| sc::TwoBodyDerivIntCCA(3) | MPQC | sc::TwoBodyDerivIntCCA(3) |
sc::TwoBodyDerivIntCCA - This implements two body derivative integrals through the CCA interface.
#include <tbintcca.h>
Inherits sc::TwoBodyDerivInt.
TwoBodyDerivIntCCA (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.
void compute_shell (int, int, int, int, DerivCenters &)
Given for shell indices, this will cause the integral buffer to be filled in.
size_t storage_used ()
void set_integral_storage (size_t storage)
int redundant () const
void set_redundant (int i)
Ref< Int2eCCA > int2ecca_
This implements two body derivative integrals through the CCA interface.
Return log base 2 of the maximum magnitude of any integral in a shell block. An index of -1 for any argument indicates any shell.
Implements sc::TwoBodyDerivInt.
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| Sun Oct 4 2020 | Version 2.3.1 |