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

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

       Implements Becke's integration weight scheme.

voidsc::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.

   doublesc::BeckeIntegrationWeight::w(intcenter,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.

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

       #include <integrator.h>

       Inherits sc::IntegrationWeight.

   PublicMemberFunctionsBeckeIntegrationWeight (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.

   AdditionalInheritedMembers