TraceManager Class Reference

Collaboration diagram for TraceManager:

Public Member Functions
	TraceManager (Communicate *comm=0)
TraceManager *	makeClone ()
void	transfer_state_from (const TraceManager &tm)
void	distribute ()
void	reset_permissions ()
void	put (xmlNodePtr cur, bool allow_traces, std::string series_root)
void	update_status ()
void	screen_writes ()
void	initialize_traces ()
void	finalize_traces ()
template<int D>
Array< TraceInt, D > *	checkout_int (const std::string &name, int n1=1, int n2=0, int n3=0, int n4=0)
template<int D>
Array< TraceInt, D > *	checkout_int (const std::string &domain, const std::string &name, int n1=1, int n2=0, int n3=0, int n4=0)
template<int D>
Array< TraceInt, D > *	checkout_int (const std::string &name, const ParticleSet &P, int n2=0, int n3=0, int n4=0)
template<int D>
Array< TraceReal, D > *	checkout_real (const std::string &name, int n1=1, int n2=0, int n3=0, int n4=0)
template<int D>
Array< TraceReal, D > *	checkout_real (const std::string &domain, const std::string &name, int n1=1, int n2=0, int n3=0, int n4=0)
template<int D>
Array< TraceReal, D > *	checkout_real (const std::string &name, const ParticleSet &P, int n2=0, int n3=0, int n4=0)
template<int D>
Array< TraceComp, D > *	checkout_complex (const std::string &name, int n1=1, int n2=0, int n3=0, int n4=0)
template<int D>
Array< TraceComp, D > *	checkout_complex (const std::string &domain, const std::string &name, int n1=1, int n2=0, int n3=0, int n4=0)
template<int D>
Array< TraceComp, D > *	checkout_complex (const std::string &name, const ParticleSet &P, int n2=0, int n3=0, int n4=0)
TraceSample< TraceInt > *	get_int_trace (const std::string &name)
TraceSample< TraceInt > *	get_int_trace (const std::string &domain, const std::string &name)
TraceSample< TraceInt > *	get_int_trace (const ParticleSet &P, const std::string &name)
TraceSample< TraceReal > *	get_real_trace (const std::string &name)
TraceSample< TraceReal > *	get_real_trace (const std::string &domain, const std::string &name)
TraceSample< TraceReal > *	get_real_trace (const ParticleSet &P, const std::string &name)
TraceSample< TraceComp > *	get_complex_trace (const std::string &name)
TraceSample< TraceComp > *	get_complex_trace (const std::string &domain, const std::string &name)
TraceSample< TraceComp > *	get_complex_trace (const ParticleSet &P, const std::string &name)
CombinedTraceSample< TraceInt > *	get_int_combined_trace (const std::string &name)
CombinedTraceSample< TraceInt > *	get_int_combined_trace (const std::string &domain, const std::string &name)
CombinedTraceSample< TraceInt > *	get_int_combined_trace (const ParticleSet &P, const std::string &name)
CombinedTraceSample< TraceReal > *	get_real_combined_trace (const std::string &name)
CombinedTraceSample< TraceReal > *	get_real_combined_trace (const std::string &domain, const std::string &name)
CombinedTraceSample< TraceReal > *	get_real_combined_trace (const ParticleSet &P, const std::string &name)
CombinedTraceSample< TraceComp > *	get_complex_combined_trace (const std::string &name)
CombinedTraceSample< TraceComp > *	get_complex_combined_trace (const std::string &domain, const std::string &name)
CombinedTraceSample< TraceComp > *	get_complex_combined_trace (const ParticleSet &P, const std::string &name)
void	make_combined_trace (const std::string &name, std::vector< std::string > &names)
void	make_combined_trace (const std::string &name, std::vector< std::string > &names, std::vector< TraceReal > &weights)
void	check_clones (std::vector< TraceManager *> &clones)
void	reset_buffers ()
void	buffer_sample (int current_step)
void	write_buffers (std::vector< TraceManager *> &clones, int block)
void	open_file (std::vector< TraceManager *> &clones)
void	close_file ()
void	startRun (int blocks, std::vector< TraceManager *> &clones)
void	stopRun ()
void	startBlock (int nsteps)
void	stopBlock ()
void	write_summary (std::string pad=" ")
void	user_report (std::string pad=" ")
void	open_hdf_file (std::vector< TraceManager *> &clones)
void	write_buffers_hdf (std::vector< TraceManager *> &clones)
void	close_hdf_file ()

Public Attributes
TraceRequest	request
bool	master_copy
std::string	default_domain
bool	method_allows_traces
bool	streaming_traces
bool	writing_traces
int	throttle
bool	verbose
std::string	format
bool	hdf_format
std::string	file_root
Communicate *	communicator
std::unique_ptr< hdf_archive >	hdf_file

Static Public Attributes
static double	trace_tol = 1e-8

Private Attributes
TraceSamples< TraceInt >	int_samples
TraceSamples< TraceReal >	real_samples
TraceSamples< TraceComp >	comp_samples
TraceBuffer< TraceInt >	int_buffer
TraceBuffer< TraceReal >	real_buffer

Detailed Description

Definition at line 1420 of file TraceManager.h.

Constructor & Destructor Documentation

TraceManager()

TraceManager ( Communicate *  comm = 0 )

inline

Definition at line 1453 of file TraceManager.h.

References qmcplusplus::comm, TraceManager::communicator, TraceManager::comp_samples, TraceManager::default_domain, TraceManager::format, TraceManager::int_buffer, TraceManager::int_samples, TraceManager::master_copy, TraceManager::real_buffer, TraceManager::real_samples, TraceManager::request, TraceManager::reset_permissions(), TraceBuffer< T >::set_samples(), TraceRequest::set_scalar_domain(), TraceBuffer< T >::set_type(), and TraceManager::throttle.

Referenced by TraceManager::makeClone().

