28 #ifndef _chemistry_qc_scf_uks_h 29 #define _chemistry_qc_scf_uks_h 35 #include <chemistry/qc/scf/uscf.h> 36 #include <chemistry/qc/dft/integrator.h> 37 #include <chemistry/qc/dft/functional.h> 77 void two_body_energy(
double &ec,
double &ex);
80 int gradient_implemented()
const;
85 void ao_fock(
double accuracy);
88 void two_body_deriv(
double*);
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
int value_implemented() const
Information about the availability of values, gradients, and hessians.
Serializes objects that derive from SavableState.
Definition: stateout.h:61
This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.
Definition: uks.h:47
A template class that maintains references counts.
Definition: ref.h:332
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization. ...
Definition: matrix.h:261
Restores objects that derive from SavableState.
Definition: statein.h:70
static std::ostream & out0()
Return an ostream that writes from node 0.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
A base class for unrestricted self-consistent-field methods.
Definition: uscf.h:42