sc_TwoBodyInt (3) - Linux Manuals

NAME

sc::TwoBodyInt -

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

SYNOPSIS

#include <tbint.h>

Inherits sc::RefCount.

Inherited by sc::TwoBodyIntCCA, sc::TwoBodyIntCints, and sc::TwoBodyIntV3.

Public Types

enum tbint_type { eri = 0, r12 = 1, r12t1 = 2, r12t2 = 3 }
Types of two-body integrals that TwoBodyInt understands: eri stands for electron repulsion integral, r12 stands for integrals of r12 operator, r12t1 and r12t2 are integrals of [r12,T1] and [r12,T2] operators.

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 nbasis4 () const
Return the number of basis functions on center four.
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.
int nshell4 () const
Return the number of shells on center four.
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.
Ref< GaussianBasisSet > basis4 ()
Return the basis set on center four.
virtual const double * buffer (tbint_type type=eri) const
The computed shell integrals will be put in the buffer returned by this member.
virtual void compute_shell (int, int, int, int)=0
Given four shell indices, integrals will be computed and placed in the buffer.
virtual int log2_shell_bound (int=-1, int=-1, int=-1, int=-1)=0
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell.
virtual int redundant () const
If redundant is true, then keep redundant integrals in the buffer.
virtual void set_redundant (int i)
See redundant().
virtual void set_integral_storage (size_t storage)
This storage is used to cache computed integrals.
Integral * integral () const
Return the integral factory that was used to create this object.

Static Public Attributes

static const int num_tbint_types = 4
The total number of such types.

Protected Member Functions

TwoBodyInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2, const Ref< GaussianBasisSet > &bs3, const Ref< GaussianBasisSet > &bs4)

Protected Attributes

Integral * integral_

Ref< GaussianBasisSet > bs1_

Ref< GaussianBasisSet > bs2_

Ref< GaussianBasisSet > bs3_

Ref< GaussianBasisSet > bs4_

double * buffer_

int redundant_

Detailed Description

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

Member Function Documentation

virtual const double* sc::TwoBodyInt::buffer (tbint_type type = eri) const [virtual]

The computed shell integrals will be put in the buffer returned by this member. Some TwoBodyInt specializations have more than one buffer: The type arguments selects which buffer is returned. If the requested type is not supported, then 0 is returned.

Reimplemented in sc::TwoBodyIntCints.

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

virtual void sc::TwoBodyInt::compute_shell (int, int, int, int) [pure virtual]

Given four shell indices, integrals will be computed and placed in the buffer. The first two indices correspond to electron 1 and the second two indices correspond to electron 2.

Implemented in sc::TwoBodyIntCints, sc::TwoBodyIntCCA, and sc::TwoBodyIntV3.

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

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

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

Implemented in sc::TwoBodyIntCints, sc::TwoBodyIntCCA, and sc::TwoBodyIntV3.

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

virtual int sc::TwoBodyInt::redundant () const [inline, virtual]

If redundant is true, then keep redundant integrals in the buffer. The default is true.

Reimplemented in sc::TwoBodyIntCCA.

Author

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