C++ SweepParams::savestate方法代码示例

double SweepOnepdm::do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward, const bool &restart, const int &restartSize)
{

  SpinBlock system;
  const int nroots = dmrginp.nroots();
  std::vector<double> finalEnergy(nroots,0.);
  std::vector<double> finalEnergy_spins(nroots,0.);
  double finalError = 0.;

  Matrix onepdm(2*dmrginp.last_site(), 2*dmrginp.last_site());onepdm=0.0;
  for (int i=0; i<nroots; i++)
    for (int j=0; j<=i; j++)      
      save_onepdm_binary(onepdm, i ,j);

  sweepParams.set_sweep_parameters();
  // a new renormalisation sweep routine
  pout << ((forward) ? "\t\t\t Starting renormalisation sweep in forwards direction" : "\t\t\t Starting renormalisation sweep in backwards direction") << endl;
  pout << "\t\t\t ============================================================================ " << endl;
  
  InitBlocks::InitStartingBlock (system,forward, sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), restartSize, restart, warmUp);

  sweepParams.set_block_iter() = 0;
 
  pout << "\t\t\t Starting block is :: " << endl << system << endl;

  SpinBlock::store (forward, system.get_sites(), system); // if restart, just restoring an existing block --
  sweepParams.savestate(forward, system.get_sites().size());
  bool dot_with_sys = true;

  sweepParams.set_guesstype() = TRANSPOSE;
	  
  SpinBlock newSystem;
  BlockAndDecimate (sweepParams, system, newSystem, warmUp, dot_with_sys);
  pout.precision(12);
  pout << "\t\t\t The lowest sweep energy : "<< sweepParams.get_lowest_energy()[0]+dmrginp.get_coreenergy()<<endl;
  pout << "\t\t\t ============================================================================ " << endl;

  for (int i=0; i<nroots; i++)
    for (int j=0; j<=i; j++) {
      load_onepdm_binary(onepdm, i ,j);
      accumulate_onepdm(onepdm);
      save_onepdm_spatial_text(onepdm, i ,j);
      save_onepdm_text(onepdm, i ,j);
      save_onepdm_spatial_binary(onepdm, i ,j);
    }
  return sweepParams.get_lowest_energy()[0];
}

double SweepTwopdm::do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward, const bool &restart, const int &restartSize, int state)
{
  Timer sweeptimer;
  int integralIndex = 0;
  if (dmrginp.hamiltonian() == BCS) {
    pout << "Two PDM with BCS calculations is not implemented" << endl;
    exit(0);
  }
  pout.precision(12);
  SpinBlock system;
  const int nroots = dmrginp.nroots();
  std::vector<double> finalEnergy(nroots,0.);
  std::vector<double> finalEnergy_spins(nroots,0.);
  double finalError = 0.;

  sweepParams.set_sweep_parameters();
  // a new renormalisation sweep routine
  pout << ((forward) ? "\t\t\t Starting renormalisation sweep in forwards direction" : "\t\t\t Starting renormalisation sweep in backwards direction") << endl;
  pout << "\t\t\t ============================================================================ " << endl;
  
  InitBlocks::InitStartingBlock (system,forward, sweepParams.current_root(), sweepParams.current_root(), sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), restartSize, restart, warmUp, integralIndex);
  if(!restart)
    sweepParams.set_block_iter() = 0;
 
  pout << "\t\t\t Starting block is :: " << endl << system << endl;
  if (!restart) 
    SpinBlock::store (forward, system.get_sites(), system, sweepParams.current_root(), sweepParams.current_root()); // if restart, just restoring an existing block --
  sweepParams.savestate(forward, system.get_sites().size());
  bool dot_with_sys = true;

  array_4d<double> twopdm(2*dmrginp.last_site(), 2*dmrginp.last_site(), 2*dmrginp.last_site(), 2*dmrginp.last_site());
  twopdm.Clear();

  save_twopdm_binary(twopdm, state, state); 


  for (; sweepParams.get_block_iter() < sweepParams.get_n_iters(); )
    {
      pout << "\n\t\t\t Block Iteration :: " << sweepParams.get_block_iter() << endl;
      pout << "\t\t\t ----------------------------" << endl;
      if (forward)
	p1out << "\t\t\t Current direction is :: Forwards " << endl;
      else
	p1out << "\t\t\t Current direction is :: Backwards " << endl;

