| 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.
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.
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| Sun Oct 4 2020 | Version 2.3.1 |