sc::beckeintegrationweight(3)
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.
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
- Generated automatically by Doxygen for MPQC from the source code.