sc_TwoBodyDerivIntCCA (3) - Linux Manuals

Command to display sc_TwoBodyDerivIntCCA manual in Linux: $ man 3 sc_TwoBodyDerivIntCCA

NAME

sc::TwoBodyDerivIntCCA -

This implements two body derivative integrals through the CCA interface.

SYNOPSIS

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

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.

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.