28#ifndef _chemistry_qc_scf_hsosscf_h
29#define _chemistry_qc_scf_hsosscf_h
35#include <chemistry/qc/scf/scf.h>
43class HSOSSCF:
public SCF {
46 int user_occupations_;
55 ResultRefSymmSCMatrix cl_fock_;
56 ResultRefSymmSCMatrix op_fock_;
114 int n_fock_matrices()
const;
147 void reset_density();
148 double new_density();
154 void init_gradient();
155 void done_gradient();
165 void two_body_deriv_hf(
double*grad,
double exchange_fraction);
static std::ostream & out0()
Return an ostream that writes from node 0.
RefSymmSCMatrix density()
Returns the SO density.
double alpha_occupation(int irrep, int vectornum)
Returns the alpha occupation.
RefSymmSCMatrix alpha_density()
Return alpha electron densities in the SO basis.
double occupation(int irrep, int vectornum)
Returns the occupation.
HSOSSCF(const Ref< KeyVal > &)
The KeyVal constructor.
RefSymmSCMatrix beta_density()
Return beta electron densities in the SO basis.
RefSymmSCMatrix fock(int i)
Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution i...
void symmetry_changed()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnerg...
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
RefSymmSCMatrix effective_fock()
Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
double beta_occupation(int irrep, int vectornum)
Returns the beta occupation.
The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
Definition matrix.h:380
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