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sc::BeckeIntegrationWeight Class Reference Implements Becke's integration weight scheme. More... #include <integrator.h> Inheritance diagram for sc::BeckeIntegrationWeight: [legend]Collaboration diagram for sc::BeckeIntegrationWeight: [legend]List of all members. Public Methods   BeckeIntegrationWeight ()   BeckeIntegrationWeight (const Ref< KeyVal > &)   BeckeIntegrationWeight (StateIn &)   ~BeckeIntegrationWeight () 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. More... 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. More... 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. The documentation for this class was generated from the following file: integrator.h