                                      : verbose(false)
  {
    reset_permissions();
    master_copy    = true;
    communicator   = comm;
    throttle       = 1;
    format         = "hdf";
    default_domain = "scalars";
    request.set_scalar_domain(default_domain);
    int_buffer.set_type("int");
    real_buffer.set_type("real");
    int_buffer.set_samples(int_samples);
    real_buffer.set_samples(real_samples);
    real_buffer.set_samples(comp_samples);
  }

Member Function Documentation

buffer_sample()

void buffer_sample ( int  current_step )

inline

Definition at line 1913 of file TraceManager.h.

References qmcplusplus::app_log(), TraceBuffer< T >::collect_sample(), TraceManager::int_buffer, TraceManager::master_copy, TraceManager::real_buffer, TraceManager::throttle, TraceManager::verbose, and TraceManager::writing_traces.

Referenced by SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdatePbyP::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), and DMCUpdatePbyPL2::advanceWalker().

  {
    if (writing_traces && current_step % throttle == 0)
    {
      if (verbose)
        app_log() << " TraceManager::buffer_sample() " << master_copy << std::endl;
      int_buffer.collect_sample();
      real_buffer.collect_sample();
    }
  }

check_clones()

void check_clones ( std::vector< TraceManager *> &  clones )

inline

Definition at line 1870 of file TraceManager.h.

References APP_ABORT, qmcplusplus::app_log(), TraceManager::int_buffer, TraceManager::real_buffer, TraceBuffer< T >::same_as(), TraceManager::verbose, TraceManager::write_summary(), and TraceManager::writing_traces.

Referenced by TraceManager::startRun().

  {
    if (writing_traces && clones.size() > 0)
    {
      if (verbose)
        app_log() << "TraceManager::check_clones" << std::endl;
      bool all_same = true;
      bool int_same;
      bool real_same;
      TraceManager& ref = *clones[0];
      for (int i = 0; i < clones.size(); ++i)
      {
        TraceManager& tm = *clones[i];
        int_same         = tm.int_buffer.same_as(ref.int_buffer);
        real_same        = tm.real_buffer.same_as(ref.real_buffer);
        all_same         = all_same && int_same && real_same;
      }
      if (!all_same)
      {
        for (int i = 0; i < clones.size(); ++i)
          clones[i]->write_summary();
        APP_ABORT("TraceManager::check_clones  trace buffer widths of clones do not match\n  contiguous write is "
                  "impossible\n  this was first caused by clones contributing array traces from identical, but "
                  "differently named, particlesets such as e, e2, e3 ... (fixed)\n  please check the TraceManager "
                  "summaries printed above");
      }
    }
  }

checkout_complex() [1/3]

Array<TraceComp, D>* checkout_complex ( const std::string &  name, int  n1 = 1, int  n2 = 0, int  n3 = 0, int  n4 = 0  )

inline

Definition at line 1742 of file TraceManager.h.

References TraceManager::default_domain.

Referenced by BareKineticEnergy::checkoutParticleQuantities(), and qmcplusplus::TEST_CASE().

  {
    return checkout_complex<D>(default_domain, name, n1, n2, n3, n4);
  }

checkout_complex() [2/3]

Array<TraceComp, D>* checkout_complex ( const std::string &  domain, const std::string &  name, int  n1 = 1, int  n2 = 0, int  n3 = 0, int  n4 = 0  )

inline

Definition at line 1747 of file TraceManager.h.

References TraceSamples< T >::checkout_array(), and TraceManager::comp_samples.

  {
    TinyVector<int, DMAX> shape(n1, n2, n3, n4);
    return comp_samples.checkout_array<D>(domain, name, shape);
  }

checkout_complex() [3/3]

Array<TraceComp, D>* checkout_complex ( const std::string &  name, const ParticleSet &  P, int  n2 = 0, int  n3 = 0, int  n4 = 0  )

inline

Definition at line 1758 of file TraceManager.h.

References TraceSamples< T >::checkout_array(), TraceManager::comp_samples, and ParticleSet::getTotalNum().

  {
    TinyVector<int, DMAX> shape(P.getTotalNum(), n2, n3, n4);
    return comp_samples.checkout_array<D>(P, name, shape);
  }

checkout_int() [1/3]

Array<TraceInt, D>* checkout_int ( const std::string &  name, int  n1 = 1, int  n2 = 0, int  n3 = 0, int  n4 = 0  )

inline

Definition at line 1684 of file TraceManager.h.

References TraceManager::default_domain.

Referenced by QMCHamiltonian::initialize_traces(), and qmcplusplus::TEST_CASE().

  {
    return checkout_int<D>(default_domain, name, n1, n2, n3, n4);
  }

checkout_int() [2/3]

Array<TraceInt, D>* checkout_int ( const std::string &  domain, const std::string &  name, int  n1 = 1, int  n2 = 0, int  n3 = 0, int  n4 = 0  )

inline

Definition at line 1689 of file TraceManager.h.

References TraceSamples< T >::checkout_array(), and TraceManager::int_samples.

  {
    TinyVector<int, DMAX> shape(n1, n2, n3, n4);
    return int_samples.checkout_array<D>(domain, name, shape);
  }

checkout_int() [3/3]

Array<TraceInt, D>* checkout_int ( const std::string &  name, const ParticleSet &  P, int  n2 = 0, int  n3 = 0, int  n4 = 0  )

inline

Definition at line 1700 of file TraceManager.h.

References TraceSamples< T >::checkout_array(), ParticleSet::getTotalNum(), and TraceManager::int_samples.

  {
    TinyVector<int, DMAX> shape(P.getTotalNum(), n2, n3, n4);
    return int_samples.checkout_array<D>(P, name, shape);
  }

checkout_real() [1/3]

Array<TraceReal, D>* checkout_real ( const std::string &  name, int  n1 = 1, int  n2 = 0, int  n3 = 0, int  n4 = 0  )

inline

Definition at line 1713 of file TraceManager.h.

References TraceManager::default_domain.

Referenced by GridExternalPotential::checkoutParticleQuantities(), NonLocalECPotential::checkoutParticleQuantities(), BareKineticEnergy::checkoutParticleQuantities(), HarmonicExternalPotential::checkoutParticleQuantities(), LocalECPotential::checkoutParticleQuantities(), CoulombPotential< T >::checkoutParticleQuantities(), CoulombPBCAB::checkoutParticleQuantities(), CoulombPBCAA::checkoutParticleQuantities(), OperatorBase::checkoutScalarQuantities(), QMCHamiltonian::initialize_traces(), and qmcplusplus::TEST_CASE().

