sc_OneBodyIntCints (3) - Linux Manuals

NAME

sc::OneBodyIntCints -

This implements most one body integrals in the Cints library.

SYNOPSIS

#include <obintcints.h>

Inherits sc::OneBodyInt.

Public Member Functions

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

void set_multipole_origin (const Ref< DipoleData > &)

void set_EdotV_origin (const Ref< EfieldDotVectorData > &)

void set_Q_origin (const Ref< PointChargeData > &)

void compute_shell (int, int)
Computes the integrals between basis functions in the given shell pair.
bool cloneable ()
Return true if the clone member can be called.
Ref< OneBodyInt > clone ()
Returns a clone of this.

Detailed Description

This implements most one body integrals in the Cints library.

It is given a function pointer to the Int1e member that computes the particular integral of interest.

Member Function Documentation

Ref<OneBodyInt> sc::OneBodyIntCints::clone () [virtual]

Returns a clone of this. The default implementation throws an exception.

Reimplemented from sc::OneBodyInt.

bool sc::OneBodyIntCints::cloneable () [virtual]

Return true if the clone member can be called. The default implementation returns false.

Reimplemented from sc::OneBodyInt.

void sc::OneBodyIntCints::compute_shell (int, int) [virtual]

Computes the integrals between basis functions in the given shell pair.

Implements sc::OneBodyInt.

Author

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