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sc::UHF(3) MPQC sc::UHF(3)

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

#include <uhf.h>

Inherits sc::UnrestrictedSCF.


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


void ao_fock (double accuracy)
void two_body_deriv (double *)

This provides an unrestricted Hartree-Fock implementation.

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

Implements sc::SCF.

Reimplemented from sc::Function.

Print information about the object.

Reimplemented from sc::SCF.

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.

Implements sc::SCF.

Reimplemented from sc::SCF.

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

Reimplemented from sc::Function.

Generated automatically by Doxygen for MPQC from the source code.
Tue Jun 7 2022 Version 2.3.1

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