sc_HSOSSCF3

sc::HSOSSCF::HSOSSCF (const Ref< KeyVal > &)

The KeyVal constructor.

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, $n_thrm{socc}$. 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 $n_thrm{socc} = m - 1$. If neither nsocc nor multiplicity is given, then if, in consideration of total_charge, the number of electrons is even, the default $n_thrm{socc}$ is 2. Otherwise, it is 1.

ndocc

This integer gives the total number of doubly occupied orbitals $n_thrm{docc}$. The default $n_thrm{docc} = (c - n_thrm{socc})/2$.

socc

This vector of integers gives the total number of singly occupied orbitals of each irreducible representation. By default, the $n_thrm{socc}$ 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 $n_thrm{docc}$ 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.

RefSymmSCMatrix sc::HSOSSCF::alpha_density () [virtual]

Return alpha electron densities in the SO basis.

Reimplemented from sc::Wavefunction.

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.

RefSymmSCMatrix sc::HSOSSCF::beta_density () [virtual]

Return beta electron densities in the SO basis.

Reimplemented from sc::Wavefunction.

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::density () [virtual]

Returns the SO density.

Implements sc::Wavefunction.

void sc::HSOSSCF::done_gradient () [protected], [virtual]

Implements sc::SCF.

void sc::HSOSSCF::done_hessian () [protected], [virtual]

Implements sc::SCF.

void sc::HSOSSCF::done_vector () [protected], [virtual]

Implements sc::SCF.

RefSymmSCMatrix sc::HSOSSCF::effective_fock () [virtual]

Returns effective Fock matrix in MO basis (including XC contribution for KS DFT).

Implements sc::SCF.

Ref< SCExtrapData > sc::HSOSSCF::extrap_data () [protected], [virtual]

Implements sc::SCF.

RefSymmSCMatrix sc::HSOSSCF::fock (int i) [virtual]

Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT). Use effective_fock() if you want the full KS Fock matrix.

Implements sc::SCF.

RefSymmSCMatrix sc::HSOSSCF::gradient_density () [protected], [virtual]

Implements sc::SCF.

void sc::HSOSSCF::init_gradient () [protected], [virtual]

Implements sc::SCF.

void sc::HSOSSCF::init_hessian () [protected], [virtual]

Implements sc::SCF.

void sc::HSOSSCF::init_vector () [protected], [virtual]

Implements sc::SCF.

RefSymmSCMatrix sc::HSOSSCF::lagrangian () [protected], [virtual]

Implements sc::SCF.

int sc::HSOSSCF::n_fock_matrices () const [virtual]

Implements sc::SCF.

double sc::HSOSSCF::new_density () [protected], [virtual]

Implements sc::SCF.

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::print (std::ostream & = ExEnv::out0()) const [virtual]

Print information about the object.

Reimplemented from sc::MolecularEnergy.

void sc::HSOSSCF::reset_density () [protected], [virtual]

Implements sc::SCF.

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.

double sc::HSOSSCF::scf_energy () [protected], [virtual]

Implements sc::SCF.

void sc::HSOSSCF::set_occupations (const RefDiagSCMatrix & evals) [protected], [virtual]

Implements sc::SCF.

int sc::HSOSSCF::spin_polarized () [virtual]

Return 1 if the alpha density is not equal to the beta density.

Implements sc::Wavefunction.

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.