| sc::BeckeIntegrationWeight(3) | MPQC | sc::BeckeIntegrationWeight(3) |
sc::BeckeIntegrationWeight - Implements Becke's integration weight scheme.
#include <integrator.h>
Inherits sc::IntegrationWeight.
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.
Implements Becke's integration weight scheme.
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.
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.
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| Sun Oct 4 2020 | Version 2.3.1 |