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];
}
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 PeaksWorkspace::saveNexus(::NeXus::File * file) const
{
//Number of Peaks
const size_t np(peaks.size());
// Column vectors for peaks table
std::vector<int> detectorID(np);
std::vector<double> H(np);
std::vector<double> K(np);
std::vector<double> L(np);
std::vector<double> intensity(np);
std::vector<double> sigmaIntensity(np);
std::vector<double> binCount(np);
std::vector<double> initialEnergy(np);
std::vector<double> finalEnergy(np);
std::vector<double> waveLength(np);
std::vector<double> scattering(np);
std::vector<double> dSpacing(np);
std::vector<double> TOF(np);
std::vector<int> runNumber(np);
std::vector<double> goniometerMatrix(9 * np);
// Populate column vectors from Peak Workspace
for (size_t i = 0; i < np; i++)
{
Peak p = peaks[i];
detectorID[i] = p.getDetectorID();
H[i] = p.getH();
K[i] = p.getK();
L[i] = p.getL();
intensity[i] = p.getIntensity();
sigmaIntensity[i] = p.getSigmaIntensity();
binCount[i] = p.getBinCount();
initialEnergy[i] = p.getInitialEnergy();
finalEnergy[i] = p.getFinalEnergy();
waveLength[i] = p.getWavelength();
scattering[i] = p.getScattering();
dSpacing[i] = p.getDSpacing();
TOF[i] = p.getTOF();
runNumber[i] = p.getRunNumber();
{
Matrix<double> gm = p.getGoniometerMatrix();
goniometerMatrix[9 * i] = gm[0][0];
goniometerMatrix[9 * i + 1] = gm[1][0];
goniometerMatrix[9 * i + 2] = gm[2][0];
goniometerMatrix[9 * i + 3] = gm[0][1];
goniometerMatrix[9 * i + 4] = gm[1][1];
goniometerMatrix[9 * i + 5] = gm[2][1];
goniometerMatrix[9 * i + 6] = gm[0][2];
goniometerMatrix[9 * i + 7] = gm[1][2];
goniometerMatrix[9 * i + 8] = gm[1][2];
}
// etc.
}
// Start Peaks Workspace in Nexus File
std::string specifyInteger = "An integer";
std::string specifyDouble = "A double";
file->makeGroup("peaks_workspace", "NXentry", true); // For when peaksWorkspace can be loaded
// Detectors column
file->writeData("column_1", detectorID);
file->openData("column_1");
file->putAttr("name", "Dectector ID");
file->putAttr("interpret_as", specifyInteger);
file->putAttr("units", "Not known");
file->closeData();
// H column
file->writeData("column_2", H);
file->openData("column_2");
file->putAttr("name", "H");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// K column
file->writeData("column_3", K);
file->openData("column_3");
file->putAttr("name", "K");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// L column
file->writeData("column_4", L);
file->openData("column_4");
file->putAttr("name", "L");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// Intensity column
file->writeData("column_5", intensity);
file->openData("column_5");
file->putAttr("name", "Intensity");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// Sigma Intensity column
file->writeData("column_6", sigmaIntensity);
file->openData("column_6");
file->putAttr("name", "Sigma Intensity");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// Bin Count column
file->writeData("column_7", binCount);
file->openData("column_7");
file->putAttr("name", "Bin Count");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// Initial Energy column
file->writeData("column_8", initialEnergy);
file->openData("column_8");
file->putAttr("name", "Initial Energy");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// Final Energy column
file->writeData("column_9", finalEnergy);
file->openData("column_9");
file->putAttr("name", "Final Energy");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// Wave Length Column
file->writeData("column_10", waveLength);
file->openData("column_10");
file->putAttr("name", "Wave Length");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// Scattering Column
file->writeData("column_11", scattering);
file->openData("column_11");
file->putAttr("name", "Scattering");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// D Spacing Column
file->writeData("column_12", dSpacing);
file->openData("column_12");
file->putAttr("name", "D Spacing");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// TOF Column
file->writeData("column_13", TOF);
file->openData("column_13");
file->putAttr("name", "TOF");
file->putAttr("interpret_as", specifyDouble);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
//Run Number column
file->writeData("column_14", runNumber);
file->openData("column_14");
file->putAttr("name", "Run Number");
file->putAttr("interpret_as", specifyInteger);
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// Goniometer Matrix Column
std::vector<int> array_dims;
array_dims.push_back(static_cast<int>(peaks.size()));
array_dims.push_back(9);
file->writeData("column_15", goniometerMatrix, array_dims);
file->openData("column_15");
file->putAttr("name", "Goniometer Matrix");
file->putAttr("interpret_as", "A matrix of 3x3 doubles");
file->putAttr("units", "Not known"); // Units may need changing when known
file->closeData();
// QLab & QSample are calculated and do not need to be saved
file->closeGroup(); // end of peaks workpace
}
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];
}
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];
}