sc::IntegrationWeight Class Reference
An abstract base class for computing grid weights. More...
#include <integrator.h>
Inheritance diagram for sc::IntegrationWeight:
Public Methods | |
| IntegrationWeight () | |
| IntegrationWeight (const Ref< KeyVal > &) | |
| IntegrationWeight (StateIn &) | |
| ~IntegrationWeight () | |
| 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. More... | |
| void | test (int icenter, SCVector3 &point) |
| void | test () |
| virtual void | init (const Ref< Molecule > &, double tolerance) |
| Initialize the integration weight object. | |
| virtual void | done () |
| Called when finished with the integration weight object. | |
| virtual double | w (int center, SCVector3 &point, double *grad_w=0)=0 |
| Computes the weight for a given center at a given point in space. More... | |
Protected Methods | |
| void | fd_w (int icenter, SCVector3 &point, double *fd_grad_w) |
Protected Attributes | |
| Ref< Molecule > | mol_ |
| double | tol_ |
Detailed Description
An abstract base class for computing grid weights.
Member Function Documentation
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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::SavableState. Reimplemented in sc::BeckeIntegrationWeight. |
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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. Implemented in sc::BeckeIntegrationWeight. |
The documentation for this class was generated from the following file:
Generated at Fri Jan 10 08:15:14 2003 for MPQC 2.1.3 using the documentation package Doxygen 1.2.14.