diff --git a/src/QMCWaveFunctions/SPOSetT.h b/src/QMCWaveFunctions/SPOSetT.h index a985df0183..95643fd3c5 100644 --- a/src/QMCWaveFunctions/SPOSetT.h +++ b/src/QMCWaveFunctions/SPOSetT.h @@ -193,15 +193,17 @@ class SPOSetT : public QMCTraits * @param norbs number of single-particle orbitals * Ye: I prefer to remove this interface in the future. SPOSet builders need to handle the size correctly. * It doesn't make sense allowing to set the value at any place in the code. + * @TODO make it purely virtual */ - virtual void setOrbitalSetSize(int norbs) = 0; + virtual void setOrbitalSetSize(int norbs){}; /** evaluate the values of this single-particle orbital set * @param P current ParticleSet * @param iat active particle * @param psi values of the SPO + * @TODO make it purely virtual */ - virtual void evaluateValue(const ParticleSet& P, int iat, ValueVector& psi) = 0; + virtual void evaluateValue(const ParticleSet& P, int iat, ValueVector& psi){}; /** evaluate determinant ratios for virtual moves, e.g., sphere move for nonlocalPP * @param VP virtual particle set @@ -245,8 +247,9 @@ class SPOSetT : public QMCTraits * @param psi values of the SPO * @param dpsi gradients of the SPO * @param d2psi laplacians of the SPO + * @TODO make this purely virtual */ - virtual void evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi, GradVector& dpsi, ValueVector& d2psi) = 0; + virtual void evaluateVGL(const ParticleSet& P, int iat, ValueVector& psi, GradVector& dpsi, ValueVector& d2psi){}; /** evaluate the values, gradients and laplacians and spin gradient of this single-particle orbital set * @param P current ParticleSet @@ -393,14 +396,14 @@ class SPOSetT : public QMCTraits * @param[out] logdet determinant matrix to be inverted * @param[out] dlogdet gradients * @param[out] d2logdet laplacians - * + * @TODO make this pure virtual */ virtual void evaluate_notranspose(const ParticleSet& P, int first, int last, ValueMatrix& logdet, GradMatrix& dlogdet, - ValueMatrix& d2logdet) = 0; + ValueMatrix& d2logdet){}; /** evaluate the values, gradients and laplacians of this single-particle orbital for [first,last) particles, including the spin gradient * @param P current ParticleSet @@ -551,8 +554,8 @@ class SPOSetT : public QMCTraits /// return object name const std::string& getName() const { return my_name_; } - /// return class name - virtual std::string getClassName() const = 0; + /// @TODO make this purely virutal return class name + virtual std::string getClassName() const { return ""; }; protected: /// name of the object, unique identifier