C++ SweepParams::get_sys_add方法代码示例

void SweepTwopdm::BlockAndDecimate (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys, int state)
{
  //mcheck("at the start of block and decimate");
  // figure out if we are going forward or backwards
  dmrginp.guessgenT -> start();
  bool forward = (system.get_sites() [0] == 0);
  SpinBlock systemDot;
  SpinBlock envDot;
  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;
  }
  vector<int> spindotsites(2); 
  spindotsites[0] = systemDotStart;
  spindotsites[1] = systemDotEnd;
  //if (useSlater) {
  systemDot = SpinBlock(systemDotStart, systemDotEnd, system.get_integralIndex(), true);
    //SpinBlock::store(true, systemDot.get_sites(), systemDot);
    //}
    //else
    //SpinBlock::restore(true, spindotsites, systemDot);
  SpinBlock environment, environmentDot, newEnvironment;

  int environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;

  const int nexact = forward ? sweepParams.get_forward_starting_size() : sweepParams.get_backward_starting_size();

  system.addAdditionalCompOps();
  InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, sweepParams.current_root(), sweepParams.current_root(), sweepParams.get_sys_add(), dmrginp.direct(), system.get_integralIndex(), DISTRIBUTED_STORAGE, true, true);
  
  InitBlocks::InitNewEnvironmentBlock(environment, systemDot, newEnvironment, system, systemDot, sweepParams.current_root(), sweepParams.current_root(), 
				      sweepParams.get_sys_add(), sweepParams.get_env_add(), forward, dmrginp.direct(),
				      sweepParams.get_onedot(), nexact, useSlater, system.get_integralIndex(), true, true, true);
  SpinBlock big;
  newSystem.set_loopblock(true);
  system.set_loopblock(false);
  newEnvironment.set_loopblock(false);
  InitBlocks::InitBigBlock(newSystem, newEnvironment, big); 

  const int nroots = dmrginp.nroots();
  std::vector<Wavefunction> solution(1);

  DiagonalMatrix e;
  GuessWave::guess_wavefunctions(solution[0], e, big, sweepParams.get_guesstype(), true, state, true, 0.0); 

#ifndef SERIAL
  mpi::communicator world;
  mpi::broadcast(world, solution, 0);
#endif

  std::vector<Matrix> rotateMatrix;
  DensityMatrix tracedMatrix(newSystem.get_stateInfo());
  tracedMatrix.allocate(newSystem.get_stateInfo());
  tracedMatrix.makedensitymatrix(solution, big, std::vector<double>(1,1.0), 0.0, 0.0, false);
  rotateMatrix.clear();
  if (!mpigetrank())
    double error = makeRotateMatrix(tracedMatrix, rotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
  

#ifndef SERIAL
  mpi::broadcast(world,rotateMatrix,0);
#endif
#ifdef SERIAL
  const int numprocs = 1;
#endif
#ifndef SERIAL
  const int numprocs = world.size();
#endif
  if (sweepParams.get_block_iter() == 0)
    compute_twopdm_initial(solution, system, systemDot, newSystem, newEnvironment, big, numprocs, state);

  compute_twopdm_sweep(solution, system, systemDot, newSystem, newEnvironment, big, numprocs, state);

  if (sweepParams.get_block_iter()  == sweepParams.get_n_iters() - 1)
    compute_twopdm_final(solution, system, systemDot, newSystem, newEnvironment, big, numprocs, state);

  SaveRotationMatrix (newSystem.get_sites(), rotateMatrix, state);

  //for(int i=0;i<dmrginp.nroots();++i)
  solution[0].SaveWavefunctionInfo (big.get_stateInfo(), big.get_leftBlock()->get_sites(), state);

  newSystem.transform_operators(rotateMatrix);

}

void SweepOnepdm::BlockAndDecimate (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys)
{
  //mcheck("at the start of block and decimate");
  // figure out if we are going forward or backwards
  dmrginp.guessgenT -> start();
  bool forward = (system.get_sites() [0] == 0);
  SpinBlock systemDot;
  SpinBlock envDot;
  int systemDotStart, systemDotEnd;
  int systemDotSize = sweepParams.get_sys_add() - 1;
  if (forward)
  {
    systemDotStart = *system.get_sites().rbegin () + 1;
    systemDotEnd = systemDotStart + systemDotSize;
  }
  else
  {
    systemDotStart = system.get_sites() [0] - 1;
    systemDotEnd = systemDotStart - systemDotSize;
  }
  vector<int> spindotsites(2); 
  spindotsites[0] = systemDotStart;
  spindotsites[1] = systemDotEnd;
  systemDot = SpinBlock(systemDotStart, systemDotEnd);

