guess_wavefunction.C

/*                                                                           
Developed by Sandeep Sharma and Garnet K.-L. Chan, 2012                      
Copyright (c) 2012, Garnet K.-L. Chan                                        
                                                                             
This program is integrated in Molpro with the permission of 
Sandeep Sharma and Garnet K.-L. Chan
*/


#include "guess_wavefunction.h"
#ifndef SERIAL
#include <boost/mpi.hpp>
#endif
#include "pario.h"

namespace SpinAdapted{
void GuessWave::TransformLeftBlock(Wavefunction& oldwavefunction, const StateInfo& newstateinfo, const std::vector<Matrix>& RotationMatrix, Wavefunction& tempoldWave)
{  
  for (int a=0; a<tempoldWave.nrows(); a++)
    for (int b=0; b<tempoldWave.ncols(); b++)
    {      
      int olda = newstateinfo.leftStateInfo->leftStateInfo->newQuantaMap[a];
      Matrix& lM = oldwavefunction(olda, b);
      if(lM.Ncols() != 0)
      {
	Matrix tM = RotationMatrix[olda];
	Matrix& nM = tempoldWave.operator_element(a, b);
	MatrixMultiply(tM, 'n', lM, 'n', nM, 1.0);
      }
    }
}

void GuessWave::TransformRightBlock(const Wavefunction& tempnewWave, const StateInfo& oldStateInfo, const std::vector<Matrix>& RotationMatrix, Wavefunction& trial)
{

  for (int a=0; a<tempnewWave.nrows(); a++)
    for (int b=0; b<tempnewWave.ncols(); b++)
    {      
      int transB = oldStateInfo.rightStateInfo->leftStateInfo->newQuantaMap[b];
      Matrix& nM = trial.operator_element(a, transB);
      const Matrix& oM = tempnewWave.operator_element(a, b);
      if(oM.Ncols() != 0)
      {
	Matrix rM = RotationMatrix[transB];
	rM = rM.t();
	MatrixMultiply(oM, 'n', rM, 'n', nM, 1.0);
      }
    }

}




void GuessWave::transpose_previous_wavefunction(Wavefunction& trial, const SpinBlock &big, const int state, const bool &onedot, const bool& transpose_guess_wave, bool ket)
{
  StateInfo oldStateInfo;
  Wavefunction oldWave;

  p2out << "\t\t\t Transposing previous wavefunction" << endl;
  if(!onedot)
  {
    oldWave.LoadWavefunctionInfo (oldStateInfo, big.get_rightBlock()->get_sites(), state);
    if (oldWave.get_onedot()) {
      trial.resize(0,0);
      trial.AllowQuantaFor(*oldStateInfo.rightStateInfo, *oldStateInfo.leftStateInfo, oldWave.get_deltaQuantum());
    }
    for (int i = 0; i < trial.nrows(); ++i)
      for (int j = 0; j < trial.ncols(); ++j)
        if (trial.allowed(i, j))
        {
          assert(oldWave.allowed(j, i));
          assert(trial(i, j).Nrows() == oldWave(j, i).Ncols());
          assert(trial(i, j).Ncols() == oldWave(j, i).Nrows());
          const StateInfo* s = &big.get_stateInfo();
	  Matrix tmp = oldWave(j, i);
	  tmp = tmp.t(); // this is really a transpose, not a hermitian conjugate...
	  trial(i, j) = tmp;
	  int parity = getCommuteParity(oldStateInfo.rightStateInfo->quanta[i],
					oldStateInfo.leftStateInfo->quanta[j],
					oldWave.get_deltaQuantum(0));
	  if (parity == -1)
	    trial(i,j) *= -1.0;
        }
    if (oldWave.get_onedot()) {
      //the previous wavefunction was onedot and now make this previous onedot into two dot
      oldWave.resize(0,0); oldWave = trial;
      std::vector<Matrix> rightRotationMatrix;
      LoadRotationMatrix(big.get_leftBlock()->get_sites(), rightRotationMatrix, state);
      trial.resize(0,0);
      trial.AllowQuantaFor(*big.get_stateInfo().leftStateInfo, *big.get_stateInfo().rightStateInfo, oldWave.get_deltaQuantum());
      for (int i=0; i<oldWave.nrows(); i++)
      for (int j=0; j<oldWave.ncols(); j++) {
	if (oldWave.allowed(i,j))
	  MatrixMultiply(rightRotationMatrix[oldStateInfo.rightStateInfo->newQuantaMap[i]], 'n', 
			 oldWave(i,j), 'n', trial(oldStateInfo.rightStateInfo->newQuantaMap[i], j), 1.0);
      }
    }

  }
  else
  {
    vector<int> wfsites = big.get_rightBlock()->get_sites();
    wfsites.insert(wfsites.end(), big.get_leftBlock()->get_rightBlock()->get_sites().begin(), big.get_leftBlock()->get_rightBlock()->get_sites().end());
    sort(wfsites.begin(), wfsites.end());
    oldWave.LoadWavefunctionInfo(oldStateInfo, wfsites, state);
    if(ket)
      onedot_transpose_wavefunction(oldStateInfo, big.get_stateInfo(), oldWave, trial);
    else
      // for the bra wavefunction, it should use braStateInfo
      onedot_transpose_wavefunction(oldStateInfo, big.get_braStateInfo(), oldWave, trial);

  }
  oldStateInfo.Free ();
}

void GuessWave::transpose_previous_wavefunction(Wavefunction& trial, const StateInfo& stateInfo, const std::vector<int>& rightsites, const std::vector<int> &dotsites, const int state, const bool &onedot, const bool& transpose_guess_wave)
{
  StateInfo oldStateInfo;
  Wavefunction oldWave;

  vector<int> wfsites = rightsites;
  if (dmrginp.spinAdapted())
    wfsites.insert(wfsites.end(), dotsites.begin(), dotsites.end());
  else {
    wfsites.push_back(2*dotsites[0]);
    wfsites.push_back(2*dotsites[0]+1);
  }
  sort(wfsites.begin(), wfsites.end());
  oldWave.LoadWavefunctionInfo(oldStateInfo, wfsites, state);
  onedot_transpose_wavefunction(oldStateInfo, stateInfo, oldWave, trial);
  oldStateInfo.Free ();
}