      //if (SHOW_MORE) pout << "system block" << endl << system << endl;
  
      if (dmrginp.no_transform())
	      sweepParams.set_guesstype() = BASIC;
      else if (!warmUp && sweepParams.get_block_iter() != 0) 
  	    sweepParams.set_guesstype() = TRANSFORM;
      else if (!warmUp && sweepParams.get_block_iter() == 0 && 
                ((dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter() != sweepParams.get_sweep_iter()) ||
                  dmrginp.algorithm_method() != TWODOT_TO_ONEDOT))
        sweepParams.set_guesstype() = TRANSPOSE;
      else
        sweepParams.set_guesstype() = BASIC;
      
      p1out << "\t\t\t Blocking and Decimating " << endl;
	  
      SpinBlock newSystem;

      BlockAndDecimate (sweepParams, system, newSystem, warmUp, dot_with_sys, state);

      for(int j=0;j<nroots;++j)
        pout << "\t\t\t Total block energy for State [ " << j << 
	  " ] with " << sweepParams.get_keep_states()<<" :: " << sweepParams.get_lowest_energy()[j] <<endl;              

      finalEnergy_spins = ((sweepParams.get_lowest_energy()[0] < finalEnergy[0]) ? sweepParams.get_lowest_energy_spins() : finalEnergy_spins);
      finalEnergy = ((sweepParams.get_lowest_energy()[0] < finalEnergy[0]) ? sweepParams.get_lowest_energy() : finalEnergy);
      finalError = max(sweepParams.get_lowest_error(),finalError);

      system = newSystem;

      pout << system<<endl;
      
      SpinBlock::store (forward, system.get_sites(), system, sweepParams.current_root(), sweepParams.current_root());	 	

      p1out << "\t\t\t saving state " << system.get_sites().size() << endl;
      ++sweepParams.set_block_iter();
      //sweepParams.savestate(forward, system.get_sites().size());
    }
  //for(int j=0;j<nroots;++j)
  {int j = state;
    pout << "\t\t\t Finished Sweep with " << sweepParams.get_keep_states() << " states and sweep energy for State [ " << j 
	 << " ] with Spin [ " << dmrginp.molecule_quantum().get_s()  << " ] :: " << finalEnergy[j] << endl;
  }
  pout << "\t\t\t Largest Error for Sweep with " << sweepParams.get_keep_states() << " states is " << finalError << endl;
  pout << "\t\t\t ============================================================================ " << endl;

  int i = state, j = state;
  //for (int j=0; j<=i; j++) {
  load_twopdm_binary(twopdm, i, j); 
  //calcenergy(twopdm, i);
  save_twopdm_text(twopdm, i, j);
  save_spatial_twopdm_text(twopdm, i, j);
  save_spatial_twopdm_binary(twopdm, i, j);
  

  // update the static number of iterations
//.........这里部分代码省略.........

