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];
}
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];
}
