sc_TwoBodyDerivIntV3 (3) - Linux Man Pages

NAME

sc::TwoBodyDerivIntV3 -

This implements electron repulsion derivative integrals in the IntV3 library.

SYNOPSIS


#include <tbintv3.h>

Inherits sc::TwoBodyDerivInt.

Public Member Functions


TwoBodyDerivIntV3 (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage)

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 ()

Protected Attributes


Ref< Int2eV3 > int2ev3_

Detailed Description

This implements electron repulsion derivative integrals in the IntV3 library.

Member Function Documentation

void sc::TwoBodyDerivIntV3::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::TwoBodyDerivIntV3::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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