Chemistry::QC::GaussianBasis::IntegralEvaluatorInterface Interface Reference

Given an integral type label, molecular basis sets for each center, and the maximum derivative to be computed, IntegralEvaluators compute molecular integrals over guassian shells. More...

Inheritance diagram for Chemistry::QC::GaussianBasis::IntegralEvaluatorInterface:

[legend]List of all members.

Public Member Functions
opaque	get_buffer (in IntegralDescrInterface desc)
	Deprecated -- do not use !!!
array< double, 1 >	get_array (in IntegralDescrInterface desc)
	Get sidl array buffer for given type.
CompositeIntegralDescrInterface	get_descriptor ()
int	finalize ()
	This should be called when the object is no longer needed.

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Detailed Description

Given an integral type label, molecular basis sets for each center, and the maximum derivative to be computed, IntegralEvaluators compute molecular integrals over guassian shells.

sidl buffer arrays are obtained via calls to get_array(). Languages which can handle raw pointers can obtain them from the sidl array and access buffers directly. Python/Java code will need to interact with the sidl arrays.

get_buffer() and get_array() are deprecated, no longer needed and should not be used

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Member Function Documentation

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

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

array< double , 1 > Chemistry::QC::GaussianBasis::IntegralEvaluatorInterface::get_array (  in IntegralDescrInterface  desc  )

Get sidl array buffer for given type. Parameters: desc  Integral descriptor. Returns: Sidl array.

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

• chem-interface.java

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