  {
    return checkout_real<D>(default_domain, name, n1, n2, n3, n4);
  }

checkout_real() [2/3]

Array<TraceReal, D>* checkout_real ( const std::string &  domain, const std::string &  name, int  n1 = 1, int  n2 = 0, int  n3 = 0, int  n4 = 0  )

inline

Definition at line 1718 of file TraceManager.h.

References TraceSamples< T >::checkout_array(), and TraceManager::real_samples.

  {
    TinyVector<int, DMAX> shape(n1, n2, n3, n4);
    return real_samples.checkout_array<D>(domain, name, shape);
  }

checkout_real() [3/3]

Array<TraceReal, D>* checkout_real ( const std::string &  name, const ParticleSet &  P, int  n2 = 0, int  n3 = 0, int  n4 = 0  )

inline

Definition at line 1729 of file TraceManager.h.

References TraceSamples< T >::checkout_array(), ParticleSet::getTotalNum(), and TraceManager::real_samples.

  {
    TinyVector<int, DMAX> shape(P.getTotalNum(), n2, n3, n4);
    return real_samples.checkout_array<D>(P, name, shape);
  }

close_file()

void close_file ( )

inline

Definition at line 1967 of file TraceManager.h.

References APP_ABORT, qmcplusplus::app_log(), TraceManager::close_hdf_file(), TraceManager::hdf_format, TraceManager::master_copy, TraceManager::verbose, and TraceManager::writing_traces.

Referenced by TraceManager::stopRun().

  {
    if (master_copy)
    {
      if (writing_traces)
      {
        if (verbose)
          app_log() << "TraceManager::close_file " << master_copy << std::endl;
        if (hdf_format)
        {
          close_hdf_file();
        }
      }
    }
    else
      APP_ABORT("TraceManager::close_file should not be called from non-master copy");
  }

close_hdf_file()

void close_hdf_file ( )

inline

Definition at line 2113 of file TraceManager.h.

References TraceManager::hdf_file.

Referenced by TraceManager::close_file().

{ hdf_file.reset(); }

distribute()

void distribute ( )

inline

Definition at line 1498 of file TraceManager.h.

References TraceManager::comp_samples, TraceManager::int_buffer, TraceManager::int_samples, TraceManager::real_buffer, TraceManager::real_samples, TraceSamples< T >::set_verbose(), TraceBuffer< T >::set_verbose(), and TraceManager::verbose.

Referenced by TraceManager::makeClone(), and TraceManager::put().

  {
    int_samples.set_verbose(verbose);
    real_samples.set_verbose(verbose);
    comp_samples.set_verbose(verbose);
    int_buffer.set_verbose(verbose);
    real_buffer.set_verbose(verbose);
  }

finalize_traces()

void finalize_traces ( )

inline

Definition at line 1668 of file TraceManager.h.

References qmcplusplus::app_log(), TraceManager::comp_samples, TraceSamples< T >::finalize(), TraceManager::int_samples, TraceManager::master_copy, TraceManager::real_samples, and TraceManager::verbose.

Referenced by TraceManager::stopRun(), and QMCUpdateBase::stopRun2().

  {
    if (verbose)
      app_log() << "TraceManager::finalize_traces " << master_copy << std::endl;
    int_samples.finalize();
    real_samples.finalize();
    comp_samples.finalize();
  }

get_complex_combined_trace() [1/3]

CombinedTraceSample<TraceComp>* get_complex_combined_trace ( const std::string &  name )

inline

Definition at line 1834 of file TraceManager.h.

References TraceManager::default_domain.

  {
    return get_complex_combined_trace(default_domain, name);
  }

get_complex_combined_trace() [2/3]

CombinedTraceSample<TraceComp>* get_complex_combined_trace ( const std::string &  domain, const std::string &  name  )

inline

Definition at line 1838 of file TraceManager.h.

References TraceManager::comp_samples, and TraceSamples< T >::get_combined_trace().

  {
    return comp_samples.get_combined_trace(domain, name);
  }

get_complex_combined_trace() [3/3]

CombinedTraceSample<TraceComp>* get_complex_combined_trace ( const ParticleSet &  P, const std::string &  name  )

inline

Definition at line 1842 of file TraceManager.h.

References TraceManager::comp_samples, TraceSamples< T >::get_combined_trace(), and ParticleSet::parentName().

  {
    return comp_samples.get_combined_trace(P.parentName(), name);
  }

get_complex_trace() [1/3]

TraceSample<TraceComp>* get_complex_trace ( const std::string &  name )

inline

Definition at line 1794 of file TraceManager.h.

References TraceManager::default_domain.

Referenced by DensityMatrices1B::getRequiredTraces().

  {
    return get_complex_trace(default_domain, name);
  }

get_complex_trace() [2/3]

TraceSample<TraceComp>* get_complex_trace ( const std::string &  domain, const std::string &  name  )

inline

Definition at line 1798 of file TraceManager.h.

References TraceManager::comp_samples, and TraceSamples< T >::get_trace().

  {
    return comp_samples.get_trace(domain, name);
  }

get_complex_trace() [3/3]

TraceSample<TraceComp>* get_complex_trace ( const ParticleSet &  P, const std::string &  name  )

inline

Definition at line 1802 of file TraceManager.h.

References TraceManager::comp_samples, TraceSamples< T >::get_trace(), and ParticleSet::parentName().

  {
    return comp_samples.get_trace(P.parentName(), name);
  }

get_int_combined_trace() [1/3]

CombinedTraceSample<TraceInt>* get_int_combined_trace ( const std::string &  name )

inline

Definition at line 1808 of file TraceManager.h.

References TraceManager::default_domain.

  {
    return get_int_combined_trace(default_domain, name);
  }

get_int_combined_trace() [2/3]

CombinedTraceSample<TraceInt>* get_int_combined_trace ( const std::string &  domain, const std::string &  name  )

inline

Definition at line 1812 of file TraceManager.h.

