sc_TwoBodyDerivIntCints (3) - Linux Manuals

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

NAME

sc::TwoBodyDerivIntCints -

This implements electron repulsion derivative integrals in the IntV3 library.

SYNOPSIS

Inherits sc::TwoBodyDerivInt.

Public Member Functions

TwoBodyDerivIntCints (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, const Ref< GaussianBasisSet > &b3, const Ref< GaussianBasisSet > &b4, size_t storage, tbinteval int2etype)

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 used_storage () const

Protected Attributes

Ref< Int2eCints > int2ecints_

Detailed Description

This implements electron repulsion derivative integrals in the IntV3 library.

Member Function Documentation

void sc::TwoBodyDerivIntCints::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::TwoBodyDerivIntCints::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.