sc::BeckeIntegrationWeight(3)

NAME
sc::BeckeIntegrationWeight -

Implements Becke's integration weight scheme'.

SYNOPSIS

#include <integrator.h>

Inherits sc::IntegrationWeight'.

  Public Member Functions
BeckeIntegrationWeight (const Ref< KeyVal > &)
BeckeIntegrationWeight (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 init (const Ref< Molecule > &, double tolerance)
Initialize the integration weight object'.
void done ()
Called when finished with the integration weight object'.
double w (int center, SCVector3 &point, double *grad_w=0)
Computes the weight for a given center at a given point in space'.

Detailed Description

Implements Becke's integration weight scheme'.

Member Function Documentation

  void sc::BeckeIntegrationWeight::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::IntegrationWeight'.

  double sc::BeckeIntegrationWeight::w (intcenter, SCVector3 &point, double *grad_w = 0) [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'.

Implements sc::IntegrationWeight'.

Author

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