References TraceSamples< T >::get_combined_trace(), and TraceManager::int_samples.

  {
    return int_samples.get_combined_trace(domain, name);
  }

get_int_combined_trace() [3/3]

CombinedTraceSample<TraceInt>* get_int_combined_trace ( const ParticleSet &  P, const std::string &  name  )

inline

Definition at line 1816 of file TraceManager.h.

References TraceSamples< T >::get_combined_trace(), TraceManager::int_samples, and ParticleSet::parentName().

  {
    return int_samples.get_combined_trace(P.parentName(), name);
  }

get_int_trace() [1/3]

TraceSample<TraceInt>* get_int_trace ( const std::string &  name )

inline

Definition at line 1771 of file TraceManager.h.

References TraceManager::default_domain, and TraceManager::get_int_trace().

Referenced by TraceManager::get_int_trace().

{ return get_int_trace(default_domain, name); }

get_int_trace() [2/3]

TraceSample<TraceInt>* get_int_trace ( const std::string &  domain, const std::string &  name  )

inline

Definition at line 1772 of file TraceManager.h.

References TraceSamples< T >::get_trace(), and TraceManager::int_samples.

  {
    return int_samples.get_trace(domain, name);
  }

get_int_trace() [3/3]

TraceSample<TraceInt>* get_int_trace ( const ParticleSet &  P, const std::string &  name  )

inline

Definition at line 1776 of file TraceManager.h.

References TraceSamples< T >::get_trace(), TraceManager::int_samples, and ParticleSet::parentName().

  {
    return int_samples.get_trace(P.parentName(), name);
  }

get_real_combined_trace() [1/3]

CombinedTraceSample<TraceReal>* get_real_combined_trace ( const std::string &  name )

inline

Definition at line 1821 of file TraceManager.h.

References TraceManager::default_domain.

Referenced by EnergyDensityEstimator::getRequiredTraces(), and DensityMatrices1B::getRequiredTraces().

  {
    return get_real_combined_trace(default_domain, name);
  }

get_real_combined_trace() [2/3]

CombinedTraceSample<TraceReal>* get_real_combined_trace ( const std::string &  domain, const std::string &  name  )

inline

Definition at line 1825 of file TraceManager.h.

References TraceSamples< T >::get_combined_trace(), and TraceManager::real_samples.

  {
    return real_samples.get_combined_trace(domain, name);
  }

get_real_combined_trace() [3/3]

CombinedTraceSample<TraceReal>* get_real_combined_trace ( const ParticleSet &  P, const std::string &  name  )

inline

Definition at line 1829 of file TraceManager.h.

References TraceSamples< T >::get_combined_trace(), ParticleSet::parentName(), and TraceManager::real_samples.

  {
    return real_samples.get_combined_trace(P.parentName(), name);
  }

get_real_trace() [1/3]

TraceSample<TraceReal>* get_real_trace ( const std::string &  name )

inline

Definition at line 1781 of file TraceManager.h.

References TraceManager::default_domain.

Referenced by EnergyDensityEstimator::getRequiredTraces(), and DensityMatrices1B::getRequiredTraces().

  {
    return get_real_trace(default_domain, name);
  }

get_real_trace() [2/3]

TraceSample<TraceReal>* get_real_trace ( const std::string &  domain, const std::string &  name  )

inline

Definition at line 1785 of file TraceManager.h.

References TraceSamples< T >::get_trace(), and TraceManager::real_samples.

  {
    return real_samples.get_trace(domain, name);
  }

get_real_trace() [3/3]

TraceSample<TraceReal>* get_real_trace ( const ParticleSet &  P, const std::string &  name  )

inline

Definition at line 1789 of file TraceManager.h.

References TraceSamples< T >::get_trace(), ParticleSet::parentName(), and TraceManager::real_samples.

  {
    return real_samples.get_trace(P.parentName(), name);
  }

initialize_traces()

void initialize_traces ( )

inline

Definition at line 1652 of file TraceManager.h.

References qmcplusplus::app_log(), TraceManager::int_buffer, TraceManager::master_copy, TraceBuffer< T >::order_and_resize(), TraceManager::real_buffer, TraceManager::streaming_traces, TraceManager::verbose, and TraceManager::writing_traces.

Referenced by QMCUpdateBase::startRun(), and TraceManager::startRun().

  {
    if (streaming_traces)
    {
      if (verbose)
        app_log() << "TraceManager::initialize_traces " << master_copy << std::endl;
      //organize trace samples and initialize buffers
      if (writing_traces)
      {
        int_buffer.order_and_resize();
        real_buffer.order_and_resize();
      }
    }
  }

make_combined_trace() [1/2]

void make_combined_trace ( const std::string &  name, std::vector< std::string > &  names  )

inline

Definition at line 1849 of file TraceManager.h.

Referenced by QMCHamiltonian::initialize_traces().

  {
    std::vector<TraceReal> weights;
    weights.resize(names.size());
    std::fill(weights.begin(), weights.end(), 1.0);
    make_combined_trace(name, names, weights);
  }

make_combined_trace() [2/2]

void make_combined_trace ( const std::string &  name, std::vector< std::string > &  names, std::vector< TraceReal > &  weights  )

inline

Definition at line 1857 of file TraceManager.h.

References qmcplusplus::app_log(), TraceBuffer< T >::make_combined_trace(), TraceManager::master_copy, TraceManager::real_buffer, TraceManager::streaming_traces, and TraceManager::verbose.

  {
    if (streaming_traces)
    {
      if (verbose)
        app_log() << "TraceManager::make_combined_trace " << master_copy << "  " << name << std::endl;
      real_buffer.make_combined_trace(name, names, weights);
    }
  }

makeClone()

TraceManager* makeClone ( )

inline

Definition at line 1470 of file TraceManager.h.

References APP_ABORT, qmcplusplus::app_log(), TraceManager::distribute(), TraceManager::master_copy, TraceManager::TraceManager(), TraceManager::transfer_state_from(), and TraceManager::verbose.

