Skip site navigation (1)Skip section navigation (2)

FreeBSD Manual Pages

  
 
  

home | help
sc::OneBodyOneCenterDerivInt(3)	     MPQC      sc::OneBodyOneCenterDerivInt(3)

NAME
       sc::OneBodyOneCenterDerivInt - OneBodyOneCenterDerivInt is an abstract
       base class for objects that compute one body derivative integrals on a
       single center.

SYNOPSIS
       #include	<obint.h>

       Inherits	sc::RefCount.

   Public Member Functions
       OneBodyOneCenterDerivInt	(Integral *, const Ref<	GaussianBasisSet > &b)
       int nbasis () const
	   Return the number of	basis functions	on center one.
       int nbasis1 () const
	   Return the number of	basis functions	on center one.
       int nshell () const
	   Return the number of	shells on center one.
       int nshell1 () const
	   Return the number of	shells on center one.
       Ref< GaussianBasisSet > basis ()
	   Return the basis set	on center one.
       Ref< GaussianBasisSet > basis1 ()
	   Return the basis set	on center one.
       const double * buffer ()	const
	   The computed	shell integrals	will be	put in the buffer returned by
	   this	member.
       virtual void compute_shell (int ish, DerivCenters &)=0
	   Compute the derivative integrals and	place the result in the	buffer
	   returned by buffer().
       virtual void compute_shell (int ish, int	center)=0
	   Compute the derivative integrals with respect to the	given center
	   and place the result	in the buffer returned by buffer().

   Protected Attributes
       Integral	* integral_
       Ref< GaussianBasisSet > bs1
       double *	buffer_

   Additional Inherited	Members
Detailed Description
       OneBodyOneCenterDerivInt	is an abstract base class for objects that
       compute one body	derivative integrals on	a single center.

Member Function	Documentation
   const double* sc::OneBodyOneCenterDerivInt::buffer () const
       The computed shell integrals will be put	in the buffer returned by this
       member.

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

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

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

Want to link to this manual page? Use this URL:
<https://www.freebsd.org/cgi/man.cgi?query=sc_OneBodyOneCenterDerivInt&sektion=3&manpath=FreeBSD+13.0-RELEASE+and+Ports>

home | help