CuspCorrectionConstruction.h File Reference

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Classes
class	OneMolecularOrbital

Namespaces
	qmcplusplus
	helper functions for EinsplineSetBuilder

Typedefs
using	ValueVector = OrbitalSetTraits< ValueType >::ValueVector

Functions
void	broadcastCuspInfo (CuspCorrectionParameters &param, Communicate &Comm, int root)
	Broadcast cusp correction parameters. More...
bool	readCuspInfo (const std::string &cuspInfoFile, const std::string &objectName, int OrbitalSetSize, Matrix< CuspCorrectionParameters > &info)
	Read cusp correction parameters from XML file. More...
void	saveCusp (const std::string &filename, const Matrix< CuspCorrectionParameters > &info, const std::string &id)
	save cusp correction info to a file. More...
void	splitPhiEta (int center, const std::vector< bool > &corrCenter, LCAOrbitalSet &phi, LCAOrbitalSet &eta)
	Divide molecular orbital into atomic S-orbitals on this center (phi), and everything else (eta). More...
void	removeSTypeOrbitals (const std::vector< bool > &corrCenter, LCAOrbitalSet &Phi)
	Remove S atomic orbitals from all molecular orbitals on all centers. More...
void	computeRadialPhiBar (ParticleSet *targetP, ParticleSet *sourceP, int curOrb_, int curCenter_, SPOSet *Phi, Vector< QMCTraits::RealType > &xgrid, Vector< QMCTraits::RealType > &rad_orb, const CuspCorrectionParameters &data)
	Compute the radial part of the corrected wavefunction. More...
RealType	getOneIdealLocalEnergy (RealType r, RealType Z, RealType beta0)
	Ideal local energy at one point. More...
void	getIdealLocalEnergy (const ValueVector &pos, RealType Z, RealType Rc, RealType ELorigAtRc, ValueVector &ELideal)
	Ideal local energy at a vector of points. More...
void	evalX (RealType valRc, GradType gradRc, ValueType lapRc, RealType Rc, RealType Z, RealType C, RealType valAtZero, RealType eta0, TinyVector< ValueType, 5 > &X)
	Evaluate various orbital quantities that enter as constraints on the correction. More...
void	X2alpha (const TinyVector< ValueType, 5 > &X, RealType Rc, TinyVector< ValueType, 5 > &alpha)
	Convert constraints to polynomial parameters. More...
RealType	getZeff (RealType Z, RealType etaAtZero, RealType phiBarAtZero)
	Effective nuclear charge to keep effective local energy finite at zero. More...
RealType	phiBar (const CuspCorrection &cusp, RealType r, OneMolecularOrbital &phiMO)
void	getCurrentLocalEnergy (const ValueVector &pos, RealType Zeff, RealType Rc, RealType originalELatRc, CuspCorrection &cusp, OneMolecularOrbital &phiMO, ValueVector &ELcurr)
	Compute effective local energy at vector of points. More...
RealType	getOriginalLocalEnergy (const ValueVector &pos, RealType Zeff, RealType Rc, OneMolecularOrbital &phiMO, ValueVector &Elorig)
	Local energy from uncorrected orbital. More...
RealType	getELchi2 (const ValueVector &ELcurr, const ValueVector &ELideal)
	Sum of squares difference between the current and ideal local energies This is the objective function to be minimized. More...
RealType	minimizeForPhiAtZero (CuspCorrection &cusp, OneMolecularOrbital &phiMO, RealType Z, RealType eta0, ValueVector &pos, ValueVector &ELcurr, ValueVector &ELideal, RealType start_phi0)
	Minimize chi2 with respect to phi at zero for a fixed Rc. More...
void	minimizeForRc (CuspCorrection &cusp, OneMolecularOrbital &phiMO, RealType Z, RealType Rc_init, RealType Rc_max, RealType eta0, ValueVector &pos, ValueVector &ELcurr, ValueVector &ELideal)
	Minimize chi2 with respect to Rc and phi at zero. More...
void	applyCuspCorrection (const Matrix< CuspCorrectionParameters > &info, ParticleSet &targetPtcl, ParticleSet &sourcePtcl, LCAOrbitalSet &lcao, SoaCuspCorrection &cusp, const std::string &id)
void	generateCuspInfo (Matrix< CuspCorrectionParameters > &info, const ParticleSet &targetPtcl, const ParticleSet &sourcePtcl, const LCAOrbitalSet &lcao, const std::string &id, Communicate &Comm)