--- name: "sc_UnrestrictedSCF" section: "3" platform: "linux" package: "libsc-doc" version: "2.3.1-22" release: "Debian 12 (Bookworm)" platforms: ["linux"] url: "https://new.carta.tech/sc_UnrestrictedSCF" --- # sc\_UnrestrictedSCF(3) A base class for unrestricted self-consistent-field methods. ## NAME sc::UnrestrictedSCF - A base class for unrestricted self-consistent-field methods. ## SYNOPSIS `#include ` Inherits **sc::SCF**. Inherited by **sc::UHF**, and **sc::UKS**. ### Public Member Functions **UnrestrictedSCF** (**StateIn** &)\ **UnrestrictedSCF** (const **Ref**\< **KeyVal** \> &)\ 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. **RefSCMatrix** **eigenvectors** ()\ **RefDiagSCMatrix** **eigenvalues** ()\ Returns the MO basis eigenvalues. **RefSCMatrix** **oso\_alpha\_eigenvectors** ()\ **RefSCMatrix** **alpha\_eigenvectors** ()\ **RefDiagSCMatrix** **alpha\_eigenvalues** ()\ **RefSCMatrix** **oso\_beta\_eigenvectors** ()\ **RefSCMatrix** **beta\_eigenvectors** ()\ **RefDiagSCMatrix** **beta\_eigenvalues** ()\ **RefSymmSCMatrix** **alpha\_density** ()\ Return alpha electron densities in the **SO** basis. **RefSymmSCMatrix** **beta\_density** ()\ Return beta electron densities in the **SO** basis. **RefSymmSCMatrix** **density** ()\ Returns the **SO** density. void **symmetry\_changed** ()\ Call this if you have changed the molecular symmetry of the molecule contained by this **MolecularEnergy**. double **occupation** (int, int)\ Returns the occupation. double **alpha\_occupation** (int, int)\ Returns the alpha occupation. double **beta\_occupation** (int, int)\ Returns the beta occupation. int **spin\_polarized** ()\ Return 1 if the alpha density is not equal to the beta density. int **spin\_unrestricted** ()\ Return 1 if the alpha orbitals are not equal to the beta orbitals. void **print** (std::ostream &o=**ExEnv::out0**()) const\ Print information about the object. int **n\_fock\_matrices** () const\ **RefSymmSCMatrix** **fock** (int i)\ Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT -- compare this to **CLSCF** and HSOSSCF!). **RefSymmSCMatrix** **effective\_fock** ()\ Spin-unrestricted **SCF** methods do not define effective Fock matrix, thus this function should never be called. void **set\_desired\_value\_accuracy** (double eps)\ Overload of **Function::set\_desired\_value\_accuracy()**. ### Protected Member Functions **Ref**\< **SCExtrapError** \> **extrap\_error** ()\ double **compute\_vector** (double &, double enuclear)\ void **initial\_vector** (int needv=1)\ void **set\_occupations** (const **RefDiagSCMatrix** &)\ void **set\_occupations** (const **RefDiagSCMatrix** &, const **RefDiagSCMatrix** &)\ void **init\_vector** ()\ void **done\_vector** ()\ double **new\_density** ()\ void **reset\_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 **tnalpha\_**\ int **tnbeta\_**\ int **nirrep\_**\ int \* **nalpha\_**\ int \* **nbeta\_**\ int \* **initial\_nalpha\_**\ int \* **initial\_nbeta\_**\ **AccResultRefSCMatrix** **oso\_eigenvectors\_beta\_**\ **AccResultRefDiagSCMatrix** **eigenvalues\_beta\_**\ **ResultRefSymmSCMatrix** **focka\_**\ **ResultRefSymmSCMatrix** **fockb\_**\ **Ref**\< **TwoBodyInt** \> **tbi\_**\ **RefSymmSCMatrix** **densa\_**\ **RefSymmSCMatrix** **densb\_**\ **RefSymmSCMatrix** **gmata\_**\ **RefSymmSCMatrix** **gmatb\_**\ **RefSymmSCMatrix** **diff\_densa\_**\ **RefSymmSCMatrix** **diff\_densb\_**\ ### Additional Inherited Members ## Detailed Description A base class for unrestricted self-consistent-field methods. ## Member Function Documentation ### RefSymmSCMatrix sc::UnrestrictedSCF::alpha\_density ()` [virtual]` Return alpha electron densities in the **SO** basis. Reimplemented from **sc::Wavefunction**. ### RefDiagSCMatrix sc::UnrestrictedSCF::alpha\_eigenvalues ()` [virtual]` Reimplemented from **sc::OneBodyWavefunction**. ### RefSCMatrix sc::UnrestrictedSCF::alpha\_eigenvectors ()` [virtual]` Reimplemented from **sc::OneBodyWavefunction**. ### double sc::UnrestrictedSCF::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::UnrestrictedSCF::beta\_density ()` [virtual]` Return beta electron densities in the **SO** basis. Reimplemented from **sc::Wavefunction**. ### RefDiagSCMatrix