/*!                                                                                                                                       
  @brief Transpose wavefunction from [s.][e] to [e.][s] form.                                                                             
*/

void GuessWave::onedot_transpose_wavefunction(const StateInfo& guessstateinfo, const StateInfo& transposestateinfo,
					      const Wavefunction& guesswf, Wavefunction& transposewf)
{
  ObjectMatrix3D< vector<Matrix> > threewave;
  // first convert into three index wavefunction [s.][e] -> [s].[e]                                                                       
  onedot_twoindex_to_threeindex_wavefunction(guessstateinfo, guesswf, threewave);
  ObjectMatrix3D< vector<Matrix> > threewavetranspose(threewave.NDim2(), threewave.NDim1(), threewave.NDim0());

  // now perform transpose. [s].[e] -> [e].[s], so we need to move state |s>|.> past state |e>                                            
  // keeping track of the parity change                                                                                                   
  for (int a = 0; a < threewave.NDim0(); ++a)
    for (int b = 0; b < threewave.NDim1(); ++b)
      for (int c = 0; c < threewave.NDim2(); ++c)
	if (threewave(a, b, c).size () != 0)
	  {
	    threewavetranspose(c, b, a).resize( threewave(a, b, c).size());
	    for (int i=0; i< threewave(a,b,c).size(); i++) 
	    {
	      if (threewave(a,b,c)[i].Ncols() == 0)
		continue;
	      //int ab = guessstateinfo.leftStateInfo->unCollectedStateInfo->quantaMap(a , b)[i];
	      //int absize = guessstateinfo.leftStateInfo->unCollectedStateInfo->quantaMap(a , b).size();
	      copy(threewave(a, b, c)[i].t(), threewavetranspose(c, b, a)[i]);

	      // from |s.e> configuration, determine parity for |e.s> form                                                              

	      SpinQuantum Aq = guessstateinfo.leftStateInfo->leftStateInfo->quanta[a];
	      SpinQuantum Bq = guessstateinfo.leftStateInfo->rightStateInfo->quanta[b];
	      SpinQuantum Cq = guessstateinfo.rightStateInfo->quanta[c];
	      SpinQuantum ABq = (Aq+Bq)[i];
	      //SpinQuantum ABq = guessstateinfo.leftStateInfo->unCollectedStateInfo->quanta[ab];
	      
	      // first, from |s.e> -> |.se>	      
	      int parity1 = getCommuteParity(Aq, Bq, ABq);		

	      // next, |.se> -> |e.s>
	      int parity = parity1*getCommuteParity(ABq, Cq, transposewf.get_deltaQuantum(0));

	      if (parity == -1) 
		threewavetranspose(c, b, a)[i] *= -1.;
	    }
	  }

  onedot_threeindex_to_twoindex_wavefunction(transposestateinfo, threewavetranspose,
					     transposewf, *guessstateinfo.leftStateInfo->unCollectedStateInfo);
}



/*!                                                                                                                                         
@brief Convert wavefunction in three block form (with single dot) [s].[e] to two block form  [s.] [e].
  Note it always group the dot with [s], not with [e].
  Three block form means that the total wavefunction is written explicitly as
  |psi> = c_{s,dot,e} |s>|dot>|e>
  Two block form means that the total wavefunction is written as
  |psi> = c_{sdot,e} |sdot>|e>                                  
  @param twostateinfo: StateInfo for output form [s.][e]                                                                                   
  @param threewavefunction: input wavefunction [s].[e] notation
  @param twowavefunction: output wavefunction in [s.][e] notation                                                                         
*/
void GuessWave::onedot_threeindex_to_twoindex_wavefunction(const StateInfo& twostateinfo,
							   const ObjectMatrix3D< std::vector<Matrix> >& threewavefunction, 
							   Wavefunction& twowavefunction, const StateInfo& prevUnCollectedSI)
{
  int aSz = threewavefunction.NDim0();
  int bSz = threewavefunction.NDim1();
  int cSz = threewavefunction.NDim2();

  const StateInfo& uncollectedstateinfo = *(twostateinfo.leftStateInfo->unCollectedStateInfo);

  twowavefunction.AllowQuantaFor(uncollectedstateinfo, *twostateinfo.rightStateInfo,
                                 twowavefunction.get_deltaQuantum()); // twowavefunction should already know its own quantum number

  for (int a = 0; a < aSz; ++a)
    for (int b = 0; b < bSz; ++b)
      for (int c = 0; c < cSz; ++c)
	if (threewavefunction (a, b, c).size() != 0 && uncollectedstateinfo.allowedQuanta(a, b))
	  for (int i =0; i<uncollectedstateinfo.quantaMap(a,b).size(); i++)
	  {
	    int ab = uncollectedstateinfo.quantaMap (a, b)[i];

	    if (!twowavefunction.allowed(ab,c)) continue;
	    int A, B, AB, C, J, CB;
	    A = twostateinfo.leftStateInfo->leftStateInfo->quanta[a].get_s().getirrep(); 
	    B = twostateinfo.leftStateInfo->rightStateInfo->quanta[b].get_s().getirrep();
	    AB = uncollectedstateinfo.quanta[ab].get_s().getirrep();
	    C =  twostateinfo.rightStateInfo->quanta[c].get_s().getirrep(); 
	    J = twowavefunction.get_deltaQuantum(0).get_s().getirrep(); 

	    int Al, Bl, ABl, Cl, Jl, CBl;
	    Al = twostateinfo.leftStateInfo->leftStateInfo->quanta[a].get_symm().getirrep(); 
	    Bl = twostateinfo.leftStateInfo->rightStateInfo->quanta[b].get_symm().getirrep();
	    ABl = uncollectedstateinfo.quanta[ab].get_symm().getirrep();
	    Cl =  twostateinfo.rightStateInfo->quanta[c].get_symm().getirrep(); 
	    Jl = twowavefunction.get_deltaQuantum(0).get_symm().getirrep(); 

