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. More...
::Chemistry::Molecule	get_molecule () throw ()
	Returns the molecule. More...
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. More...
double	get_energy_accuracy () throw ()
	Returns the accuracy to which the energy is already computed. More...
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. More...
::sidl::array< double >	get_gradient () throw ( ::sidl::BaseException )
	Returns the Cartesian gradient. More...
void	set_gradient_accuracy (double acc) throw ()
	Sets the accuracy for subsequent gradient calculations. More...
double	get_gradient_accuracy () throw ()
	Returns the accuracy to which the gradient is already computed. More...
::sidl::array< double >	get_hessian () throw ( ::sidl::BaseException )
	Returns the Cartesian Hessian. More...
void	set_hessian_accuracy (double acc) throw ()
	Sets the accuracy for subsequent Hessian calculations. More...
double	get_hessian_accuracy () throw ()
	Returns the accuracy to which the Hessian is already computed. More...
::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. More...
double	get_guess_hessian_accuracy () throw ()
	Returns the accuracy to which the guess Hessian is already computed. More...
int32_t	finalize () throw ()
	This can be called when this Model object is no longer needed. More...

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.

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.

get_gradient()

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

Returns the Cartesian gradient.

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.

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.

get_hessian()

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

Returns the Cartesian Hessian.

Returns

The 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.

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.

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.

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.

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.

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.

set_molecule()

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

Set the molecule.

Parameters

molecule

The new molecule.

---

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

• MPQC_Chemistry_QC_Model_Impl.hh