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sc::TwoBodyTwoCenterInt Class Reference

This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions. More...

`#include <tbint.h>`

Inheritance diagram for sc::TwoBodyTwoCenterInt:

List of all members.

## 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 | 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.
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.
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)=0
| Given four shell indices, integrals will be computed and placed in the buffer.
virtual int | log2_shell_bound (int=-1, int=-1)=0
| Return log base 2 of the maximum magnitude of any integral in a shell block obtained from compute_shell.
int | redundant () const
| If redundant is true, then keep redundant integrals in the buffer.
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

| TwoBodyTwoCenterInt (Integral *integral, const Ref< GaussianBasisSet > &bs1, const Ref< GaussianBasisSet > &bs2)

## Protected Attributes

Integral * | integral_
Ref< GaussianBasisSet > | bs1_
Ref< GaussianBasisSet > | bs2_
double * | buffer_
int | redundant_

## Detailed Description

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

## Member Function Documentation

virtual const double* sc::TwoBodyTwoCenterInt::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.

virtual void sc::TwoBodyTwoCenterInt::compute_shell | ( | int | ,
|  | int |
| ) |  | `[pure virtual]`

Given four shell indices, integrals will be computed and placed in the buffer.

The first index corresponds to electron 1 and the second index corresponds to electron 2.

Implemented in sc::TwoBodyTwoCenterIntV3.

virtual int sc::TwoBodyTwoCenterInt::log2_shell_bound | ( | 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::TwoBodyTwoCenterIntV3.

int sc::TwoBodyTwoCenterInt::redundant | ( |  | ) | const`[inline]`

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

The default is true.

The documentation for this class was generated from the following file:

- tbint.h