	    for (int j=0; j<prevUnCollectedSI.quantaMap(c, b).size(); j++) {
	      int cb = prevUnCollectedSI.quantaMap(c,b)[j];
	      CB = prevUnCollectedSI.quanta[cb].get_s().getirrep();
	      CBl = prevUnCollectedSI.quanta[cb].get_symm().getirrep();
	      int insertionNum = prevUnCollectedSI.quanta[cb].insertionNum(twostateinfo.leftStateInfo->rightStateInfo->quanta[b], twostateinfo.rightStateInfo->quanta[c]);
	      double scale = 1.0;
	      if(dmrginp.spinAdapted()) {
		scale = sixj(A, B, AB, C, J, CB);
		scale *= pow((1.0*AB+1.0)*(1.0*CB+1.0), 0.5)* pow(-1.0, static_cast<int>((A +B +J +C)/2)); 
	      }
	      scale *= Symmetry::spatial_sixj(Al, Bl, ABl, Cl, Jl, CBl);

	      if (threewavefunction(a, b, c)[insertionNum].Nrows() != 0)  {
		MatrixScaleAdd(scale, threewavefunction (a, b, c)[insertionNum], twowavefunction.operator_element (ab, c));
	      }
	    }
	  }

  // from tensor product form |a>|b> group together blocks with same quantum numbers                                                      
  twowavefunction.CollectQuantaAlongRows(uncollectedstateinfo, *twostateinfo.rightStateInfo);
}

void GuessWave::basic_guess_wavefunction(DiagonalMatrix& e, Wavefunction& trial, const StateInfo *stateinfo, const int state)
{
  p2out << "\t\t\t No trial vector" << endl;
  multimap<double, int> e_sort;
  for (int i = 0; i < e.Nrows (); ++i) {
    e_sort.insert (pair<double, int> (e (i+1), i+1));
  }

  int states = stateinfo->totalStates;
  RowVector trialvector(states);
  trialvector = 0.;

  trialvector(e_sort.begin()->second) = 1.;
  trial.CollectFrom(trialvector);
}


void GuessWave::guess_wavefunctions(Wavefunction& solution, DiagonalMatrix& e, const SpinBlock &big,
				    const guessWaveTypes &guesswavetype, const bool &onedot, const int &state, const bool& transpose_guess_wave,
				    double additional_noise)
{
#ifndef SERIAL
  mpi::communicator world;
#endif
  solution.initialise(dmrginp.effective_molecule_quantum_vec(), &big, onedot);

  if (!mpigetrank())
  {
    switch(guesswavetype)
    {
    case TRANSFORM:
      transform_previous_wavefunction(solution, big, state, onedot, transpose_guess_wave);
      break;
    case BASIC:
      basic_guess_wavefunction(e, solution, &big.get_stateInfo(), state);
      break;
    case TRANSPOSE:
      transpose_previous_wavefunction(solution, big, state, onedot, transpose_guess_wave);
      break;
    }

    double norm = DotProduct(solution, solution);

    if (guesswavetype == BASIC) {
      Wavefunction noiseMatrix = solution;
      noiseMatrix.Randomise();
      double norm = DotProduct(noiseMatrix, noiseMatrix);
      if (abs(norm) >= 1e-14) {
	ScaleAdd(1e-3/sqrt(norm), noiseMatrix, solution);
      }
      Normalise(solution);
    }

    norm = DotProduct(solution, solution);
    p2out << "\t\t\t Norm of wavefunction :: "<<norm<<endl;
    
  }
  /*
#ifndef SERIAL
  broadcast(world, solution, 0);
#endif
  */
}


void GuessWave::guess_wavefunctions(Wavefunction& solution, DiagonalMatrix& e, const SpinBlock &big,
				    const guessWaveTypes &guesswavetype, const bool &onedot, const int &state, const bool& transpose_guess_wave,
				    double additional_noise, bool ket)
// ket determines use braSateinfo or ketStateinfo to guess_wavefunctions.
{
#ifndef SERIAL
  mpi::communicator world;
#endif
  if(!ket ){
    if(dmrginp.transition_diff_irrep())
      solution.initialisebra(dmrginp.bra_quantum_vec(), &big, onedot);
    else 
      solution.initialisebra(dmrginp.effective_molecule_quantum_vec(), &big, onedot);
  }
  else
    solution.initialise(dmrginp.effective_molecule_quantum_vec(), &big, onedot);

  if (!mpigetrank())
  {
    switch(guesswavetype)
    {
    case TRANSFORM:
      transform_previous_wavefunction(solution, big, state, onedot, transpose_guess_wave,ket);
      break;
    case BASIC:
      basic_guess_wavefunction(e, solution, &big.get_stateInfo(), state);
      break;
    case TRANSPOSE:
      transpose_previous_wavefunction(solution, big, state, onedot, transpose_guess_wave,ket);
      break;
    }

    double norm = DotProduct(solution, solution);

    if (guesswavetype == BASIC) {
      Wavefunction noiseMatrix = solution;
      noiseMatrix.Randomise();
      double norm = DotProduct(noiseMatrix, noiseMatrix);
      if (abs(norm) >= 1e-14) {
	ScaleAdd(1e-6/sqrt(norm), noiseMatrix, solution);
      }
    }

    Normalise(solution);
    norm = DotProduct(solution, solution);
    p2out << "\t\t\t Norm of wavefunction :: "<<norm<<endl;
    
  }
  /*
#ifndef SERIAL
  broadcast(world, solution, 0);
#endif
  */
}

void GuessWave::guess_wavefunctions(std::vector<Wavefunction>& solution, DiagonalMatrix& e, const SpinBlock &big, 
				    const guessWaveTypes &guesswavetype, const bool &onedot, const bool &transpose_guess_wave, double additional_noise, int currentState)
{
  const int nroots = solution.size();

  for(int i=0;i<nroots;++i) {
    int state = (dmrginp.setStateSpecific() || dmrginp.calc_type() == COMPRESS || dmrginp.calc_type() == MPS_NEVPT) ? currentState : i;
    guess_wavefunctions(solution[i], e, big, guesswavetype, onedot, state, transpose_guess_wave, additional_noise);
  }
}

