TWFdispatcher Class Reference

Wrappers for dispatching to TrialWaveFunction single walker APIs or mw_ APIs. More...

Collaboration diagram for TWFdispatcher:

Public Types
using	PsiValue = TrialWaveFunction::PsiValue
using	ComputeType = TrialWaveFunction::ComputeType
using	ValueType = TrialWaveFunction::ValueType
using	GradType = TrialWaveFunction::GradType
using	Complex = TrialWaveFunction::ComplexType

Public Member Functions
	TWFdispatcher (bool use_batch)
void	flex_evaluateLog (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list) const
void	flex_recompute (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, const std::vector< bool > &recompute) const
void	flex_calcRatio (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, ComputeType ct=ComputeType::ALL) const
void	flex_prepareGroup (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int ig) const
template<CoordsType CT>
void	flex_evalGrad (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, TWFGrads< CT > &grads) const
template<CoordsType CT>
void	flex_calcRatioGrad (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, std::vector< PsiValue > &ratios, TWFGrads< CT > &grads) const
void	flex_accept_rejectMove (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, int iat, const std::vector< bool > &isAccepted, bool safe_to_delay) const
void	flex_completeUpdates (const RefVectorWithLeader< TrialWaveFunction > &wf_list) const
void	flex_evaluateGL (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< ParticleSet > &p_list, bool fromscratch) const
void	flex_evaluateRatios (const RefVectorWithLeader< TrialWaveFunction > &wf_list, const RefVectorWithLeader< const VirtualParticleSet > &vp_list, const RefVector< std::vector< ValueType >> &ratios_list, ComputeType ct) const

Private Attributes
bool	use_batch_

Detailed Description

Wrappers for dispatching to TrialWaveFunction single walker APIs or mw_ APIs.

This should be only used by QMC drivers. member function names must match mw_ APIs in TrialWaveFunction

Definition at line 25 of file TWFdispatcher.h.

Member Typedef Documentation

Complex

using Complex = TrialWaveFunction::ComplexType

Definition at line 32 of file TWFdispatcher.h.

ComputeType

using ComputeType = TrialWaveFunction::ComputeType

Definition at line 29 of file TWFdispatcher.h.

GradType

using GradType = TrialWaveFunction::GradType

Definition at line 31 of file TWFdispatcher.h.

PsiValue

using PsiValue = TrialWaveFunction::PsiValue

Definition at line 28 of file TWFdispatcher.h.

ValueType

using ValueType = TrialWaveFunction::ValueType

Definition at line 30 of file TWFdispatcher.h.

Constructor & Destructor Documentation

TWFdispatcher()

TWFdispatcher

(

bool

use_batch

)

Definition at line 19 of file TWFdispatcher.cpp.

: use_batch_(use_batch) {}

Member Function Documentation

flex_accept_rejectMove()

void flex_accept_rejectMove	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		const std::vector< bool > &	isAccepted,
		bool	safe_to_delay
	)		const

Definition at line 120 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_accept_rejectMove(), and TWFdispatcher::use_batch_.

{
  assert(wf_list.size() == p_list.size());
  if (use_batch_)
    TrialWaveFunction::mw_accept_rejectMove(wf_list, p_list, iat, isAccepted, safe_to_delay);
  else
    for (size_t iw = 0; iw < wf_list.size(); iw++)
      if (isAccepted[iw])
        wf_list[iw].acceptMove(p_list[iw], iat, safe_to_delay);
      else
        wf_list[iw].rejectMove(iat);
}

flex_calcRatio()

void flex_calcRatio	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios,
		ComputeType	ct = ComputeType::ALL
	)		const

Definition at line 45 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_calcRatio(), and TWFdispatcher::use_batch_.

{
  assert(wf_list.size() == p_list.size());
  if (use_batch_)
    TrialWaveFunction::mw_calcRatio(wf_list, p_list, iat, ratios, ct);
  else
  {
    const int num_wf = wf_list.size();
    ratios.resize(num_wf);
    for (size_t iw = 0; iw < num_wf; iw++)
      ratios[iw] = wf_list[iw].calcRatio(p_list[iw], iat, ct);
  }
}

flex_calcRatioGrad()

void flex_calcRatioGrad	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		std::vector< PsiValue > &	ratios,
		TWFGrads< CT > &	grads
	)		const

Definition at line 97 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_calcRatioGrad(), qmcplusplus::POS_SPIN, and TWFdispatcher::use_batch_.

{
  assert(wf_list.size() == p_list.size());
  if (use_batch_)
    TrialWaveFunction::mw_calcRatioGrad(wf_list, p_list, iat, ratios, grads);
  else
  {
    const int num_wf = wf_list.size();
    ratios.resize(num_wf);
    assert(wf_list.size() == grads.grads_positions.size());
    for (size_t iw = 0; iw < num_wf; iw++)
      if constexpr (CT == CoordsType::POS_SPIN)
        ratios[iw] =
            wf_list[iw].calcRatioGradWithSpin(p_list[iw], iat, grads.grads_positions[iw], grads.grads_spins[iw]);
      else
        ratios[iw] = wf_list[iw].calcRatioGrad(p_list[iw], iat, grads.grads_positions[iw]);
  }
}

flex_completeUpdates()

void flex_completeUpdates

(

const RefVectorWithLeader< TrialWaveFunction > &

wf_list

)

const

Definition at line 137 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_completeUpdates(), and TWFdispatcher::use_batch_.

