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
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