/*!  
  @brief Convert wavefunction in twoblock form (with single dot) [s.] [e] to three block form [s].[e] 

  Three block form means that the total wavefunction is written explicitly as
  |psi> = c_{s,dot,e} |s>|dot>|e>

  Two block form means that the total wavefunction is written as
  |psi> = c_{sdot,e} |sdot>|e>
  
  @param stateinfo: StateInfo for [s.][e] superblock
  @param twowavefunction: input wavefunction in [s.][e] notation
  @param threewavefunction: output wavefunction [s].[e] notation
 */
void GuessWave::onedot_twoindex_to_threeindex_wavefunction(const StateInfo& stateinfo, const Wavefunction& twowavefunction, 
							   ObjectMatrix3D< vector<Matrix> >& threewavefunction)
{
  int NDimsys = stateinfo.leftStateInfo->leftStateInfo->quanta.size();
  int NDimdot = stateinfo.leftStateInfo->rightStateInfo->quanta.size();
  int NDimenv = stateinfo.rightStateInfo->quanta.size();

  threewavefunction.ReSize(NDimsys, NDimdot, NDimenv);

  Wavefunction uncollectedwf = twowavefunction;
  uncollectedwf.UnCollectQuantaAlongRows(*stateinfo.leftStateInfo, *stateinfo.rightStateInfo);

  const StateInfo& uncollectedstateinfo = *(stateinfo.leftStateInfo->unCollectedStateInfo);
  for (int ab = 0; ab < uncollectedwf.nrows(); ++ab)
    for (int c = 0; c < uncollectedwf.ncols(); ++c)
      if (uncollectedwf.allowed(ab, c))
	{
	  int a = uncollectedstateinfo.leftUnMapQuanta[ab];
	  int b = uncollectedstateinfo.rightUnMapQuanta[ab];
	  int AB = uncollectedstateinfo.quanta[ab].get_s().getirrep();
	  int A = stateinfo.leftStateInfo->leftStateInfo->quanta[a].get_s().getirrep();
	  int B = stateinfo.leftStateInfo->rightStateInfo->quanta[b].get_s().getirrep();
	  int insertionNum = uncollectedstateinfo.quanta[ab].insertionNum(stateinfo.leftStateInfo->leftStateInfo->quanta[a],  stateinfo.leftStateInfo->rightStateInfo->quanta[b]);
	  vector<SpinQuantum> spq = stateinfo.leftStateInfo->leftStateInfo->quanta[a]+  stateinfo.leftStateInfo->rightStateInfo->quanta[b];
	  if (threewavefunction(a, b, c).size() != spq.size())
	    threewavefunction(a, b, c).resize(spq.size());

	  copy(uncollectedwf(ab, c), threewavefunction(a, b, c)[insertionNum]);
	}
}


void GuessWave::onedot_shufflesysdot(const StateInfo& guessstateinfo, const StateInfo& transposestateinfo,
				     const Wavefunction& guesswf, Wavefunction& transposewf)
{
  ObjectMatrix3D< vector<Matrix> > threewave;
  // first convert into three index wavefunction [s][e.] -> [s].[e]                                                         
  onedot_twoindex_to_threeindex_shufflesysdot(guessstateinfo, guesswf, threewave);
  onedot_threeindex_to_twoindex_wavefunction(transposestateinfo, threewave, transposewf, *guessstateinfo.rightStateInfo->unCollectedStateInfo);
}

void GuessWave::onedot_twoindex_to_threeindex_shufflesysdot(const StateInfo& stateinfo, const Wavefunction& twowavefunction, 
							    ObjectMatrix3D< vector<Matrix> >& threewavefunction)
{
  int NDimsys = stateinfo.leftStateInfo->quanta.size();
  int NDimdot = stateinfo.rightStateInfo->rightStateInfo->quanta.size();
  int NDimenv = stateinfo.rightStateInfo->leftStateInfo->quanta.size();

  threewavefunction.ReSize(NDimsys, NDimdot, NDimenv);

  Wavefunction uncollectedwf = twowavefunction;
  uncollectedwf.UnCollectQuantaAlongColumns(*stateinfo.leftStateInfo, *stateinfo.rightStateInfo);
  const StateInfo& uncollectedstateinfo = *(stateinfo.rightStateInfo->unCollectedStateInfo);

  for (int a = 0; a < uncollectedwf.nrows(); ++a)
    for (int bc = 0; bc < uncollectedwf.ncols(); ++bc)
      if (uncollectedwf.allowed(a, bc))
        {
          int b = uncollectedstateinfo.rightUnMapQuanta[bc];
          int c = uncollectedstateinfo.leftUnMapQuanta[bc];
          bool bodd = IsFermion(stateinfo.rightStateInfo->rightStateInfo->quanta[b]);
          bool codd = IsFermion(stateinfo.rightStateInfo->leftStateInfo->quanta[c]);
	  //int parity = (bodd&codd) ? -1 : 1;
	  int j1 = stateinfo.rightStateInfo->leftStateInfo->quanta[c].get_s().getirrep();
	  int j2 = stateinfo.rightStateInfo->rightStateInfo->quanta[b].get_s().getirrep();
	  int J = uncollectedstateinfo.quanta[bc].get_s().getirrep();
	  
	  int parity = getCommuteParity(stateinfo.rightStateInfo->leftStateInfo->quanta[c],
				    stateinfo.rightStateInfo->rightStateInfo->quanta[b],
				    uncollectedstateinfo.quanta[bc]);

