//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 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 SpinAdapted::mps_nevpt::type1::calcHamiltonianAndOverlap(const MPS& statea, double& h, double& o, perturber& pb) {
#ifndef SERIAL
mpi::communicator world;
#endif
SpinBlock system, siteblock;
bool forward = true, restart=false, warmUp = false;
int leftState=0, rightState=0, forward_starting_size=1, backward_starting_size=1, restartSize =0;
InitBlocks::InitStartingBlock(system, forward, leftState, rightState, forward_starting_size, backward_starting_size, restartSize, restart, warmUp, 0,statea.getw().get_deltaQuantum(), statea.getw().get_deltaQuantum());
if (dmrginp.outputlevel() > 0)
pout << system<<endl;
system.transform_operators(const_cast<std::vector<Matrix>&>(statea.getSiteTensors(0)),
const_cast<std::vector<Matrix>&>(statea.getSiteTensors(0)), false, false );
int sys_add = true; bool direct = true;
for (int i=0; i<mps_nevpt::sweepIters-1; i++) {
SpinBlock newSystem;
system.addAdditionalCompOps();
InitBlocks::InitNewSystemBlock(system, siteBlocks_noDES[i+1], newSystem, leftState, rightState, sys_add, direct, 0, DISTRIBUTED_STORAGE, false, true,NO_PARTICLE_SPIN_NUMBER_CONSTRAINT,statea.getw().get_deltaQuantum(),statea.getw().get_deltaQuantum());
newSystem.transform_operators(const_cast<std::vector<Matrix>&>(statea.getSiteTensors(i+1)),
const_cast<std::vector<Matrix>&>(statea.getSiteTensors(i+1)), false );
system = newSystem;
}
SpinBlock newSystem, big;
system.addAdditionalCompOps();
//system.printOperatorSummary();
//To set implicit_transpose to true.
//The last site spinblock should have implicit_transpose true.
InitBlocks::InitNewSystemBlock(system, siteBlocks_noDES[mps_nevpt::sweepIters], newSystem, leftState, rightState, sys_add, direct, 0, DISTRIBUTED_STORAGE, false, true,NO_PARTICLE_SPIN_NUMBER_CONSTRAINT,statea.getw().get_deltaQuantum(),statea.getw().get_deltaQuantum());
newSystem.set_loopblock(false); system.set_loopblock(false);
newSystem.addAdditionalCompOps();
//siteBlocks_noDES[mps_nevpt::sweepIters+1].set_loopblock(false);
InitBlocks::InitBigBlock(newSystem, siteBlocks_noDES[mps_nevpt::sweepIters+1], big,statea.getw().get_deltaQuantum(),statea.getw().get_deltaQuantum());
//FIXME
//Assume statea.getw() has only one deltaquantum.
//Spin Embeding for zero order wavefunction is needed.
Wavefunction temp = statea.getw();
temp.Clear();
big.multiplyH(const_cast<Wavefunction&>(statea.getw()), &temp, 1);
if (mpigetrank() == 0)
h = DotProduct(statea.getw(), temp);
temp.Clear();
big.multiplyOverlap(const_cast<Wavefunction&>(statea.getw()), &temp, 1);
if (mpigetrank() == 0)
o = DotProduct(statea.getw(), temp);
if(dmrginp.spinAdapted())
{
double cg= 0.0;
//TODO
//Assume the zero order wavefunction has a spin zero.
//Spin Embeding must be used.