//before you start optimizing each state you want to initalize all the overlap matrices
void Sweep::InitializeOverlapSpinBlocks(SweepParams &sweepParams, const bool &forward, int stateA, int stateB)
{
  SpinBlock system;

  sweepParams.set_sweep_parameters();
  if (forward)
    pout << "\t\t\t Starting sweep "<< sweepParams.set_sweep_iter()<<" in forwards direction"<<endl;
  else
    pout << "\t\t\t Starting sweep "<< sweepParams.set_sweep_iter()<<" in backwards direction" << endl;
  pout << "\t\t\t ============================================================================ " << endl;

  int restartSize = 0; bool restart = false, warmUp = false;
  InitBlocks::InitStartingBlock (system,forward, stateA, stateB, sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), restartSize, restart, warmUp);

  sweepParams.set_block_iter() = 0;

 
  if (dmrginp.outputlevel() > 0)
    pout << "\t\t\t Starting block is :: " << endl << system << endl;

  SpinBlock::store (forward, system.get_sites(), system, stateA, stateB); // if restart, just restoring an existing block --
  sweepParams.savestate(forward, system.get_sites().size());
  bool dot_with_sys = true;
  vector<int> syssites = system.get_sites();

  if (dmrginp.outputlevel() > 0)
    mcheck("at the very start of sweep");  // just timer

  for (; sweepParams.get_block_iter() < sweepParams.get_n_iters(); ) // get_n_iters() returns the number of blocking iterations needed in one sweep
    {
      pout << "\t\t\t Block Iteration :: " << sweepParams.get_block_iter() << endl;
      pout << "\t\t\t ----------------------------" << endl;
      if (dmrginp.outputlevel() > 0) {
	if (forward)  pout << "\t\t\t Current direction is :: Forwards " << endl;
	else  pout << "\t\t\t Current direction is :: Backwards " << endl;
      }

      SpinBlock systemDot, environmentDot;
      int systemDotStart, systemDotEnd;
      int systemDotSize = sweepParams.get_sys_add() - 1;
      if (forward)
	{
	  systemDotStart = dmrginp.spinAdapted() ? *system.get_sites().rbegin () + 1 : (*system.get_sites().rbegin ())/2 + 1 ;
	  systemDotEnd = systemDotStart + systemDotSize;
	}
      else
	{
	  systemDotStart = dmrginp.spinAdapted() ? system.get_sites()[0] - 1 : (system.get_sites()[0])/2 - 1 ;
	  systemDotEnd = systemDotStart - systemDotSize;
	}
      systemDot = SpinBlock(systemDotStart, systemDotEnd, true);

      SpinBlock newSystem; // new system after blocking and decimating
      newSystem.initialise_op_array(OVERLAP, false);
      newSystem.setstoragetype(DISTRIBUTED_STORAGE);
      newSystem.BuildSumBlock (NO_PARTICLE_SPIN_NUMBER_CONSTRAINT, system, systemDot);

      std::vector<Matrix> brarotateMatrix, ketrotateMatrix;
      LoadRotationMatrix(newSystem.get_sites(), brarotateMatrix, stateA);
      LoadRotationMatrix(newSystem.get_sites(), ketrotateMatrix, stateB);
      newSystem.transform_operators(brarotateMatrix, ketrotateMatrix);

      
      system = newSystem;
      if (dmrginp.outputlevel() > 0){
	    pout << system<<endl;
      }
      
      SpinBlock::store (forward, system.get_sites(), system, stateA, stateB);	 	
      ++sweepParams.set_block_iter();
      
      sweepParams.savestate(forward, syssites.size());
      if (dmrginp.outputlevel() > 0)
         mcheck("at the end of sweep iteration");
    }

  pout << "\t\t\t ============================================================================ " << endl;

  // update the static number of iterations
  return ;
  
}

void responseSweep(double sweep_tol, int targetState, vector<int>& projectors, vector<int>& baseStates)
{
  double last_fe = 1.e6;
  double last_be = 1.e6;
  double old_fe = 0.;
  double old_be = 0.;
  SweepParams sweepParams;

  bool direction, warmUp, restart;
  int restartSize=0;
  direction = true; //forward
  warmUp = true; //startup sweep
  restart = false; //not a restart

  sweepParams.current_root() = -1;

  algorithmTypes atype = dmrginp.algorithm_method();
  dmrginp.set_algorithm_method() = ONEDOT;