	  //parity *= pow(-1.0, static_cast<int>( (3*j1 - j2 + J)/2));
	  int insertionNum = uncollectedstateinfo.quanta[bc].insertionNum(stateinfo.rightStateInfo->rightStateInfo->quanta[b], stateinfo.rightStateInfo->leftStateInfo->quanta[c]);
	  vector<SpinQuantum> spq = stateinfo.rightStateInfo->rightStateInfo->quanta[b]+ stateinfo.rightStateInfo->leftStateInfo->quanta[c];

	  if(threewavefunction(a, b, c).size() != spq.size())
	    threewavefunction(a, b, c).resize(spq.size());
          copy(uncollectedwf(a, bc), threewavefunction(a, b, c)[insertionNum]);
          if (parity == -1)
	    threewavefunction(a,b,c)[insertionNum] *= -1.0;

        }
}


void GuessWave::transform_previous_wavefunction(Wavefunction& trial, const StateInfo& stateInfo, const std::vector<int> &leftsites, const std::vector<int> &rightsites, const int state, const bool &onedot, const bool& transpose_guess_wave)
{
  p2out << "\t\t\t Transforming previous wavefunction " << endl;
  
  ObjectMatrix3D< vector<Matrix> > oldTrialWavefunction;
  ObjectMatrix3D< vector<Matrix> > newTrialWavefunction;
  StateInfo oldStateInfo;
  Wavefunction oldWave;
  DiagonalMatrix D;
  Matrix U;
  Matrix V;
  std::vector<Matrix> leftRotationMatrix;

  oldWave.LoadWavefunctionInfo (oldStateInfo, leftsites, state);
  LoadRotationMatrix (leftsites, leftRotationMatrix, state);


  for (int q = 0; q < leftRotationMatrix.size (); ++q)
  {
    if (leftRotationMatrix [q].Nrows () > 0)
    {
      leftRotationMatrix[q] = leftRotationMatrix[q].t();
    }
  }

  std::vector<Matrix> rightRotationMatrix;
  LoadRotationMatrix(rightsites, rightRotationMatrix, state);
    
  onedot_transform_wavefunction(oldStateInfo, stateInfo, oldWave, leftRotationMatrix, rightRotationMatrix, trial, transpose_guess_wave);

  oldStateInfo.Free ();

  double norm = DotProduct(trial, trial);
}



void GuessWave::transform_previous_wavefunction(Wavefunction& trial, const SpinBlock &big, const int state, const bool &onedot, const bool& transpose_guess_wave)
{
  p2out << "\t\t\t Transforming previous wavefunction " << endl;
  
  ObjectMatrix3D< vector<Matrix> > oldTrialWavefunction;
  ObjectMatrix3D< vector<Matrix> > newTrialWavefunction;
  StateInfo oldStateInfo;
  Wavefunction oldWave;
  DiagonalMatrix D;
  Matrix U;
  Matrix V;
  std::vector<Matrix> leftRotationMatrix;
  if (transpose_guess_wave || !onedot){
    oldWave.LoadWavefunctionInfo (oldStateInfo, big.get_leftBlock()->get_leftBlock()->get_sites(), state);
    LoadRotationMatrix (big.get_leftBlock()->get_leftBlock()->get_sites(), leftRotationMatrix, state);
  }
  else{
    oldWave.LoadWavefunctionInfo (oldStateInfo, big.get_leftBlock()->get_sites(), state);
    LoadRotationMatrix (big.get_leftBlock()->get_sites(), leftRotationMatrix, state);
  }

  for (int q = 0; q < leftRotationMatrix.size (); ++q)
  {
    if (leftRotationMatrix [q].Nrows () > 0)
    {

/****************************************************************************************************
FIXME:
Left rotation matrix should be transposed rather than inverted. Fortunately, this bug doesn't affect
to any results, since rotation matrix has singular values which are all equal to 1, meaning that
the pseudo inverse of a rotation matrix is indeed, the transposition of it. From the same reason,
it's not necessary to take the pseudo inverse of right rotation matrix.
****************************************************************************************************/

//    try
//    {
//      svd(inverseLeftRotationMatrix[q], D, U, V);
//    }
//    catch (Exception)
//    {
//      pout << Exception::what() << endl;
//      pout << D << endl;
//      pout << U << endl;
//      pout << V << endl;
//      abort();
//    }
//    Matrix vd = V;
//    vd *= D.i();
//    inverseLeftRotationMatrix[q].ReSize(V.Nrows(), U.Nrows());
//    SpinAdapted::Clear(inverseLeftRotationMatrix[q]);
//    MatrixMultiply(vd, 'n', U, 't', inverseLeftRotationMatrix[q], 1.);
      leftRotationMatrix[q] = leftRotationMatrix[q].t();
    }
  }

  std::vector<Matrix> rightRotationMatrix;
  if(!onedot)
  {
    Wavefunction tempoldWave;
    tempoldWave.AllowQuantaFor(*big.get_stateInfo().leftStateInfo->leftStateInfo, *oldStateInfo.rightStateInfo, oldWave.get_deltaQuantum()); 
    TransformLeftBlock(oldWave, big.get_stateInfo(), leftRotationMatrix, tempoldWave);

    StateInfo tempoldStateInfo;
    if (dmrginp.hamiltonian() == BCS)
      TensorProduct (*(big.get_stateInfo().leftStateInfo->leftStateInfo), *oldStateInfo.rightStateInfo, tempoldStateInfo,
		   SPIN_NUMBER_CONSTRAINT);
    else
      TensorProduct (*(big.get_stateInfo().leftStateInfo->leftStateInfo), *oldStateInfo.rightStateInfo, tempoldStateInfo,
		   PARTICLE_SPIN_NUMBER_CONSTRAINT);

    tempoldStateInfo.CollectQuanta();

