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

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::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. int sc::UHF::value_implemented () const [virtual] Information about the availability of values, gradients, and hessians. Reimplemented from sc::Function. Author Generated automatically by Doxygen for MPQC from the source code. Version 2.3.1 Fri Feb 19 2016 sc::UHF(3)

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