--- name: "sc_Wavefunction" section: "3" platform: "linux" package: "libsc-doc" version: "2.3.1-22" release: "Debian 12 (Bookworm)" platforms: ["linux"] url: "https://new.carta.tech/sc_Wavefunction" --- # sc\_Wavefunction(3) A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet. ## NAME sc::Wavefunction - A **Wavefunction** is a **MolecularEnergy** that utilizies a **GaussianBasisSet**. ## SYNOPSIS `#include ` Inherits **sc::MolecularEnergy**. Inherited by **sc::MBPT2**, **sc::OneBodyWavefunction**, and **sc::PsiWavefunction**. ### Public Member Functions **Wavefunction** (**StateIn** &)\ **Wavefunction** (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. double **density** (const **SCVector3** &)\ double **density\_gradient** (const **SCVector3** &, double \*)\ double **natural\_orbital** (const **SCVector3** &r, int iorb)\ double **natural\_orbital\_density** (const **SCVector3** &r, int orb, double \*orbval=0)\ double **orbital** (const **SCVector3** &r, int iorb, const **RefSCMatrix** &orbs)\ double **orbital\_density** (const **SCVector3** &r, int iorb, const **RefSCMatrix** &orbs, double \*orbval=0)\ double **charge** ()\ Returns the charge. virtual int **nelectron** ()=0\ Returns the number of electrons. virtual **RefSymmSCMatrix** **density** ()=0\ Returns the **SO** density. virtual **RefSymmSCMatrix** **ao\_density** ()\ Returns the AO density. virtual **RefSCMatrix** **natural\_orbitals** ()\ Returns the natural orbitals. virtual **RefDiagSCMatrix** **natural\_density** ()\ Returns the natural density (a diagonal matrix). virtual int **spin\_polarized** ()=0\ Return 1 if the alpha density is not equal to the beta density. virtual **RefSymmSCMatrix** **alpha\_density** ()\ Return alpha electron densities in the **SO** basis. virtual **RefSymmSCMatrix** **beta\_density** ()\ Return beta electron densities in the **SO** basis. virtual **RefSymmSCMatrix** **alpha\_ao\_density** ()\ Return alpha electron densities in the AO basis. virtual **RefSymmSCMatrix** **beta\_ao\_density** ()\ Return beta electron densities in the AO basis. virtual **RefSCMatrix** **nao** (double \*atom\_charges=0)\ returns the ao to nao transformation matrix virtual **RefSymmSCMatrix** **overlap** ()\ Returns the **SO** overlap matrix. virtual **RefSymmSCMatrix** **core\_hamiltonian** ()\ Returns the **SO** core Hamiltonian. virtual double **nuclear\_repulsion\_energy** ()\ Returns the nuclear repulsion energy. void **nuclear\_repulsion\_energy\_gradient** (double \*g)\ Computes the nuclear repulsion gradient. virtual void **nuclear\_repulsion\_energy\_gradient** (double \*\*g)\ Computes the nuclear repulsion gradient. **RefSCDimension** **ao\_dimension** ()\ Atomic orbital dimension. **RefSCDimension** **so\_dimension** ()\ Symmetry adapted orbital dimension. **RefSCDimension** **oso\_dimension** ()\ Orthogonalized symmetry adapted orbital dimension. **Ref**\< **SCMatrixKit** \> **basis\_matrixkit** ()\ Matrix kit for AO, **SO**, orthogonalized **SO**, and MO dimensioned matrices. **Ref**\< **Molecule** \> **molecule** () const\ Returns the **Molecule**. **Ref**\< **GaussianBasisSet** \> **basis** () const\ Returns the basis set. **Ref**\< **GaussianBasisSet** \> **atom\_basis** () const\ Returns the basis set describing the nuclear charge distributions. const double \* **atom\_basis\_coef** () const\ Returns the coefficients of the nuclear charge distribution basis functions. **Ref**\< **Integral** \> **integral** ()\ Returns the integral evaluator. void **symmetry\_changed** ()\ Call this if you have changed the molecular symmetry of the molecule contained by this **MolecularEnergy**. **RefSCMatrix** **so\_to\_orthog\_so** ()\ Returns a matrix which does the default transform from **SO**'s to orthogonal **SO**'s. **RefSCMatrix** **so\_to\_orthog\_so\_inverse** ()\ Returns the inverse of the transformation returned by so\_to\_orthog\_so. **OverlapOrthog::OrthogMethod** **orthog\_method** () const\ Returns the orthogonalization method. void **set\_orthog\_method** (const **OverlapOrthog::OrthogMethod** &)\ (Re)Sets the orthogonalization method and makes this obsolete double **lindep\_tol** () const\ Returns the tolerance for linear dependencies. void **set\_lindep\_tol** (double)\ Re(Sets) the tolerance for linear dependencies. void **obsolete** ()\ Marks all results as being out of date. void **print** (std::ostream &=**ExEnv::out0**()) const\ Print information about the object. ### Protected Member Functions double **min\_orthog\_res** ()\ double **max\_orthog\_res** ()\ void **copy\_orthog\_info** (const **Ref**\< **Wavefunction** \> &)\ ### Protected