sc_TwoBodyThreeCenterDerivInt man page

sc::TwoBodyThreeCenterDerivInt — This is an abstract base type for classes that compute three centers integrals involving two electrons.

Synopsis

#include <tbint.h>

Inherits sc::RefCount.

Public Member Functions

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 nbasis2 () const
Return the number of basis functions on center two.
int nbasis3 () const
Return the number of basis functions on center three.
int nshell () const
Return the number of shells on center one.
int nshell1 () const
Return the number of shells on center one.
int nshell2 () const
Return the number of shells on center two.
int nshell3 () const
Return the number of shells on center three.
Ref< GaussianBasisSet > basis ()
Return the basis set on center one.
Ref< GaussianBasisSet > basis1 ()
Return the basis set on center one.
Ref< GaussianBasisSet > basis2 ()
Return the basis set on center two.
Ref< GaussianBasisSet > basis3 ()
Return the basis set on center three.
const double * buffer () const
The computed shell integrals will be put in the buffer returned by this member.
virtual void compute_shell (int, int, int, DerivCenters &)=0
Given for shell indices, this will cause the integral buffer to be filled in.
virtual int log2_shell_bound (int=-1, int=-1, int=-1)=0
Return log base 2 of the maximum magnitude of any integral in a shell block.

Protected Member Functions

TwoBodyThreeCenterDerivInt (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3)

Protected Attributes

Integral * integral_

Ref< GaussianBasisSet > bs1_

Ref< GaussianBasisSet > bs2_

Ref< GaussianBasisSet > bs3_

double * buffer_

Detailed Description

This is an abstract base type for classes that compute three centers integrals involving two electrons.

Member Function Documentation

virtual void sc::TwoBodyThreeCenterDerivInt::compute_shell (int, int, int, DerivCenters &) [pure virtual]

Given for shell indices, this will cause the integral buffer to be filled in.

virtual int sc::TwoBodyThreeCenterDerivInt::log2_shell_bound (int = -1, int = -1, int = -1) [pure virtual]

Return log base 2 of the maximum magnitude of any integral in a shell block. An index of -1 for any argument indicates any shell.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC