order),curdim);
            //
            // apply the same ordering to the primitive ritz vectors
            msutils::permuteVectors(order,S);
          }
          //
          // select the unlocked ritz vectors
          // the indexing in unlockind is relative to the ordered primitive ritz vectors
          // (this is why we ordered theta,S above)
          Teuchos::SerialDenseMatrix<int,ScalarType> Su(curdim,numUnlocked);
          for (int i=0; i<numUnlocked; i++) {
            blas.COPY(curdim, S[unlockind[i]], 1, Su[i], 1);
          }


          //
          // newV has the following form:
          // newV = [defV augV]
          // - defV will be of size curdim - numNewLocked, and contain the generated basis: defV = oldV*Su
          // - augV will be of size numNewLocked, and contain random directions to make up for the lost space
          //
          // we will need a pointer to defV below to generate the off-diagonal block of newKK
          // go ahead and setup pointer to augV
          //
          Teuchos::RCP<MV> defV, augV;
          if (inSituRestart_ == true) {
            //
            // get non-const pointer to solver's basis so we can work in situ
            Teuchos::RCP<MV> solverbasis = Teuchos::rcp_const_cast<MV>(state.V);
            // 
            // perform Householder QR of Su = Q [D;0], where D is unit diag.
            // work on a copy of Su, since we need Su below to build newKK
            Teuchos::SerialDenseMatrix<int,ScalarType> copySu(Su);
            std::vector<ScalarType> tau(numUnlocked), work(numUnlocked);
            int info;
            lapack.GEQRF(curdim,numUnlocked,copySu.values(),copySu.stride(),&tau[0],&work[0],work.size(),&info);
            TEUCHOS_TEST_FOR_EXCEPTION(info != 0,std::logic_error,
                "Anasazi::BlockDavidsonSolMgr::solve(): error calling GEQRF during restarting.");
            if (printer_->isVerbosity(Debug)) {
              Teuchos::SerialDenseMatrix<int,ScalarType> R(Teuchos::Copy,copySu,numUnlocked,numUnlocked);
              for (int j=0; j<numUnlocked; j++) {
                R(j,j) = SCT::magnitude(R(j,j)) - 1.0;
                for (int i=j+1; i<numUnlocked; i++) {
                  R(i,j) = ZERO;
                }
              }
              printer_->stream(Debug) << "||Triangular factor of Su - I||: " << R.normFrobenius() << std::endl;
            }
            // 
            // perform implicit oldV*Su
            // this actually performs oldV*[Su Sl*M] = [defV lockV], for some unitary M
            // we are actually interested in only the first numUnlocked vectors of the result
            {
              Teuchos::RCP<MV> oldV = MVT::CloneViewNonConst(*solverbasis,curind);
              msutils::applyHouse(numUnlocked,*oldV,copySu,tau,workMV);
            }
            std::vector<int> defind(numUnlocked), augind(numNewLocked);
            for (int i=0; i<numUnlocked ; i++) defind[i] = i;
            for (int i=0; i<numNewLocked; i++) augind[i] = numUnlocked+i;
            defV = MVT::CloneViewNonConst(*solverbasis,defind);
            augV = MVT::CloneViewNonConst(*solverbasis,augind);
          }
          else { // inSituRestart == false)
            // defV = oldV*Su, explicitly. workspace is in workMV
            std::vector<int> defind(numUnlocked), augind(numNewLocked);
            for (int i=0; i<numUnlocked ; i++) defind[i] = i;
            for (int i=0; i<numNewLocked; i++) augind[i] = numUnlocked+i;
            Teuchos::RCP<const MV> oldV = MVT::CloneView(*state.V,curind);
            defV = MVT::CloneViewNonConst(*workMV,defind);
            augV = MVT::CloneViewNonConst(*workMV,augind);

