--- name: "sc_OneBodyWavefunction" section: "3" platform: "linux" package: "libsc-doc" version: "2.3.1-22" release: "Debian 12 (Bookworm)" platforms: ["linux"] url: "https://new.carta.tech/sc_OneBodyWavefunction" --- # sc\_OneBodyWavefunction(3) A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. ## NAME sc::OneBodyWavefunction - A **OneBodyWavefunction** is a **MolecularEnergy** that solves an effective one-body problem. ## SYNOPSIS `#include ` Inherits **sc::Wavefunction**. Inherited by **sc::ExtendedHuckelWfn**, **sc::HCoreWfn**, and **sc::SCF**. ### Public Member Functions **OneBodyWavefunction** (**StateIn** &)\ **OneBodyWavefunction** (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. int **nelectron** ()\ Returns the number of electrons. void **set\_desired\_value\_accuracy** (double eps)\ Overload of **Function::set\_desired\_value\_accuracy()**. **RefSCMatrix** **so\_to\_mo** ()\ Returns the **SO** to MO transformation matrix. **RefSCMatrix** **orthog\_so\_to\_mo** ()\ Returns the orthogonal-SO to MO transformation matrix. **RefSCMatrix** **mo\_to\_so** ()\ Returns the MO to **SO** transformation matrix. **RefSCMatrix** **mo\_to\_orthog\_so** ()\ Returns the MO to orthogonal-SO transformation matrix. **RefSCMatrix** **eigenvectors** ()\ Deprecated. virtual **RefSCMatrix** **oso\_eigenvectors** ()=0\ Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix. virtual **RefDiagSCMatrix** **eigenvalues** ()=0\ Returns the MO basis eigenvalues. virtual double **occupation** (int irrep, int vectornum)=0\ Returns the occupation. double **occupation** (int vectornum)\ Returns the occupation. virtual int **spin\_unrestricted** ()=0\ Return 1 if the alpha orbitals are not equal to the beta orbitals. virtual double **alpha\_occupation** (int irrep, int vectornum)\ Returns the alpha occupation. virtual double **beta\_occupation** (int irrep, int vectornum)\ Returns the beta occupation. double **alpha\_occupation** (int vectornum)\ Returns the alpha occupation. double **beta\_occupation** (int vectornum)\ Returns the beta occupation. virtual **RefSCMatrix** **oso\_alpha\_eigenvectors** ()\ virtual **RefSCMatrix** **oso\_beta\_eigenvectors** ()\ virtual **RefSCMatrix** **alpha\_eigenvectors** ()\ virtual **RefSCMatrix** **beta\_eigenvectors** ()\ virtual **RefDiagSCMatrix** **alpha\_eigenvalues** ()\ virtual **RefDiagSCMatrix** **beta\_eigenvalues** ()\ virtual **RefDiagSCMatrix** **projected\_eigenvalues** (const **Ref**\< **OneBodyWavefunction** \> &, int alp=1)\ virtual **RefSCMatrix** **projected\_eigenvectors** (const **Ref**\< **OneBodyWavefunction** \> &, int alp=1)\ Projects the density into the current basis set. virtual **RefSCMatrix** **hcore\_guess** ()\ Return a guess vector. virtual **RefSCMatrix** **hcore\_guess** (**RefDiagSCMatrix** &val)\ Return a guess vector and the eigenvalues. void **symmetry\_changed** ()\ Call this if you have changed the molecular symmetry of the molecule contained by this **MolecularEnergy**. double **orbital** (const **SCVector3** &r, int iorb)\ double **orbital\_density** (const **SCVector3** &r, int iorb, double \*orbval=0)\ void **print** (std::ostream &o=**ExEnv::out0**()) const\ Print information about the object. ### Protected Member Functions void **init\_sym\_info** ()\ int **form\_occupations** (int \*&newocc, const int \*oldocc)\ ### Protected Attributes **ResultRefSymmSCMatrix** **density\_**\ **AccResultRefSCMatrix** **oso\_eigenvectors\_**\ **AccResultRefDiagSCMatrix** **eigenvalues\_**\ int **nirrep\_**\ int \* **nvecperirrep\_**\ double \* **occupations\_**\ double \* **alpha\_occupations\_**\ double \* **beta\_occupations\_**\ ### Additional Inherited Members ## Detailed Description A **OneBodyWavefunction** is a **MolecularEnergy** that solves an effective one-body problem. ## Constructor & Destructor Documentation ### sc::OneBodyWavefunction::OneBodyWavefunction (const Ref\< KeyVal \> &) The **KeyVal** constructor. - `eigenvector_accuracy` Gives the accuracy to which eigenvectors are initially computed. The default 1.0e-7. Accuracies are usually adjusted as needed anyway, so it should not be necessary to change this. ## Member Function Documentation ### virtual double sc::OneBodyWavefunction::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 in **sc::HSOSSCF**, **sc::OSSSCF**, **sc::TCSCF**, and **sc::UnrestrictedSCF**. ### double sc::OneBodyWavefunction::alpha\_occupation (int vectornum) Returns the alpha occupation. The vector number in the MO basis is given as an argument. ### virtual double sc::OneBodyWavefunction::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 in **sc::HSOSSCF**, **sc::OSSSCF**, **sc::TCSCF**, and **sc::UnrestrictedSCF**. ### double sc::OneBodyWavefunction::beta\_occupation (int vectornum) Returns the beta occupation. The vector number in the MO basis is given as an argument. ### virtual RefDiagSCMatrix sc::OneBodyWavefunction::eigenvalues ()` [pure virtual]` Returns the MO basis eigenvalues. Implemented in **sc::SCF**, **sc::UnrestrictedSCF**, **sc::ExtendedHuckelWfn**, and **sc::HCoreWfn**. ### RefSCMatrix sc::OneBodyWavefunction::eigenvectors () Deprecated. Use **so\_to\_mo()**.t() instead. ### virtual RefSCMatrix sc::OneBodyWavefunction::hcore\_guess ()` [virtual]` Return a guess vector. The guess transforms the orthogonal **SO** basis to the MO basis. ### virtual RefSCMatrix sc::OneBodyWavefunction::hcore\_guess (RefDiagSCMatrix & val)` [virtual]` Return a guess vector and the eigenvalues. The guess ransforms the orthogonal **SO** basis to the MO basis. Storage for the eigenvalues will be allocated. ### RefSCMatrix sc::OneBodyWavefunction::mo\_to\_orthog\_so () Returns the MO to orthogonal-SO transformation matrix. This returns the same matrix as **oso\_eigenvectors()**. ### int sc::OneBodyWavefunction::nelectron ()` [virtual]` Returns the number of electrons. Implements **sc::Wavefunction**. ### virtual double sc::OneBodyWavefunction::occupation (int irrep, int vectornum)` [pure virtual]` Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments. Implemented in **sc::OSSSCF**, **sc::TCSCF**, **sc::CLSCF**, **sc::HSOSSCF**, **sc::ExtendedHuckelWfn**, **sc::HCoreWfn**, and **sc::UnrestrictedSCF**. ### double sc::OneBodyWavefunction::occupation (int vectornum) Returns the occupation. The vector number in the MO basis is given as an argument. ### virtual RefSCMatrix sc::OneBodyWavefunction::oso\_eigenvectors ()` [pure virtual]` Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix. Implemented in **sc::SCF**, **sc::ExtendedHuckelWfn**, and **sc::HCoreWfn**. ### void sc::OneBodyWavefunction::print (std::ostream & = ExEnv::out0`()`) const` [virtual]` Print information about the object. Reimplemented from **sc::MolecularEnergy**. ### virtual RefSCMatrix sc::OneBodyWavefunction::projected\_eigenvectors (const Ref\< OneBodyWavefunction \> &, int alp = `1`)` [virtual]` Projects the density into the current basis set. Returns an orthogonalized **SO** to MO transformation with the orbitals. ### void sc::OneBodyWavefunction::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**. Reimplemented in **sc::HCoreWfn**. ### void sc::OneBodyWavefunction::set\_desired\_value\_accuracy (double eps)` [virtual]` Overload of **Function::set\_desired\_value\_accuracy()**. Must update accuracy of the eigenvectors and the eigenvalues Reimplemented from **sc::Function**. ### virtual int sc::OneBodyWavefunction::spin\_unrestricted ()` [pure virtual]` Return 1 if the alpha orbitals are not equal to the beta orbitals. Implemented in **sc::SCF**, **sc::UnrestrictedSCF**, **sc::ExtendedHuckelWfn**, and **sc::HCoreWfn**. ### void sc::OneBodyWavefunction::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.