SpinQuantum wQ= statea.getw().get_deltaQuantum(0);
//cg*= dmrginp.get_ninej()(wQ.get_s().getirrep(), 1, dmrginp.effective_molecule_quantum().get_s().getirrep(),
// pb.delta.get_s().getirrep(), pb.delta.get_s().getirrep(), 0,
// dmrginp.effective_molecule_quantum().get_s().getirrep(), 0, dmrginp.effective_molecule_quantum().get_s().getirrep());
//cg*= Symmetry::spatial_ninej(wQ.get_symm().getirrep(), -pb.delta.get_symm().getirrep(), dmrginp.effective_molecule_quantum().get_symm().getirrep(),
// pb.delta.get_symm().getirrep(), -pb.delta.get_symm().getirrep(), 0,
// dmrginp.effective_molecule_quantum().get_symm().getirrep(), 0, dmrginp.effective_molecule_quantum().get_symm().getirrep());
cg += pow(clebsch(wQ.get_s().getirrep(),-1,1,1,0,0),2);
cg += pow(clebsch(wQ.get_s().getirrep(),1,1,-1,0,0),2);
//cout << "cg coefficient: " <<cg<<endl;
h*= cg*cg;
o*= cg*cg;
}
#ifndef SERIAL
mpi::broadcast(world, h, 0);
mpi::broadcast(world, o, 0);
#endif
return;
}
void SpinAdapted::mps_nevpt::type1::Startup(const SweepParams &sweepParams, const bool &forward, perturber& pb, int baseState) {
#ifndef SERIAL
mpi::communicator world;
#endif
assert(forward);
SpinBlock system;
system.nonactive_orb() =pb.orb();
bool restart=false, warmUp = false;
int forward_starting_size=1, backward_starting_size=0, restartSize =0;
InitBlocks::InitStartingBlock(system, forward, pb.wavenumber(), baseState, forward_starting_size, backward_starting_size, restartSize, restart, warmUp, 0,pb.braquanta, pb.ketquanta);
SpinBlock::store (forward, system.get_sites(), system, pb.wavenumber(), baseState); // if restart, just restoring an existing block --
for (int i=0; i<mps_nevpt::sweepIters; i++) {
SpinBlock newSystem;
SpinBlock dotSystem(i+1,i+1,pb.orb(),false);
system.addAdditionalCompOps();
//newSystem.default_op_components(true, system, dotSystem, true, true, false);
newSystem.perturb_op_components(false, system, dotSystem, pb);
newSystem.setstoragetype(DISTRIBUTED_STORAGE);
newSystem.BuildSumBlock(LessThanQ, system, dotSystem, pb.braquanta, pb.ketquanta);
newSystem.printOperatorSummary();
//SpinBlock Environment, big;
//SpinBlock::restore (!forward, newSystem.get_complementary_sites() , Environment, baseState, baseState);
//TODO
//SpinBlock::restore (!forward, newSystem.get_complementary_sites() , Environment,sweepParams.current_root(),sweepParams.current_root());
//big.BuildSumBlock(PARTICLE_SPIN_NUMBER_CONSTRAINT, newSystem, Environment, pb.braquanta, pb.ketquanta);
//StateInfo envStateInfo;
StateInfo ketStateInfo;
StateInfo braStateInfo;
StateInfo halfbraStateInfo;// It has the same left and right StateInfo as braStateInfo. However, its total quanta is pb.ketquanta.
// It is used to project solution into to braStateInfo.
std::vector<Wavefunction> solution; solution.resize(1);
std::vector<Wavefunction> outputState; outputState.resize(1);
std::vector<Wavefunction> solutionprojector; solutionprojector.resize(1);
solution[0].LoadWavefunctionInfo(ketStateInfo, newSystem.get_sites(), baseState);
#ifndef SERIAL
broadcast(world, ketStateInfo, 0);
broadcast(world, solution, 0);
#endif
outputState[0].AllowQuantaFor(newSystem.get_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.braquanta);
outputState[0].set_onedot(solution[0].get_onedot());
outputState[0].Clear();
solutionprojector[0].AllowQuantaFor(newSystem.get_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.ketquanta);
solutionprojector[0].set_onedot(solution[0].get_onedot());
solutionprojector[0].Clear();
//TensorProduct (newSystem.get_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.braquanta[0], EqualQ, braStateInfo);
//TODO
//TensorProduct do not support const StateInfo&
TensorProduct (newSystem.set_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.braquanta[0], EqualQ, braStateInfo);
TensorProduct (newSystem.set_braStateInfo(), *(ketStateInfo.rightStateInfo), pb.ketquanta[0], EqualQ, halfbraStateInfo);
//StateInfo::restore(forward, environmentsites, envStateInfo, baseState);
