| sc::IntegrationWeight(3) | MPQC | sc::IntegrationWeight(3) |
sc::IntegrationWeight - An abstract base class for computing grid weights.
#include <integrator.h>
Inherits sc::SavableState.
Inherited by sc::BeckeIntegrationWeight.
IntegrationWeight (const Ref< KeyVal >
&)
IntegrationWeight (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 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.
void fd_w (int icenter, SCVector3 &point,
double *fd_grad_w)
Ref< Molecule > mol_
double tol_
An abstract base class for computing grid weights.
Called when finished with the integration weight object.
Reimplemented in sc::BeckeIntegrationWeight.
Initialize the integration weight object.
Reimplemented in sc::BeckeIntegrationWeight.
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.
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.
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| Fri Dec 2 2022 | Version 2.3.1 |