template<> void Op_component<CreCreComp>::build_iterators(SpinBlock& b) { if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL) const double screen_tol = dmrginp.twoindex_screen_tol(); vector< pair<int, int> > screened_dd_ix = (dmrginp.hamiltonian() == BCS) ? screened_dd_indices(b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), v_cc, v_cccc, v_cccd, screen_tol) : screened_dd_indices(b.get_complementary_sites(), b.get_sites(), *b.get_twoInt(), screen_tol); m_op.set_pair_indices(screened_dd_ix, dmrginp.last_site()); std::vector<int> orbs(2); for (int i = 0; i < m_op.local_nnz(); ++i) { orbs = m_op.unmap_local_index(i); std::vector<boost::shared_ptr<CreCreComp> >& vec = m_op.get_local_element(i); SpinQuantum spin1 = getSpinQuantum(orbs[0]); SpinQuantum spin2 = getSpinQuantum(orbs[1]); std::vector<SpinQuantum> spinvec = spin1+spin2; vec.resize(spinvec.size()); for (int j=0; j<spinvec.size(); j++) { vec[j]=boost::shared_ptr<CreCreComp>(new CreCreComp); SparseMatrix& op = *vec[j]; op.set_orbs() = orbs; op.set_initialised() = true; op.set_fermion() = false; op.set_deltaQuantum(1, spinvec[j]); } } }
template<> void Op_component<CreCreDesComp>::build_iterators(SpinBlock& b) { if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL) const double screen_tol = dmrginp.oneindex_screen_tol(); vector< int > screened_cdd_ix = (dmrginp.hamiltonian() == BCS) ? screened_cddcomp_indices(b.get_complementary_sites(), b.get_sites(), v_1, *b.get_twoInt(), v_cc, v_cccc, v_cccd, screen_tol) : screened_cddcomp_indices(b.get_complementary_sites(), b.get_sites(), v_1, *b.get_twoInt(), screen_tol); m_op.set_indices(screened_cdd_ix, dmrginp.last_site()); std::vector<int> orbs(1); for (int i = 0; i < m_op.local_nnz(); ++i) { orbs[0] = m_op.get_local_indices()[i]; m_op.get_local_element(i).resize(1); m_op.get_local_element(i)[0]=boost::shared_ptr<CreCreDesComp>(new CreCreDesComp); SparseMatrix& op = *m_op.get_local_element(i)[0]; op.set_orbs() = orbs; op.set_initialised() = true; op.set_fermion() = true; //op.set_deltaQuantum() = SpinQuantum(1, SpinOf(orbs[0]), SymmetryOfSpatialOrb(orbs[0]) ); if (dmrginp.hamiltonian() == BCS) { op.resize_deltaQuantum(4); SpinQuantum qorb = getSpinQuantum(orbs[0]); op.set_deltaQuantum(0) = qorb; op.set_deltaQuantum(1) = SpinQuantum(3, qorb.get_s(), qorb.get_symm()); op.set_deltaQuantum(2) = SpinQuantum(-1, qorb.get_s(), qorb.get_symm()); op.set_deltaQuantum(3) = SpinQuantum(-3, qorb.get_s(), qorb.get_symm()); } else { op.set_deltaQuantum(1, getSpinQuantum(orbs[0])); } } }
void build_3index_ops( const opTypes& optype, SpinBlock& big, const opTypes& lhsType1, const opTypes& lhsType2, const opTypes& rhsType1, const opTypes& rhsType2, const std::vector<Matrix>& rotateMatrix, const StateInfo *stateinfo ) { // 3-index output file //pout << "build_3index_op, ofs =" << big.get_op_array(optype).get_filename() << endl; std::ofstream ofs; if ( ! dmrginp.do_npdm_in_core() ) ofs.open( big.get_op_array(optype).get_filename().c_str(), std::ios::binary ); SpinBlock* sysBlock = big.get_leftBlock(); SpinBlock* dotBlock = big.get_rightBlock(); // All 3 orbitals on sys or dot block do_3index_tensor_trace( optype, big, sysBlock, ofs, rotateMatrix, stateinfo ); do_3index_tensor_trace( optype, big, dotBlock, ofs, rotateMatrix, stateinfo ); bool forwards = ! ( sysBlock->get_sites().at(0) > dotBlock->get_sites().at(0) ); // 2,1 partitioning if ( forwards ) { do_3index_1_2_tensor_products( forwards, optype, lhsType1, rhsType2, big, dotBlock, sysBlock, ofs, rotateMatrix, stateinfo ); do_3index_2_1_tensor_products( forwards, optype, lhsType2, rhsType1, big, dotBlock, sysBlock, ofs, rotateMatrix, stateinfo ); } else { do_3index_1_2_tensor_products( forwards, optype, lhsType1, rhsType2, big, sysBlock, dotBlock, ofs, rotateMatrix, stateinfo ); do_3index_2_1_tensor_products( forwards, optype, lhsType2, rhsType1, big, sysBlock, dotBlock, ofs, rotateMatrix, stateinfo ); } if ( ofs.is_open() ) ofs.close(); }
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]; }
template<> void Op_component<Des>::build_iterators(SpinBlock& b) { if (b.get_sites().size () == 0) return; // blank construction (used in unset_initialised() Block copy construction, for use with STL) const double screen_tol = dmrginp.oneindex_screen_tol(); std::vector<int> screened_d_ix = screened_d_indices(b.get_sites(), b.get_complementary_sites(), v_1, *b.get_twoInt(), screen_tol); m_op.set_indices(screened_d_ix, dmrginp.last_site()); std::vector<int> orbs(1); for (int i = 0; i < m_op.local_nnz(); ++i) { orbs[0] = m_op.get_local_indices()[i]; m_op.get_local_element(i).resize(1); m_op.get_local_element(i)[0]=boost::shared_ptr<Des>(new Des); SparseMatrix& op = *m_op.get_local_element(i)[0]; op.set_orbs() = orbs; op.set_initialised() = true; op.set_fermion() = true; op.set_deltaQuantum(1, -getSpinQuantum(orbs[0]));//SpinQuantum(1, 1, SymmetryOfSpatialOrb(orbs[0])); op.set_quantum_ladder()["(D)"] = { op.get_deltaQuantum(0) }; } }
//------------------------------------------------------------------------------------------------------------------------------------------------------------- // (Cre,Cre,Cre,Cre) //------------------------------------------------------------------------------------------------------------------------------------------------------------- void SpinAdapted::CreCreCreCre::build(const SpinBlock& b) { dmrginp.makeopsT -> start(); built = true; allocate(b.get_braStateInfo(), b.get_ketStateInfo()); const int i = get_orbs()[0]; const int j = get_orbs()[1]; const int k = get_orbs()[2]; const int l = get_orbs()[3]; SpinBlock* leftBlock = b.get_leftBlock(); SpinBlock* rightBlock = b.get_rightBlock(); if (leftBlock->get_op_array(CRE_CRE_CRE_CRE).has(i,j,k,l)) { const boost::shared_ptr<SparseMatrix>& op = leftBlock->get_op_rep(CRE_CRE_CRE_CRE, quantum_ladder, i,j,k,l); if (rightBlock->get_sites().size() == 0) SpinAdapted::operatorfunctions::TensorTrace(leftBlock, *op, &b, &(b.get_stateInfo()), *this); dmrginp.makeopsT -> stop(); return; } assert(false && "Only build CRECRECRECRE in the starting block when spin-embeding is used"); }
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 SpinAdapted::InitBlocks::InitNewOverlapEnvironmentBlock(SpinBlock &environment, SpinBlock& environmentDot, SpinBlock &newEnvironment, const SpinBlock &system, SpinBlock &systemDot, int leftState, int rightState, const int &sys_add, const int &env_add, const bool &forward, int integralIndex, const bool &onedot, const bool& dot_with_sys, int constraint) { // now initialise environment Dot int systemDotStart, systemDotEnd, environmentDotStart, environmentDotEnd, environmentStart, environmentEnd; int systemDotSize = sys_add - 1; int environmentDotSize = 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; environmentStart = environmentDotEnd + 1; environmentEnd = dmrginp.spinAdapted() ? dmrginp.last_site() - 1 : dmrginp.last_site()/2 - 1; } else { systemDotStart = dmrginp.spinAdapted() ? system.get_sites()[0] - 1 : (system.get_sites()[0])/2 - 1 ; systemDotEnd = systemDotStart - systemDotSize; environmentDotStart = systemDotEnd - 1; environmentDotEnd = environmentDotStart - environmentDotSize; environmentStart = environmentDotEnd - 1; environmentEnd = 0; } std::vector<int> environmentSites; environmentSites.resize(abs(environmentEnd - environmentStart) + 1); for (int i = 0; i < abs(environmentEnd - environmentStart) + 1; ++i) *(environmentSites.begin () + i) = min(environmentStart,environmentEnd) + i; p2out << "\t\t\t Restoring block of size " << environmentSites.size () << " from previous iteration" << endl; if(dot_with_sys && onedot) { newEnvironment.set_integralIndex() = integralIndex; SpinBlock::restore (!forward, environmentSites, newEnvironment, leftState, rightState); } else { environment.set_integralIndex() = integralIndex; SpinBlock::restore (!forward, environmentSites, environment, leftState, rightState); } if (dmrginp.outputlevel() > 0) mcheck(""); // now initialise newEnvironment if (!dot_with_sys || !onedot) { newEnvironment.set_integralIndex() = integralIndex; newEnvironment.initialise_op_array(OVERLAP, false); //newEnvironment.set_op_array(OVERLAP) = boost::shared_ptr<Op_component<Overlap> >(new Op_component<Overlap>(false)); newEnvironment.setstoragetype(DISTRIBUTED_STORAGE); newEnvironment.BuildSumBlock (constraint, environment, environmentDot); p2out << "\t\t\t Environment block " << endl << environment << endl; environment.printOperatorSummary(); p2out << "\t\t\t NewEnvironment block " << endl << newEnvironment << endl; newEnvironment.printOperatorSummary(); } else { p2out << "\t\t\t Environment block " << endl << newEnvironment << endl; newEnvironment.printOperatorSummary(); } }
void SpinAdapted::InitBlocks::InitNewEnvironmentBlock(SpinBlock &environment, SpinBlock& environmentDot, SpinBlock &newEnvironment, const SpinBlock &system, SpinBlock &systemDot, int leftState, int rightState, const int &sys_add, const int &env_add, const bool &forward, const bool &direct, const bool &onedot, const bool &nexact, const bool &useSlater, int integralIndex, bool haveNormops, bool haveCompops, const bool& dot_with_sys, int constraint, const std::vector<SpinQuantum>& braquanta, const std::vector<SpinQuantum>& ketquanta) { // now initialise environment Dot int systemDotStart, systemDotEnd, environmentDotStart, environmentDotEnd, environmentStart, environmentEnd; int systemDotSize = sys_add - 1; int environmentDotSize = 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; environmentStart = environmentDotEnd + 1; environmentEnd = dmrginp.spinAdapted() ? dmrginp.last_site() - 1 : dmrginp.last_site()/2 - 1; } else { systemDotStart = dmrginp.spinAdapted() ? system.get_sites()[0] - 1 : (system.get_sites()[0])/2 - 1 ; systemDotEnd = systemDotStart - systemDotSize; environmentDotStart = systemDotEnd - 1; environmentDotEnd = environmentDotStart - environmentDotSize; environmentStart = environmentDotEnd - 1; environmentEnd = 0; } std::vector<int> environmentSites; environmentSites.resize(abs(environmentEnd - environmentStart) + 1); for (int i = 0; i < abs(environmentEnd - environmentStart) + 1; ++i) *(environmentSites.begin () + i) = min(environmentStart,environmentEnd) + i; // now initialise environment if (useSlater) { // for FCI StateInfo system_stateinfo = system.get_stateInfo(); StateInfo sysdot_stateinfo = systemDot.get_stateInfo(); StateInfo tmp; TensorProduct (system_stateinfo, sysdot_stateinfo, tmp, NO_PARTICLE_SPIN_NUMBER_CONSTRAINT); // tmp has the system+dot quantum numbers tmp.CollectQuanta (); // exact environment if (dmrginp.do_fci() || environmentSites.size() == nexact) { if ((!dot_with_sys && onedot) || !onedot) { // environment has dot environment.set_integralIndex() = integralIndex; environment.default_op_components(!forward, leftState==rightState); environment.setstoragetype(DISTRIBUTED_STORAGE); environment.BuildTensorProductBlock(environmentSites); // exact block SpinBlock::store (true, environmentSites, environment, leftState, rightState); } else { // environment has no dot, so newEnv = Env newEnvironment.set_integralIndex() = integralIndex; newEnvironment.default_op_components(!forward, leftState==rightState); newEnvironment.setstoragetype(DISTRIBUTED_STORAGE); newEnvironment.BuildTensorProductBlock(environmentSites); SpinBlock::store (true, environmentSites, newEnvironment, leftState, rightState); } } else if (dmrginp.warmup() == LOCAL2 || dmrginp.warmup() == LOCAL3 || dmrginp.warmup() == LOCAL4) { int nactiveSites, ncoreSites; if (dmrginp.warmup() == LOCAL2) { nactiveSites = 1; } else if (dmrginp.warmup() == LOCAL3) { nactiveSites = 2; } else if (dmrginp.warmup() == LOCAL4) { nactiveSites = 3; } if (dot_with_sys && onedot) { nactiveSites += 1; } if (nactiveSites > environmentSites.size()) { nactiveSites = environmentSites.size(); } ncoreSites = environmentSites.size() - nactiveSites; // figure out what sites are in the active and core sites int environmentActiveEnd = forward ? environmentStart + nactiveSites - 1 : environmentStart - nactiveSites + 1; int environmentCoreStart = forward ? environmentActiveEnd + 1 : environmentActiveEnd - 1; std::vector<int> activeSites(nactiveSites), coreSites(ncoreSites); for (int i = 0; i < nactiveSites; ++i) { activeSites[i] = min(environmentStart,environmentActiveEnd) + i; } for (int i = 0; i < ncoreSites; ++i) { coreSites[i] = min(environmentCoreStart,environmentEnd) + i; } SpinBlock environmentActive, environmentCore; environmentActive.nonactive_orb() = system.nonactive_orb(); environmentCore.nonactive_orb() = system.nonactive_orb(); if (coreSites.size() > 0) { environmentActive.set_integralIndex() = integralIndex; environmentCore.set_integralIndex() = integralIndex; environmentActive.default_op_components(!forward, leftState==rightState); environmentActive.setstoragetype(DISTRIBUTED_STORAGE); environmentCore.default_op_components(!forward, leftState==rightState); environmentCore.setstoragetype(DISTRIBUTED_STORAGE); environmentActive.BuildTensorProductBlock(activeSites); environmentCore.BuildSingleSlaterBlock(coreSites); dmrginp.datatransfer -> start(); environmentCore.addAdditionalCompOps(); environmentActive.addAdditionalCompOps(); dmrginp.datatransfer -> stop(); if ((!dot_with_sys && onedot) || !onedot) { environment.set_integralIndex() = integralIndex; environment.default_op_components(!forward, leftState == rightState); environment.setstoragetype(DISTRIBUTED_STORAGE); environment.BuildSumBlock(constraint, environmentCore, environmentActive,braquanta,ketquanta); } else { newEnvironment.set_integralIndex() = integralIndex; newEnvironment.default_op_components(direct, environmentCore, environmentActive, haveNormops, haveCompops, leftState == rightState); newEnvironment.setstoragetype(DISTRIBUTED_STORAGE); newEnvironment.BuildSumBlock(constraint, environmentCore, environmentActive,braquanta,ketquanta); if (dmrginp.outputlevel() > 0) { pout << "\t\t\t NewEnvironment block " << endl << newEnvironment << endl; newEnvironment.printOperatorSummary(); } } } else { // no core if ((!dot_with_sys && onedot) || !onedot) { environment.set_integralIndex() = integralIndex; environment.default_op_components(!forward, leftState==rightState); environment.setstoragetype(DISTRIBUTED_STORAGE); environment.BuildTensorProductBlock(environmentSites); // exact block } else { newEnvironment.set_integralIndex() = integralIndex; newEnvironment.default_op_components(!forward, leftState==rightState); newEnvironment.setstoragetype(DISTRIBUTED_STORAGE); newEnvironment.BuildTensorProductBlock(environmentSites); } } } else { //used for warmup guess environemnt std::vector<SpinQuantum> quantumNumbers; std::vector<int> distribution; std::map<SpinQuantum, int> quantaDist; std::map<SpinQuantum, int>::iterator quantaIterator; bool environmentComplementary = !forward; StateInfo tmp2; // tmp is the quantum numbers of newSystem (sys + sysdot) if (onedot) tmp.quanta_distribution (quantumNumbers, distribution, true); else { StateInfo environmentdot_stateinfo = environmentDot.get_stateInfo(); TensorProduct (tmp, environmentdot_stateinfo, tmp2, constraint); tmp2.CollectQuanta (); tmp2.quanta_distribution (quantumNumbers, distribution, true); } for (int i = 0; i < distribution.size (); ++i) { quantaIterator = quantaDist.find(quantumNumbers[i]); if (quantaIterator != quantaDist.end()) distribution[i] += quantaIterator->second; distribution [i] /= 4; distribution [i] += 1; if (distribution [i] > dmrginp.nquanta()) distribution [i] = dmrginp.nquanta(); if(quantaIterator != quantaDist.end()) { quantaIterator->second = distribution[i]; } else { quantaDist[quantumNumbers[i]] = distribution[i]; } } if (dmrginp.outputlevel() > 0) pout << "\t\t\t Quantum numbers and states used for warm up :: " << endl << "\t\t\t "; quantumNumbers.clear(); quantumNumbers.reserve(distribution.size()); distribution.clear();distribution.reserve(quantumNumbers.size()); std::map<SpinQuantum, int>::iterator qit = quantaDist.begin(); for (; qit != quantaDist.end(); qit++) { quantumNumbers.push_back( qit->first); distribution.push_back(qit->second); if (dmrginp.outputlevel() > 0) { pout << quantumNumbers.back() << " = " << distribution.back() << ", "; if (! (quantumNumbers.size() - 6) % 6) pout << endl << "\t\t\t "; } } pout << endl; if(dot_with_sys && onedot) { newEnvironment.set_integralIndex() = integralIndex; newEnvironment.BuildSlaterBlock (environmentSites, quantumNumbers, distribution, false, false); } else { environment.set_integralIndex() = integralIndex; environment.BuildSlaterBlock (environmentSites, quantumNumbers, distribution, false, haveNormops); } } } else { if (dmrginp.outputlevel() > 0) pout << "\t\t\t Restoring block of size " << environmentSites.size () << " from previous iteration" << endl; if(dot_with_sys && onedot) { newEnvironment.set_integralIndex() = integralIndex; SpinBlock::restore (!forward, environmentSites, newEnvironment, leftState, rightState); } else { environment.set_integralIndex() = integralIndex; SpinBlock::restore (!forward, environmentSites, environment, leftState, rightState); } if (dmrginp.outputlevel() > 0) mcheck(""); } // now initialise newEnvironment if (!dot_with_sys || !onedot) { dmrginp.datatransfer -> start(); environment.addAdditionalCompOps(); dmrginp.datatransfer -> stop(); newEnvironment.set_integralIndex() = integralIndex; newEnvironment.default_op_components(direct, environment, environmentDot, haveNormops, haveCompops, leftState==rightState); newEnvironment.setstoragetype(DISTRIBUTED_STORAGE); newEnvironment.BuildSumBlock (constraint, environment, environmentDot,braquanta,ketquanta); if (dmrginp.outputlevel() > -1) { pout << "\t\t\t Environment block " << endl << environment << endl; environment.printOperatorSummary(); pout << "\t\t\t NewEnvironment block " << endl << newEnvironment << endl; newEnvironment.printOperatorSummary(); } } else if (dmrginp.outputlevel() > 0) { pout << "\t\t\t Environment block " << endl << newEnvironment << endl; newEnvironment.printOperatorSummary(); } }
void SweepGenblock::do_one(SweepParams &sweepParams, const bool &forward, int stateA, int stateB) { Timer sweeptimer; int integralIndex = 0; SpinBlock system; 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(), 0, false, false, integralIndex); sweepParams.set_block_iter() = 0; p2out << "\t\t\t Starting block is :: " << endl << system << endl; bool dot_with_sys = true; 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 (dmrginp.no_transform()) sweepParams.set_guesstype() = BASIC; else if ( sweepParams.get_block_iter() != 0) sweepParams.set_guesstype() = TRANSFORM; else if ( sweepParams.get_block_iter() == 0 ) sweepParams.set_guesstype() = TRANSPOSE; else sweepParams.set_guesstype() = BASIC; p1out << "\t\t\t Blocking and Decimating " << endl; SpinBlock newSystem; BlockAndDecimate (sweepParams, system, newSystem, false, dot_with_sys, stateA, stateB); system = newSystem; SpinBlock::store(forward, system.get_sites(), system, stateA, stateB); //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; ++sweepParams.set_block_iter(); } 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; }
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 ++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]; }
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. }
