sc::IntegrationWeight - An abstract base class for computing grid weights.

Author

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                         sc::IntegrationWeight(3)

Detailed Description

       An abstract base class for computing grid weights.

Member Function Documentation

voidsc::IntegrationWeight::save_data_state(StateOut&)[virtual]
       Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR
       initializes them. This must be implemented by the derived class if the class has data.

       Reimplemented from sc::SavableState.

       Reimplemented in sc::BeckeIntegrationWeight.

   virtualdoublesc::IntegrationWeight::w(intcenter,SCVector3&point,double*grad_w=0)[purevirtual]
       Computes the weight for a given center at a given point in space. Derivatives of the weigth with respect
       to nuclear coordinates are optionally returned in grad_w. This must be called after init, but before
       done. It must also be thread-safe.

       Implemented in sc::BeckeIntegrationWeight.

Name

       sc::IntegrationWeight - An abstract base class for computing grid weights.

Synopsis

       #include <integrator.h>

       Inherits sc::SavableState.

       Inherited by sc::BeckeIntegrationWeight.

   PublicMemberFunctionsIntegrationWeight (const Ref< KeyVal > &)
       IntegrationWeight (StateIn &)
       void save_data_state (StateOut &)
           Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR
           initializes them.
       void test (int icenter, SCVector3 &point)
       void test ()
       virtual void init (const Ref< Molecule > &, double tolerance)
           Initialize the integration weight object.
       virtual void done ()
           Called when finished with the integration weight object.
       virtual double w (int center, SCVector3 &point, double *grad_w=0)=0
           Computes the weight for a given center at a given point in space.

   ProtectedMemberFunctions
       void fd_w (int icenter, SCVector3 &point, double *fd_grad_w)

   ProtectedAttributesRef< Molecule > mol_
       double tol_AdditionalInheritedMembers