--- name: "sc_HSOSSCF" section: "3" platform: "linux" package: "libsc-doc" version: "2.3.1-22" release: "Debian 12 (Bookworm)" platforms: ["linux"] url: "https://new.carta.tech/sc_HSOSSCF" --- # sc\_HSOSSCF(3) The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules. ## NAME sc::HSOSSCF - The **HSOSSCF** class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules. ## SYNOPSIS `#include ` Inherits **sc::SCF**. Inherited by **sc::HSOSHF**, and **sc::HSOSKS**. ### Public Member Functions **HSOSSCF** (**StateIn** &)\ **HSOSSCF** (const **Ref**\< **KeyVal** \> &)\ The **KeyVal** constructor. void **save\_data\_state** (**StateOut** &)\ Save the base classes (with save\_data\_state) and the members in the same order that the **StateIn** CTOR initializes them. void **print** (std::ostream &o=**ExEnv::out0**()) const\ Print information about the object. double **occupation** (int irrep, int vectornum)\ Returns the occupation. double **alpha\_occupation** (int irrep, int vectornum)\ Returns the alpha occupation. double **beta\_occupation** (int irrep, int vectornum)\ Returns the beta occupation. int **n\_fock\_matrices** () const\ **RefSymmSCMatrix** **fock** (int i)\ Returns closed-shell (i==0) or open-shell (i==1) Fock matrix in AO basis (excluding XC contribution in KS DFT). **RefSymmSCMatrix** **effective\_fock** ()\ Returns effective Fock matrix in MO basis (including XC contribution for KS DFT). void **symmetry\_changed** ()\ Call this if you have changed the molecular symmetry of the molecule contained by this **MolecularEnergy**. int **spin\_polarized** ()\ Return 1 if the alpha density is not equal to the beta density. **RefSymmSCMatrix** **density** ()\ Returns the **SO** density. **RefSymmSCMatrix** **alpha\_density** ()\ Return alpha electron densities in the **SO** basis. **RefSymmSCMatrix** **beta\_density** ()\ Return beta electron densities in the **SO** basis. ### Protected Member Functions void **set\_occupations** (const **RefDiagSCMatrix** &evals)\ void **init\_vector** ()\ void **done\_vector** ()\ void **reset\_density** ()\ double **new\_density** ()\ double **scf\_energy** ()\ **Ref**\< **SCExtrapData** \> **extrap\_data** ()\ void **init\_gradient** ()\ void **done\_gradient** ()\ **RefSymmSCMatrix** **lagrangian** ()\ **RefSymmSCMatrix** **gradient\_density** ()\ void **init\_hessian** ()\ void **done\_hessian** ()\ void **two\_body\_deriv\_hf** (double \*grad, double exchange\_fraction)\ ### Protected Attributes **Ref**\< **PointGroup** \> **most\_recent\_pg\_**\ int **user\_occupations\_**\ int **tndocc\_**\ int **tnsocc\_**\ int **nirrep\_**\ int \* **initial\_ndocc\_**\ int \* **initial\_nsocc\_**\ int \* **ndocc\_**\ int \* **nsocc\_**\ **ResultRefSymmSCMatrix** **cl\_fock\_**\ **ResultRefSymmSCMatrix** **op\_fock\_**\ **RefSymmSCMatrix** **cl\_dens\_**\ **RefSymmSCMatrix** **cl\_dens\_diff\_**\ **RefSymmSCMatrix** **cl\_gmat\_**\ **RefSymmSCMatrix** **op\_dens\_**\ **RefSymmSCMatrix** **op\_dens\_diff\_**\ **RefSymmSCMatrix** **op\_gmat\_**\ **RefSymmSCMatrix** **cl\_hcore\_**\ ### Additional Inherited Members ## Detailed Description The **HSOSSCF** class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules. ## Constructor & Destructor Documentation ### 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. ## Member Function Documentation ### 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**. ## Author Generated automatically by Doxygen for MPQC from the source code.