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¶

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.

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::UnrestrictedSCF, sc::TCSCF, sc::OSSSCF, and sc::HSOSSCF.

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::UnrestrictedSCF, sc::TCSCF, sc::OSSSCF, and sc::HSOSSCF.

double sc::OneBodyWavefunction::beta_occupation (int vectornum)¶

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

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().

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::UnrestrictedSCF, sc::HCoreWfn, sc::ExtendedHuckelWfn, sc::HSOSSCF, sc::CLSCF, sc::TCSCF, and sc::OSSSCF.

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::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.