

total_charge  This floating point number gives the total charge, $c$, of the molecule. The default is 0. 
nsocc  This integer gives the total number of singly occupied orbitals, $n_athrm{socc}$. If this is not given, then multiplicity will be read. 
multiplicity  This integer gives the multiplicity, $m$, of the molecule. The number of singly occupied orbitals is then $n_athrm{socc} = m  1$. If neither nsocc nor multiplicity is given, then if, in consideration of total_charge, the number of electrons is even, the default $n_athrm{socc}$ is 2. Otherwise, it is 1. 
ndocc  This integer gives the total number of doubly occupied orbitals $n_athrm{docc}$. The default $n_athrm{docc} = (c  n_athrm{socc})/2$. 
socc  This vector of integers gives the total number of singly occupied orbitals of each irreducible representation. By default, the $n_athrm{socc}$ singly occupied orbitals will be distributed according to orbital eigenvalues. If socc is given, then docc must be given and they override nsocc, multiplicity, ndocc, and total_charge. 
docc  This vector of integers gives the total number of doubly occupied orbitals of each irreducible representation. By default, the $n_athrm{docc}$ singly occupied orbitals will be distributed according to orbital eigenvalues. If docc is given, then socc must be given and they override nsocc, multiplicity, ndocc, and total_charge. 
maxiter  This has the same meaning as in the parent class, SCF; however, the default value is 100. 
level_shift  This has the same meaning as in the parent class, SCF; however, the default value is 1.0. 
double sc::HSOSSCF::alpha_occupation (int irrep, int vectornum) [virtual]
Returns the alpha occupation. The irreducible representation and the vector number within that representation are given as arguments.
Reimplemented from sc::OneBodyWavefunction.
double sc::HSOSSCF::beta_occupation (int irrep, int vectornum) [virtual]
Returns the beta occupation. The irreducible representation and the vector number within that representation are given as arguments.
Reimplemented from sc::OneBodyWavefunction.
RefSymmSCMatrix sc::HSOSSCF::effective_fock () [virtual]
Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).
RefSymmSCMatrix sc::HSOSSCF::fock (int i) [virtual]
Returns closedshell (i==0) or openshell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT). Use effective_fock() if you want the full KS Fock matrix.
double sc::HSOSSCF::occupation (int irrep, int vectornum) [virtual]
Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments.
Implements sc::OneBodyWavefunction.
void sc::HSOSSCF::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::MolecularEnergy.
void sc::HSOSSCF::symmetry_changed () [virtual]
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
Reimplemented from sc::MolecularEnergy.
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Version 2.3.1  SC::HSOSSCF (3)  Sun Apr 3 2016 
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