sc::twobodytwocenterint(3)
NAME
sc::TwoBodyTwoCenterInt - This is an abstract base type for classes
that compute integrals involving two electrons in two Gaussian
functions.
SYNOPSIS
#include <tbint.h> Inherits sc::RefCount. Inherited by sc::TwoBodyTwoCenterIntV3. 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.
Author
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