sc::twobodyderivintcca(3)
NAME
sc::TwoBodyDerivIntCCA - This implements two body derivative integrals
through the CCA interface.
SYNOPSIS
#include <tbintcca.h> Inherits sc::TwoBodyDerivInt. Public Member Functions 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) Protected Attributes Ref< Int2eCCA > int2ecca_
Detailed Description
This implements two body derivative integrals through the CCA
interface.
Member Function Documentation
- int sc::TwoBodyDerivIntCCA::log2_shell_bound (int, int, int, int) [virtual]
- 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.
- void sc::TwoBodyDerivIntCCA::compute_shell (int, int, int, int,
- DerivCenters &) [virtual]
Given for shell indices, this will cause the integral buffer to be
filled in. - Implements sc::TwoBodyDerivInt.
Author
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