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.

void init_sym_info ()

int form_occupations (int *&newocc, const int *oldocc)

ResultRefSymmSCMatrix density_

AccResultRefSCMatrix oso_eigenvectors_

AccResultRefDiagSCMatrix eigenvalues_

int nirrep_

int * nvecperirrep_

double * occupations_

double * alpha_occupations_

double * beta_occupations_

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.

Returns the alpha occupation.

The vector number in the MO basis is given as an argument.

Returns the alpha occupation.

The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented in sc::HSOSSCF, and sc::UnrestrictedSCF.

Returns the beta occupation.

The vector number in the MO basis is given as an argument.

Returns the beta occupation.

The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented in sc::HSOSSCF, and sc::UnrestrictedSCF.

Deprecated.

Use so_to_mo().t() instead.

Reimplemented in sc::UnrestrictedSCF.

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.

Return a guess vector.

The guess transforms the orthogonal SO basis to the MO basis.

Returns the MO to orthogonal-SO transformation matrix.

This returns the same matrix as oso_eigenvectors().

Returns the occupation.

The vector number in the MO basis is given as an argument.

Returns the occupation.

The irreducible representation and the vector number within that representation are given as arguments.

Implemented in sc::CLSCF, sc::HSOSSCF, and sc::UnrestrictedSCF.

Projects the density into the current basis set.

Returns an orthogonalized SO to MO transformation with the orbitals.

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::Wavefunction.

Reimplemented in sc::CLKS, sc::HSOSKS, sc::UKS, sc::CLHF, sc::CLSCF, sc::HSOSHF, sc::HSOSSCF, sc::SCF, sc::UHF, and sc::UnrestrictedSCF.

Overload of Function::set_desired_value_accuracy().

Must update accuracy of the eigenvectors and the eigenvalues

Reimplemented from sc::Function.

Reimplemented in sc::UnrestrictedSCF.