MPQC::Chemistry_QC_Model_impl Class Reference

Symbol "MPQC.Chemistry_QC_Model" (version 0.2). More...

#include <MPQC_Chemistry_QC_Model_Impl.hh>

Public Member Functions
	Chemistry_QC_Model_impl (struct MPQC_Chemistry_QC_Model__object *s)
void	_ctor ()
void	_dtor ()
void	initialize_parsedkeyval (const ::std::string &keyword, const ::std::string &input) throw ()
	user defined non-static method.
void	initialize_parsedkeyval_file (const ::std::string &keyword, const ::std::string &filename) throw ()
	user defined non-static method.
void	initialize_aggregatekeyval (const ::std::string &keyword, const ::std::string &input, void *describedclass) throw ()
	user defined non-static method.
void	initialize_pointer (void *ptr) throw ()
	user defined non-static method.
void	set_molecule (::Chemistry::Molecule molecule) throw ()
	Set the molecule.
::Chemistry::Molecule	get_molecule () throw ()
	Returns the molecule.
double	get_energy () throw ( ::sidl::BaseException )
	user defined non-static method.
void	set_energy_accuracy (double acc) throw ()
	Sets the accuracy for subsequent energy calculations.
double	get_energy_accuracy () throw ()
	Returns the accuracy to which the energy is already computed.
void	set_do_energy (bool doit) throw ()
	This allows a programmer to request that if any result is computed, then the energy is computed too.
::sidl::array< double >	get_gradient () throw ( ::sidl::BaseException )
	Returns the Cartesian gradient.
void	set_gradient_accuracy (double acc) throw ()
	Sets the accuracy for subsequent gradient calculations.
double	get_gradient_accuracy () throw ()
	Returns the accuracy to which the gradient is already computed.
::sidl::array< double >	get_hessian () throw ( ::sidl::BaseException )
	Returns the Cartesian Hessian.
void	set_hessian_accuracy (double acc) throw ()
	Sets the accuracy for subsequent Hessian calculations.
double	get_hessian_accuracy () throw ()
	Returns the accuracy to which the Hessian is already computed.
::sidl::array< double >	get_guess_hessian () throw ( ::sidl::BaseException )
	Returns a Cartesian guess Hessian.
void	set_guess_hessian_accuracy (double acc) throw ()
	Sets the accuracy for subsequent guess Hessian calculations.
double	get_guess_hessian_accuracy () throw ()
	Returns the accuracy to which the guess Hessian is already computed.
int32_t	finalize () throw ()
	This can be called when this Model object is no longer needed.

Static Public Member Functions
static void	_load ()

Detailed Description

Symbol "MPQC.Chemistry_QC_Model" (version 0.2).

Chemistry_QC_Model_impl implements a component interface for quanutm chemistry models.

This is an implementation of a SIDL interface. The stub code is generated by the Babel tool. Do not make modifications outside of splicer blocks, as these will be lost. This is a server implementation for a Babel class, the Babel client code is provided by the cca-chem-generic package.

Member Function Documentation

finalize()

int32_t MPQC::Chemistry_QC_Model_impl::finalize	(		)
throw	(	)

This can be called when this Model object is no longer needed.

No other members may be called after finalize.

References finalize().

Referenced by finalize().

get_energy_accuracy()

double MPQC::Chemistry_QC_Model_impl::get_energy_accuracy	(		)
throw	(	)

Returns the accuracy to which the energy is already computed.

The result is undefined if the energy has not already been computed.

Returns

The energy accuracy.

References get_energy_accuracy().

Referenced by get_energy_accuracy().

get_gradient_accuracy()

double MPQC::Chemistry_QC_Model_impl::get_gradient_accuracy	(		)
throw	(	)

Returns the accuracy to which the gradient is already computed.

The result is undefined if the gradient has not already been computed.

Returns

The current gradient accuracy.

References get_gradient_accuracy().

Referenced by get_gradient_accuracy().

get_guess_hessian_accuracy()

double MPQC::Chemistry_QC_Model_impl::get_guess_hessian_accuracy	(		)
throw	(	)

Returns the accuracy to which the guess Hessian is already computed.

The result is undefined if the guess Hessian has not already been computed.

Returns

The guess hessian accuracy.

References get_guess_hessian_accuracy().

Referenced by get_guess_hessian_accuracy().

get_hessian()

::sidl::array< double > MPQC::Chemistry_QC_Model_impl::get_hessian	(		)
throw	(	::sidl::BaseException )

Returns the Cartesian Hessian.

Returns

The Hessian.

References get_hessian().

Referenced by get_hessian().

get_hessian_accuracy()

double MPQC::Chemistry_QC_Model_impl::get_hessian_accuracy	(		)
throw	(	)

Returns the accuracy to which the Hessian is already computed.

The result is undefined if the Hessian has not already been computed.

References get_hessian_accuracy().

Referenced by get_hessian_accuracy().

get_molecule()

::Chemistry::Molecule MPQC::Chemistry_QC_Model_impl::get_molecule	(		)
throw	(	)

Returns the molecule.

Returns

The Molecule object.

set_do_energy()

void MPQC::Chemistry_QC_Model_impl::set_do_energy	(	bool	doit	)
throw	(	)

This allows a programmer to request that if any result is computed, then the energy is computed too.

This allows, say, for a request for a gradient to cause the energy to be computed. This computed energy is cached and returned when the get_energy() member is called.

Parameters

doit	Whether or not to compute the energy.

References set_do_energy().

Referenced by set_do_energy().

set_energy_accuracy()

void MPQC::Chemistry_QC_Model_impl::set_energy_accuracy	(	double	acc	)
throw	(	)

Sets the accuracy for subsequent energy calculations.

Parameters

acc	The new accuracy.

References set_energy_accuracy().

Referenced by set_energy_accuracy().

set_gradient_accuracy()

void MPQC::Chemistry_QC_Model_impl::set_gradient_accuracy	(	double	acc	)
throw	(	)

Sets the accuracy for subsequent gradient calculations.

Parameters

acc	The new accuracy for gradients.

References set_gradient_accuracy().

Referenced by set_gradient_accuracy().

set_guess_hessian_accuracy()

void MPQC::Chemistry_QC_Model_impl::set_guess_hessian_accuracy	(	double	acc	)
throw	(	)

Sets the accuracy for subsequent guess Hessian calculations.

Parameters

acc	The new accuracy for guess Hessians.

References set_guess_hessian_accuracy().

Referenced by set_guess_hessian_accuracy().

set_hessian_accuracy()

void MPQC::Chemistry_QC_Model_impl::set_hessian_accuracy	(	double	acc	)
throw	(	)

Sets the accuracy for subsequent Hessian calculations.

Parameters

acc	The new accuracy for Hessians.

References set_hessian_accuracy().

Referenced by set_hessian_accuracy().

set_molecule()

void MPQC::Chemistry_QC_Model_impl::set_molecule	(	::Chemistry::Molecule	molecule	)
throw	(	)

Set the molecule.

Parameters

molecule

The new molecule.

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

• MPQC_Chemistry_QC_Model_Impl.hh