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Chemistry::QC::ModelInterface Interface Reference

The Chemistry.QC.Model interface provides energies and gradients for a Molecule. More...

List of all members.

Public Member Functions

void set_molecule (in Chemistry.MoleculeInterface molecule)
 Set the molecule.
Chemistry.MoleculeInterface get_molecule ()
 Returns the molecule.
double get_energy ()
 Returns the energy.
void set_energy_accuracy (in double acc)
 Sets the accuracy for subsequent energy calculations.
double get_energy_accuracy ()
 Returns the accuracy to which the energy is already computed.
void set_do_energy (in bool doit)
 This allows a programmer to request that if any result is computed, then the energy is computed too.
array< double, 1 > get_gradient ()
 Returns the Cartesian gradient.
void set_gradient_accuracy (in double acc)
 Sets the accuracy for subsequent gradient calculations.
double get_gradient_accuracy ()
 Returns the accuracy to which the gradient is already computed.
array< double, 2 > get_hessian ()
 Returns the Cartesian Hessian.
void set_hessian_accuracy (in double acc)
 Sets the accuracy for subsequent Hessian calculations.
double get_hessian_accuracy ()
 Returns the accuracy to which the Hessian is already computed.
array< double, 2 > get_guess_hessian ()
 Returns a Cartesian guess Hessian.
void set_guess_hessian_accuracy (in double acc)
 Sets the accuracy for subsequent guess Hessian calculations.
double get_guess_hessian_accuracy ()
 Returns the accuracy to which the guess Hessian is already computed.
int finalize ()
 This should be called when the object is no longer needed.


Detailed Description

The Chemistry.QC.Model interface provides energies and gradients for a Molecule.

This interface provides the primary functionality of a quantum chemistry code.


Member Function Documentation

int Chemistry::QC::ModelInterface::finalize  ) 
 

This should be called when the object is no longer needed.

No other members may be called after finalize.

double Chemistry::QC::ModelInterface::get_energy_accuracy  ) 
 

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.

double Chemistry::QC::ModelInterface::get_gradient_accuracy  ) 
 

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.

double Chemistry::QC::ModelInterface::get_guess_hessian_accuracy  ) 
 

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.

array< double , 2 > Chemistry::QC::ModelInterface::get_hessian  ) 
 

Returns the Cartesian Hessian.

Returns:
The Hessian.

double Chemistry::QC::ModelInterface::get_hessian_accuracy  ) 
 

Returns the accuracy to which the Hessian is already computed.

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

Chemistry.MoleculeInterface Chemistry::QC::ModelInterface::get_molecule  ) 
 

Returns the molecule.

Returns:
The Molecule object.

void Chemistry::QC::ModelInterface::set_do_energy in bool  doit  ) 
 

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.

void Chemistry::QC::ModelInterface::set_energy_accuracy in double  acc  ) 
 

Sets the accuracy for subsequent energy calculations.

Parameters:
acc The new accuracy.

void Chemistry::QC::ModelInterface::set_gradient_accuracy in double  acc  ) 
 

Sets the accuracy for subsequent gradient calculations.

Parameters:
acc The new accuracy for gradients.

void Chemistry::QC::ModelInterface::set_guess_hessian_accuracy in double  acc  ) 
 

Sets the accuracy for subsequent guess Hessian calculations.

Parameters:
acc The new accuracy for guess Hessians.

void Chemistry::QC::ModelInterface::set_hessian_accuracy in double  acc  ) 
 

Sets the accuracy for subsequent Hessian calculations.

Parameters:
acc The new accuracy for Hessians.

void Chemistry::QC::ModelInterface::set_molecule in Chemistry.MoleculeInterface  molecule  ) 
 

Set the molecule.

Parameters:
molecule The new molecule.


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