  SpinBlock environment, environmentDot, newEnvironment;

  int environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;

  const int nexact = forward ? sweepParams.get_forward_starting_size() : sweepParams.get_backward_starting_size();

  system.addAdditionalCompOps();
  InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, sweepParams.get_sys_add(), dmrginp.direct(), DISTRIBUTED_STORAGE, true, true);
  
  InitBlocks::InitNewEnvironmentBlock(environment, systemDot, newEnvironment, system, systemDot,
				      sweepParams.get_sys_add(), sweepParams.get_env_add(), forward, dmrginp.direct(),
				      sweepParams.get_onedot(), nexact, useSlater, true, true, true);
  SpinBlock big;
  newSystem.set_loopblock(true);
  system.set_loopblock(false);
  newEnvironment.set_loopblock(false);
  InitBlocks::InitBigBlock(newSystem, newEnvironment, big); 

  const int nroots = dmrginp.nroots();
  std::vector<Wavefunction> solutions(nroots);

  
  for(int i=0;i<nroots;++i)
    {
      StateInfo newInfo;
      solutions[i].LoadWavefunctionInfo (newInfo, newSystem.get_sites(), i);
    }
  
#ifndef SERIAL
  mpi::communicator world;
  mpi::broadcast(world,solutions,0);
#endif

#ifdef SERIAL
  const int numprocs = 1;
#endif
#ifndef SERIAL
  const int numprocs = world.size();
#endif


  compute_onepdm(solutions, system, systemDot, newSystem, newEnvironment, big, numprocs);

}

//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 SpinAdapted::mps_nevpt::type1::BlockDecimateAndCompress (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys, perturber& pb, int baseState)
{
  int sweepiter = sweepParams.get_sweep_iter();
  if (dmrginp.outputlevel() > 0) {
    mcheck("at the start of block and decimate");
    pout << "\t\t\t dot with system "<<dot_with_sys<<endl;
    pout <<endl<< "\t\t\t Performing Blocking"<<endl;
  }
  // figure out if we are going forward or backwards
  dmrginp.guessgenT -> start();
  bool forward = (system.get_sites() [0] == 0);
  SpinBlock systemDot;
  SpinBlock environment, environmentDot, newEnvironment;
  SpinBlock big;
  environment.nonactive_orb() = pb.orb();
  newEnvironment.nonactive_orb() = pb.orb();
  int systemDotStart, systemDotEnd;
  int environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;
  int systemDotSize = sweepParams.get_sys_add() - 1;
  int environmentDotSize = sweepParams.get_env_add() -1;
  if (forward)
  {
    systemDotStart = dmrginp.spinAdapted() ? *system.get_sites().rbegin () + 1 : (*system.get_sites().rbegin ())/2 + 1 ;
    systemDotEnd = systemDotStart + systemDotSize;
    environmentDotStart = systemDotEnd + 1;
    environmentDotEnd = environmentDotStart + environmentDotSize;
  }
  else
  {
    systemDotStart = dmrginp.spinAdapted() ? system.get_sites()[0] - 1 : (system.get_sites()[0])/2 - 1 ;
    systemDotEnd = systemDotStart - systemDotSize;
    environmentDotStart = systemDotEnd - 1;
    environmentDotEnd = environmentDotStart - environmentDotSize;
  }
  systemDot = SpinBlock(systemDotStart, systemDotEnd, pb.orb());
  environmentDot = SpinBlock(environmentDotStart, environmentDotEnd, pb.orb());

  Sweep::makeSystemEnvironmentBigBlocks(system, systemDot, newSystem, environment, environmentDot, newEnvironment, big, sweepParams, dot_with_sys, useSlater, system.get_integralIndex(), pb.wavenumber(), baseState,pb.braquanta,pb.ketquanta);


  //analyse_operator_distribution(big);
  dmrginp.guessgenT -> stop();
  dmrginp.multiplierT -> start();
  std::vector<Matrix> rotatematrix;

  if (dmrginp.outputlevel() > 0)
    mcheck(""); 
  if (dmrginp.outputlevel() > 0) {
    if (!dot_with_sys && sweepParams.get_onedot())  { pout << "\t\t\t System  Block"<<system;    }
    else pout << "\t\t\t System  Block"<<newSystem;
    pout << "\t\t\t Environment Block"<<newEnvironment<<endl;
    pout << "\t\t\t Solving wavefunction "<<endl;
  }

  std::vector<Wavefunction> solution; solution.resize(1);
  std::vector<Wavefunction> outputState; outputState.resize(1);