    Wavefunction tempnewWave;
    tempnewWave.AllowQuantaFor(*big.get_stateInfo().leftStateInfo, *oldStateInfo.rightStateInfo->leftStateInfo, oldWave.get_deltaQuantum()); 
    StateInfo tempnewStateInfo;
    if (dmrginp.hamiltonian() == BCS)
      TensorProduct (*(big.get_stateInfo().leftStateInfo), *oldStateInfo.rightStateInfo->leftStateInfo, tempnewStateInfo,
		   SPIN_NUMBER_CONSTRAINT);
    else
      TensorProduct (*(big.get_stateInfo().leftStateInfo), *oldStateInfo.rightStateInfo->leftStateInfo, tempnewStateInfo,
		   PARTICLE_SPIN_NUMBER_CONSTRAINT);

    
    tempnewStateInfo.CollectQuanta();
    onedot_shufflesysdot(tempoldStateInfo, tempnewStateInfo, tempoldWave, tempnewWave);

    LoadRotationMatrix (big.get_rightBlock()->get_sites(), rightRotationMatrix, state);

    trial.AllowQuantaFor(*big.get_stateInfo().leftStateInfo, *big.get_stateInfo().rightStateInfo, oldWave.get_deltaQuantum()); 
    TransformRightBlock(tempnewWave, oldStateInfo, rightRotationMatrix, trial);
    // from tensor product form |a>|b> group together blocks with same quantum numbers
    //trial.CollectQuantaAlongColumns(*big.get_stateInfo().leftStateInfo, *big.get_stateInfo().rightStateInfo->unCollectedStateInfo);
  }
  else
  {
    vector<int> rotsites;
    if (transpose_guess_wave) {
      rotsites = big.get_rightBlock()->get_sites();
      rotsites.insert(rotsites.end(), big.get_leftBlock()->get_rightBlock()->get_sites().begin(), big.get_leftBlock()->get_rightBlock()->get_sites().end());
      sort(rotsites.begin(), rotsites.end());
      LoadRotationMatrix(rotsites, rightRotationMatrix, state);
    }
    else {
      rotsites = big.get_rightBlock()->get_sites();
      LoadRotationMatrix(rotsites, rightRotationMatrix, state);
    }
    onedot_transform_wavefunction(oldStateInfo, big.get_stateInfo(), oldWave, leftRotationMatrix, rightRotationMatrix, trial, transpose_guess_wave);
  }

  oldStateInfo.Free ();

  double norm = DotProduct(trial, trial);
}

void GuessWave::transform_previous_twodot_to_onedot_wavefunction(Wavefunction& trial, const SpinBlock &big, const int state)
{
  p2out << "\t\t\t Transforming previous wavefunction " << endl;
  
  ObjectMatrix3D< vector<Matrix> > oldTrialWavefunction;
  ObjectMatrix3D< vector<Matrix> > newTrialWavefunction;
  StateInfo oldStateInfo;
  Wavefunction oldWave;
  DiagonalMatrix D;
  Matrix U;
  Matrix V;
  std::vector<Matrix> leftRotationMatrix;

  oldWave.LoadWavefunctionInfo (oldStateInfo, big.get_leftBlock()->get_leftBlock()->get_sites(), state);
  LoadRotationMatrix (big.get_leftBlock()->get_leftBlock()->get_sites(), leftRotationMatrix, state);

  for (int q = 0; q < leftRotationMatrix.size (); ++q)
    if (leftRotationMatrix [q].Nrows () > 0)
      leftRotationMatrix[q] = leftRotationMatrix[q].t();



  int aSz = big.get_stateInfo().leftStateInfo->leftStateInfo->quanta.size (); 
  int cSz = oldStateInfo.rightStateInfo->quanta.size();

  Wavefunction tmpwavefunction;
  tmpwavefunction.AllowQuantaFor(*big.get_stateInfo().leftStateInfo->leftStateInfo, *oldStateInfo.rightStateInfo, dmrginp.effective_molecule_quantum_vec());

  //now contract the [s.] => [s] using the left rotation matrix
  for (int a = 0; a < aSz; ++a) //aSz // aSz <= oldASz
    for (int c = 0; c < cSz; ++c) //cSz
    {
      int oldA = big.get_stateInfo().leftStateInfo->leftStateInfo->newQuantaMap [a];

      Matrix& tM = oldWave(oldA,c); //tmp (oldA, b, c);
      if (tM.Ncols () != 0) // this quanta combination is not allowed
      {
	//assert (newstateinfo.leftStateInfo->leftStateInfo->quanta [a] == oldstateinfo.leftStateInfo->quanta [oldA]);
	const Matrix& lM = leftRotationMatrix [oldA];
	//assert (newstateinfo.leftStateInfo->leftStateInfo->quantaStates [a] == lM.Nrows ());
	Matrix& nM = tmpwavefunction.operator_element(a, c);//tmpwavefunction (a, b, c);
	nM.ReSize (lM.Nrows (), tM.Ncols ());
	SpinAdapted::Clear (nM);
	MatrixMultiply (lM, 'n', tM, 'n', nM, 1.); 
      }
    }


  StateInfo tempoldStateInfo;
  trial.set_deltaQuantum() = dmrginp.effective_molecule_quantum_vec();
  trial.set_initialised() = true;
  trial.set_fermion() = false;
  trial.set_onedot(true);

  TensorProduct( *big.get_stateInfo().leftStateInfo->leftStateInfo, *oldStateInfo.rightStateInfo,  tempoldStateInfo, PARTICLE_SPIN_NUMBER_CONSTRAINT);
  onedot_shufflesysdot(  tempoldStateInfo, big.get_stateInfo(), tmpwavefunction, trial);

  oldStateInfo.Free ();

  double norm = DotProduct(trial, trial);
}


void GuessWave::transform_previous_wavefunction(Wavefunction& trial, const SpinBlock &big, const int state, const bool &onedot, const bool& transpose_guess_wave,bool ket)
// ket determines use braSateinfo or ketStateinfo to guess_wavefunctions.
{
  p2out << "\t\t\t Transforming previous wavefunction " << endl;
  
