man sc_UHF (Fonctions bibliothèques) - This provides an unrestricted Hartree-Fock implementation.

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 *)

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::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.

Author

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