NAME
sc::TwoBodyIntCints -
This implements electron repulsion integrals in the IntCints library.
SYNOPSIS
#include <tbintcints.h>
Inherits sc::TwoBodyInt.
Public Member Functions
TwoBodyIntCints (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.
Protected Attributes
Ref< Int2eCints > int2ecints_
Detailed Description
This implements electron repulsion integrals in the IntCints library.
Member Function Documentation
const double* sc::TwoBodyIntCints::buffer (tbint_type type) 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.
void sc::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.
int sc::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.
Author
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