  ObjectMatrix3D< vector<Matrix> > oldTrialWavefunction;
  ObjectMatrix3D< vector<Matrix> > newTrialWavefunction;
  StateInfo oldStateInfo;
  Wavefunction oldWave;
  DiagonalMatrix D;
  Matrix U;
  Matrix V;
  std::vector<Matrix> leftRotationMatrix;
  if (transpose_guess_wave || !onedot){
    oldWave.LoadWavefunctionInfo (oldStateInfo, big.get_leftBlock()->get_leftBlock()->get_sites(), state);
    LoadRotationMatrix (big.get_leftBlock()->get_leftBlock()->get_sites(), leftRotationMatrix, state);
  }
  else{
    oldWave.LoadWavefunctionInfo (oldStateInfo, big.get_leftBlock()->get_sites(), state);
    LoadRotationMatrix (big.get_leftBlock()->get_sites(), leftRotationMatrix, state);
  }

  for (int q = 0; q < leftRotationMatrix.size (); ++q)
  {
    if (leftRotationMatrix [q].Nrows () > 0)
    {

/****************************************************************************************************
FIXME:
Left rotation matrix should be transposed rather than inverted. Fortunately, this bug doesn't affect
to any results, since rotation matrix has singular values which are all equal to 1, meaning that
the pseudo inverse of a rotation matrix is indeed, the transposition of it. From the same reason,
it's not necessary to take the pseudo inverse of right rotation matrix.
****************************************************************************************************/

//    try
//    {
//      svd(inverseLeftRotationMatrix[q], D, U, V);
//    }
//    catch (Exception)
//    {
//      pout << Exception::what() << endl;
//      pout << D << endl;
//      pout << U << endl;
//      pout << V << endl;
//      abort();
//    }
//    Matrix vd = V;
//    vd *= D.i();
//    inverseLeftRotationMatrix[q].ReSize(V.Nrows(), U.Nrows());
//    SpinAdapted::Clear(inverseLeftRotationMatrix[q]);
//    MatrixMultiply(vd, 'n', U, 't', inverseLeftRotationMatrix[q], 1.);
      leftRotationMatrix[q] = leftRotationMatrix[q].t();
    }
  }

  std::vector<Matrix> rightRotationMatrix;
  if(!onedot)
  {
    Wavefunction tempoldWave;
    tempoldWave.AllowQuantaFor(*big.get_stateInfo().leftStateInfo->leftStateInfo, *oldStateInfo.rightStateInfo, oldWave.get_deltaQuantum()); 
    TransformLeftBlock(oldWave, big.get_stateInfo(), leftRotationMatrix, tempoldWave);

    StateInfo tempoldStateInfo;
    if (dmrginp.hamiltonian() == BCS)
      TensorProduct (*(big.get_stateInfo().leftStateInfo->leftStateInfo), *oldStateInfo.rightStateInfo, tempoldStateInfo,
		   SPIN_NUMBER_CONSTRAINT);
    else
      TensorProduct (*(big.get_stateInfo().leftStateInfo->leftStateInfo), *oldStateInfo.rightStateInfo, tempoldStateInfo,
		   PARTICLE_SPIN_NUMBER_CONSTRAINT);

    tempoldStateInfo.CollectQuanta();

    Wavefunction tempnewWave;
    tempnewWave.AllowQuantaFor(*big.get_stateInfo().leftStateInfo, *oldStateInfo.rightStateInfo->leftStateInfo, oldWave.get_deltaQuantum()); 
    StateInfo tempnewStateInfo;
    if (dmrginp.hamiltonian() == BCS)
      TensorProduct (*(big.get_stateInfo().leftStateInfo), *oldStateInfo.rightStateInfo->leftStateInfo, tempnewStateInfo,
		   SPIN_NUMBER_CONSTRAINT);
    else
      TensorProduct (*(big.get_stateInfo().leftStateInfo), *oldStateInfo.rightStateInfo->leftStateInfo, tempnewStateInfo,
		   PARTICLE_SPIN_NUMBER_CONSTRAINT);

    
    tempnewStateInfo.CollectQuanta();
    onedot_shufflesysdot(tempoldStateInfo, tempnewStateInfo, tempoldWave, tempnewWave);

    LoadRotationMatrix (big.get_rightBlock()->get_sites(), rightRotationMatrix, state);

    trial.AllowQuantaFor(*big.get_stateInfo().leftStateInfo, *big.get_stateInfo().rightStateInfo, oldWave.get_deltaQuantum()); 
    TransformRightBlock(tempnewWave, oldStateInfo, rightRotationMatrix, trial);
    // from tensor product form |a>|b> group together blocks with same quantum numbers
    //trial.CollectQuantaAlongColumns(*big.get_stateInfo().leftStateInfo, *big.get_stateInfo().rightStateInfo->unCollectedStateInfo);
  }
  else
  {
    vector<int> rotsites;
    if (transpose_guess_wave) {
      rotsites = big.get_rightBlock()->get_sites();
      rotsites.insert(rotsites.end(), big.get_leftBlock()->get_rightBlock()->get_sites().begin(), big.get_leftBlock()->get_rightBlock()->get_sites().end());
      sort(rotsites.begin(), rotsites.end());
      LoadRotationMatrix(rotsites, rightRotationMatrix, state);
    }
    else {
      rotsites = big.get_rightBlock()->get_sites();
      LoadRotationMatrix(rotsites, rightRotationMatrix, state);
    }
    if(ket)
      onedot_transform_wavefunction(oldStateInfo, big.get_stateInfo(), oldWave, leftRotationMatrix, rightRotationMatrix, trial, transpose_guess_wave,ket);
    else 
      onedot_transform_wavefunction(oldStateInfo, big.get_braStateInfo(), oldWave, leftRotationMatrix, rightRotationMatrix, trial, transpose_guess_wave,ket);
  }


  oldStateInfo.Free ();

  double norm = DotProduct(trial, trial);
}

/*!  
  @brief Transform wavefunction from previous block configuration 
  [s.][e] -> [s'.][e'] (where s' = R[s.]; [R denotes renormalise] i.e. next block configuration)
  
