sc_UHF3
This provides an unrestricted hartree-fock implementation.
Usage
#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.
Releases
5 releases since Debian 4.0 (Etch); the text changed 4 times.