  {
    if (verbose)
      app_log() << "TraceManager::makeClone " << master_copy << std::endl;
    if (!master_copy)
      APP_ABORT("TraceManager::makeClone  only the master copy should call this function");
    TraceManager* tm = new TraceManager();
    tm->master_copy  = false;
    tm->transfer_state_from(*this);
    tm->distribute();
    return tm;
  }

open_file()

void open_file ( std::vector< TraceManager *> &  clones )

inline

Definition at line 1946 of file TraceManager.h.

References APP_ABORT, qmcplusplus::app_log(), TraceManager::hdf_format, TraceManager::master_copy, TraceManager::open_hdf_file(), TraceManager::verbose, and TraceManager::writing_traces.

Referenced by TraceManager::startRun().

  {
    if (master_copy)
    {
      if (writing_traces)
      {
        if (verbose)
          app_log() << "TraceManager::open_file " << master_copy << std::endl;
        if (verbose)
          clones[0]->write_summary();
        if (hdf_format)
        {
          open_hdf_file(clones);
        }
      }
    }
    else
      APP_ABORT("TraceManager::open_file should not be called from non-master copy");
  }

open_hdf_file()

void open_hdf_file ( std::vector< TraceManager *> &  clones )

inline

Definition at line 2065 of file TraceManager.h.

References APP_ABORT, qmcplusplus::app_log(), TraceManager::communicator, TraceManager::file_root, TraceManager::hdf_file, TraceManager::int_buffer, qmcplusplus::rank, Communicate::rank(), TraceManager::real_buffer, TraceBuffer< T >::register_hdf_data(), Communicate::size(), and TraceManager::verbose.

Referenced by TraceManager::open_file().

  {
    if (clones.size() == 0)
      APP_ABORT("TraceManager::open_hdf_file  no trace clones exist, cannot open file");
    int nprocs = communicator->size();
    int rank   = communicator->rank();
    std::array<char, 32> ptoken;
    std::string file_name = file_root;
    if (nprocs > 1)
    {
      int length{0};
      if (nprocs > 10000)
        length = std::snprintf(ptoken.data(), ptoken.size(), ".p%05d", rank);
      else if (nprocs > 1000)
        length = std::snprintf(ptoken.data(), ptoken.size(), ".p%04d", rank);
      else
        length = std::snprintf(ptoken.data(), ptoken.size(), ".p%03d", rank);
      if (length < 0)
        throw std::runtime_error("Error generating filename");
      file_name.append(ptoken.data(), length);
    }
    file_name += ".traces.h5";
    if (verbose)
      app_log() << "TraceManager::open_hdf_file  opening traces hdf file " << file_name << std::endl;
    hdf_file        = std::make_unique<hdf_archive>();
    bool successful = hdf_file->create(file_name);
    if (!successful)
      APP_ABORT("TraceManager::open_hdf_file  failed to open hdf file " + file_name);
    // only clones have active buffers and associated data
    TraceManager& tm = *clones[0];
    //tm.write_summary();
    tm.int_buffer.register_hdf_data(*hdf_file);
    tm.real_buffer.register_hdf_data(*hdf_file);
  }

put()

void put ( xmlNodePtr  cur, bool  allow_traces, std::string  series_root  )

inline

Definition at line 1519 of file TraceManager.h.

References OhmmsAttributeSet::add(), TraceRequest::allow_streams, TraceRequest::allow_writes, APP_ABORT, qmcplusplus::app_log(), TraceRequest::arrays_on, TraceManager::distribute(), TraceManager::file_root, TraceManager::format, TraceManager::hdf_format, qmcplusplus::lowerCase(), TraceManager::master_copy, TraceManager::method_allows_traces, omp_get_thread_num(), OhmmsAttributeSet::put(), putContent(), TraceManager::request, TraceRequest::request_array(), TraceRequest::request_scalar(), TraceManager::reset_permissions(), TraceRequest::scalars_on, TraceRequest::stream_all_arrays, TraceRequest::stream_all_scalars, TraceManager::streaming_traces, TraceManager::throttle, TraceManager::verbose, TraceRequest::write_all_arrays, TraceRequest::write_all_scalars, and TraceManager::writing_traces.

Referenced by qmcplusplus::TEST_CASE().

  {
    reset_permissions();
    method_allows_traces  = allow_traces;
    file_root             = series_root;
    bool traces_requested = cur != NULL;
    streaming_traces      = traces_requested && method_allows_traces;
    if (streaming_traces)
    {
      if (omp_get_thread_num() == 0)
      {
        app_log() << "\n  TraceManager::put() " << master_copy << std::endl;
        app_log() << "    traces requested          : " << traces_requested << std::endl;
        app_log() << "    method allows traces      : " << method_allows_traces << std::endl;
        app_log() << "    streaming traces          : " << streaming_traces << std::endl;
        app_log() << std::endl;
      }
      //read trace attributes
      std::string writing         = "yes";
      std::string scalar          = "yes";
      std::string array           = "yes";
      std::string scalar_defaults = "yes";
      std::string array_defaults  = "yes";
      std::string verbose_write   = "no";
      OhmmsAttributeSet attrib;
      attrib.add(writing, "write");
      attrib.add(scalar, "scalar");
      attrib.add(array, "array");
      attrib.add(scalar_defaults, "scalar_defaults");
      attrib.add(array_defaults, "array_defaults");
      attrib.add(format, "format");
      attrib.add(throttle, "throttle");
      attrib.add(verbose_write, "verbose");
      attrib.add(array, "particle");                   //legacy
      attrib.add(array_defaults, "particle_defaults"); //legacy
      attrib.put(cur);
      writing_traces           = writing == "yes";
      bool scalars_on          = scalar == "yes";
      bool arrays_on           = array == "yes";
      bool use_scalar_defaults = scalar_defaults == "yes";
      bool use_array_defaults  = array_defaults == "yes";
      verbose                  = verbose_write == "yes";
      format                   = lowerCase(format);
      if (format == "hdf")
      {
        hdf_format = true;
      }
      else
      {
        APP_ABORT("TraceManager::put " + format + " is not a valid file format for traces\n  valid options is: hdf");
      }