sc::UnrestrictedSCF::beta\_eigenvalues ()` [virtual]` Reimplemented from **sc::OneBodyWavefunction**. ### RefSCMatrix sc::UnrestrictedSCF::beta\_eigenvectors ()` [virtual]` Reimplemented from **sc::OneBodyWavefunction**. ### double sc::UnrestrictedSCF::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**. ### double sc::UnrestrictedSCF::compute\_vector (double &, double enuclear)` [protected]`, ` [virtual]` Reimplemented from **sc::SCF**. ### RefSymmSCMatrix sc::UnrestrictedSCF::density ()` [virtual]` Returns the **SO** density. Implements **sc::Wavefunction**. ### void sc::UnrestrictedSCF::done\_gradient ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### void sc::UnrestrictedSCF::done\_hessian ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### void sc::UnrestrictedSCF::done\_vector ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### RefSymmSCMatrix sc::UnrestrictedSCF::effective\_fock ()` [virtual]` Spin-unrestricted **SCF** methods do not define effective Fock matrix, thus this function should never be called. Implements **sc::SCF**. ### RefDiagSCMatrix sc::UnrestrictedSCF::eigenvalues ()` [virtual]` Returns the MO basis eigenvalues. Reimplemented from **sc::SCF**. ### Ref\< SCExtrapData \> sc::UnrestrictedSCF::extrap\_data ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### Ref\< SCExtrapError \> sc::UnrestrictedSCF::extrap\_error ()` [protected]`, ` [virtual]` Reimplemented from **sc::SCF**. ### RefSymmSCMatrix sc::UnrestrictedSCF::fock (int i)` [virtual]` Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT -- compare this to **CLSCF** and HSOSSCF!). Argument i must be 0. Implements **sc::SCF**. ### RefSymmSCMatrix sc::UnrestrictedSCF::gradient\_density ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### void sc::UnrestrictedSCF::init\_gradient ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### void sc::UnrestrictedSCF::init\_hessian ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### void sc::UnrestrictedSCF::init\_vector ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### void sc::UnrestrictedSCF::initial\_vector (int needv = `1`)` [protected]`, ` [virtual]` Reimplemented from **sc::SCF**. ### RefSymmSCMatrix sc::UnrestrictedSCF::lagrangian ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### int sc::UnrestrictedSCF::n\_fock\_matrices () const` [virtual]` Implements **sc::SCF**. ### double sc::UnrestrictedSCF::new\_density ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### double sc::UnrestrictedSCF::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**. ### RefSCMatrix sc::UnrestrictedSCF::oso\_alpha\_eigenvectors ()` [virtual]` Reimplemented from **sc::OneBodyWavefunction**. ### RefSCMatrix sc::UnrestrictedSCF::oso\_beta\_eigenvectors ()` [virtual]` Reimplemented from **sc::OneBodyWavefunction**. ### void sc::UnrestrictedSCF::print (std::ostream & = ExEnv::out0`()`) const` [virtual]` Print information about the object. Reimplemented from **sc::SCF**. ### void sc::UnrestrictedSCF::reset\_density ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### void sc::UnrestrictedSCF::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::SCF**. ### double sc::UnrestrictedSCF::scf\_energy ()` [protected]`, ` [virtual]` Implements **sc::SCF**. ### void sc::UnrestrictedSCF::set\_desired\_value\_accuracy (double eps)` [virtual]` Overload of **Function::set\_desired\_value\_accuracy()**. Must update accuracy of the eigenvalues and eigenvectors. Reimplemented from **sc::Function**. ### void sc::UnrestrictedSCF::set\_occupations (const RefDiagSCMatrix &)` [protected]`, ` [virtual]` Implements **sc::SCF**. ### int sc::UnrestrictedSCF::spin\_polarized ()` [virtual]` Return 1 if the alpha density is not equal to the beta density. Implements **sc::Wavefunction**. ### int sc::UnrestrictedSCF::spin\_unrestricted ()` [virtual]` Return 1 if the alpha orbitals are not equal to the beta orbitals. Reimplemented from **sc::SCF**. ### void sc::UnrestrictedSCF::symmetry\_changed ()` [virtual]` Call this if you have changed the molecular symmetry of the molecule contained by this **MolecularEnergy**. Reimplemented from **sc::SCF**. ## Author Generated automatically by Doxygen for MPQC from the source code.