sc::TwoBodyIntCints - This implements electron repulsion integrals in the IntCints library.
Contents
Detailed Description
This implements electron repulsion integrals in the IntCints library.
Member Function Documentation
constdouble*sc::TwoBodyIntCints::buffer(tbint_typetype)const[inline],[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 from sc::TwoBodyInt.
voidsc::TwoBodyIntCints::compute_shell(int,int,int,int)[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.
Implements sc::TwoBodyInt.
intsc::TwoBodyIntCints::log2_shell_bound(int,int,int,int)[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.
Implements sc::TwoBodyInt.
Name
sc::TwoBodyIntCints - This implements electron repulsion integrals in the IntCints library.
Synopsis
#include <tbintcints.h>
Inherits sc::TwoBodyInt.
PublicMemberFunctionsTwoBodyIntCints (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet >
&b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, tbinteval
int2etype)
int log2_shell_bound (int, int, int, int)
Return log base 2 of the maximum magnitude of any integral in a shell block obtained from
compute_shell.
void compute_shell (int, int, int, int)
Given four shell indices, integrals will be computed and placed in the buffer.
size_t used_storage () const
void set_integral_storage (size_t storage)
This storage is used to cache computed integrals.
const double * buffer (tbint_type te_type) const
The computed shell integrals will be put in the buffer returned by this member.
ProtectedAttributesRef< Int2eCints > int2ecints_AdditionalInheritedMembers