DMCDriverInput Class Reference

Input representation for DMC driver class runtime parameters. More...

Collaboration diagram for DMCDriverInput:

Public Types
using	IndexType = QMCTraits::IndexType
using	RealType = QMCTraits::RealType
using	FullPrecisionRealType = QMCTraits::FullPrecRealType

Public Member Functions
	DMCDriverInput ()
	DMCDriverInput (int walkers_per_rank)
void	readXML (xmlNodePtr xml_input)
bool	get_reconfiguration () const
IndexType	get_max_age () const
IndexType	get_branch_interval () const
double	get_feedback () const
DMCRefEnergyScheme	get_refenergy_update_scheme () const
const std::string &	get_non_local_move () const
double	get_alpha () const
double	get_gamma () const
RealType	get_reserve () const

Private Attributes
IndexType	branch_interval_ = 1
	Do not write out blocks of gets for variables like this there is are code_generation tools in QMCPACK_ROOT/utils/code_tools More...
double	feedback_ = 1.0
	feed back parameter for population control More...
DMCRefEnergyScheme	refenergy_update_scheme_
	input std::string to determine reference energy update scheme More...
std::string	KillWalker
	input std::string to determine kill walkers or not More...
std::string	SwapWalkers
	input std::string to determine swap walkers among mpi processors More...
bool	reconfiguration_ = true
	reconfiguration flag More...
std::string	NonLocalMove
	input std::string to determine to use nonlocal move More...
IndexType	max_age_ = 10
	input to control maximum age allowed for walkers. More...
RealType	reserve_ = 1.0
	reserved walkers for population growth More...
double	alpha_ = 0.0
double	gamma_ = 0.0

Friends
std::ostream &	operator<< (std::ostream &o_stream, const DMCDriverInput &vmci)

Detailed Description

Input representation for DMC driver class runtime parameters.

Definition at line 23 of file DMCDriverInput.h.

Member Typedef Documentation

FullPrecisionRealType

using FullPrecisionRealType = QMCTraits::FullPrecRealType

Definition at line 28 of file DMCDriverInput.h.

IndexType

using IndexType = QMCTraits::IndexType

Definition at line 26 of file DMCDriverInput.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 27 of file DMCDriverInput.h.

Constructor & Destructor Documentation

DMCDriverInput() [1/2]

DMCDriverInput ( )

inline

Definition at line 29 of file DMCDriverInput.h.

{};

DMCDriverInput() [2/2]

DMCDriverInput

(

int

walkers_per_rank

)

Definition at line 16 of file DMCDriverInput.cpp.

{}

Member Function Documentation

get_alpha()

double get_alpha ( ) const

inline

Definition at line 39 of file DMCDriverInput.h.

References DMCDriverInput::alpha_.

Referenced by DMCBatched::setNonLocalMoveHandler().

{ return alpha_; }

get_branch_interval()

IndexType get_branch_interval ( ) const

inline

Definition at line 35 of file DMCDriverInput.h.

References DMCDriverInput::branch_interval_.

Referenced by DMCBatched::process().

{ return branch_interval_; }

get_feedback()

double get_feedback ( ) const

inline

Definition at line 36 of file DMCDriverInput.h.

References DMCDriverInput::feedback_.

Referenced by DMCBatched::process().

{ return feedback_; }

get_gamma()

double get_gamma ( ) const

inline

Definition at line 40 of file DMCDriverInput.h.

References DMCDriverInput::gamma_.

Referenced by DMCBatched::setNonLocalMoveHandler().

{ return gamma_; }

get_max_age()

IndexType get_max_age ( ) const

inline

Definition at line 34 of file DMCDriverInput.h.

References DMCDriverInput::max_age_.

Referenced by DMCBatched::process().

{ return max_age_; }

get_non_local_move()

const std::string& get_non_local_move ( ) const

inline

Definition at line 38 of file DMCDriverInput.h.

References DMCDriverInput::NonLocalMove.

Referenced by DMCBatched::setNonLocalMoveHandler().

{ return NonLocalMove; }

get_reconfiguration()

bool get_reconfiguration ( ) const

inline

Definition at line 33 of file DMCDriverInput.h.

References DMCDriverInput::reconfiguration_.

Referenced by DMCBatched::process(), and DMCBatched::run().

{ return reconfiguration_; }

get_refenergy_update_scheme()

DMCRefEnergyScheme get_refenergy_update_scheme ( ) const

inline

Definition at line 37 of file DMCDriverInput.h.

References DMCDriverInput::refenergy_update_scheme_.

Referenced by DMCBatched::process().

{ return refenergy_update_scheme_; }

get_reserve()

RealType get_reserve ( ) const

inline

Definition at line 41 of file DMCDriverInput.h.

References DMCDriverInput::reserve_.

Referenced by DMCBatched::process().

{ return reserve_; }

readXML()

void readXML

(

xmlNodePtr

xml_input

)

Definition at line 18 of file DMCDriverInput.cpp.

References ParameterSet::add(), DMCDriverInput::alpha_, qmcplusplus::app_summary(), DMCDriverInput::branch_interval_, DMCDriverInput::feedback_, DMCDriverInput::gamma_, qmcplusplus::LIMITED_HISTORY, DMCDriverInput::max_age_, qmcplusplus::node, DMCDriverInput::NonLocalMove, ParameterSet::put(), DMCDriverInput::reconfiguration_, DMCDriverInput::refenergy_update_scheme_, DMCDriverInput::reserve_, and qmcplusplus::UNLIMITED_HISTORY.

Referenced by DMCFactoryNew::create(), and SetupDMCTest::operator()().

