store minimum Walker data More...

Collaboration diagram for MCSample:

Public Types
using	WP = WalkerProperties::Indexes

using	Walker_t = ParticleSet::Walker_t

Public Member Functions
	MCSample (const ParticleSet &pset)

	MCSample (const Walker_t &w)
	deprecated. Beyond w.R and w.spins, others are used perhaps somewhere but intended not to. More...

size_t	getNumPtcls () const

	MCSample (int n)

void	convertToWalker (Walker_t &w) const

Public Attributes
ParticleSet::ParticlePos	R

ParticleSet::FullPrecRealType	Weight

ParticleSet::ParticleScalar	spins

ParticleSet::ParticleGradient	G

ParticleSet::ParticleLaplacian	L

ParticleSet::RealType	LogPsi

ParticleSet::RealType	Sign

ParticleSet::RealType	PE

ParticleSet::RealType	KE

Detailed Description

store minimum Walker data

Definition at line 28 of file MCSample.h.

Member Typedef Documentation

◆ Walker_t

using Walker_t = ParticleSet::Walker_t

Definition at line 31 of file MCSample.h.

◆ WP

using WP = WalkerProperties::Indexes

Definition at line 30 of file MCSample.h.

Constructor & Destructor Documentation

◆ MCSample() [1/3]

MCSample ( const ParticleSet & pset )

inline

Definition at line 40 of file MCSample.h.

40 : R(pset.R), spins(pset.spins) {}

qmcplusplus::pset

auto & pset

Definition: test_EstimatorManagerNew.cpp:62

qmcplusplus::MCSample::spins

ParticleSet::ParticleScalar spins

Definition: MCSample.h:35

qmcplusplus::MCSample::R

ParticleSet::ParticlePos R

Definition: MCSample.h:33

◆ MCSample() [2/3]

MCSample ( const Walker_t & w )

inline

deprecated. Beyond w.R and w.spins, others are used perhaps somewhere but intended not to.

Definition at line 43 of file MCSample.h.

References MCSample::KE, MCSample::LogPsi, MCSample::PE, Walker< t_traits, p_traits >::Properties, and MCSample::Sign.

                                      : R(w.R), Weight(w.Weight), spins(w.spins), G(w.G), L(w.L)
   {
     LogPsi = w.Properties(WP::LOGPSI);
     Sign   = w.Properties(WP::SIGN);
     PE     = w.Properties(WP::LOCALPOTENTIAL);
     KE     = w.Properties(WP::LOCALENERGY) - PE;
   }

◆ MCSample() [3/3]

MCSample ( int n )

inline

Definition at line 53 of file MCSample.h.

References MCSample::G, MCSample::L, qmcplusplus::n, MCSample::R, and MCSample::spins.

   {
     R.resize(n);
     spins.resize(n);
     G.resize(n);
     L.resize(n);
   }

Member Function Documentation

◆ convertToWalker()

void convertToWalker ( Walker_t & w ) const

inline

Definition at line 61 of file MCSample.h.

References MCSample::G, MCSample::KE, MCSample::L, Walker< t_traits, p_traits >::L, MCSample::LogPsi, MCSample::PE, Walker< t_traits, p_traits >::Properties, MCSample::R, Walker< t_traits, p_traits >::R, MCSample::Sign, MCSample::spins, Walker< t_traits, p_traits >::spins, MCSample::Weight, and Walker< t_traits, p_traits >::Weight.

Referenced by MCWalkerConfiguration::loadEnsemble(), and qmcplusplus::TEST_CASE().

   {
     w.R                              = R;
     w.Weight                         = Weight;
     w.spins                          = spins;
     w.G                              = G;
     w.L                              = L;
     w.Properties(WP::LOGPSI)         = LogPsi;
     w.Properties(WP::SIGN)           = Sign;
     w.Properties(WP::LOCALPOTENTIAL) = PE;
     w.Properties(WP::LOCALENERGY)    = PE + KE;
   }