  DiagonalMatrix e;


  //read the 0th wavefunction which we keep on the ket side because by default the ket stateinfo is used to initialize wavefunction
  //also when you use spinblock operators to multiply a state, it does so from the ket side i.e.  H|ket>
  //GuessWave::guess_wavefunctions(solution, e, big, sweepParams.set_guesstype(), sweepParams.get_onedot(), dot_with_sys, 0.0, baseState); 
  GuessWave::guess_wavefunctions(solution[0], e, big, sweepParams.set_guesstype(), sweepParams.get_onedot(), baseState, dot_with_sys, 0.0); 

#ifndef SERIAL
  mpi::communicator world;
  broadcast(world, solution, 0);
#endif
  
  outputState[0].AllowQuantaFor(big.get_leftBlock()->get_braStateInfo(), big.get_rightBlock()->get_braStateInfo(),pb.braquanta);
  outputState[0].set_onedot(sweepParams.get_onedot());
  outputState[0].Clear();
  if (pb.type() == TwoPerturbType::Va)
    big.multiplyCDD_sum(solution[0],&(outputState[0]),MAX_THRD);
  if (pb.type() == TwoPerturbType::Vi)
    big.multiplyCCD_sum(solution[0],&(outputState[0]),MAX_THRD);

  //davidson_f(solution[0], outputState[0]);
  SpinBlock newbig;

  if (sweepParams.get_onedot() && !dot_with_sys)
  {
    InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, baseState, pb.wavenumber(), systemDot.size(), dmrginp.direct(), system.get_integralIndex(), DISTRIBUTED_STORAGE, false, true,NO_PARTICLE_SPIN_NUMBER_CONSTRAINT,pb.braquanta,pb.ketquanta);
    InitBlocks::InitBigBlock(newSystem, environment, newbig,pb.braquanta,pb.ketquanta); 

    Wavefunction tempwave = outputState[0];
    GuessWave::onedot_shufflesysdot(big.get_braStateInfo(), newbig.get_braStateInfo(), outputState[0], tempwave);  
    outputState[0] = tempwave;

    tempwave = solution[0];
    GuessWave::onedot_shufflesysdot(big.get_ketStateInfo(), newbig.get_ketStateInfo(), solution[0], tempwave);  
    solution[0] = tempwave;

    big.get_rightBlock()->clear();
    big.clear();
  }
  else
    newbig = big;
  
//.........这里部分代码省略.........

void SweepGenblock::BlockAndDecimate (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys, int stateA, int stateB)
{
  if (dmrginp.outputlevel() > 0) 
    mcheck("at the start of block and decimate");
  p1out << "\t\t\t Performing Blocking"<<endl;
  dmrginp.guessgenT -> start();
  // figure out if we are going forward or backwards  
  bool forward = (system.get_sites() [0] == 0);
  SpinBlock systemDot;
  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;
  }
  vector<int> spindotsites(2); 
  spindotsites[0] = systemDotStart;
  spindotsites[1] = systemDotEnd;
  dmrginp.sysdotmake->start();
  systemDot = SpinBlock(systemDotStart, systemDotEnd, system.get_integralIndex(), stateA==stateB);
  dmrginp.sysdotmake->stop();

  const int nexact = forward ? sweepParams.get_forward_starting_size() : sweepParams.get_backward_starting_size();

  dmrginp.guessgenT -> stop();
  dmrginp.datatransfer -> start();
  system.addAdditionalCompOps();
  dmrginp.datatransfer -> stop();
  dmrginp.initnewsystem->start();
  InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, stateA, stateB, sweepParams.get_sys_add(), dmrginp.direct(), system.get_integralIndex(), DISTRIBUTED_STORAGE, dot_with_sys, true);
  dmrginp.initnewsystem->stop();

  pout << "\t\t\t System  Block"<<newSystem;
  newSystem.printOperatorSummary();

  std::vector<Matrix> leftrotateMatrix, rightrotateMatrix;

  LoadRotationMatrix (newSystem.get_sites(), leftrotateMatrix, stateA);
  LoadRotationMatrix (newSystem.get_sites(), rightrotateMatrix, stateB);

