| sc::TwoBodyIntCints(3) | MPQC | sc::TwoBodyIntCints(3) |
sc::TwoBodyIntCints - This implements electron repulsion integrals in the IntCints library.
#include <tbintcints.h>
Inherits sc::TwoBodyInt.
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.
Ref< Int2eCints > int2ecints_
This implements electron repulsion integrals in the IntCints library.
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.
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.
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.
This storage is used to cache computed integrals.
Reimplemented from sc::TwoBodyInt.
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| Fri Dec 2 2022 | Version 2.3.1 |