      //read scalar and array elements
      //  each requests that certain traces be computed
      std::set<std::string> scalar_requests;
      std::set<std::string> array_requests;
      xmlNodePtr element = cur->children;
      while (element != NULL)
      {
        std::string name((const char*)element->name);
        if (name == "scalar_traces")
        {
          std::string defaults = "no";
          OhmmsAttributeSet eattrib;
          eattrib.add(defaults, "defaults");
          eattrib.put(element);
          use_scalar_defaults = use_scalar_defaults && defaults == "yes";
          if (!use_scalar_defaults)
          {
            std::vector<std::string> scalar_list;
            putContent(scalar_list, element);
            scalar_requests.insert(scalar_list.begin(), scalar_list.end());
          }
        }
        else if (name == "array_traces" || name == "particle_traces")
        {
          std::string defaults = "no";
          OhmmsAttributeSet eattrib;
          eattrib.add(defaults, "defaults");
          eattrib.put(element);
          use_array_defaults = use_array_defaults && defaults == "yes";
          if (!use_array_defaults)
          {
            std::vector<std::string> array_list;
            putContent(array_list, element);
            array_requests.insert(array_list.begin(), array_list.end());
          }
        }
        else if (name != "text")
        {
          APP_ABORT("TraceManager::put " + name +
                    " is not a valid sub-element of <trace/>\n  valid options are: scalar_traces, array_traces");
        }
        element = element->next;
      }

      writing_traces &= method_allows_traces;

      //input user quantity requests into the traces request
      request.allow_streams      = method_allows_traces;
      request.allow_writes       = writing_traces;
      request.scalars_on         = scalars_on;
      request.arrays_on          = arrays_on;
      request.stream_all_scalars = use_scalar_defaults;
      request.stream_all_arrays  = use_array_defaults;
      request.write_all_scalars  = request.stream_all_scalars && writing_traces;
      request.write_all_arrays   = request.stream_all_arrays && writing_traces;
      request.request_scalar(scalar_requests, writing_traces);
      request.request_array(array_requests, writing_traces);

      //distribute verbosity level to buffer and sample objects
      distribute();
    }

    //streaming_traces = false;
    //writing_traces   = false;
  }

reset_buffers()

void reset_buffers ( )

inline

Definition at line 1900 of file TraceManager.h.

References qmcplusplus::app_log(), TraceManager::int_buffer, TraceManager::master_copy, TraceManager::real_buffer, TraceBuffer< T >::reset(), TraceManager::verbose, and TraceManager::writing_traces.

Referenced by TraceManager::startBlock().

  {
    if (writing_traces)
    {
      if (verbose)
        app_log() << "TraceManager::reset_buffers " << master_copy << std::endl;
      int_buffer.reset();
      real_buffer.reset();
    }
  }

reset_permissions()

void reset_permissions ( )

inline

Definition at line 1508 of file TraceManager.h.

References TraceManager::hdf_format, TraceManager::method_allows_traces, TraceManager::request, TraceRequest::reset(), TraceManager::streaming_traces, TraceManager::verbose, and TraceManager::writing_traces.

Referenced by TraceManager::put(), and TraceManager::TraceManager().

  {
    method_allows_traces = false;
    streaming_traces     = false;
    writing_traces       = false;
    verbose              = false;
    hdf_format           = false;
    request.reset();
  }

screen_writes()

void screen_writes ( )

inline

Definition at line 1645 of file TraceManager.h.

References TraceManager::comp_samples, TraceManager::int_samples, TraceManager::real_samples, TraceManager::request, and TraceSamples< T >::screen_writes().

Referenced by QMCHamiltonian::initialize_traces().

  {
    int_samples.screen_writes(request);
    real_samples.screen_writes(request);
    comp_samples.screen_writes(request);
  }

startBlock()

void startBlock ( int  nsteps )

inline

Definition at line 2015 of file TraceManager.h.

References qmcplusplus::app_log(), TraceManager::master_copy, TraceManager::reset_buffers(), and TraceManager::verbose.

Referenced by QMCUpdateBase::startBlock().

  {
    if (verbose)
      app_log() << "TraceManager::startBlock " << master_copy << std::endl;
    reset_buffers();
  }

startRun()

void startRun ( int  blocks, std::vector< TraceManager *> &  clones  )

inline

Definition at line 1986 of file TraceManager.h.

References APP_ABORT, qmcplusplus::app_log(), TraceManager::check_clones(), TraceManager::initialize_traces(), TraceManager::master_copy, TraceManager::open_file(), and TraceManager::verbose.

  {
    if (verbose)
      app_log() << "TraceManager::startRun " << master_copy << std::endl;
    if (master_copy)
    {
      initialize_traces();
      check_clones(clones);
      open_file(clones);
    }
    else
      APP_ABORT("TraceManager::startRun should not be called from non-master copy");
  }

stopBlock()

void stopBlock ( )

inline

Definition at line 2023 of file TraceManager.h.

References qmcplusplus::app_log(), TraceManager::master_copy, and TraceManager::verbose.

Referenced by QMCUpdateBase::stopBlock().

  {
    if (verbose)
      app_log() << "TraceManager::stopBlock " << master_copy << std::endl;
  }

stopRun()

void stopRun ( )

inline

Definition at line 2001 of file TraceManager.h.

References APP_ABORT, qmcplusplus::app_log(), TraceManager::close_file(), TraceManager::finalize_traces(), TraceManager::master_copy, and TraceManager::verbose.

  {
    if (verbose)
      app_log() << "TraceManager::stopRun " << master_copy << std::endl;
    if (master_copy)
    {
      close_file();
      finalize_traces();
    }
    else
      APP_ABORT("TraceManager::stopRun should not be called from non-master copy");
  }

transfer_state_from()

void transfer_state_from ( const TraceManager &  tm )

inline

Definition at line 1484 of file TraceManager.h.

References TraceManager::default_domain, TraceManager::format, TraceManager::hdf_format, TraceManager::method_allows_traces, TraceManager::request, TraceManager::streaming_traces, TraceManager::throttle, TraceManager::verbose, and TraceManager::writing_traces.

