sc::integrationweight(3)
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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