Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface Interface Reference

An IntegralEvaluatorFactory supplies integral evaluators. More...

Inheritance diagram for Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface:

[legend]List of all members.

Public Member Functions
string	get_name ()
CompositeIntegralDescrInterface	get_descriptor ()
bool	is_supported (in IntegralDescrInterface desc)
void	set_storage (in long storage)
	Set available storage.
IntegralEvaluator1Interface	get_evaluator1 (in CompositeIntegralDescrInterface desc, in MolecularInterface bs1)
	Get a 1-center integral evaluator.
IntegralEvaluator2Interface	get_evaluator2 (in CompositeIntegralDescrInterface desc, in MolecularInterface bs1, in MolecularInterface bs2)
	Get a 2-center integral evaluator.
IntegralEvaluator3Interface	get_evaluator3 (in CompositeIntegralDescrInterface desc, in MolecularInterface bs1, in MolecularInterface bs2, in MolecularInterface bs3)
	Get a 3-center integral evaluator.
IntegralEvaluator4Interface	get_evaluator4 (in CompositeIntegralDescrInterface desc, in MolecularInterface bs1, in MolecularInterface bs2, in MolecularInterface bs3, in MolecularInterface bs4)
	Get a 4-center integral evaluator.
int	finalize ()
	This should be called when the object is no longer needed.

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Detailed Description

An IntegralEvaluatorFactory supplies integral evaluators.

valid evaluator labels are: overlap, kinetic, nuclear, hcore, coulomb, eri2, eri3, eri4, r12, r12inv, r12t1, r12t2, g12, g12t1, g12t2, g12r12inv, r12sqg12, dk, ecp, dipole, quadrupole, projmpole, overlap3, pointcharge, efielddotvector, pdotnuclearp, pcrossnuclearp

integral ordering is: (x,y,z), (xx, xy, xz, yy, yz, zz), (xxx, xxy, xxz, xyy, xyz, xzz, yyy, yyz, yzz, zzz), ...

normal normalization (x^l)

-l -> l spherical, normalized

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Member Function Documentation

int Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface::finalize (   )

This should be called when the object is no longer needed. No other members may be called after finalize.

IntegralEvaluator1Interface Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface::get_evaluator1 (  in CompositeIntegralDescrInterface  desc, in MolecularInterface  bs1 )

Get a 1-center integral evaluator. Parameters: desc  Integral set descriptor Returns: 1-center integral evaluator

IntegralEvaluator2Interface Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface::get_evaluator2 (  in CompositeIntegralDescrInterface  desc, in MolecularInterface  bs1, in MolecularInterface  bs2 )

Get a 2-center integral evaluator. Parameters: desc  Integral set descriptor Returns: 2-center integral evaluator

IntegralEvaluator3Interface Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface::get_evaluator3 (  in CompositeIntegralDescrInterface  desc, in MolecularInterface  bs1, in MolecularInterface  bs2, in MolecularInterface  bs3 )

Get a 3-center integral evaluator. Parameters: desc  Integral set descriptor Returns: 3-center integral evaluator

IntegralEvaluator4Interface Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface::get_evaluator4 (  in CompositeIntegralDescrInterface  desc, in MolecularInterface  bs1, in MolecularInterface  bs2, in MolecularInterface  bs3, in MolecularInterface  bs4 )

Get a 4-center integral evaluator. Parameters: desc  Integral set descriptor Returns: 4-center integral evaluator

void Chemistry::QC::GaussianBasis::IntegralEvaluatorFactoryInterface::set_storage (  in long  storage  )

Set available storage. Parameters: storage  Available storage in bytes

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The documentation for this interface was generated from the following file:

• chem-interface.java

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