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_
Detailed Description
An abstract base class for computing grid weights.
Member Function Documentation
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
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