NAME

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

SYNOPSIS

       #include <integrator.h>

       Inherits sc::SavableState.

       Inherited by sc::BeckeIntegrationWeight.

   Public Member Functions
       IntegrationWeight (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.

   Protected Member Functions
       void fd_w (int icenter, SCVector3 &point, double *fd_grad_w)

   Protected Attributes
       Ref< Molecule > mol_
       double tol_

   Additional Inherited Members

Detailed Description

       An abstract base class for computing grid weights.

Member Function Documentation

   void sc::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.

   virtual double sc::IntegrationWeight::w (int center, SCVector3 & point, double * grad_w = 0)
       [pure virtual]
       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.

Author

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