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QMCPACK
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Public Member Functions | |
FakeUpdate (MCWalkerConfiguration &w, TrialWaveFunction &psi, QMCHamiltonian &h, FakeRandom< QMCTraits::FullPrecRealType > &rg) | |
void | advanceWalker (Walker_t &thisWalker, bool recompute) override |
move a walker More... | |
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QMCUpdateBase (MCWalkerConfiguration &w, TrialWaveFunction &psi, QMCHamiltonian &h, RandomBase< FullPrecRealType > &rg) | |
Constructor. More... | |
QMCUpdateBase (MCWalkerConfiguration &w, TrialWaveFunction &psi, TrialWaveFunction &guide, QMCHamiltonian &h, RandomBase< FullPrecRealType > &rg) | |
Alt Constructor. More... | |
virtual | ~QMCUpdateBase () |
destructor More... | |
RealType | acceptRatio () const |
void | resetRun (BranchEngineType *brancher, EstimatorManagerBase *est, TraceManager *traces, const DriftModifierBase *driftmodifer) |
reset the QMCUpdateBase parameters More... | |
void | resetRun2 (BranchEngineType *brancher, EstimatorManagerBase *est, TraceManager *traces, WalkerLogCollector *wlog_collector_, const DriftModifierBase *driftmodifer) |
RealType | getTau () |
void | setTau (RealType t) |
RealType | getSpinMass () |
void | setSpinMass (RealType m) |
void | getLogs (std::vector< RealType > &logs) |
void | set_step (int step) |
void | startRun (int blocks, bool record) |
start a run More... | |
void | stopRun () |
stop a run More... | |
void | stopRun2 () |
void | startBlock (int steps) |
prepare to start a block More... | |
void | stopBlock (bool collectall=true) |
stop a block More... | |
void | setMultiplicity (WalkerIter_t it, WalkerIter_t it_end) |
set the multiplicity of the walkers to branch More... | |
void | setMultiplicity (Walker_t &awalker) const |
virtual void | initWalkersForPbyP (WalkerIter_t it, WalkerIter_t it_end) |
initialize Walker buffers for PbyP update More... | |
virtual void | initWalkers (WalkerIter_t it, WalkerIter_t it_end) |
initialize Walker for walker update More... | |
virtual bool | put (xmlNodePtr cur) |
process options More... | |
void | accumulate (WalkerIter_t it, WalkerIter_t it_end) |
virtual void | advanceWalkers (WalkerIter_t it, WalkerIter_t it_end, bool recompute) |
advance walkers executed at each step More... | |
virtual RealType | advanceWalkerForEE (Walker_t &w1, std::vector< PosType > &dR, std::vector< int > &iats, std::vector< int > &rs, std::vector< RealType > &ratios) |
int | RMC_checkIndex (int N, int NMax) |
void | RMC_checkWalkerBounds (WalkerIter_t &it, WalkerIter_t first, WalkerIter_t last) |
RealType | logBackwardGF (const ParticleSet::ParticlePos &displ) |
Additional Inherited Members | |
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using | Walker_t = MCWalkerConfiguration::Walker_t |
using | WalkerIter_t = MCWalkerConfiguration::iterator |
using | BranchEngineType = SimpleFixedNodeBranch |
using | mPosType = PosType |
using | mTensorType = TensorType |
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enum | { DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 } |
using | QTBase = QMCTypes< OHMMS_PRECISION, DIM > |
using | QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM > |
using | RealType = QTBase::RealType |
using | ComplexType = QTBase::ComplexType |
using | ValueType = QTBase::ValueType |
using | PosType = QTBase::PosType |
using | GradType = QTBase::GradType |
using | TensorType = QTBase::TensorType |
using | IndexType = OHMMS_INDEXTYPE |
define other types More... | |
using | FullPrecRealType = QTFull::RealType |
using | FullPrecValueType = QTFull::ValueType |
using | PropertySetType = RecordNamedProperty< FullPrecRealType > |
define PropertyList_t More... | |
using | PtclGrpIndexes = std::vector< std::pair< int, int > > |
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int | nSubSteps |
number of steps per measurement More... | |
DriverDebugChecks | debug_checks_ = DriverDebugChecks::ALL_OFF |
determine additional checks for debugging purpose More... | |
std::string | debug_checks_str_ |
IndexType | MaxAge |
MaxAge>0 indicates branch is done. More... | |
IndexType | nAccept |
counter for number of moves accepted More... | |
IndexType | nReject |
counter for number of moves rejected More... | |
IndexType | nAllRejected |
Total number of the steps when all the particle moves are rejected. More... | |
IndexType | nNodeCrossing |
Total number of node crossings per block. More... | |
IndexType | NonLocalMoveAccepted |
Total numer of non-local moves accepted. More... | |
RealType | Tau |
timestep More... | |
RealType | spinMass |
spin mass More... | |
bool | UseDrift |
use Drift More... | |
RealType | csoffset |
normalization offset for cs type runs. More... | |
TraceManager * | Traces |
traces More... | |
WalkerLogCollector * | wlog_collector |
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RealType | getNodeCorrection (const ParticleSet::ParticleGradient &g, ParticleSet::ParticlePos &gscaled) |
evaluate the ratio of scaled velocity and velocity More... | |
QMCUpdateBase (const QMCUpdateBase &)=delete | |
copy constructor (disabled) More... | |
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static void | checkLogAndGL (ParticleSet &pset, TrialWaveFunction &twf, const std::string_view location) |
check logpsi and grad and lap against values computed from scratch More... | |
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bool | UpdatePbyP |
update particle-by-particle More... | |
IndexType | NumPtcl |
number of particles More... | |
RealType | m_oneover2tau |
Time-step factor ![]() | |
RealType | m_sqrttau |
Time-step factor ![]() | |
RealType | m_tauovermass |
tau/mass More... | |
RealType | m_r2max |
maximum displacement^2 More... | |
MCWalkerConfiguration & | W |
walker ensemble More... | |
TrialWaveFunction & | Psi |
trial function More... | |
TrialWaveFunction & | Guide |
guide function More... | |
QMCHamiltonian & | H |
Hamiltonian. More... | |
RandomBase< FullPrecRealType > & | RandomGen |
random number generator More... | |
const BranchEngineType * | branchEngine |
branch engine, stateless reference to the one in QMCDriver More... | |
const DriftModifierBase * | DriftModifier |
drift modifer, stateless reference to the one in QMCDriver More... | |
EstimatorManagerBase * | Estimators |
estimator More... | |
ParameterSet | myParams |
parameters More... | |
std::vector< RealType > | MassInvS |
1/Mass per species More... | |
std::vector< RealType > | MassInvP |
1/Mass per particle More... | |
std::vector< RealType > | SqrtTauOverMass |
sqrt(tau/Mass) per particle More... | |
ParticleSet::ParticlePos | drift |
temporary storage for drift More... | |
ParticleSet::ParticlePos | deltaR |
temporary storage for random displacement More... | |
ParticleSet::ParticleScalar | deltaS |
temporart storage for spin displacement More... | |
ParticleSet::ParticleGradient | G |
storage for differential gradients for PbyP update More... | |
ParticleSet::ParticleGradient | dG |
ParticleSet::ParticleLaplacian | L |
storage for differential laplacians for PbyP update More... | |
ParticleSet::ParticleLaplacian | dL |
Definition at line 38 of file test_clone_manager.cpp.
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inline |
Definition at line 41 of file test_clone_manager.cpp.
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inlineoverridevirtual |