sc::UHF

NAME

sc::UHF - This provides an unrestricted Hartree-Fock implementation.

SYNOPSIS

#include <uhf.h>

Inherits sc::UnrestrictedSCF.

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 *)

Additional Inherited Members

Detailed Description

This provides an unrestricted Hartree-Fock implementation.

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.

Member Function Documentation

void sc::UHF::ao_fock (double accuracy) [protected], [virtual]

Implements sc::SCF.

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

Reimplemented from sc::Function.

void sc::UHF::print (std::ostream & = ExEnv::out0()) const [virtual]

Print information about the object.

Reimplemented from sc::SCF.

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::SCF.

void sc::UHF::two_body_deriv (double *) [protected], [virtual]

Implements sc::SCF.

void sc::UHF::two_body_energy (double & ec, double & ex) [virtual]

Reimplemented from sc::SCF.

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

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

Reimplemented from sc::Function.

Author

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