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NAMEsc::OneBodyWavefunction - A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.SYNOPSIS#include <obwfn.h> Inherits sc::Wavefunction. Inherited by sc::ExtendedHuckelWfn, sc::HCoreWfn, and sc::SCF. Public Member FunctionsOneBodyWavefunction (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 Functionsvoid init_sym_info () int form_occupations (int *&newocc, const int *oldocc) Protected AttributesResultRefSymmSCMatrix density_ AccResultRefSCMatrix oso_eigenvectors_ AccResultRefDiagSCMatrix eigenvalues_ int nirrep_ int * nvecperirrep_ double * occupations_ double * alpha_occupations_ double * beta_occupations_ Additional Inherited MembersDetailed DescriptionA OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.Constructor & Destructor Documentationsc::OneBodyWavefunction::OneBodyWavefunction (const Ref< KeyVal > &)The KeyVal constructor.
Member Function Documentationvirtual 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 eigenvaluesReimplemented 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. AuthorGenerated automatically by Doxygen for MPQC from the source code.
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