            MVT::MvTimesMatAddMv(ONE,*oldV,Su,ZERO,*defV);
          }

          //
          // lockvecs will be partitioned as follows:
          // lockvecs = [curlocked augTmp ...]
          // - augTmp will be used for the storage of M*augV and K*augV
          //   later, the locked vectors (stored in state.X and referenced via const MV view newLocked) 
          //   will be moved into lockvecs on top of augTmp when it is no longer needed as workspace.
          // - curlocked will be used in orthogonalization of augV
          //
          // newL is the new locked vectors; newL = oldV*Sl = RitzVectors(lockind)
          // we will not produce them, but instead retrieve them from RitzVectors
          //
          Teuchos::RCP<const MV> curlocked, newLocked;
          Teuchos::RCP<MV> augTmp;
          {
            // setup curlocked
            if (curNumLocked > 0) {
              std::vector<int> curlockind(curNumLocked);
              for (int i=0; i<curNumLocked; i++) curlockind[i] = i;
              curlocked = MVT::CloneView(*lockvecs,curlockind);
            }
            else {
              curlocked = Teuchos::null;
            }
            // setup augTmp
            std::vector<int> augtmpind(numNewLocked); 
            for (int i=0; i<numNewLocked; i++) augtmpind[i] = curNumLocked+i;
            augTmp = MVT::CloneViewNonConst(*lockvecs,augtmpind);
            // setup newLocked
            newLocked = MVT::CloneView(*bd_solver->getRitzVectors(),lockind);
          }

          // 
          // generate augV and perform orthogonalization
          //
          MVT::MvRandom(*augV);
          // 
          // orthogonalize it against auxvecs, defV, and all locked vectors (new and current)
          // use augTmp as storage for M*augV, if hasM
          {
            Teuchos::Array<Teuchos::RCP<const MV> > against;
            Teuchos::Array<Teuchos::RCP<Teuchos::SerialDenseMatrix<int,ScalarType> > > dummyC;
            if (probauxvecs != Teuchos::null) against.push_back(probauxvecs);
            if (curlocked != Teuchos::null)   against.push_back(curlocked);
            against.push_back(newLocked);
            against.push_back(defV);
            if (problem_->getM() != Teuchos::null) {
              OPT::Apply(*problem_->getM(),*augV,*augTmp);
            }
            ortho->projectAndNormalizeMat(*augV,against,dummyC,Teuchos::null,augTmp);
          }

          //
          // form newKK
          //
          // newKK = newV'*K*newV = [Su'*KK*Su    defV'*K*augV]
          //                        [augV'*K*defV augV'*K*augV]
          //
          // first, generate the principal submatrix, the projection of K onto the unlocked portion of oldV
          //
          Teuchos::SerialDenseMatrix<int,ScalarType> newKK(curdim,curdim);
          {
            Teuchos::SerialDenseMatrix<int,ScalarType> KKtmp(curdim,numUnlocked), 
              KKold(Teuchos::View,*state.KK,curdim,curdim),
              KK11(Teuchos::View,newKK,numUnlocked,numUnlocked);
            int teuchosRet;
            // KKtmp = KKold*Su
            teuchosRet = KKtmp.multiply(Teuchos::NO_TRANS,Teuchos::NO_TRANS,ONE,KKold,Su,ZERO);
            TEUCHOS_TEST_FOR_EXCEPTION(teuchosRet != 0,std::logic_error,
                "Anasazi::BlockDavidsonSolMgr::solve(): Logic error calling SerialDenseMatrix::multiply.");
            // KK11 = Su'*KKtmp = Su'*KKold*Su
            teuchosRet = KK11.multiply(Teuchos::CONJ_TRANS,Teuchos::NO_TRANS,ONE,Su,KKtmp,ZERO);
            TEUCHOS_TEST_FOR_EXCEPTION(teuchosRet != 0,std::logic_error,
                "Anasazi::BlockDavidsonSolMgr::solve(): Logic error calling SerialDenseMatrix::multiply.");
          }
          //
          // project the stiffness matrix on augV
          {
            OPT::Apply(*problem_->getOperator(),*augV,*augTmp);
            Teuchos::SerialDenseMatrix<int,ScalarType> KK12(Teuchos::View,newKK,numUnlocked,numNewLocked,0,numUnlocked),
              KK22(Teuchos::View,newKK,numNewLocked,numNewLocked,numUnlocked,numUnlocked);
            MVT::MvTransMv(ONE,*defV,*augTmp,KK12);
            MVT::MvTransMv(ONE,*augV,*augTmp,KK22);
          }
          // 
          // done with defV,augV
          defV = Teuchos::null;
          augV = Teuchos::null;
          //
          // make it hermitian in memory (fill in KK21)
          for (int j=0; j<curdim; ++j) {
            for (int i=j+1; i<curdim; ++i) {
              newKK(i,j) = SCT::conjugate(newKK(j,i));
            }
          }
          //
          // we are done using augTmp as storage
          // put newLocked into lockvecs, new values into lockvals
          augTmp = Teuchos::null;
          {
            std::vector<Value<ScalarType> > allvals = bd_solver->getRitzValues();
            for (int i=0; i<numNewLocked; i++) {
              lockvals.push_back(allvals[lockind[i]].realpart);
            }

