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

An IntegralEvaluatorFactory supplies integral evaluators. More...

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

Inheritance graph
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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.

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


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


The documentation for this interface was generated from the following file:
Generated on Mon Jun 4 13:03:04 2007 for cca-chem-generic by  doxygen 1.3.9.1