man sc_TwoBodyDerivIntCCA (Fonctions bibliothèques) - This implements two body derivative integrals through the CCA interface.

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.

Author

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