Attributes int **debug\_**\ ### Additional Inherited Members ## Detailed Description A **Wavefunction** is a **MolecularEnergy** that utilizies a **GaussianBasisSet**. ## Constructor & Destructor Documentation ### sc::Wavefunction::Wavefunction (const Ref\< KeyVal \> &) The **KeyVal** constructor. - `basis` Specifies a **GaussianBasisSet** object. There is no default. - `integral` Specifies an **Integral** object that computes the two electron integrals. The default is a **IntegralV3** object. - `orthog_method` This is a string that specifies the orthogonalization method to be used. It can be one one canonical, gramschmidt, or symmetric. The default is symmetric. - `lindep_tol` The tolerance used to detect linearly dependent basis functions. The precise meaning depends on the orthogonalization method. The default value is 1e-8. - `print_nao` This specifies a boolean value. If true the natural atomic orbitals will be printed. Not all wavefunction will be able to do this. The default is false. - `print_npa` This specifies a boolean value. If true the natural population analysis will be printed. Not all wavefunction will be able to do this. The default is true if print\_nao is true, otherwise it is false. - `debug` This integer can be used to produce output for debugging. The default is 0. ## Member Function Documentation ### virtual RefSymmSCMatrix sc::Wavefunction::alpha\_density ()` [virtual]` Return alpha electron densities in the **SO** basis. Reimplemented in **sc::HSOSSCF**, **sc::OSSSCF**, **sc::TCSCF**, and **sc::UnrestrictedSCF**. ### virtual RefSymmSCMatrix sc::Wavefunction::beta\_density ()` [virtual]` Return beta electron densities in the **SO** basis. Reimplemented in **sc::HSOSSCF**, **sc::OSSSCF**, **sc::TCSCF**, and **sc::UnrestrictedSCF**. ### virtual RefSymmSCMatrix sc::Wavefunction::density ()` [pure virtual]` Returns the **SO** density. Implemented in **sc::CLKS**, **sc::MBPT2**, **sc::MBPT2\_R12**, **sc::PsiWavefunction**, **sc::CLSCF**, **sc::HSOSSCF**, **sc::OSSSCF**, **sc::TCSCF**, **sc::UnrestrictedSCF**, **sc::ExtendedHuckelWfn**, and **sc::HCoreWfn**. ### Ref\< Molecule \> sc::Wavefunction::molecule () const` [virtual]` Returns the **Molecule**. Reimplemented from **sc::MolecularEnergy**. ### virtual int sc::Wavefunction::nelectron ()` [pure virtual]` Returns the number of electrons. Implemented in **sc::MBPT2**, **sc::PsiWavefunction**, and **sc::OneBodyWavefunction**. ### virtual double sc::Wavefunction::nuclear\_repulsion\_energy ()` [virtual]` Returns the nuclear repulsion energy. This must be used instead of **Molecule::nuclear\_repulsion\_energy()** since there may be diffuse atomic charges. ### virtual void sc::Wavefunction::nuclear\_repulsion\_energy\_gradient (double \*\* g)` [virtual]` Computes the nuclear repulsion gradient. This must be used instead of **Molecule::nuclear\_repulsion\_1der()** since there may be diffuse atomic charges. The gradient, g, is first zeroed. Its dimensions are g\[natom\]\[3\]. ### void sc::Wavefunction::nuclear\_repulsion\_energy\_gradient (double \* g) Computes the nuclear repulsion gradient. This must be used instead of **Molecule::nuclear\_repulsion\_1der()** since there may be diffuse atomic charges. The gradient, g, is zeroed and set to x\_0, y\_0, z\_0, x\_1, ... . ### void sc::Wavefunction::obsolete ()` [virtual]` Marks all results as being out of date. Any subsequent access to results will cause **Compute::compute()** to be called. Reimplemented from **sc::Compute**. ### void sc::Wavefunction::print (std::ostream & = ExEnv::out0`()`) const` [virtual]` Print information about the object. Reimplemented from **sc::MolecularEnergy**. ### void sc::Wavefunction::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**. ### RefSCMatrix sc::Wavefunction::so\_to\_orthog\_so () Returns a matrix which does the default transform from **SO**'s to orthogonal **SO**'s. This could be either the symmetric or canonical orthogonalization matrix. The row dimension is **SO** and the column dimension is ortho **SO**. An operator $O$ in the ortho **SO** basis is given by $X O X^T$ where $X$ is the return value of this function. ### virtual int sc::Wavefunction::spin\_polarized ()` [pure virtual]` Return 1 if the alpha density is not equal to the beta density. Implemented in **sc::MBPT2**, **sc::PsiCLHF**, **sc::PsiHSOSHF**, **sc::PsiUHF**, **sc::PsiCCSD**, **sc::PsiCCSD\_T**, **sc::CLSCF**, **sc::HSOSSCF**, **sc::OSSSCF**, **sc::TCSCF**, **sc::UnrestrictedSCF**, **sc::ExtendedHuckelWfn**, and **sc::HCoreWfn**. ### void sc::Wavefunction::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.