//DiagonalMatrix e;
//if(i == 0)
// GuessWave::guess_wavefunctions(solution, e, big, TRANSPOSE, true, true, 0.0, baseState);
//else
// GuessWave::guess_wavefunctions(solution, e, big, TRANSFORM, true, true, 0.0, baseState);
//SpinAdapted::operatorfunctions::Product(&newSystem, ccd, solution[0], &ketStateInfo, stateb.getw(), temp, SpinQuantum(0, SpinSpace(0), IrrepSpace(0)), true, 1.0);
boost::shared_ptr<SparseMatrix> O;
if (pb.type() == TwoPerturbType::Va)
O = newSystem.get_op_array(CDD_SUM).get_local_element(0)[0]->getworkingrepresentation(&newSystem);
if (pb.type() == TwoPerturbType::Vi)
O = newSystem.get_op_array(CCD_SUM).get_local_element(0)[0]->getworkingrepresentation(&newSystem);
boost::shared_ptr<SparseMatrix> overlap = newSystem.get_op_array(OVERLAP).get_local_element(0)[0]->getworkingrepresentation(&newSystem);
SpinAdapted::operatorfunctions::TensorMultiply(*O, &braStateInfo, &ketStateInfo , solution[0], outputState[0], pb.delta, true, 1.0);
SpinAdapted::operatorfunctions::TensorMultiply(*overlap, &halfbraStateInfo, &ketStateInfo , solution[0], solutionprojector[0], overlap->get_deltaQuantum(0), true, 1.0);
DensityMatrix bratracedMatrix(newSystem.get_braStateInfo());
bratracedMatrix.allocate(newSystem.get_braStateInfo());
double norm = DotProduct(outputState[0], outputState[0]);
if(norm > NUMERICAL_ZERO)
SpinAdapted::operatorfunctions::MultiplyProduct(outputState[0], Transpose(const_cast<Wavefunction&> (outputState[0])), bratracedMatrix, 0.5/norm);
SpinAdapted::operatorfunctions::MultiplyProduct(solutionprojector[0], Transpose(const_cast<Wavefunction&> (solutionprojector[0])), bratracedMatrix, 0.5);
std::vector<Matrix> brarotateMatrix, ketrotateMatrix;
LoadRotationMatrix (newSystem.get_sites(), ketrotateMatrix, baseState);
double error;
if (!mpigetrank())
error = makeRotateMatrix(bratracedMatrix, brarotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
#ifndef SERIAL
broadcast(world, ketrotateMatrix, 0);
broadcast(world, brarotateMatrix, 0);
#endif
SaveRotationMatrix (newSystem.get_sites(), brarotateMatrix, pb.wavenumber());
newSystem.transform_operators(brarotateMatrix,ketrotateMatrix);
SpinBlock::store (forward, newSystem.get_sites(), newSystem, pb.wavenumber(), baseState); // if restart, just restoring an existing block --
system=newSystem;
}
//TODO
//It seems that there is no need to do Last Step of Sweep.
}
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;
DensityMatrix bratracedMatrix(newSystem.get_braStateInfo());
bratracedMatrix.allocate(newSystem.get_braStateInfo());
//bratracedMatrix.makedensitymatrix(outputState, newbig, dmrginp.weights(sweepiter), 0.0, 0.0, true);
bratracedMatrix.makedensitymatrix(outputState, newbig, std::vector<double>(1,1.0), 0.0, 0.0, true);
if (sweepParams.get_noise() > NUMERICAL_ZERO) {
pout << "adding noise "<<trace(bratracedMatrix)<<" "<<sweepiter<<" "<<dmrginp.weights(sweepiter)[0]<<endl;
bratracedMatrix.add_onedot_noise_forCompression(solution[0], newbig, sweepParams.get_noise()*max(1.0,trace(bratracedMatrix)));
if (trace(bratracedMatrix) <1e-14)
bratracedMatrix.SymmetricRandomise();
pout << "after noise "<<trace(bratracedMatrix)<<" "<<sweepParams.get_noise()<<endl;
}
environment.clear();
newEnvironment.clear();
std::vector<Matrix> brarotateMatrix, ketrotateMatrix;
LoadRotationMatrix (newSystem.get_sites(), ketrotateMatrix, baseState);
double braerror;
if (!mpigetrank()) {
braerror = makeRotateMatrix(bratracedMatrix, brarotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
}
#ifndef SERIAL
broadcast(world, ketrotateMatrix, 0);
broadcast(world, brarotateMatrix, 0);
#endif
if (dmrginp.outputlevel() > 0)
pout << "\t\t\t Total bra discarded weight "<<braerror<<endl<<endl;
sweepParams.set_lowest_error() = braerror;
SaveRotationMatrix (newbig.get_leftBlock()->get_sites(), brarotateMatrix, pb.wavenumber());
//FIXME
//It is neccessary for twodot algorithm to save baseState wavefuntion.