            std::vector<int> indlock(numNewLocked);
            for (int i=0; i<numNewLocked; i++) indlock[i] = curNumLocked+i;
            MVT::SetBlock(*newLocked,indlock,*lockvecs);
            newLocked = Teuchos::null;

            curNumLocked += numNewLocked;
            std::vector<int> curlockind(curNumLocked);
            for (int i=0; i<curNumLocked; i++) curlockind[i] = i;
            curlocked = MVT::CloneView(*lockvecs,curlockind);
          }
          // add locked vecs as aux vecs, along with aux vecs from problem
          // add lockvals to ordertest
          // disable locktest if curNumLocked == maxLocked
          {
            ordertest->setAuxVals(lockvals);

            Teuchos::Array< Teuchos::RCP<const MV> > aux;
            if (probauxvecs != Teuchos::null) aux.push_back(probauxvecs);
            aux.push_back(curlocked);
            bd_solver->setAuxVecs(aux);

            if (curNumLocked == maxLocked_) {
              // disabled locking now
              combotest->removeTest(locktest);
            }
          }

          //
          // prepare new state
          BlockDavidsonState<ScalarType,MV> rstate;
          rstate.curDim = curdim;
          if (inSituRestart_) {
            // data is already in the solver's memory
            rstate.V = state.V;
          }
          else {
            // data is in workspace and will be copied to solver memory
            rstate.V = workMV;
          }
          rstate.KK = Teuchos::rcpFromRef(newKK);
          //
          // pass new state to the solver
          bd_solver->initialize(rstate);
        } // end of locking
        ////////////////////////////////////////////////////////////////////////////////////
        //
        // we returned from iterate(), but none of our status tests Passed.
        // something is wrong, and it is probably our fault.
        //
        ////////////////////////////////////////////////////////////////////////////////////
        else {
          TEUCHOS_TEST_FOR_EXCEPTION(true,std::logic_error,"Anasazi::BlockDavidsonSolMgr::solve(): Invalid return from bd_solver::iterate().");
        }
      }
      catch (const AnasaziError &err) {
        printer_->stream(Errors) 
          << "Anasazi::BlockDavidsonSolMgr::solve() caught unexpected exception from Anasazi::BlockDavidson::iterate() at iteration " << bd_solver->getNumIters() << std::endl
          << err.what() << std::endl
          << "Anasazi::BlockDavidsonSolMgr::solve() returning Unconverged with no solutions." << std::endl;
        return Unconverged;
      }
    }

    // clear temp space
    workMV = Teuchos::null;

    sol.numVecs = ordertest->howMany();
    if (sol.numVecs > 0) {
      sol.Evecs = MVT::Clone(*problem_->getInitVec(),sol.numVecs);
      sol.Espace = sol.Evecs;
      sol.Evals.resize(sol.numVecs);
      std::vector<MagnitudeType> vals(sol.numVecs);

      // copy them into the solution
      std::vector<int> which = ordertest->whichVecs();
      // indices between [0,blockSize) refer to vectors/values in the solver
      // indices between [-curNumLocked,-1] refer to locked vectors/values [0,curNumLocked)
      // everything has already been ordered by the solver; we just have to partition the two references
      std::vector<int> inlocked(0), insolver(0);
      for (unsigned int i=0; i<which.size(); i++) {
        if (which[i] >= 0) {
          TEUCHOS_TEST_FOR_EXCEPTION(which[i] >= blockSize_,std::logic_error,"Anasazi::BlockDavidsonSolMgr::solve(): positive indexing mistake from ordertest.");
          insolver.push_back(which[i]);
        }
        else {
          // sanity check
          TEUCHOS_TEST_FOR_EXCEPTION(which[i] < -curNumLocked,std::logic_error,"Anasazi::BlockDavidsonSolMgr::solve(): negative indexing mistake from ordertest.");
          inlocked.push_back(which[i] + curNumLocked);
        }
      }