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; SpinBlock::store (forward, system.get_sites(), system, pb.wavenumber(), baseState); syssites = system.get_sites(); if (dmrginp.outputlevel() > 0) pout << "\t\t\t saving state " << syssites.size() << endl; ++sweepParams.set_block_iter(); #ifndef SERIAL mpi::communicator world; world.barrier(); #endif sweepParams.savestate(forward, syssites.size()); if (dmrginp.outputlevel() > 0) mcheck("at the end of sweep iteration"); } //FIXME //It does not seem necessary. //when we are doing twodot, we still need to do the last sweep to make sure that the //correctionVector and base wavefunction are propogated correctly across sweeps // //especially when we switch from twodot to onedot algorithm // if (!sweepParams.get_onedot() && !warmUp) { // 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; // } // sweepParams.set_onedot() = true; // sweepParams.set_env_add() = 0; // bool dot_with_sys = true; // WavefunctionCanonicalize(sweepParams, system, warmUp, dot_with_sys, targetState, baseState); // sweepParams.set_onedot() = false; // sweepParams.set_env_add() = 1; // } // pout << "\t\t\t Largest Error for Sweep with " << sweepParams.get_keep_states() << " states is " << finalError << endl; pout << "\t\t\t Largest overlap for Sweep with " << sweepParams.get_keep_states() << " states is " << finalEnergy[0] << endl; sweepParams.set_largest_dw() = finalError; pout << "\t\t\t ============================================================================ " << endl; // update the static number of iterations ++sweepParams.set_sweep_iter(); return finalError; }
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); }
double SweepOnepdm::do_one(SweepParams &sweepParams, const bool &warmUp, const bool &forward, const bool &restart, const int &restartSize, int state) { 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.; int pdmsize = dmrginp.spinAdapted() ? 2*dmrginp.last_site() : dmrginp.last_site(); Matrix onepdm(pdmsize, pdmsize);onepdm=0.0; Matrix pairmat; if (dmrginp.hamiltonian() == BCS) { pairmat.ReSize(pdmsize, pdmsize); pairmat = 0.0; save_pairmat_binary(pairmat, state, state); } save_onepdm_binary(onepdm, state ,state); 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); sweepParams.set_block_iter() = 0; pout << "\t\t\t Starting block is :: " << endl << system << endl; 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; sweepParams.set_guesstype() = TRANSPOSE; 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 (sweepParams.get_block_iter() == 0) sweepParams.set_guesstype() = TRANSPOSE; else sweepParams.set_guesstype() = TRANSFORM; p1out << "\t\t\t Blocking and Decimating " << endl; SpinBlock newSystem; BlockAndDecimate (sweepParams, system, newSystem, warmUp, dot_with_sys, state); pout.precision(12); 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()); } pout << "\t\t\t The lowest sweep energy : "<< sweepParams.get_lowest_energy()[0] << endl; pout << "\t\t\t ============================================================================ " << endl; load_onepdm_binary(onepdm, state ,state); accumulate_onepdm(onepdm); save_onepdm_spatial_text(onepdm, state, state); save_onepdm_text(onepdm, state, state); save_onepdm_spatial_binary(onepdm, state, state); if (dmrginp.hamiltonian() == BCS) { load_pairmat_binary(pairmat, state, state); accumulate_onepdm(pairmat); // FIXME write out text version // only <D{ia}D{jb}> is in the matrix save_pairmat_text(pairmat , state, state); } 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 sweepParams.get_lowest_energy()[0]; }
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"); }
//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 ; }
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]; }
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 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"); }