sc::UHF Class Reference

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

#include <uhf.h>

Inheritance diagram for sc::UHF:

[legend]Collaboration diagram for sc::UHF:

[legend]List of all members.

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 *)

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Detailed Description

This provides an unrestricted Hartree-Fock implementation.

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Constructor & Destructor Documentation

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

The UHF KeyVal constructor reads no keywords. All necessary information is gathered by base class KeyVal constructors.

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Member Function Documentation

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.

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

• uhf.h

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