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);
}
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");
}