| sc::TwoBodyIntCCA(3) | MPQC | sc::TwoBodyIntCCA(3) |
sc::TwoBodyIntCCA - This implements two body integrals through the CCA interface.
#include <tbintcca.h>
Inherits sc::TwoBodyInt.
TwoBodyIntCCA (Integral *, const Ref<
GaussianBasisSet > &b1, const Ref<
GaussianBasisSet > &b2, const Ref<
GaussianBasisSet > &b3, const Ref<
GaussianBasisSet > &b4, size_t storage,
IntegralEvaluatorFactory, bool, string)
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 storage_used ()
void set_integral_storage (size_t storage)
This storage is used to cache computed integrals. int redundant ()
const
If redundant is true, then keep redundant integrals in the buffer. void
set_redundant (int i)
See redundant().
Ref< Int2eCCA > int2ecca_
This implements two body integrals through the CCA interface.
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.
If redundant is true, then keep redundant integrals in the buffer. The default is true.
Reimplemented from sc::TwoBodyInt.
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| Sun Oct 4 2020 | Version 2.3.1 |