{
  if (use_batch_)
    TrialWaveFunction::mw_completeUpdates(wf_list);
  else
    for (TrialWaveFunction& wf : wf_list)
      wf.completeUpdates();
}

flex_evalGrad()

void flex_evalGrad	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	iat,
		TWFGrads< CT > &	grads
	)		const

Definition at line 76 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_evalGrad(), qmcplusplus::POS_SPIN, and TWFdispatcher::use_batch_.

{
  assert(wf_list.size() == p_list.size());
  if (use_batch_)
    TrialWaveFunction::mw_evalGrad(wf_list, p_list, iat, grads);
  else
  {
    const int num_wf = wf_list.size();
    assert(grads.grads_positions.size() == wf_list.size());
    for (size_t iw = 0; iw < num_wf; iw++)
      if constexpr (CT == CoordsType::POS_SPIN)
        grads.grads_positions[iw] = wf_list[iw].evalGradWithSpin(p_list[iw], iat, grads.grads_spins[iw]);
      else
        grads.grads_positions[iw] = wf_list[iw].evalGrad(p_list[iw], iat);
  }
}

flex_evaluateGL()

void flex_evaluateGL	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		bool	fromscratch
	)		const

Definition at line 146 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_evaluateGL(), and TWFdispatcher::use_batch_.

{
  assert(wf_list.size() == p_list.size());
  if (use_batch_)
    TrialWaveFunction::mw_evaluateGL(wf_list, p_list, fromscratch);
  else
    for (size_t iw = 0; iw < wf_list.size(); iw++)
      wf_list[iw].evaluateGL(p_list[iw], fromscratch);
}

flex_evaluateLog()

void flex_evaluateLog	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list
	)		const

Definition at line 21 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_evaluateLog(), and TWFdispatcher::use_batch_.

{
  assert(wf_list.size() == p_list.size());
  if (use_batch_)
    TrialWaveFunction::mw_evaluateLog(wf_list, p_list);
  else
    for (size_t iw = 0; iw < wf_list.size(); iw++)
      wf_list[iw].evaluateLog(p_list[iw]);
}

flex_evaluateRatios()

void flex_evaluateRatios	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< const VirtualParticleSet > &	vp_list,
		const RefVector< std::vector< ValueType >> &	ratios_list,
		ComputeType	ct
	)		const

Definition at line 158 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_evaluateRatios(), and TWFdispatcher::use_batch_.

{
  assert(wf_list.size() == vp_list.size());
  assert(wf_list.size() == ratios_list.size());
  if (use_batch_)
    TrialWaveFunction::mw_evaluateRatios(wf_list, vp_list, ratios_list, ct);
  else
    for (size_t iw = 0; iw < wf_list.size(); iw++)
      wf_list[iw].evaluateRatios(vp_list[iw], ratios_list[iw], ct);
}

flex_prepareGroup()

void flex_prepareGroup	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		int	ig
	)		const

Definition at line 63 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_prepareGroup(), and TWFdispatcher::use_batch_.

{
  assert(wf_list.size() == p_list.size());
  if (use_batch_)
    TrialWaveFunction::mw_prepareGroup(wf_list, p_list, ig);
  else
    for (size_t iw = 0; iw < wf_list.size(); iw++)
      wf_list[iw].prepareGroup(p_list[iw], ig);
}

flex_recompute()

void flex_recompute	(	const RefVectorWithLeader< TrialWaveFunction > &	wf_list,
		const RefVectorWithLeader< ParticleSet > &	p_list,
		const std::vector< bool > &	recompute
	)		const

Definition at line 32 of file TWFdispatcher.cpp.

References TrialWaveFunction::mw_recompute(), and TWFdispatcher::use_batch_.

{
  assert(wf_list.size() == p_list.size());
  if (use_batch_)
    TrialWaveFunction::mw_recompute(wf_list, p_list, recompute);
  else
    for (size_t iw = 0; iw < wf_list.size(); iw++)
      if (recompute[iw])
        wf_list[iw].recompute(p_list[iw]);
}

Member Data Documentation

use_batch_

bool use_batch_

private

Definition at line 84 of file TWFdispatcher.h.

Referenced by TWFdispatcher::flex_accept_rejectMove(), TWFdispatcher::flex_calcRatio(), TWFdispatcher::flex_calcRatioGrad(), TWFdispatcher::flex_completeUpdates(), TWFdispatcher::flex_evalGrad(), TWFdispatcher::flex_evaluateGL(), TWFdispatcher::flex_evaluateLog(), TWFdispatcher::flex_evaluateRatios(), TWFdispatcher::flex_prepareGroup(), and TWFdispatcher::flex_recompute().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/TWFdispatcher.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/TWFdispatcher.cpp