Referenced by TraceManager::makeClone().

  {
    method_allows_traces = tm.method_allows_traces;
    request              = tm.request;
    streaming_traces     = tm.streaming_traces;
    writing_traces       = tm.writing_traces;
    throttle             = tm.throttle;
    verbose              = tm.verbose;
    format               = tm.format;
    hdf_format           = tm.hdf_format;
    default_domain       = tm.default_domain;
  }

update_status()

void update_status ( )

inline

Definition at line 1638 of file TraceManager.h.

References TraceManager::request, TraceRequest::streaming(), TraceManager::streaming_traces, TraceRequest::writing(), and TraceManager::writing_traces.

Referenced by QMCHamiltonian::initialize_traces(), and qmcplusplus::TEST_CASE().

  {
    streaming_traces = request.streaming();
    writing_traces   = request.writing();
  }

user_report()

void user_report ( std::string  pad = "  " )

inline

Definition at line 2048 of file TraceManager.h.

References qmcplusplus::app_log(), TraceManager::int_buffer, TraceManager::real_buffer, TraceRequest::report(), TraceManager::request, and TraceBuffer< T >::user_report().

Referenced by QMCHamiltonian::initialize_traces().

  {
    std::string pad2 = pad + "  ";
    std::string pad3 = pad2 + "  ";
    app_log() << std::endl;
    app_log() << pad << "Traces report" << std::endl;
    request.report();
    app_log() << pad2 << "Type and domain breakdown of streaming quantities:" << std::endl;
    std::set<std::string>::iterator req;
    int_buffer.user_report(pad3);
    real_buffer.user_report(pad3);
    app_log() << std::endl;
    //if(verbose)
    //  write_summary(pad);
  }

write_buffers()

void write_buffers ( std::vector< TraceManager *> &  clones, int  block  )

inline

Definition at line 1926 of file TraceManager.h.

References APP_ABORT, qmcplusplus::app_log(), TraceManager::hdf_format, TraceManager::master_copy, TraceManager::verbose, TraceManager::write_buffers_hdf(), and TraceManager::writing_traces.

  {
    if (master_copy)
    {
      if (writing_traces)
      {
        //double tstart = MPI_Wtime();
        if (verbose)
          app_log() << "TraceManager::write_buffers " << master_copy << std::endl;
        if (hdf_format)
        {
          write_buffers_hdf(clones);
        }
      }
    }
    else
      APP_ABORT("TraceManager::write_buffers should not be called from non-master copy");
  }

write_buffers_hdf()

void write_buffers_hdf ( std::vector< TraceManager *> &  clones )

inline

Definition at line 2101 of file TraceManager.h.

References qmcplusplus::app_log(), TraceManager::hdf_file, TraceBuffer< T >::hdf_file_pointer, TraceManager::int_buffer, TraceManager::master_copy, TraceManager::real_buffer, TraceManager::verbose, and TraceBuffer< T >::write_hdf().

Referenced by TraceManager::write_buffers().

  {
    if (verbose)
      app_log() << "TraceManager::write_buffers_hdf " << master_copy << std::endl;
    for (int ip = 0; ip < clones.size(); ++ip)
    {
      TraceManager& tm = *clones[ip];
      tm.int_buffer.write_hdf(*hdf_file, int_buffer.hdf_file_pointer);
      tm.real_buffer.write_hdf(*hdf_file, real_buffer.hdf_file_pointer);
    }
  }

write_summary()

void write_summary ( std::string  pad = "  " )

inline

Definition at line 2030 of file TraceManager.h.

References qmcplusplus::app_log(), TraceManager::default_domain, TraceManager::format, TraceManager::hdf_format, TraceManager::int_buffer, TraceManager::master_copy, TraceManager::method_allows_traces, TraceManager::real_buffer, TraceManager::streaming_traces, TraceBuffer< T >::write_summary(), and TraceManager::writing_traces.

Referenced by TraceManager::check_clones().

  {
    std::string pad2 = pad + "  ";
    app_log() << std::endl;
    app_log() << pad << "TraceManager (detailed summary)" << std::endl;
    app_log() << pad2 << "master_copy             = " << master_copy << std::endl;
    app_log() << pad2 << "method_allows_traces    = " << method_allows_traces << std::endl;
    app_log() << pad2 << "streaming_traces        = " << streaming_traces << std::endl;
    app_log() << pad2 << "writing_traces          = " << writing_traces << std::endl;
    app_log() << pad2 << "format                  = " << format << std::endl;
    app_log() << pad2 << "hdf format              = " << hdf_format << std::endl;
    app_log() << pad2 << "default_domain          = " << default_domain << std::endl;
    int_buffer.write_summary(pad2);
    real_buffer.write_summary(pad2);
    app_log() << pad << "end TraceManager" << std::endl;
  }

Member Data Documentation

communicator

Communicate* communicator

Definition at line 1450 of file TraceManager.h.

Referenced by TraceManager::open_hdf_file(), and TraceManager::TraceManager().

comp_samples

TraceSamples<TraceComp> comp_samples

private

Definition at line 1427 of file TraceManager.h.

Referenced by TraceManager::checkout_complex(), TraceManager::distribute(), TraceManager::finalize_traces(), TraceManager::get_complex_combined_trace(), TraceManager::get_complex_trace(), TraceManager::screen_writes(), and TraceManager::TraceManager().

default_domain

std::string default_domain

Definition at line 1441 of file TraceManager.h.

Referenced by TraceManager::checkout_complex(), TraceManager::checkout_int(), TraceManager::checkout_real(), TraceManager::get_complex_combined_trace(), TraceManager::get_complex_trace(), TraceManager::get_int_combined_trace(), TraceManager::get_int_trace(), TraceManager::get_real_combined_trace(), TraceManager::get_real_trace(), TraceManager::TraceManager(), TraceManager::transfer_state_from(), and TraceManager::write_summary().

file_root

std::string file_root

Definition at line 1449 of file TraceManager.h.

Referenced by TraceManager::open_hdf_file(), and TraceManager::put().

format

std::string format

Definition at line 1447 of file TraceManager.h.

