WalkerLogCollector Class Reference

Crowd-level resource for walker log collection. More...

Collaboration diagram for WalkerLogCollector:

Public Member Functions
	WalkerLogCollector ()
	WalkerLogCollector (const WalkerLogState &state_)
void	startBlock ()
	resize buffers to zero rows at beginning of each MC block More...
void	collect (const MCPWalker &walker, const ParticleSet &pset, const TrialWaveFunction &wfn, const QMCHamiltonian &ham, int step=-1)
	collect all data for one walker into the data buffers More...
void	checkBuffers ()
	Check that all buffers have the same number of rows. More...

Public Attributes
std::vector< size_t >	steps
	MC step information for each walker throughout the MC block. More...
std::vector< WLog::Real >	energies
	LocalEnergy information for each walker throughout the MC block. More...
WalkerLogBuffer< WLog::Int >	walker_property_int_buffer
	buffer containing integer walker properties More...
WalkerLogBuffer< WLog::Real >	walker_property_real_buffer
	buffer containing real-valued walker properties More...
WalkerLogBuffer< WLog::Real >	walker_particle_real_buffer
	buffer containing per-particle walker data More...
std::unordered_set< std::string >	properties_include
	ParticleSet::PropertyList quantities to include. More...
std::vector< size_t >	property_indices
	indices in ParticleSet::PropertyList for included quantities More...
int	energy_index
	location of LocalEnergy in ParticleSet::PropertyList More...
WalkerLogState	state
	state data set by WalkerLogManager More...

Private Member Functions
void	init ()
	shared variable setting in constructors More...
void	resetBuffers ()
	resize buffers to zero rows More...

Private Attributes
Array< WLog::Real, 2 >	Rtmp
	tmp storage for walker positions More...
Array< WLog::Real, 1 >	Stmp
	tmp storage for walker spins More...
Array< WLog::PsiVal, 2 >	Gtmp
	tmp storage for walker wavefunction gradients More...
Array< WLog::PsiVal, 1 >	Ltmp
	tmp storage for walker wavefunciton laplacians More...

Detailed Description

Crowd-level resource for walker log collection.

Contains data buffers for walker properties and walker particle data. Data buffers are resized to zero at the start of an MC block. Data for all walkers is collected into the buffers each MC step in an MC block. This class is not responsible for I/O.

Definition at line 49 of file WalkerLogCollector.h.

Constructor & Destructor Documentation

WalkerLogCollector() [1/2]

WalkerLogCollector

(

)

Definition at line 27 of file WalkerLogCollector.cpp.

References WalkerLogCollector::init().

{
  init();
}

WalkerLogCollector() [2/2]

WalkerLogCollector

(

const WalkerLogState &

state_

)

Definition at line 33 of file WalkerLogCollector.cpp.

References WalkerLogCollector::init(), and WalkerLogCollector::state.

{
  init();
  state = state_;
}

Member Function Documentation

checkBuffers()

void checkBuffers

(

)

Check that all buffers have the same number of rows.

This ensures that the full data for a given walker can be reconstructed due to enforced data alignment in the buffers.

Definition at line 187 of file WalkerLogCollector.cpp.

References qmcplusplus::app_log(), WalkerLogCollector::energies, WalkerLogBuffer< T >::nrows(), WalkerLogCollector::state, WalkerLogCollector::steps, WalkerLogState::verbose, WalkerLogCollector::walker_particle_real_buffer, WalkerLogCollector::walker_property_int_buffer, and WalkerLogCollector::walker_property_real_buffer.

{
  if (state.verbose)
    app_log() << "WalkerLogCollector::checkBuffers" << std::endl;
  size_t nrows       = walker_property_int_buffer.nrows();
  auto prop_real_bad = walker_property_real_buffer.nrows() != nrows;
  auto part_real_bad = walker_particle_real_buffer.nrows() != nrows;
  auto steps_bad     = steps.size() != nrows;
  auto energies_bad  = energies.size() != nrows;
  auto any_bad       = prop_real_bad || part_real_bad || steps_bad || energies_bad;

