CuspCorrection Class Reference

Formulas for applying the cusp correction. More...

Collaboration diagram for CuspCorrection:

Public Member Functions
RealType	Rr (RealType r) const
RealType	pr (RealType r) const
RealType	dpr (RealType r) const
RealType	d2pr (RealType r) const
	CuspCorrection (const CuspCorrectionParameters &param)

Public Attributes
CuspCorrectionParameters	cparam

Private Types
using	RealType = QMCTraits::RealType

Detailed Description

Formulas for applying the cusp correction.

Definition at line 62 of file CuspCorrection.h.

Member Typedef Documentation

RealType

using RealType = QMCTraits::RealType

private

Definition at line 64 of file CuspCorrection.h.

Constructor & Destructor Documentation

CuspCorrection()

CuspCorrection ( const CuspCorrectionParameters &  param )

inline

Definition at line 87 of file CuspCorrection.h.

: cparam(param) {}

Member Function Documentation

d2pr()

RealType d2pr ( RealType  r ) const

inline

Definition at line 81 of file CuspCorrection.h.

References CuspCorrectionParameters::alpha, and CuspCorrection::cparam.

Referenced by qmcplusplus::getCurrentLocalEnergy().

  {
    auto& alpha = cparam.alpha;
    return 2.0 * alpha[2] + 6.0 * alpha[3] * r + 12.0 * alpha[4] * r * r;
  }

dpr()

RealType dpr ( RealType  r ) const

inline

Definition at line 75 of file CuspCorrection.h.

References CuspCorrectionParameters::alpha, and CuspCorrection::cparam.

Referenced by qmcplusplus::getCurrentLocalEnergy().

  {
    auto& alpha = cparam.alpha;
    return alpha[1] + 2.0 * alpha[2] * r + 3.0 * alpha[3] * r * r + 4.0 * alpha[4] * r * r * r;
  }

pr()

RealType pr ( RealType  r ) const

inline

Definition at line 69 of file CuspCorrection.h.

References CuspCorrectionParameters::alpha, and CuspCorrection::cparam.

Referenced by CuspCorrection::Rr().

  {
    auto& alpha = cparam.alpha;
    return alpha[0] + alpha[1] * r + alpha[2] * r * r + alpha[3] * r * r * r + alpha[4] * r * r * r * r;
  }

Rr()

RealType Rr ( RealType  r ) const

inline

Definition at line 67 of file CuspCorrection.h.

References CuspCorrection::cparam, qmcplusplus::exp(), CuspCorrection::pr(), and CuspCorrectionParameters::sg.

Referenced by qmcplusplus::getCurrentLocalEnergy(), and qmcplusplus::phiBar().

{ return cparam.sg * std::exp(pr(r)); }

Member Data Documentation

cparam

CuspCorrectionParameters cparam

Definition at line 89 of file CuspCorrection.h.

Referenced by CuspCorrection::d2pr(), CuspCorrection::dpr(), qmcplusplus::evaluateForPhi0Body(), qmcplusplus::generateCuspInfo(), qmcplusplus::minimizeForPhiAtZero(), qmcplusplus::minimizeForRc(), qmcplusplus::phiBar(), CuspCorrection::pr(), and CuspCorrection::Rr().

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/LCAO/CuspCorrection.h