  //the baseState is the initial guess for the targetState
  if (FULLRESTART) {
    sweepParams.restorestate(direction, restartSize);
    direction = !direction;
    dmrginp.setGuessState() = targetState;
    last_fe = SweepResponse::do_one(sweepParams, warmUp, direction, restart, restartSize, targetState, projectors, baseStates);
    bool tempdirection;
    sweepParams.restorestate(tempdirection, restartSize);
    sweepParams.calc_niter();
    sweepParams.set_sweep_iter() = 0;
    sweepParams.set_restart_iter() = 0;
    sweepParams.savestate(tempdirection, restartSize);
  }
  else if (RESTART) {
    dmrginp.set_algorithm_method() = atype;
    warmUp = false;
    restart = true;
    sweepParams.restorestate(direction, restartSize);
    last_fe = SweepResponse::do_one(sweepParams, warmUp, direction, restart, restartSize, targetState, projectors, baseStates);
  }
  else 
    last_fe = SweepResponse::do_one(sweepParams, warmUp, direction, restart, restartSize, targetState, projectors, baseStates);

  dmrginp.set_algorithm_method() = atype;
  restart = false;
  restartSize = 0;
  warmUp = false;
  while ( true)
    {
      old_fe = last_fe;
      old_be = last_be;
      if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
	break;

      last_be = SweepResponse::do_one(sweepParams, warmUp, !direction, restart, restartSize, targetState, projectors, baseStates);
      p1out << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
      
      if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
	break;
      
      last_fe = SweepResponse::do_one(sweepParams, warmUp, direction, restart, restartSize, targetState, projectors, baseStates);

      
      pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
      
    }
  
}

void dmrg(double sweep_tol)
{
  double last_fe = 10.e6;
  double last_be = 10.e6;
  double old_fe = 0.;
  double old_be = 0.;
  SweepParams sweepParams;

  int old_states=sweepParams.get_keep_states();
  int new_states;
  double old_error=0.0;
  double old_energy=0.0;
  // warm up sweep ...
  bool dodiis = false;

  int domoreIter = 0;
  bool direction;

  //this is regular dmrg calculation
  if(!dmrginp.setStateSpecific()) {
    sweepParams.current_root() = -1;
    last_fe = Sweep::do_one(sweepParams, true, true, false, 0);
    direction = false;
    while ((fabs(last_fe - old_fe) > sweep_tol) || (fabs(last_be - old_be) > sweep_tol) || 
	   (dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter()+1 >= sweepParams.get_sweep_iter()) )
    {
      old_fe = last_fe;
      old_be = last_be;
      if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
	break;
      last_be = Sweep::do_one(sweepParams, false, false, false, 0);
      direction = true;
      pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
      
      if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
	break;
      
      //For obtaining the extrapolated energy
      old_states=sweepParams.get_keep_states();
      new_states=sweepParams.get_keep_states_ls();
      
      last_fe = Sweep::do_one(sweepParams, false, true, false, 0);
      direction = false;
      
      new_states=sweepParams.get_keep_states();
      
      
      pout << "\t\t\t Finished Sweep Iteration "<<sweepParams.get_sweep_iter()<<endl;
      if (domoreIter == 2) {
	dodiis = true;
	break;
      }
      
    }
  }
  else { //this is state specific calculation  
    const int nroots = dmrginp.nroots();

    bool direction=true;
    int restartsize;
    //sweepParams.restorestate(direction, restartsize);
    //sweepParams.set_sweep_iter() = 0;
    //sweepParams.set_restart_iter() = 0;

    algorithmTypes atype;
    pout << "STARTING STATE SPECIFIC CALCULATION "<<endl;
    for (int i=0; i<nroots; i++) {
      atype = dmrginp.algorithm_method();
      dmrginp.set_algorithm_method() = ONEDOT;
      sweepParams.current_root() = i;

      p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;

      if (mpigetrank()==0) {
	Sweep::InitializeStateInfo(sweepParams, direction, i);
	Sweep::InitializeStateInfo(sweepParams, !direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, !direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
	Sweep::InitializeStateInfo(sweepParams, direction, i);
	Sweep::InitializeStateInfo(sweepParams, !direction, i);

