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

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

Returns the accuracy to which the energy is already computed. The result is undefined if the energy has not already been computed.


Returns the accuracy to which the gradient is already computed. The result is undefined if the gradient has not already been computed.


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 Cartesian Hessian.


Returns the accuracy to which the Hessian is already computed. The result is undefined if the Hessian has not already been computed. 

Returns the molecule.


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.


Sets the accuracy for subsequent energy calculations.


Sets the accuracy for subsequent gradient calculations.


Sets the accuracy for subsequent guess Hessian calculations.


Sets the accuracy for subsequent Hessian calculations.


Set the molecule.
