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| bool | readCuspInfo (const std::string &cuspInfoFile, const std::string &objectName, int OrbitalSetSize, Matrix< CuspCorrectionParameters > &info) |
| | Read cusp correction parameters from XML file. More...
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| void | saveCusp (const std::string &filename, const Matrix< CuspCorrectionParameters > &info, const std::string &id) |
| | save cusp correction info to a file. More...
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| void | broadcastCuspInfo (CuspCorrectionParameters ¶m, Communicate &Comm, int root) |
| | Broadcast cusp correction parameters. More...
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| 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...
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| void | removeSTypeOrbitals (const std::vector< bool > &corrCenter, LCAOrbitalSet &Phi) |
| | Remove S atomic orbitals from all molecular orbitals on all centers. More...
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| 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...
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| RealType | getOneIdealLocalEnergy (RealType r, RealType Z, RealType beta0) |
| | Ideal local energy at one point. More...
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| void | getIdealLocalEnergy (const ValueVector &pos, RealType Z, RealType Rc, RealType ELorigAtRc, ValueVector &ELideal) |
| | Ideal local energy at a vector of points. More...
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| 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...
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| void | X2alpha (const TinyVector< ValueType, 5 > &X, RealType Rc, TinyVector< ValueType, 5 > &alpha) |
| | Convert constraints to polynomial parameters. More...
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| RealType | getZeff (RealType Z, RealType etaAtZero, RealType phiBarAtZero) |
| | Effective nuclear charge to keep effective local energy finite at zero. More...
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| RealType | phiBar (const CuspCorrection &cusp, RealType r, OneMolecularOrbital &phiMO) |
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| 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...
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| RealType | getOriginalLocalEnergy (const ValueVector &pos, RealType Zeff, RealType Rc, OneMolecularOrbital &phiMO, ValueVector &Elorig) |
| | Local energy from uncorrected orbital. More...
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| 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...
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| RealType | evaluateForPhi0Body (RealType phi0, ValueVector &pos, ValueVector &ELcurr, ValueVector &ELideal, CuspCorrection &cusp, OneMolecularOrbital &phiMO, ValGradLap phiAtRc, RealType etaAtZero, RealType ELorigAtRc, RealType Z) |
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| 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...
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| 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...
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| void | applyCuspCorrection (const Matrix< CuspCorrectionParameters > &info, ParticleSet &targetPtcl, ParticleSet &sourcePtcl, LCAOrbitalSet &lcao, SoaCuspCorrection &cusp, const std::string &id) |
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| void | generateCuspInfo (Matrix< CuspCorrectionParameters > &info, const ParticleSet &targetPtcl, const ParticleSet &sourcePtcl, const LCAOrbitalSet &lcao, const std::string &id, Communicate &Comm) |
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Include dependency graph for CuspCorrectionConstruction.cpp:
1.8.14