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]));
}
}
}
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<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) };
}
}
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 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 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];
}