{
  ParameterSet parameter_set_;
  std::string reconfig_str;
  std::string refE_update_scheme_str;
  parameter_set_.add(reconfig_str, "reconfiguration", {"no", "yes", "runwhileincorrect"});
  parameter_set_.add(NonLocalMove, "nonlocalmove", {"no", "yes", "v0", "v1", "v3"});
  parameter_set_.add(NonLocalMove, "nonlocalmoves", {"no", "yes", "v0", "v1", "v3"});
  parameter_set_.add(max_age_, "MaxAge");
  parameter_set_.add(feedback_, "feedback");
  parameter_set_.add(refE_update_scheme_str, "refenergy_update_scheme", {"unlimited_history", "limited_history"});

  // from DMC.cpp put(xmlNodePtr)
  parameter_set_.add(branch_interval_, "branchInterval");
  parameter_set_.add(branch_interval_, "branchinterval");
  parameter_set_.add(branch_interval_, "substeps");
  parameter_set_.add(branch_interval_, "subStep");
  parameter_set_.add(branch_interval_, "sub_stepd");

  //from NonLocalTOperator.cpp
  parameter_set_.add(alpha_, "alpha");
  parameter_set_.add(gamma_, "gamma");

  parameter_set_.add(reserve_, "reserve");

  parameter_set_.put(node);

  if (reconfig_str == "yes")
    throw std::runtime_error("Reconfiguration is currently broken and gives incorrect results. Use dynamic "
                             "population control by setting reconfiguration=\"no\" or removing the reconfiguration "
                             "option from the DMC input section. If accessing the broken reconfiguration code path "
                             "is still desired, set reconfiguration to \"runwhileincorrect\" instead of \"yes\".");
  reconfiguration_ = (reconfig_str == "yes");

  if (NonLocalMove == "yes" || NonLocalMove == "v0")
    app_summary() << "  Using Non-local T-moves v0, M. Casula, PRB 74, 161102(R) (2006)";
  else if (NonLocalMove == "v1")
    app_summary() << "  Using Non-local T-moves v1, M. Casula et al., JCP 132, 154113 (2010)";
  else if (NonLocalMove == "v3")
    app_summary() << "  Using Non-local T-moves v3, an approximation to v1";
  else
    app_summary() << "  Using Locality Approximation";
  app_summary() << std::endl;

  // TODO: similar check for alpha and gamma
  if (max_age_ < 0)
    throw std::runtime_error("Illegal input for MaxAge in DMC input section");
  if (branch_interval_ < 0)
    throw std::runtime_error("Illegal input for branchInterval or substeps in DMC input section");

  if (reserve_ < 1.0)
    throw std::runtime_error("You can only reserve walkers above the target walker count");

  if (refE_update_scheme_str == "unlimited_history")
    refenergy_update_scheme_ = DMCRefEnergyScheme::UNLIMITED_HISTORY;
  else
    refenergy_update_scheme_ = DMCRefEnergyScheme::LIMITED_HISTORY;
}

Friends And Related Function Documentation

operator<<

std::ostream& operator<< ( std::ostream &  o_stream, const DMCDriverInput &  vmci  )

friend

Definition at line 77 of file DMCDriverInput.cpp.

{ return o_stream; }

Member Data Documentation

alpha_

double alpha_ = 0.0

private

Definition at line 68 of file DMCDriverInput.h.

Referenced by DMCDriverInput::get_alpha(), and DMCDriverInput::readXML().

branch_interval_

IndexType branch_interval_ = 1

private

Do not write out blocks of gets for variables like this there is are code_generation tools in QMCPACK_ROOT/utils/code_tools

Interval between branching

Definition at line 51 of file DMCDriverInput.h.

Referenced by DMCDriverInput::get_branch_interval(), and DMCDriverInput::readXML().

feedback_

double feedback_ = 1.0

private

feed back parameter for population control

Definition at line 53 of file DMCDriverInput.h.

Referenced by DMCDriverInput::get_feedback(), and DMCDriverInput::readXML().

gamma_

double gamma_ = 0.0

private

Definition at line 69 of file DMCDriverInput.h.

Referenced by DMCDriverInput::get_gamma(), and DMCDriverInput::readXML().

KillWalker

std::string KillWalker

private

input std::string to determine kill walkers or not

Definition at line 57 of file DMCDriverInput.h.

max_age_

IndexType max_age_ = 10

private

input to control maximum age allowed for walkers.

Definition at line 65 of file DMCDriverInput.h.

Referenced by DMCDriverInput::get_max_age(), and DMCDriverInput::readXML().

NonLocalMove

std::string NonLocalMove

private

input std::string to determine to use nonlocal move

Definition at line 63 of file DMCDriverInput.h.

Referenced by DMCDriverInput::get_non_local_move(), and DMCDriverInput::readXML().

reconfiguration_

bool reconfiguration_ = true

private

reconfiguration flag

Definition at line 61 of file DMCDriverInput.h.

Referenced by DMCDriverInput::get_reconfiguration(), and DMCDriverInput::readXML().

refenergy_update_scheme_

DMCRefEnergyScheme refenergy_update_scheme_

private

input std::string to determine reference energy update scheme

Definition at line 55 of file DMCDriverInput.h.

Referenced by DMCDriverInput::get_refenergy_update_scheme(), and DMCDriverInput::readXML().

reserve_

RealType reserve_ = 1.0

private

reserved walkers for population growth

Definition at line 67 of file DMCDriverInput.h.

Referenced by DMCDriverInput::get_reserve(), and DMCDriverInput::readXML().

SwapWalkers

std::string SwapWalkers

private

input std::string to determine swap walkers among mpi processors

Definition at line 59 of file DMCDriverInput.h.

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