NAME

       sc::BeckeIntegrationWeight - Implements Becke's integration weight scheme.

SYNOPSIS

       #include <integrator.h>

       Inherits sc::IntegrationWeight.

   Public Member Functions
       BeckeIntegrationWeight (const Ref< KeyVal > &)
       BeckeIntegrationWeight (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 init (const Ref< Molecule > &, double tolerance)
           Initialize the integration weight object.
       void done ()
           Called when finished with the integration weight object.
       double w (int center, SCVector3 &point, double *grad_w=0)
           Computes the weight for a given center at a given point in space.

   Additional Inherited Members

Detailed Description

       Implements Becke's integration weight scheme.

Member Function Documentation

   void sc::BeckeIntegrationWeight::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::IntegrationWeight.

   double sc::BeckeIntegrationWeight::w (int center, SCVector3 & point, double * grad_w = 0)
       [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.

       Implements sc::IntegrationWeight.

Author

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