#ifndef SERIAL
  mpi::communicator world;
  broadcast(world, leftrotateMatrix, 0);
  broadcast(world, rightrotateMatrix, 0);
#endif

  p1out <<"\t\t\t Performing Renormalization "<<endl<<endl;

  dmrginp.operrotT->start();
  if (stateB == stateA)
    newSystem.transform_operators(leftrotateMatrix);
  else
    newSystem.transform_operators(leftrotateMatrix, rightrotateMatrix);
  dmrginp.operrotT->stop();


  if (dmrginp.outputlevel() > 0) 
    //mcheck("after rotation and transformation of block");
  p2out <<newSystem<<endl;
  newSystem.printOperatorSummary();
  //mcheck("After renorm transform");

  p2out << *dmrginp.guessgenT<<" "<<*dmrginp.multiplierT<<" "<<*dmrginp.operrotT<< "  "<<globaltimer.totalwalltime()<<" timer "<<endl;
  p2out << *dmrginp.makeopsT<<"  "<<*dmrginp.initnewsystem<<"  "<<*dmrginp.sysdotmake<<"  "<<*dmrginp.buildcsfops<<" makeops "<<endl;
  p2out << *dmrginp.datatransfer<<" datatransfer "<<endl;
  p2out <<"oneindexopmult   twoindexopmult   Hc  couplingcoeff"<<endl;  
  p2out << *dmrginp.oneelecT<<" "<<*dmrginp.twoelecT<<" "<<*dmrginp.hmultiply<<" "<<*dmrginp.couplingcoeff<<" hmult"<<endl;
  p2out << *dmrginp.buildsumblock<<" "<<*dmrginp.buildblockops<<" build block"<<endl;
  p2out << *dmrginp.blockintegrals<<"  "<<*dmrginp.blocksites<<"  "<<*dmrginp.statetensorproduct<<"  "<<*dmrginp.statecollectquanta<<"  "<<*dmrginp.buildsumblock<<" "<<*dmrginp.builditeratorsT<<"  "<<*dmrginp.diskio<<" build sum block"<<endl;
  p2out << "addnoise  S_0_opxop  S_1_opxop   S_2_opxop"<<endl;
  p3out << *dmrginp.addnoise<<" "<<*dmrginp.s0time<<" "<<*dmrginp.s1time<<" "<<*dmrginp.s2time<<endl;

}

void SweepGenblock::BlockAndDecimate (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys, int stateA, int stateB)
{
  if (dmrginp.outputlevel() > 0) 
    mcheck("at the start of block and decimate");
  pout << "\t\t\t Performing Blocking"<<endl;
  dmrginp.guessgenT -> start();
  // figure out if we are going forward or backwards  
  bool forward = (system.get_sites() [0] == 0);
  SpinBlock systemDot;
  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;
  }
  vector<int> spindotsites(2); 
  spindotsites[0] = systemDotStart;
  spindotsites[1] = systemDotEnd;
  systemDot = SpinBlock(systemDotStart, systemDotEnd, stateA==stateB);

  const int nexact = forward ? sweepParams.get_forward_starting_size() : sweepParams.get_backward_starting_size();

  system.addAdditionalCompOps();
  InitBlocks::InitNewSystemBlock(system, systemDot, newSystem, stateA, stateB, sweepParams.get_sys_add(), dmrginp.direct(), DISTRIBUTED_STORAGE, dot_with_sys, true);

  pout << "\t\t\t System  Block"<<newSystem;
  if (dmrginp.outputlevel() > 0)
    newSystem.printOperatorSummary();

  std::vector<Matrix> leftrotateMatrix, rightrotateMatrix;

  LoadRotationMatrix (newSystem.get_sites(), leftrotateMatrix, stateA);
  LoadRotationMatrix (newSystem.get_sites(), rightrotateMatrix, stateB);

#ifndef SERIAL
  mpi::communicator world;
  broadcast(world, leftrotateMatrix, 0);
  broadcast(world, rightrotateMatrix, 0);
#endif

  pout <<"\t\t\t Performing Renormalization "<<endl<<endl;

  if (stateB == stateA)
    newSystem.transform_operators(leftrotateMatrix);
  else
    newSystem.transform_operators(leftrotateMatrix, rightrotateMatrix);


  if (dmrginp.outputlevel() > 0) 
    //mcheck("after rotation and transformation of block");
  if (dmrginp.outputlevel() > 0) 
    pout <<newSystem<<endl;
  if (dmrginp.outputlevel() > 0)
    newSystem.printOperatorSummary();
  //mcheck("After renorm transform");
}