sc::UHF Class Reference

This provides an unrestricted Hartree-Fock implementation. More...

#include <uhf.h>

Inheritance diagram for sc::UHF:

Public Member Functions
	UHF (StateIn &)
	UHF (const Ref< KeyVal > &)
	The UHF KeyVal constructor reads no keywords.
void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
void	print (std::ostream &o=ExEnv::out0()) const
	Print information about the object.
void	two_body_energy (double &ec, double &ex)
int	value_implemented () const
	Information about the availability of values, gradients, and hessians.
int	gradient_implemented () const
Protected Member Functions
void	ao_fock (double accuracy)
void	two_body_deriv (double *)

Detailed Description

This provides an unrestricted Hartree-Fock implementation.

sc::UHF::UHF ( const Ref< KeyVal > & )

The UHF KeyVal constructor reads no keywords.

All necessary information is gathered by base class KeyVal constructors.

void sc::UHF::save_data_state ( StateOut & ) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::UnrestrictedSCF.

int sc::UHF::value_implemented ( ) const [virtual]

Information about the availability of values, gradients, and hessians.

Reimplemented from sc::Function.

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