  if (prop_real_bad)
    app_log() << "WalkerLogCollector::checkBuffers  walker_property_real_buffer row count does not match\n";
  if (part_real_bad)
    app_log() << "WalkerLogCollector::checkBuffers  walker_particle_real_buffer row count does not match\n";
  if (steps_bad)
    app_log() << "WalkerLogCollector::checkBuffers  steps entry count does not match\n";
  if (energies_bad)
    app_log() << "WalkerLogCollector::checkBuffers  energies entry count does not match\n";
  if (any_bad)
    throw std::runtime_error("WalkerLogCollector::checkBuffers  buffer lengths do not match");
}

collect()

void collect	(	const MCPWalker &	walker,
		const ParticleSet &	pset,
		const TrialWaveFunction &	wfn,
		const QMCHamiltonian &	ham,
		int	step = -1
	)

collect all data for one walker into the data buffers

Definition at line 65 of file WalkerLogCollector.cpp.

References qmcplusplus::abs(), qmcplusplus::Units::pressure::bar, WalkerLogCollector::energies, WalkerLogCollector::energy_index, TrialWaveFunction::getLogPsi(), TrialWaveFunction::getPhase(), WalkerLogCollector::Gtmp, qmcplusplus::if(), qmcplusplus::imag(), WalkerLogState::logs_active, WalkerLogCollector::Ltmp, omptarget::min(), qmcplusplus::n, WalkerLogCollector::properties_include, WalkerLogCollector::property_indices, qmcplusplus::pset, Array< T, D, ALLOC >::resize(), WalkerLogCollector::Rtmp, WalkerLogCollector::state, WalkerLogState::step_period, WalkerLogCollector::steps, WalkerLogCollector::Stmp, Array< T, D, ALLOC >::storage(), qmcplusplus::walker, WalkerLogCollector::walker_particle_real_buffer, WalkerLogCollector::walker_property_int_buffer, and WalkerLogCollector::walker_property_real_buffer.

Referenced by DMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), Crowd::collectStepWalkerLog(), and qmcplusplus::TEST_CASE().

{
  if (!state.logs_active)
    return; // no-op for driver if logs are inactive

  // only collect walker data at steps matching the period (default 1)
  int current_step = (step == -1) ? pset.current_step : step;
  if (current_step % state.step_period != 0)
    return;

  auto& bsi = walker_property_int_buffer;
  auto& bsr = walker_property_real_buffer;
  auto& bar = walker_particle_real_buffer;

  // collect per-particle walker quantities
  size_t nparticles = walker.R.size();
  size_t ndim       = walker.R[0].size();
  //   per-particle positions (walker.R)
  Rtmp.resize(nparticles, ndim);
  for (size_t p = 0; p < nparticles; ++p)
    for (size_t d = 0; d < ndim; ++d)
      Rtmp(p, d) = (WLog::Real)walker.R[p][d];
  bar.collect("R", Rtmp);
  //   per-particle "spin" (walker.spins)
  if (pset.isSpinor())
  {
    Stmp.resize(nparticles);
    for (size_t p = 0; p < nparticles; ++p)
      Stmp(p) = (WLog::Real)walker.spins[p];
    bar.collect("S", Stmp);
  }
  //   per-particle gradient(log(psi)) (pset.G)
  Gtmp.resize(nparticles, ndim);
  for (size_t p = 0; p < nparticles; ++p)
    for (size_t d = 0; d < ndim; ++d)
      Gtmp(p, d) = (WLog::PsiVal)pset.G[p][d];
  bar.collect("G", Gtmp);
  //   per-particle laplacian(log(psi)) (pset.L)
  Ltmp.resize(nparticles);
  for (size_t p = 0; p < nparticles; ++p)
    Ltmp(p) = (WLog::PsiVal)pset.L[p];
  bar.collect("L", Ltmp);
  bar.resetCollect();

  // collect integer walker properties
  bsi.collect("step", (WLog::Int)current_step);
  bsi.collect("id", (WLog::Int)walker.getWalkerID());
  bsi.collect("parent_id", (WLog::Int)walker.getParentID());
  bsi.collect("age", (WLog::Int)walker.Age);
  bsi.resetCollect();

