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sc::DerivCenters(3)		     MPQC		   sc::DerivCenters(3)

NAME
       sc::DerivCenters	- DerivCenters keeps track the centers that
       derivatives are taken with respect to.

SYNOPSIS
       #include	<dercent.h>

   Public Member Functions
       DerivCenters ()
	   Construct a new, empty DerivCenters object.

       Routines	to Modify DerivCenters

	   void	clear ()
	       Clear the list of centers.
	   void	add_center (int	center,	const Ref< GaussianBasisSet > &bs, int
	       shell)
	       Add a center using a basis set and the shell number.
	   void	add_center (int	center,	int atom)
	       Add a center using the atom number.
	   void	add_omitted (int center, const Ref< GaussianBasisSet > &bs,
	       int shell)
	       Add the omitted center using a basis set	and the	shell number.
	   void	add_omitted (int center, int atom)
	       Add the omitted center using the	atom number.

       Routines	to Query DerivCenters

	   int n () const
	       The number of centers for which derivatives have	been computed.
	   int center (int i) const
	   int atom (int i) const
	   int has_omitted_center () const
	   int omitted_center () const
	   int omitted_atom () const

Detailed Description
       DerivCenters keeps track	the centers that derivatives are taken with
       respect to.

Member Function	Documentation
   void	sc::DerivCenters::add_center (int center, const	Ref< GaussianBasisSet
       > & bs, int shell)
       Add a center using a basis set and the shell number.

       Parameters:
	   center The center number (between 0 and 3 inclusive).
	   bs The basis	set for	this center.
	   shell The shell number for this center.

   void	sc::DerivCenters::add_center (int center, int atom)
       Add a center using the atom number.

       Parameters:
	   center The center number (between 0 and 3 inclusive).
	   atom	The center within a GaussianBasisSet.

   void	sc::DerivCenters::add_omitted (int center, const Ref< GaussianBasisSet
       > & bs, int shell)
       Add the omitted center using a basis set	and the	shell number.

       Parameters:
	   center The center number (between 0 and 3 inclusive).
	   bs The basis	set for	this center.
	   shell The shell number for this center.

   void	sc::DerivCenters::add_omitted (int center, int atom)
       Add the omitted center using the	atom number.

       Parameters:
	   center The center number (between 0 and 3 inclusive).
	   atom	The center within a GaussianBasisSet.

   int sc::DerivCenters::atom (int i) const [inline]
       Parameters:
	   i The computed center index (between	0 and n() - 1, inclusive).

       Returns:
	   The atom number.

       Referenced by sc::LocalTBGrad< T	>::run().

   int sc::DerivCenters::center	(int i)	const [inline]
       Parameters:
	   i The computed center index (between	0 and n() - 1, inclusive).

       Returns:
	   The center number (between 0	and 3, inclusive).

   int sc::DerivCenters::has_omitted_center () const [inline]
       Returns:
	   1 if	there is an omitted center, otherwise 0.

   int sc::DerivCenters::omitted_atom () const [inline]
       Returns:
	   The atom that is omitted from the integral buffer.

       Referenced by sc::LocalTBGrad< T	>::run().

   int sc::DerivCenters::omitted_center	() const [inline]
       Returns:
	   The center for which	integrals where	not computed.

Author
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Sun Aug	30 2020		   sc::DerivCenters(3)

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

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