      }

      for (int j=0; j<i ; j++) {
	int integralIndex = 0;
	Sweep::InitializeOverlapSpinBlocks(sweepParams, direction, i, j, integralIndex);
	Sweep::InitializeOverlapSpinBlocks(sweepParams, !direction, i, j, integralIndex);
      }
      dmrginp.set_algorithm_method() = atype;

      p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;

      SweepGenblock::do_one(sweepParams, false, !direction, false, 0, i, i);
      sweepParams.set_sweep_iter() = 0;
      sweepParams.set_restart_iter() = 0;
      sweepParams.savestate(!direction, restartsize);

      
      pout << "STATE SPECIFIC CALCULATION FOR STATE: "<<i<<endl;
//.........这里部分代码省略.........

void restart(double sweep_tol, bool reset_iter)
{
  double last_fe = 100.;
  double last_be = 100.;
  double old_fe = 0.;
  double old_be = 0.;
  bool direction;
  int restartsize;
  SweepParams sweepParams;
  bool dodiis = false;

  int domoreIter = 2;

  sweepParams.restorestate(direction, restartsize);

  if (!dmrginp.setStateSpecific()) {
    if(reset_iter) { //this is when you restart from the start of the sweep
      sweepParams.set_sweep_iter() = 0;
      sweepParams.set_restart_iter() = 0;
    }
    
    if (restartwarm)
      last_fe = Sweep::do_one(sweepParams, true, direction, true, restartsize);
    else
      last_fe = Sweep::do_one(sweepParams, false, direction, true, restartsize);
    
    
    while ((fabs(last_fe - old_fe) > sweep_tol) || (fabs(last_be - old_be) > sweep_tol) || 
	   (dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter()+1 >= sweepParams.get_sweep_iter()) )
      {
	
	old_fe = last_fe;
	old_be = last_be;
	if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
	  break;
	last_be = Sweep::do_one(sweepParams, false, !direction, false, 0);
	
	
	if(dmrginp.max_iter() <= sweepParams.get_sweep_iter())
	  break;
	last_fe = Sweep::do_one(sweepParams, false, direction, false, 0);	
      }
  }
  else { //this is state specific calculation  
    const int nroots = dmrginp.nroots();

    bool direction;
    int restartsize;
    sweepParams.restorestate(direction, restartsize);

    //initialize state and canonicalize all wavefunctions
    int currentRoot = sweepParams.current_root();
    for (int i=0; i<nroots; i++) {
      sweepParams.current_root() = i;
      if (mpigetrank()==0) {
	Sweep::InitializeStateInfo(sweepParams, direction, i);
	Sweep::InitializeStateInfo(sweepParams, !direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, !direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
      }
    }

    //now generate overlaps with all the previous wavefunctions
    for (int i=0; i<currentRoot; i++) {
      sweepParams.current_root() = i;
      if (mpigetrank()==0) {
	for (int j=0; j<i; j++) {
	  int integralIndex = 0;
	  Sweep::InitializeOverlapSpinBlocks(sweepParams, !direction, i, j, integralIndex);
	  Sweep::InitializeOverlapSpinBlocks(sweepParams, direction, i, j, integralIndex);
	}
      }
    }
    sweepParams.current_root() = currentRoot;

    if (sweepParams.current_root() <0) {
      p1out << "This is most likely not a restart calculation and should be done without the restart command!!"<<endl;
      p1out << "Aborting!!"<<endl;
      exit(0);
    }
    pout << "RESTARTING STATE SPECIFIC CALCULATION OF STATE "<<sweepParams.current_root()<<" AT SWEEP ITERATION  "<<sweepParams.get_sweep_iter()<<endl;