  @param oldstateinfo: StateInfo for input configuration [s.][e] 
  @param newstateinfo: StateInfo for output configuration [s'.][e'] 
  @param oldWavefunction: input wavefunction
  @param inverseLeftRotationMatrix: inverse of transformation  from [s.]->[s']
  @param rightRotationMatrix: transformation from [.e'] -> [e]
  @param newwavefunction: output wavefunction. Should already have quantum number assigned.
 */

void GuessWave::onedot_transform_wavefunction(const StateInfo& oldstateinfo, const StateInfo& newstateinfo, 
					      const Wavefunction& oldwavefunction, const vector<Matrix>& leftRotationMatrix, 
					      const vector<Matrix>& rightRotationMatrix, Wavefunction& newwavefunction, 
					      const bool& transpose_guess_wave, bool ket)
{
  assert (oldwavefunction.get_deltaQuantum() == newwavefunction.get_deltaQuantum());

  Timer transform;
  int oldASz = oldstateinfo.leftStateInfo->quanta.size ();
  int oldCSz = oldstateinfo.rightStateInfo->quanta.size ();
  // Old wavefunction is in [s.][e] configuration
  // Then [s.] -> [s'], and [.e'] -> [e]
  // Make wavefunction in [s'][.e'] configuration 
  // Then later transfer dot, [s'][.e'] -> [s'.][e']
  StateInfo newenvstateinfo;
  ObjectMatrix<char> preparedQuanta;
  Wavefunction tmpwavefunction;
  int aSz;
  int cSz;
  if (transpose_guess_wave){
    if(dmrginp.transition_diff_irrep() && (ket == false))
      TensorProduct (*(newstateinfo.rightStateInfo), *(newstateinfo.leftStateInfo->rightStateInfo), dmrginp.bra_quantum(), LessThanQ, newenvstateinfo);
    else
      TensorProduct (*(newstateinfo.rightStateInfo), *(newstateinfo.leftStateInfo->rightStateInfo), newenvstateinfo,
		   NO_PARTICLE_SPIN_NUMBER_CONSTRAINT);
    newenvstateinfo.CollectQuanta();
    tmpwavefunction.AllowQuantaFor (*(newstateinfo.leftStateInfo->leftStateInfo), newenvstateinfo, newwavefunction.get_deltaQuantum());
    aSz = newstateinfo.leftStateInfo->leftStateInfo->quanta.size (); 
    cSz = newenvstateinfo.quanta.size();
  }
  else {
    tmpwavefunction.AllowQuantaFor (*(newstateinfo.leftStateInfo), *(newstateinfo.rightStateInfo), newwavefunction.get_deltaQuantum());
    aSz = newstateinfo.leftStateInfo->quanta.size (); 
    cSz = newstateinfo.rightStateInfo->quanta.size();
  }

  ObjectMatrix<Matrix> tmp(oldASz, cSz); //cSz
  for (int a = 0; a < oldASz; ++a)
    for (int c = 0; c < oldCSz; ++c) // oldCSz <= cSz
    {
      const Matrix& oM = oldwavefunction.operator_element(a, c);
      if (oM.Ncols () != 0) // this quanta combination is not allowed
      {
	int transC = oldstateinfo.rightStateInfo->newQuantaMap [c];

	Matrix& tM = tmp (a, transC);
	Matrix rM = rightRotationMatrix[transC];
	tM.ReSize (oM.Nrows (), rM.Nrows ());
	
	double parity = 1.;
	
	SpinAdapted::Clear (tM);
	// we have the rotation matrices C_r'r, C_l'l, and we are transforming the wavefunction
	// coefficient d_lr -> consequently, we need to multiply by the transpose, but NOT hermitian
	// conjugate, of rM
	rM = rM.t();
	MatrixMultiply (oM, 'n', rM, 'n', tM, parity); // phi -> c psi : phi d -> psi c c^t d : consequently compute c^t d 
      }
    }

  for (int c = 0; c < cSz; ++c) //cSz
    for (int a = 0; a < aSz; ++a) //aSz // aSz <= oldASz
    {
      int oldA = 0;
      if (transpose_guess_wave)
	oldA = newstateinfo.leftStateInfo->leftStateInfo->newQuantaMap [a];
      else
	oldA = newstateinfo.leftStateInfo->newQuantaMap [a];

      Matrix& tM = tmp(oldA,c); //tmp (oldA, b, c);
      if (tM.Ncols () != 0) // this quanta combination is not allowed
      {
	//assert (newstateinfo.leftStateInfo->leftStateInfo->quanta [a] == oldstateinfo.leftStateInfo->quanta [oldA]);
	const Matrix& lM = leftRotationMatrix [oldA];
	//assert (newstateinfo.leftStateInfo->leftStateInfo->quantaStates [a] == lM.Nrows ());
	Matrix& nM = tmpwavefunction.operator_element(a, c);//tmpwavefunction (a, b, c);
	nM.ReSize (lM.Nrows (), tM.Ncols ());
	SpinAdapted::Clear (nM);
	MatrixMultiply (lM, 'n', tM, 'n', nM, 1.); 
      }
    }

  if (!transpose_guess_wave){
    newwavefunction = tmpwavefunction;
    newwavefunction.set_onedot(oldwavefunction.get_onedot());
    return;
  }

  // Now, wavefunction is in [s'][e'.] config, change to [s'.][e'] config.
  StateInfo tempoldStateInfo;
  if (dmrginp.hamiltonian() == BCS)
    TensorProduct (*(newstateinfo.leftStateInfo->leftStateInfo), newenvstateinfo, tempoldStateInfo,
		SPIN_NUMBER_CONSTRAINT);
  else if (dmrginp.transition_diff_irrep() && (ket == false))
    TensorProduct (*(newstateinfo.leftStateInfo->leftStateInfo), newenvstateinfo, dmrginp.bra_quantum(), EqualQ, tempoldStateInfo);
  else
    TensorProduct (*(newstateinfo.leftStateInfo->leftStateInfo), newenvstateinfo, tempoldStateInfo,
		 PARTICLE_SPIN_NUMBER_CONSTRAINT);
  tempoldStateInfo.CollectQuanta();


  onedot_shufflesysdot(  tempoldStateInfo, newstateinfo, tmpwavefunction, newwavefunction);
}

}