  // collect real walker properties
  bsr.collect("weight", (WLog::Real)walker.Weight);
  bsr.collect("multiplicity", (WLog::Real)walker.Multiplicity);
  bsr.collect("logpsi", (WLog::Real)wfn.getLogPsi());
  bsr.collect("phase", (WLog::Real)wfn.getPhase());
  //    from PropertyList
  if (bsr.first_collect)
  {
    for (size_t n = 0; n < pset.PropertyList.size(); ++n)
    {
      auto& name  = pset.PropertyList.Names[n];
      auto& value = walker.Properties(0, n);
      if (properties_include.find(name) != properties_include.end())
      {
        bsr.collect(name, (WLog::Real)value);
        property_indices.push_back(n);
      }
      if (name == "LocalEnergy")
        energy_index = n;
    }
    if (energy_index < 0)
      throw std::runtime_error("LogCollector::collect  energy_index must not be negative");
  }
  else
    for (auto n : property_indices)
    {
      auto& name  = pset.PropertyList.Names[n];
      auto& value = walker.Properties(0, n);
      bsr.collect(name, (WLog::Real)value);
    }
  //    nodal proximity measures
  auto& gv      = Gtmp.storage();
  WLog::Real dr = std::numeric_limits<WLog::Real>::max();
  for (size_t n = 0; n < gv.size(); ++n)
    dr = std::min(dr, std::abs(1. / std::real(gv[n])));
  auto dr_node_min    = dr;
  WLog::Real dlogpsi2 = 0.;
  for (size_t n = 0; n < gv.size(); ++n)
    dlogpsi2 += std::real(gv[n]) * std::real(gv[n]);
  WLog::Real dphase2 = 0.;
  for (size_t n = 0; n < gv.size(); ++n)
    dphase2 += std::imag(gv[n]) * std::imag(gv[n]);
  bsr.collect("dr_node_min", dr_node_min);
  bsr.collect("dlogpsi2", dlogpsi2); // dr_node = 1/sqrt(dlogpsi2)
  bsr.collect("dphase2", dphase2);   // dr_node = 1/sqrt(dphase2)
  bsr.resetCollect();

  // save the energy of this walker
  steps.push_back((size_t)current_step);
  energies.push_back((WLog::Real)walker.Properties(0, energy_index));
}

init()

void init ( )

private

shared variable setting in constructors

Definition at line 40 of file WalkerLogCollector.cpp.

References WalkerLogCollector::energies, WalkerLogCollector::energy_index, WalkerLogBuffer< T >::label, WalkerLogCollector::properties_include, WalkerLogCollector::steps, WalkerLogCollector::walker_particle_real_buffer, WalkerLogCollector::walker_property_int_buffer, and WalkerLogCollector::walker_property_real_buffer.

Referenced by WalkerLogCollector::WalkerLogCollector().

{
  properties_include = {"R2Accepted", "R2Proposed", "LocalEnergy", "LocalPotential", "Kinetic",
                         "ElecElec",   "ElecIon",    "LocalECP",    "NonLocalECP"};
  energy_index = -1;
  // empty walker steps and energy vectors for the MC block
  steps.resize(0);
  energies.resize(0);
  // label the buffers for HDF file write
  walker_property_int_buffer.label  = "walker_property_int";
  walker_property_real_buffer.label = "walker_property_real";
  walker_particle_real_buffer.label = "walker_particle_real";
}

resetBuffers()

void resetBuffers ( )

private

resize buffers to zero rows

Definition at line 173 of file WalkerLogCollector.cpp.

References qmcplusplus::app_log(), WalkerLogCollector::energies, WalkerLogBuffer< T >::resetBuffer(), WalkerLogCollector::state, WalkerLogCollector::steps, WalkerLogState::verbose, WalkerLogCollector::walker_particle_real_buffer, WalkerLogCollector::walker_property_int_buffer, and WalkerLogCollector::walker_property_real_buffer.

Referenced by WalkerLogCollector::startBlock().