    //this is so that the iteration is not one ahead after generate block for restart
    --sweepParams.set_sweep_iter(); sweepParams.savestate(direction, restartsize);
    for (int i=sweepParams.current_root(); i<nroots; i++) {
      sweepParams.current_root() = i;

      p1out << "RUNNING GENERATE BLOCKS FOR STATE "<<i<<endl;

      if (mpigetrank()==0) {
	Sweep::InitializeStateInfo(sweepParams, direction, i);
	Sweep::InitializeStateInfo(sweepParams, !direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, !direction, i);
	Sweep::CanonicalizeWavefunction(sweepParams, direction, i);
	for (int j=0; j<i ; j++) {
	  int integralIndex = 0;
	  Sweep::InitializeOverlapSpinBlocks(sweepParams, direction, i, j, integralIndex);
	  Sweep::InitializeOverlapSpinBlocks(sweepParams, !direction, i, j, integralIndex);
//.........这里部分代码省略.........

//.........这里部分代码省略.........
  }
  case (CALCHAMILTONIAN):
  {
    pout.precision(12);

    for (int istate = 0; istate<dmrginp.nroots(); istate++) {
      bool direction;
      int restartsize;
      sweepParams.restorestate(direction, restartsize);
      
      if (mpigetrank() == 0) {
	Sweep::InitializeStateInfo(sweepParams, !direction, istate);
	Sweep::InitializeStateInfo(sweepParams, direction, istate);
	Sweep::CanonicalizeWavefunction(sweepParams, !direction, istate);
	Sweep::CanonicalizeWavefunction(sweepParams, direction, istate);
	Sweep::CanonicalizeWavefunction(sweepParams, !direction, istate);
      }
    }
    
    //Sweep::calculateHMatrixElements(H);
    pout << "overlap "<<endl<<O<<endl;
    pout << "hamiltonian "<<endl<<H<<endl;
    break;
  }
  case (DMRG):
  {
    if (RESTART && !FULLRESTART)
      restart(sweep_tol, reset_iter);
    else if (FULLRESTART) {
      fullrestartGenblock();
      reset_iter = true;
      sweepParams.restorestate(direction, restartsize);
      sweepParams.calc_niter();
      sweepParams.savestate(direction, restartsize);
      restart(sweep_tol, reset_iter);
    }
    else if (BACKWARD) {
       fullrestartGenblock();
       reset_iter = true;
       sweepParams.restorestate(direction, restartsize);
       sweepParams.calc_niter();
       sweepParams.savestate(direction, restartsize);
       restart(sweep_tol, reset_iter);
    }
    else {
      dmrg(sweep_tol);
    }
    break;
  }
  case (FCI):
    Sweep::fullci(sweep_tol);
    break;
    
  case (TINYCALC):
    Sweep::tiny(sweep_tol);
    break;
  case (ONEPDM):
    Npdm::npdm(NPDM_ONEPDM);
    if (dmrginp.hamiltonian() == BCS) {
      Npdm::npdm(NPDM_PAIRMATRIX,true);
    }
    break;

  case (TWOPDM):
    Npdm::npdm(NPDM_TWOPDM);
    break;

double SpinAdapted::mps_nevpt::type1::do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward, const bool &restart, const int &restartSize, perturber& pb, int baseState)
{
  int integralIndex = 0;
  SpinBlock system;
  system.nonactive_orb() = pb.orb();
  const int nroots = dmrginp.nroots(sweepParams.get_sweep_iter());

  std::vector<double> finalEnergy(nroots,-1.0e10);
  std::vector<double> finalEnergy_spins(nroots,0.);
  double finalError = 0.;

  sweepParams.set_sweep_parameters();
  // a new renormalisation sweep routine
  if (forward)
    if (dmrginp.outputlevel() > 0)
      pout << "\t\t\t Starting sweep "<< sweepParams.set_sweep_iter()<<" in forwards direction"<<endl;
  else
    if (dmrginp.outputlevel() > 0)
    {
      pout << "\t\t\t Starting sweep "<< sweepParams.set_sweep_iter()<<" in backwards direction" << endl;
      pout << "\t\t\t ============================================================================ " << endl;
    }

