psi::ConvergenceError Class Reference

#include <exception.h>

Inheritance diagram for psi::ConvergenceError:

List of all members.

Public Member Functions
	ConvergenceError (std::string routine_name, int max, double desired_accuracy, double actual_accuracy, const char *file, int line) throw ()
double	desired_accuracy () const throw ()
double	actual_accuracy () const throw ()

---

Detailed Description

Convergence error for routines

---

Constructor & Destructor Documentation

psi::ConvergenceError::ConvergenceError	(	std::string	routine_name,
		int	max,
		double	desired_accuracy,
		double	actual_accuracy,
		const char *	file,
		int	line
	)			throw ()

Constructor

Parameters:

	routine_name	The name of the routine that is not converging (e.g. scf, ccsd, optking disp)
	max	The max number of iterations
	desired_accuracy	The accuracy you want to achieve
	actual_accuracy	The actual accuracy achieved
	file	The file that threw the exception (use __FILE__ macro)
	line	The line number that threw the exception (use __LINE__ macro)

---

Member Function Documentation

double ConvergenceError::desired_accuracy

(

)

const throw ()

Accessor method

Returns:

The accuracy you wish to achieve

double ConvergenceError::actual_accuracy

(

)

const throw ()

Accessor method

Returns:

The accuracy you actually got

---

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

• exception.h
• exception.cc