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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
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Thu Dec	2 2021	      sc::IntegrationWeight(3)

NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author

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