  InitBlocks::InitStartingBlock (system,forward, baseState, pb.wavenumber(), sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), restartSize, restart, warmUp, integralIndex, pb.braquanta, pb.ketquanta);
  if(!restart)
    sweepParams.set_block_iter() = 0;

 
  if (dmrginp.outputlevel() > 0)
    pout << "\t\t\t Starting block is :: " << endl << system << endl;

  SpinBlock::store (forward, system.get_sites(), system, pb.wavenumber(), baseState); // if restart, just restoring an existing block --
  sweepParams.savestate(forward, system.get_sites().size());
  bool dot_with_sys = true;
  vector<int> syssites = system.get_sites();

  if (restart)
  {
    if (forward && system.get_complementary_sites()[0] >= dmrginp.last_site()/2)
      dot_with_sys = false;
    if (!forward && system.get_sites()[0]-1 < dmrginp.last_site()/2)
      dot_with_sys = false;
  }
  if (dmrginp.outputlevel() > 0)
    mcheck("at the very start of sweep");  // just timer

  for (; sweepParams.get_block_iter() < sweepParams.get_n_iters(); ) // get_n_iters() returns the number of blocking iterations needed in one sweep
    {
      if (dmrginp.outputlevel() > 0)
      {
        pout << "\t\t\t Block Iteration :: " << sweepParams.get_block_iter() << endl;
        pout << "\t\t\t ----------------------------" << endl;
      }
      if (dmrginp.outputlevel() > 0) {
	    if (forward)
      {
	      pout << "\t\t\t Current direction is :: Forwards " << endl;
      }
	    else
      {
	      pout << "\t\t\t Current direction is :: Backwards " << endl;
      }
      }

      if (sweepParams.get_block_iter() != 0) 
	sweepParams.set_guesstype() = TRANSFORM;
      else
        sweepParams.set_guesstype() = TRANSPOSE;


      
      if (dmrginp.outputlevel() > 0)
         pout << "\t\t\t Blocking and Decimating " << endl;
	  
      SpinBlock newSystem; // new system after blocking and decimating
      newSystem.nonactive_orb() = pb.orb();

      //Need to substitute by:
     // if (warmUp )
     //   Startup(sweepParams, system, newSystem, dot_with_sys, pb.wavenumber(), baseState);
     // else {
     //   BlockDecimateAndCompress (sweepParams, system, newSystem, false, dot_with_sys, pb.wavenumber(), baseState);
     // }
      
        BlockDecimateAndCompress (sweepParams, system, newSystem, warmUp, dot_with_sys,pb, baseState);
      //Need to substitute by?


      system = newSystem;
      if (dmrginp.outputlevel() > 0){
	    pout << system<<endl;
	    pout << system.get_braStateInfo()<<endl;
	    system.printOperatorSummary();
      }
      
      //system size is going to be less than environment size
      if (forward && system.get_complementary_sites()[0] >= dmrginp.last_site()/2)
	    dot_with_sys = false;
      if (!forward && system.get_sites()[0]-1 < dmrginp.last_site()/2)
	    dot_with_sys = false;
//.........这里部分代码省略.........

double SweepGenblock::do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward, const bool &restart, const int &restartSize, int stateA, int stateB)
{
  Timer sweeptimer;
  int integralIndex = 0;

  SpinBlock system;
  const int nroots = dmrginp.nroots();
  std::vector<double> finalEnergy(nroots,0.);
  std::vector<double> finalEnergy_spins(nroots,0.);
  double finalError = 0.;

  sweepParams.set_sweep_parameters();
  // a new renormalisation sweep routine
  pout << ((forward) ? "\t\t\t Starting renormalisation sweep in forwards direction" : "\t\t\t Starting renormalisation sweep in backwards direction") << endl;
  pout << "\t\t\t ============================================================================ " << endl;
  
