sc::IntegrationWeight

NAME

sc::IntegrationWeight - An abstract base class for computing grid weights.

SYNOPSIS

#include <integrator.h>

Inherits sc::SavableState.

Inherited by sc::BeckeIntegrationWeight.

Public Member Functions

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.

Protected Member Functions

void fd_w (int icenter, SCVector3 &point, double *fd_grad_w)

Protected Attributes

Ref< Molecule > mol_
double tol_

Additional Inherited Members

Detailed Description

An abstract base class for computing grid weights.

Member Function Documentation

virtual void sc::IntegrationWeight::done () [virtual]

Called when finished with the integration weight object.

Reimplemented in sc::BeckeIntegrationWeight.

virtual void sc::IntegrationWeight::init (const Ref< Molecule > &, doubletolerance) [virtual]

Initialize the integration weight object.

Reimplemented in sc::BeckeIntegrationWeight.

void sc::IntegrationWeight::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::SavableState.

Reimplemented in sc::BeckeIntegrationWeight.

virtual double sc::IntegrationWeight::w (int center, SCVector3 & point,double * grad_w = 0) [pure 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.

Implemented in sc::BeckeIntegrationWeight.

Author

Generated automatically by Doxygen for MPQC from the source code.