Implements Becke's integration weight scheme. More...
#include <integrator.h>
Inheritance diagram for sc::BeckeIntegrationWeight:
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.
The documentation for this class was generated from the following file: