table of contents
sc::IntegrationWeight(3) | MPQC | 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_
Additional Inherited Members¶
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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Sun Oct 4 2020 | Version 2.3.1 |