DriftModifierUNR Class Reference

Inheritance diagram for DriftModifierUNR:

Collaboration diagram for DriftModifierUNR:

Public Types
using	RealType = QMCTraits::RealType
using	PosType = QMCTraits::PosType
Public Types inherited from DriftModifierBase
using	RealType = QMCTraits::RealType
using	PosType = QMCTraits::PosType
using	GradType = QMCTraits::GradType
using	ComplexType = QMCTraits::ComplexType

Public Member Functions
void	getDrifts (RealType tau, const std::vector< GradType > &qf, std::vector< PosType > &) const final
void	getDrift (RealType tau, const GradType &qf, PosType &drift) const final
	evaluate a drift with a real force More...
void	getDrifts (RealType tau, const std::vector< ComplexType > &qf, std::vector< ParticleSet::Scalar_t > &drift) const final
void	getDrift (RealType tau, const ComplexType &qf, ParticleSet::Scalar_t &drift) const final
bool	parseXML (xmlNodePtr cur) final
	DriftModifierUNR (RealType a=1.0)
Public Member Functions inherited from DriftModifierBase
template<CoordsType CT>
void	getDrifts (const TauParams< RealType, CT > &taus, const TWFGrads< CT > &qf, MCCoords< CT > &drifts) const
virtual	~DriftModifierBase ()

Private Attributes
RealType	a_
	JCP1993 Umrigar et eq. (35) "a" parameter is set to 1.0. More...

Additional Inherited Members
Protected Attributes inherited from DriftModifierBase
std::string	ClassName

Detailed Description

Definition at line 20 of file DriftModifierUNR.h.

Member Typedef Documentation

PosType

using PosType = QMCTraits::PosType

Definition at line 24 of file DriftModifierUNR.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 23 of file DriftModifierUNR.h.

Constructor & Destructor Documentation

DriftModifierUNR()

DriftModifierUNR ( RealType  a = 1.0 )

inline

Definition at line 38 of file DriftModifierUNR.h.

: a_(a) {}

Member Function Documentation

getDrift() [1/2]

void getDrift ( RealType  tau, const GradType &  qf, PosType &  drift  ) const

finalvirtual

evaluate a drift with a real force

Parameters

tau	timestep
qf	quantum force
drift	output

Implements DriftModifierBase.

Definition at line 20 of file DriftModifierUNR.cpp.

References DriftModifierUNR::a_, qmcplusplus::convertToReal(), qmcplusplus::dot(), and qmcplusplus::sqrt().

Referenced by DriftModifierUNR::getDrifts(), and qmcplusplus::TEST_CASE().

{
  // convert the complex WF gradient to real
  convertToReal(qf, drift);
  RealType vsq = dot(drift, drift);
  RealType sc  = vsq < std::numeric_limits<RealType>::epsilon()
      ? tau
      : ((-1.0 + std::sqrt(1.0 + 2.0 * a_ * tau * vsq)) / (a_ * vsq));
  //Apply the umrigar scaling to drift.
  drift *= sc;
}

getDrift() [2/2]

void getDrift ( RealType  tau, const ComplexType &  qf, ParticleSet::Scalar_t &  drift  ) const

finalvirtual

Implements DriftModifierBase.

Definition at line 32 of file DriftModifierUNR.cpp.

References DriftModifierUNR::a_, qmcplusplus::convertToReal(), and qmcplusplus::sqrt().

{
  // convert the complex WF gradient to real
  convertToReal(qf, drift);
  RealType vsq = drift * drift;
  RealType sc  = vsq < std::numeric_limits<RealType>::epsilon()
      ? tau
      : ((-1.0 + std::sqrt(1.0 + 2.0 * a_ * tau * vsq)) / (a_ * vsq));
  //Apply the umrigar scaling to drift.
  drift *= sc;
}

getDrifts() [1/2]

void getDrifts ( RealType  tau, const std::vector< GradType > &  qf, std::vector< PosType > &  drift  ) const

finalvirtual

Implements DriftModifierBase.

Definition at line 44 of file DriftModifierUNR.cpp.

References DriftModifierUNR::getDrift().

{
  for (int i = 0; i < qf.size(); ++i)
    getDrift(tau, qf[i], drift[i]);
}

getDrifts() [2/2]

void getDrifts ( RealType  tau, const std::vector< ComplexType > &  qf, std::vector< ParticleSet::Scalar_t > &  drift  ) const

finalvirtual

Implements DriftModifierBase.

Definition at line 50 of file DriftModifierUNR.cpp.

References DriftModifierUNR::getDrift().

{
  for (int i = 0; i < qf.size(); ++i)
    getDrift(tau, qf[i], drift[i]);
}

parseXML()

bool parseXML ( xmlNodePtr  cur )

finalvirtual

Reimplemented from DriftModifierBase.

Definition at line 58 of file DriftModifierUNR.cpp.

References DriftModifierUNR::a_, ParameterSet::add(), qmcplusplus::app_log(), and ParameterSet::put().

{
  ParameterSet m_param;
  m_param.add(a_, "drift_UNR_a");
  m_param.put(cur);
  app_log() << "  Set drift_modifier UNR parameter a = " << a_ << std::endl;
  return true;
}

Member Data Documentation

a_

RealType a_

private

JCP1993 Umrigar et eq. (35) "a" parameter is set to 1.0.

Definition at line 42 of file DriftModifierUNR.h.

Referenced by DriftModifierUNR::getDrift(), and DriftModifierUNR::parseXML().

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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/GreenFunctionModifiers/DriftModifierUNR.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCDrivers/GreenFunctionModifiers/DriftModifierUNR.cpp