Referenced by TraceManager::put(), TraceManager::TraceManager(), TraceManager::transfer_state_from(), and TraceManager::write_summary().

hdf_file

std::unique_ptr<hdf_archive> hdf_file

Definition at line 1451 of file TraceManager.h.

Referenced by TraceManager::close_hdf_file(), TraceManager::open_hdf_file(), and TraceManager::write_buffers_hdf().

hdf_format

bool hdf_format

Definition at line 1448 of file TraceManager.h.

Referenced by TraceManager::close_file(), TraceManager::open_file(), TraceManager::put(), TraceManager::reset_permissions(), TraceManager::transfer_state_from(), TraceManager::write_buffers(), and TraceManager::write_summary().

int_buffer

TraceBuffer<TraceInt> int_buffer

private

Definition at line 1432 of file TraceManager.h.

Referenced by TraceManager::buffer_sample(), TraceManager::check_clones(), TraceManager::distribute(), TraceManager::initialize_traces(), TraceManager::open_hdf_file(), TraceManager::reset_buffers(), TraceManager::TraceManager(), TraceManager::user_report(), TraceManager::write_buffers_hdf(), and TraceManager::write_summary().

int_samples

TraceSamples<TraceInt> int_samples

private

Definition at line 1425 of file TraceManager.h.

Referenced by TraceManager::checkout_int(), TraceManager::distribute(), TraceManager::finalize_traces(), TraceManager::get_int_combined_trace(), TraceManager::get_int_trace(), TraceManager::screen_writes(), and TraceManager::TraceManager().

master_copy

bool master_copy

Definition at line 1440 of file TraceManager.h.

Referenced by TraceManager::buffer_sample(), TraceManager::close_file(), TraceManager::finalize_traces(), TraceManager::initialize_traces(), TraceManager::make_combined_trace(), TraceManager::makeClone(), TraceManager::open_file(), TraceManager::put(), TraceManager::reset_buffers(), TraceManager::startBlock(), TraceManager::startRun(), TraceManager::stopBlock(), TraceManager::stopRun(), TraceManager::TraceManager(), TraceManager::write_buffers(), TraceManager::write_buffers_hdf(), and TraceManager::write_summary().

method_allows_traces

bool method_allows_traces

Definition at line 1442 of file TraceManager.h.

Referenced by TraceManager::put(), TraceManager::reset_permissions(), TraceManager::transfer_state_from(), and TraceManager::write_summary().

real_buffer

TraceBuffer<TraceReal> real_buffer

private

Definition at line 1433 of file TraceManager.h.

Referenced by TraceManager::buffer_sample(), TraceManager::check_clones(), TraceManager::distribute(), TraceManager::initialize_traces(), TraceManager::make_combined_trace(), TraceManager::open_hdf_file(), TraceManager::reset_buffers(), TraceManager::TraceManager(), TraceManager::user_report(), TraceManager::write_buffers_hdf(), and TraceManager::write_summary().

real_samples

TraceSamples<TraceReal> real_samples

private

Definition at line 1426 of file TraceManager.h.

Referenced by TraceManager::checkout_real(), TraceManager::distribute(), TraceManager::finalize_traces(), TraceManager::get_real_combined_trace(), TraceManager::get_real_trace(), TraceManager::screen_writes(), and TraceManager::TraceManager().

request

TraceRequest request

Definition at line 1438 of file TraceManager.h.

Referenced by QMCHamiltonian::initialize_traces(), TraceManager::put(), TraceManager::reset_permissions(), TraceManager::screen_writes(), qmcplusplus::TEST_CASE(), TraceManager::TraceManager(), TraceManager::transfer_state_from(), TraceManager::update_status(), and TraceManager::user_report().

streaming_traces

bool streaming_traces

Definition at line 1443 of file TraceManager.h.

Referenced by QMCHamiltonian::initialize_traces(), TraceManager::initialize_traces(), TraceManager::make_combined_trace(), TraceManager::put(), TraceManager::reset_permissions(), TraceManager::transfer_state_from(), TraceManager::update_status(), and TraceManager::write_summary().

throttle

int throttle

Definition at line 1445 of file TraceManager.h.

Referenced by TraceManager::buffer_sample(), TraceManager::put(), TraceManager::TraceManager(), and TraceManager::transfer_state_from().

trace_tol

double trace_tol = 1e-8

static

Definition at line 1436 of file TraceManager.h.

Referenced by LocalECPotential::evaluate_sp(), BareKineticEnergy::evaluate_sp(), CoulombPBCAB::evaluate_sp(), CoulombPBCAA::evaluate_sp(), CoulombPotential< T >::evaluate_spAA(), CoulombPotential< T >::evaluate_spAB(), and NonLocalECPotential::evaluateImpl().

verbose

bool verbose

Definition at line 1446 of file TraceManager.h.

Referenced by TraceManager::buffer_sample(), TraceManager::check_clones(), TraceManager::close_file(), TraceManager::distribute(), TraceManager::finalize_traces(), QMCHamiltonian::initialize_traces(), TraceManager::initialize_traces(), TraceManager::make_combined_trace(), TraceManager::makeClone(), TraceManager::open_file(), TraceManager::open_hdf_file(), TraceManager::put(), TraceManager::reset_buffers(), TraceManager::reset_permissions(), TraceManager::startBlock(), TraceManager::startRun(), TraceManager::stopBlock(), TraceManager::stopRun(), TraceManager::transfer_state_from(), TraceManager::write_buffers(), and TraceManager::write_buffers_hdf().

writing_traces

bool writing_traces

Definition at line 1444 of file TraceManager.h.

Referenced by TraceManager::buffer_sample(), TraceManager::check_clones(), TraceManager::close_file(), TraceManager::initialize_traces(), TraceManager::open_file(), TraceManager::put(), TraceManager::reset_buffers(), TraceManager::reset_permissions(), TraceManager::transfer_state_from(), TraceManager::update_status(), TraceManager::write_buffers(), and TraceManager::write_summary().

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/TraceManager.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/TraceManager.cpp