13 #ifndef QMCPLUSPLUS_FAKESPO_H 14 #define QMCPLUSPLUS_FAKESPO_H 36 std::unique_ptr<SPOSet>
makeClone()
const override;
base class for Single-particle orbital sets
helper functions for EinsplineSetBuilder
void evaluateValue(const ParticleSet &P, int iat, ValueVector &psi) override
evaluate the values of this single-particle orbital set
std::string getClassName() const override
return class name
OrbitalSetTraits< ValueType >::ValueMatrix ValueMatrix
void setOrbitalSetSize(int norbs) override
set the OrbitalSetSize
OrbitalSetTraits< ValueType >::ValueVector ValueVector
OrbitalSetTraits< ValueType >::GradMatrix GradMatrix
Specialized paritlce class for atomistic simulations.
std::unique_ptr< SPOSet > makeClone() const override
make a clone of itself every derived class must implement this to have threading working correctly...
void evaluateVGL(const ParticleSet &P, int iat, ValueVector &psi, GradVector &dpsi, ValueVector &d2psi) override
evaluate the values, gradients and laplacians of this single-particle orbital set ...
OrbitalSetTraits< ValueType >::GradVector GradVector
void evaluate_notranspose(const ParticleSet &P, int first, int last, ValueMatrix &logdet, GradMatrix &dlogdet, ValueMatrix &d2logdet) override
evaluate the values, gradients and laplacians of this single-particle orbital for [first...