{
  if (state.verbose)
    app_log() << "WalkerLogCollector::reset_buffers" << std::endl;
  // resize all buffers to zero rows
  walker_property_int_buffer.resetBuffer();
  walker_property_real_buffer.resetBuffer();
  walker_particle_real_buffer.resetBuffer();
  // similar for step/energy vectors
  steps.resize(0);
  energies.resize(0);
}

startBlock()

void startBlock

(

)

resize buffers to zero rows at beginning of each MC block

Definition at line 55 of file WalkerLogCollector.cpp.

References qmcplusplus::app_log(), WalkerLogState::logs_active, WalkerLogCollector::resetBuffers(), WalkerLogCollector::state, and WalkerLogState::verbose.

Referenced by Crowd::startBlock(), and QMCUpdateBase::startBlock().

{
  if (!state.logs_active)
    return; // no-op for driver if logs are inactive
  if (state.verbose)
    app_log() << "WalkerLogCollector::startBlock " << std::endl;
  resetBuffers(); // resize buffers to zero rows
}

Member Data Documentation

energies

std::vector<WLog::Real> energies

LocalEnergy information for each walker throughout the MC block.

Definition at line 55 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::checkBuffers(), WalkerLogCollector::collect(), WalkerLogCollector::init(), and WalkerLogCollector::resetBuffers().

energy_index

int energy_index

location of LocalEnergy in ParticleSet::PropertyList

Definition at line 68 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::collect(), and WalkerLogCollector::init().

Gtmp

Array<WLog::PsiVal, 2> Gtmp

private

tmp storage for walker wavefunction gradients

Definition at line 80 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::collect().

Ltmp

Array<WLog::PsiVal, 1> Ltmp

private

tmp storage for walker wavefunciton laplacians

Definition at line 82 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::collect().

properties_include

std::unordered_set<std::string> properties_include

ParticleSet::PropertyList quantities to include.

Definition at line 64 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::collect(), and WalkerLogCollector::init().

property_indices

std::vector<size_t> property_indices

indices in ParticleSet::PropertyList for included quantities

Definition at line 66 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::collect().

Rtmp

Array<WLog::Real, 2> Rtmp

private

tmp storage for walker positions

Definition at line 76 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::collect().

state

WalkerLogState state

state data set by WalkerLogManager

Definition at line 71 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::checkBuffers(), WalkerLogCollector::collect(), WalkerLogCollector::resetBuffers(), WalkerLogCollector::startBlock(), qmcplusplus::TEST_CASE(), and WalkerLogCollector::WalkerLogCollector().

steps

std::vector<size_t> steps

MC step information for each walker throughout the MC block.

Definition at line 53 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::checkBuffers(), WalkerLogCollector::collect(), WalkerLogCollector::init(), and WalkerLogCollector::resetBuffers().

Stmp

Array<WLog::Real, 1> Stmp

private

tmp storage for walker spins

Definition at line 78 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::collect().

walker_particle_real_buffer

WalkerLogBuffer<WLog::Real> walker_particle_real_buffer

buffer containing per-particle walker data

Definition at line 61 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::checkBuffers(), WalkerLogManager::checkCollectors(), WalkerLogCollector::collect(), WalkerLogCollector::init(), WalkerLogCollector::resetBuffers(), qmcplusplus::TEST_CASE(), and WalkerLogManager::writeBuffersHDF().

walker_property_int_buffer

WalkerLogBuffer<WLog::Int> walker_property_int_buffer

buffer containing integer walker properties

Definition at line 57 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::checkBuffers(), WalkerLogManager::checkCollectors(), WalkerLogCollector::collect(), WalkerLogCollector::init(), WalkerLogCollector::resetBuffers(), qmcplusplus::TEST_CASE(), and WalkerLogManager::writeBuffersHDF().

walker_property_real_buffer

WalkerLogBuffer<WLog::Real> walker_property_real_buffer

buffer containing real-valued walker properties

Definition at line 59 of file WalkerLogCollector.h.

Referenced by WalkerLogCollector::checkBuffers(), WalkerLogManager::checkCollectors(), WalkerLogCollector::collect(), WalkerLogCollector::init(), WalkerLogCollector::resetBuffers(), qmcplusplus::TEST_CASE(), and WalkerLogManager::writeBuffersHDF().

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The documentation for this class was generated from the following files:

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/WalkerLogCollector.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/WalkerLogCollector.cpp