  InitBlocks::InitStartingBlock (system,forward, stateA, stateB, sweepParams.get_forward_starting_size(), sweepParams.get_backward_starting_size(), restartSize, restart, warmUp, integralIndex);
  if(!restart)
    sweepParams.set_block_iter() = 0;

  p2out << "\t\t\t Starting block is :: " << endl << system << endl;
  //if (!restart) 
  SpinBlock::store (forward, system.get_sites(), system, stateA, stateB); // if restart, just restoring an existing block --
  sweepParams.savestate(forward, system.get_sites().size());
  bool dot_with_sys = true;
  if (restart)
  {
    if (forward && system.get_complementary_sites()[0] >= dmrginp.last_site()/2)
      dot_with_sys = false;
    if (!forward && system.get_sites()[0]-1 < dmrginp.last_site()/2)
      dot_with_sys = false;
  }

  for (; sweepParams.get_block_iter() < sweepParams.get_n_iters(); )
    {
      pout << "\n\t\t\t Block Iteration :: " << sweepParams.get_block_iter() << endl;
      pout << "\t\t\t ----------------------------" << endl;
      if (forward)
	{ p1out << "\t\t\t Current direction is :: Forwards " << endl; }
      else
	{ p1out << "\t\t\t Current direction is :: Backwards " << endl; }
      //if (SHOW_MORE) pout << "system block" << endl << system << endl;
  
      if (dmrginp.no_transform())
	      sweepParams.set_guesstype() = BASIC;
      else if (!warmUp && sweepParams.get_block_iter() != 0) 
  	    sweepParams.set_guesstype() = TRANSFORM;
      else if (!warmUp && sweepParams.get_block_iter() == 0 && 
                ((dmrginp.algorithm_method() == TWODOT_TO_ONEDOT && dmrginp.twodot_to_onedot_iter() != sweepParams.get_sweep_iter()) ||
                  dmrginp.algorithm_method() != TWODOT_TO_ONEDOT))
        sweepParams.set_guesstype() = TRANSPOSE;
      else
        sweepParams.set_guesstype() = BASIC;
      
      p1out << "\t\t\t Blocking and Decimating " << endl;
	  
      SpinBlock newSystem;

      BlockAndDecimate (sweepParams, system, newSystem, warmUp, dot_with_sys, stateA, stateB);

      
      system = newSystem;

      //system size is going to be less than environment size
      if (forward && system.get_complementary_sites()[0] >= dmrginp.last_site()/2)
	dot_with_sys = false;
      if (!forward && system.get_sites()[0]-1 < dmrginp.last_site()/2)
	dot_with_sys = false;

      SpinBlock::store (forward, system.get_sites(), system, stateA, stateB);	 	

      p1out << "\t\t\t saving state " << system.get_sites().size() << endl;
      ++sweepParams.set_block_iter();
      //if (sweepParams.get_onedot())
      //pout << "\t\t\tUsing one dot algorithm!!"<<endl; 
      sweepParams.savestate(forward, system.get_sites().size());
    }
  pout << "\t\t\t Finished Generate-Blocks Sweep. " << endl;
  pout << "\t\t\t ============================================================================ " << endl;

  // update the static number of iterations

  ++sweepParams.set_sweep_iter();

  ecpu = sweeptimer.elapsedcputime(); ewall = sweeptimer.elapsedwalltime();
  pout << "\t\t\t Elapsed Sweep CPU  Time (seconds): " << setprecision(3) << ecpu << endl;
  pout << "\t\t\t Elapsed Sweep Wall Time (seconds): " << setprecision(3) << ewall << endl;

  return finalEnergy[0];
}