//I do not know why.
solution[0].SaveWavefunctionInfo (newbig.get_ketStateInfo(), newbig.get_leftBlock()->get_sites(), baseState);
outputState[0].SaveWavefunctionInfo (newbig.get_braStateInfo(), newbig.get_leftBlock()->get_sites(), pb.wavenumber());
//TODO
//Why do I need this?
//They should have been consistent.
// solution[0].SaveWavefunctionInfo (newbig.get_ketStateInfo(), newbig.get_leftBlock()->get_sites(), baseState);
// SaveRotationMatrix (newbig.get_leftBlock()->get_sites(), ketrotateMatrix, baseState);
if (dmrginp.outputlevel() > 0)
pout <<"\t\t\t Performing Renormalization "<<endl;
newSystem.transform_operators(brarotateMatrix, ketrotateMatrix);
if (dmrginp.outputlevel() > 0)
mcheck("after rotation and transformation of block");
if (dmrginp.outputlevel() > 0){
pout << *dmrginp.guessgenT<<" "<<*dmrginp.multiplierT<<" "<<*dmrginp.operrotT<< " "<<globaltimer.totalwalltime()<<" timer "<<endl;
pout << *dmrginp.makeopsT<<" makeops "<<endl;
pout << *dmrginp.datatransfer<<" datatransfer "<<endl;
pout <<"oneindexopmult twoindexopmult Hc couplingcoeff"<<endl;
pout << *dmrginp.oneelecT<<" "<<*dmrginp.twoelecT<<" "<<*dmrginp.hmultiply<<" "<<*dmrginp.couplingcoeff<<" hmult"<<endl;
pout << *dmrginp.buildsumblock<<" "<<*dmrginp.buildblockops<<" build block"<<endl;
pout << "addnoise S_0_opxop S_1_opxop S_2_opxop"<<endl;
pout << *dmrginp.addnoise<<" "<<*dmrginp.s0time<<" "<<*dmrginp.s1time<<" "<<*dmrginp.s2time<<endl;
}
}
void SweepOnepdm::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;
systemDot = SpinBlock(systemDotStart, systemDotEnd, system.get_integralIndex(), true);
SpinBlock environment, environmentDot, newEnvironment;
int environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;
const int nexact = forward ? sweepParams.get_forward_starting_size() : sweepParams.get_backward_starting_size();
newSystem.set_integralIndex() = system.get_integralIndex();
newSystem.default_op_components(dmrginp.direct(), system, systemDot, false, false, true);
newSystem.erase(CRE_CRE_DESCOMP);
newSystem.erase(CRE_CRE);
newSystem.erase(HAM);
newSystem.setstoragetype(DISTRIBUTED_STORAGE_FOR_ONEPDM);
newSystem.BuildSumBlock (NO_PARTICLE_SPIN_NUMBER_CONSTRAINT, system, systemDot);
if (dmrginp.outputlevel() > 0) {
pout << "\t\t\t NewSystem block " << endl << newSystem << endl;
newSystem.printOperatorSummary();
}
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(), false, false, 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
Matrix onepdm;
load_onepdm_binary(onepdm, state ,state);
Matrix pairmat;
if (dmrginp.hamiltonian() == BCS)
load_pairmat_binary(pairmat, state ,state);
if (sweepParams.get_block_iter() == 0) {
//this is inface a combination of 2_0_0, 1_1_0 and 0_2_0
p2out << "\t\t\t compute 2_0_0"<<endl;
compute_one_pdm_2_0_0(solution[0], solution[0], big, onepdm);
if (dmrginp.hamiltonian() == BCS)
compute_pair_2_0_0(solution[0], solution[0], big, pairmat);
p2out << "\t\t\t compute 1_1_0"<<endl;
compute_one_pdm_1_1_0(solution[0], solution[0], big, onepdm);
if (dmrginp.hamiltonian() == BCS)
