Collaboration diagram for OneMolecularOrbital:

Public Member Functions
RealType	phi (RealType r)

void	phi_vgl (RealType r, RealType &val, GradType &grad, RealType &lap)

	OneMolecularOrbital (ParticleSet targetP, ParticleSet sourceP, SPOSetPtr Phi)

void	changeOrbital (int centerIdx, int orbIdx)

Private Types
using	RealType = QMCTraits::RealType

using	ValueType = QMCTraits::ValueType

using	GradType = QMCTraits::GradType

using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

using	GradVector = OrbitalSetTraits< ValueType >::GradVector

using	SPOSetPtr = SPOSet *

Private Attributes
ValueVector	val1
	Temporary storage for real wavefunction values. More...

GradVector	grad1

ValueVector	lap1

ParticleSet *	targetPtcl
	target ParticleSet More...

ParticleSet *	sourcePtcl
	source ParticleSet More...

int	curOrb
	Index of orbital. More...

int	curCenter
	Index of atomic center. More...

SPOSetPtr	Psi1

Detailed Description

Definition at line 29 of file CuspCorrectionConstruction.h.

Member Typedef Documentation

◆ GradType

using GradType = QMCTraits::GradType

private

Definition at line 33 of file CuspCorrectionConstruction.h.

◆ GradVector

using GradVector = OrbitalSetTraits<ValueType>::GradVector

private

Definition at line 35 of file CuspCorrectionConstruction.h.

◆ RealType

using RealType = QMCTraits::RealType

private

Definition at line 31 of file CuspCorrectionConstruction.h.

◆ SPOSetPtr

using SPOSetPtr = SPOSet*

private

Definition at line 36 of file CuspCorrectionConstruction.h.

◆ ValueType

using ValueType = QMCTraits::ValueType

private

Definition at line 32 of file CuspCorrectionConstruction.h.

◆ ValueVector

using ValueVector = OrbitalSetTraits<ValueType>::ValueVector

private

Definition at line 34 of file CuspCorrectionConstruction.h.

Constructor & Destructor Documentation

◆ OneMolecularOrbital()

OneMolecularOrbital	(	ParticleSet *	targetP,
		ParticleSet *	sourceP,
		SPOSetPtr	Phi
	)

inline

Definition at line 65 of file CuspCorrectionConstruction.h.

References SPOSet::getOrbitalSetSize(), OneMolecularOrbital::grad1, OneMolecularOrbital::lap1, OneMolecularOrbital::Psi1, and OneMolecularOrbital::val1.

       : targetPtcl(targetP), sourcePtcl(sourceP), curOrb(0), curCenter(0)
   {
     Psi1     = Phi;
     int norb = Psi1->getOrbitalSetSize();
     val1.resize(norb);
     grad1.resize(norb);
     lap1.resize(norb);
   }

Member Function Documentation

◆ changeOrbital()

void changeOrbital	(	int	centerIdx,
		int	orbIdx
	)

inline

Definition at line 75 of file CuspCorrectionConstruction.h.

References OneMolecularOrbital::curCenter, and OneMolecularOrbital::curOrb.

Referenced by qmcplusplus::computeRadialPhiBar(), and qmcplusplus::generateCuspInfo().

   {
     curCenter = centerIdx;
     curOrb    = orbIdx;
   }

◆ phi()

RealType phi ( RealType r )

inline

Definition at line 39 of file CuspCorrectionConstruction.h.

References OneMolecularOrbital::curCenter, OneMolecularOrbital::curOrb, SPOSet::evaluateValue(), ParticleSet::makeMove(), OneMolecularOrbital::Psi1, ParticleSet::R, OneMolecularOrbital::sourcePtcl, OneMolecularOrbital::targetPtcl, and OneMolecularOrbital::val1.

Referenced by qmcplusplus::generateCuspInfo(), qmcplusplus::minimizeForRc(), and qmcplusplus::phiBar().

   {
     TinyVector<RealType, 3> dr = 0;
     dr[0]                      = r;
 
     targetPtcl->R[0] = sourcePtcl->R[curCenter];
     targetPtcl->makeMove(0, dr);
     Psi1->evaluateValue(*targetPtcl, 0, val1);
 
     return val1[curOrb];
   }

◆ phi_vgl()

void phi_vgl	(	RealType	r,
		RealType &	val,
		GradType &	grad,
		RealType &	lap
	)

inline

Definition at line 51 of file CuspCorrectionConstruction.h.

References OneMolecularOrbital::curCenter, OneMolecularOrbital::curOrb, SPOSet::evaluateVGL(), OneMolecularOrbital::grad1, OneMolecularOrbital::lap1, ParticleSet::makeMove(), OneMolecularOrbital::Psi1, ParticleSet::R, OneMolecularOrbital::sourcePtcl, OneMolecularOrbital::targetPtcl, and OneMolecularOrbital::val1.

Referenced by qmcplusplus::getCurrentLocalEnergy(), qmcplusplus::getOriginalLocalEnergy(), and qmcplusplus::minimizeForPhiAtZero().

   {
     TinyVector<RealType, 3> dr = 0;
     dr[0]                      = r;
 
     targetPtcl->R[0] = sourcePtcl->R[curCenter];
     targetPtcl->makeMove(0, dr);
     Psi1->evaluateVGL(*targetPtcl, 0, val1, grad1, lap1);
 
     val  = val1[curOrb];
     grad = grad1[curOrb];
     lap  = lap1[curOrb];
   }