28#ifndef _chemistry_qc_dft_clks_h
29#define _chemistry_qc_dft_clks_h
35#include <chemistry/qc/scf/clscf.h>
36#include <chemistry/qc/dft/integrator.h>
37#include <chemistry/qc/dft/functional.h>
46class CLKS:
public CLSCF {
75 void two_body_energy(
double &ec,
double &ex);
78 int gradient_implemented()
const;
82 void ao_fock(
double accuracy);
91 void two_body_deriv(
double*);
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
CLKS(const Ref< KeyVal > &)
This KeyVal constructor reads the following keywords:
int value_implemented() const
Information about the availability of values, gradients, and hessians.
RefSymmSCMatrix density()
Returns the SO density.
RefSymmSCMatrix effective_fock()
Returns closed-shell Fock matrix in MO basis (including XC contribution for KS DFT).
static std::ostream & out0()
Return an ostream that writes from node 0.
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
Definition matrix.h:261
A template class that maintains references counts.
Definition ref.h:332
Restores objects that derive from SavableState.
Definition statein.h:70
Serializes objects that derive from SavableState.
Definition stateout.h:61