compute_pair_1_1_0(solution[0], solution[0], big, pairmat);
}
p2out << "\t\t\t compute 0_2_0"<<endl;
compute_one_pdm_0_2_0(solution[0], solution[0], big, onepdm);
if (dmrginp.hamiltonian() == BCS)
compute_pair_0_2_0(solution[0], solution[0], big, pairmat);
p2out << "\t\t\t compute 1_1"<<endl;
compute_one_pdm_1_1(solution[0], solution[0], big, onepdm);
if (dmrginp.hamiltonian() == BCS)
compute_pair_1_1(solution[0], solution[0], big, pairmat);
if (sweepParams.get_block_iter() == sweepParams.get_n_iters() - 1) {
p2out << "\t\t\t compute 0_2"<<endl;
compute_one_pdm_0_2(solution[0], solution[0], big, onepdm);
if (dmrginp.hamiltonian() == BCS)
compute_pair_0_2(solution[0], solution[0], big, pairmat);
}
accumulate_onepdm(onepdm);
save_onepdm_binary(onepdm, state, state);
if (dmrginp.hamiltonian() == BCS) {
accumulate_onepdm(pairmat);
save_pairmat_binary(pairmat, state, state);
}
SaveRotationMatrix (newSystem.get_sites(), rotateMatrix, state);
solution[0].SaveWavefunctionInfo (big.get_stateInfo(), big.get_leftBlock()->get_sites(), state);
newSystem.transform_operators(rotateMatrix);
}
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");
}
void SweepGenblock::BlockAndDecimate (SweepParams &sweepParams, SpinBlock& system, SpinBlock& newSystem, const bool &useSlater, const bool& dot_with_sys, int state)
{
if (dmrginp.outputlevel() > 0)
mcheck("at the start of block and decimate");
// figure out if we are going forward or backwards
pout << "\t\t\t Performing Blocking"<<endl;
dmrginp.guessgenT -> start();
bool forward = (system.get_sites() [0] == 0);
SpinBlock systemDot;
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);
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, dot_with_sys, true);
pout << "\t\t\t System Block"<<newSystem;
if (dmrginp.outputlevel() > 0)
newSystem.printOperatorSummary();
std::vector<Matrix> rotateMatrix;
if (!dmrginp.get_fullrestart()) {
//this should be done when we actually have wavefunctions stored, otherwise not!!
SpinBlock environment, environmentDot, newEnvironment;
int environmentDotStart, environmentDotEnd, environmentStart, environmentEnd;
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;
InitBlocks::InitBigBlock(newSystem, newEnvironment, big);
DiagonalMatrix e;
std::vector<Wavefunction> solution(1);
GuessWave::guess_wavefunctions(solution[0], e, big, sweepParams.get_guesstype(), true, state, true, 0.0);
solution[0].SaveWavefunctionInfo (big.get_stateInfo(), big.get_leftBlock()->get_sites(), state);
DensityMatrix tracedMatrix;
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 = newSystem.makeRotateMatrix(tracedMatrix, rotateMatrix, sweepParams.get_keep_states(), sweepParams.get_keep_qstates());
}
else
LoadRotationMatrix (newSystem.get_sites(), rotateMatrix, state);
#ifndef SERIAL
mpi::communicator world;
broadcast(world, rotateMatrix, 0);
#endif
if (!dmrginp.get_fullrestart())
SaveRotationMatrix (newSystem.get_sites(), rotateMatrix, state);
pout <<"\t\t\t Performing Renormalization "<<endl<<endl;
newSystem.transform_operators(rotateMatrix);
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");
}
