Manual Reference Pages - SC_BECKEINTEGRATIONWEIGHT (3)
sc::BeckeIntegrationWeight - Implements Beckes integration weight scheme.
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.
Additional Inherited Members
Implements Beckes 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.
Generated automatically by Doxygen for MPQC from the source code.
|Version 2.3.1 ||SC::BECKEINTEGRATIONWEIGHT (3) ||Sun Apr 3 2016 |
Visit the GSP FreeBSD Man Page Interface.
Output converted with manServer 1.07.