sc_OneBodyDerivIntV3 (3) - Linux Manuals

Command to display sc_OneBodyDerivIntV3 manual in Linux: $ man 3 sc_OneBodyDerivIntV3

NAME

sc::OneBodyDerivIntV3 -

This implements one body derivative integrals in the IntV3 library.

SYNOPSIS

Inherits sc::OneBodyDerivInt.

Public Member Functions

OneBodyDerivIntV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, IntegralFunction)

void compute_shell (int, int, DerivCenters &)
Compute the derivative integrals and place the result in the buffer returned by buffer().
void compute_shell (int, int, int)
Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer().

Protected Types

typedef void(Int1eV3::* IntegralFunction )(int, int, int, int)

Protected Attributes

Ref< Int1eV3 > int1ev3_

IntegralFunction intfunc_

Detailed Description

This implements one body derivative integrals in the IntV3 library.

It is given a function pointer to the Int1eV3 member that computes the particular integral of interest.

Member Function Documentation

void sc::OneBodyDerivIntV3::compute_shell (int ish, int jsh, int center) [virtual]

Compute the derivative integrals with respect to the given center and place the result in the buffer returned by buffer().

Implements sc::OneBodyDerivInt.

void sc::OneBodyDerivIntV3::compute_shell (int ish, int jsh, DerivCenters &) [virtual]

Compute the derivative integrals and place the result in the buffer returned by buffer().