      TEUCHOS_TEST_FOR_EXCEPTION(insolver.size() + inlocked.size() != (unsigned int)sol.numVecs,std::logic_error,"Anasazi::BlockDavidsonSolMgr::solve(): indexing mistake.");

      // set the vecs,vals in the solution
      if (insolver.size() > 0) {
        // set vecs
        int lclnum = insolver.size();
        std::vector<int> tosol(lclnum);
        for (int i=0; i<lclnum; i++) tosol[i] = i;
        Teuchos::RCP<const MV> v = MVT::CloneView(*bd_solver->getRitzVectors(),insolver);
        MVT::SetBlock(*v,tosol,*sol.Evecs);
        // set vals
        std::vector<Value<ScalarType> > fromsolver = bd_solver->getRitzValues();
        for (unsigned int i=0; i<insolver.size(); i++) {
          vals[i] = fromsolver[insolver[i]].realpart;
        }
      }

      // get the vecs,vals from locked storage
      if (inlocked.size() > 0) {
        int solnum = insolver.size();
        // set vecs
        int lclnum = inlocked.size();
        std::vector<int> tosol(lclnum);
        for (int i=0; i<lclnum; i++) tosol[i] = solnum + i;
        Teuchos::RCP<const MV> v = MVT::CloneView(*lockvecs,inlocked);
        MVT::SetBlock(*v,tosol,*sol.Evecs);
        // set vals
        for (unsigned int i=0; i<inlocked.size(); i++) {
          vals[i+solnum] = lockvals[inlocked[i]];
        }
      }

      // sort the eigenvalues and permute the eigenvectors appropriately
      {
        std::vector<int> order(sol.numVecs);
        sorter->sort(vals,Teuchos::rcpFromRef(order),sol.numVecs);
        // store the values in the Eigensolution
        for (int i=0; i<sol.numVecs; i++) {
          sol.Evals[i].realpart = vals[i];
          sol.Evals[i].imagpart = MT::zero();
        }
        // now permute the eigenvectors according to order
        msutils::permuteVectors(sol.numVecs,order,*sol.Evecs);
      }

      // setup sol.index, remembering that all eigenvalues are real so that index = {0,...,0}
      sol.index.resize(sol.numVecs,0);
    }
  }

  // print final summary
  bd_solver->currentStatus(printer_->stream(FinalSummary));

  // print timing information
#ifdef ANASAZI_TEUCHOS_TIME_MONITOR
  if ( printer_->isVerbosity( TimingDetails ) ) {
    Teuchos::TimeMonitor::summarize( printer_->stream( TimingDetails ) );
  }
#endif

  problem_->setSolution(sol);
  printer_->stream(Debug) << "Returning " << sol.numVecs << " eigenpairs to eigenproblem." << std::endl;

  // get the number of iterations taken for this call to solve().
  numIters_ = bd_solver->getNumIters();

  if (sol.numVecs < nev) {
    return Unconverged; // return from BlockDavidsonSolMgr::solve() 
  }
  return Converged; // return from BlockDavidsonSolMgr::solve() 
}


template <class ScalarType, class MV, class OP>
void 
BlockDavidsonSolMgr<ScalarType,MV,OP>::setGlobalStatusTest(
    const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > &global) 
{
  globalTest_ = global;
}

template <class ScalarType, class MV, class OP>
const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > & 
BlockDavidsonSolMgr<ScalarType,MV,OP>::getGlobalStatusTest() const 
{
  return globalTest_;
}

template <class ScalarType, class MV, class OP>
void 
BlockDavidsonSolMgr<ScalarType,MV,OP>::setDebugStatusTest(
    const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > &debug)
{
  debugTest_ = debug;
}

template <class ScalarType, class MV, class OP>
const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > & 
BlockDavidsonSolMgr<ScalarType,MV,OP>::getDebugStatusTest() const
{
  return debugTest_;
}

template <class ScalarType, class MV, class OP>
void 
BlockDavidsonSolMgr<ScalarType,MV,OP>::setLockingStatusTest(
    const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > &locking) 
{
  lockingTest_ = locking;
}

template <class ScalarType, class MV, class OP>
const Teuchos::RCP< StatusTest<ScalarType,MV,OP> > & 
BlockDavidsonSolMgr<ScalarType,MV,OP>::getLockingStatusTest() const 
{
  return lockingTest_;
}

} // end Anasazi namespace

#endif /* ANASAZI_BLOCKDAVIDSON_SOLMGR_HPP */