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 *)
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.
- 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.