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OneBodyWavefunction Class Reference

A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem. More...

#include <obwfn.h>

Inheritance diagram for OneBodyWavefunction::

Wavefunction MolecularEnergy Function SavableState Compute DescribedClass RefCount Identity SCF CLSCF HSOSSCF UnrestrictedSCF CLHF HSOSHF List of all members.

Public Methods

 OneBodyWavefunction (StateIn &)
 OneBodyWavefunction (const Ref< KeyVal > &)
 The KeyVal constructor. More...

 ~OneBodyWavefunction ()
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. More...

int nelectron ()
 Returns the number of electrons.

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. More...

RefSCMatrix eigenvectors ()
 Deprecated. More...

virtual RefSCMatrix oso_eigenvectors ()=0
 Returns the orthogonal MO to orthogonal-SO transformation matrix.

virtual RefDiagSCMatrix eigenvalues ()=0
 Returns the MO basis eigenvalues.

virtual double occupation (int irrep, int vectornum)=0
 Returns the occupation. More...

double occupation (int vectornum)
 Returns the occupation. More...

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. More...

virtual double beta_occupation (int irrep, int vectornum)
 Returns the beta occupation. More...

double alpha_occupation (int vectornum)
 Returns the alpha occupation. More...

double beta_occupation (int vectornum)
 Returns the beta occupation. More...

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. More...

virtual RefSCMatrix hcore_guess ()
 Return a guess vector. More...

virtual RefSCMatrix hcore_guess (RefDiagSCMatrix &val)
 Return a guess vector and the eigenvalues. More...

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::out()) const
 Print information about the object.


Protected Methods

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_

Detailed Description

A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.


Constructor & Destructor Documentation

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

double OneBodyWavefunction::alpha_occupation int    vectornum
 

Returns the alpha occupation.

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

virtual double 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 HSOSSCF, and UnrestrictedSCF.

double OneBodyWavefunction::beta_occupation int    vectornum
 

Returns the beta occupation.

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

virtual double 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 HSOSSCF, and UnrestrictedSCF.

RefSCMatrix OneBodyWavefunction::eigenvectors  
 

Deprecated.

Use so_to_mo().t() instead.

Reimplemented in UnrestrictedSCF.

virtual RefSCMatrix 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.

virtual RefSCMatrix OneBodyWavefunction::hcore_guess   [virtual]
 

Return a guess vector.

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

RefSCMatrix OneBodyWavefunction::mo_to_orthog_so  
 

Returns the MO to orthogonal-SO transformation matrix.

This returns the same matrix as oso_eigenvectors().

double OneBodyWavefunction::occupation int    vectornum
 

Returns the occupation.

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

virtual double OneBodyWavefunction::occupation int    ir,
int    vectornum
[pure virtual]
 

Returns the occupation.

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

Reimplemented in CLSCF, HSOSSCF, and UnrestrictedSCF.

virtual RefSCMatrix 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 OneBodyWavefunction::save_data_state StateOut   s [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 Wavefunction.

Reimplemented in CLHF, CLSCF, HSOSHF, HSOSSCF, SCF, and UnrestrictedSCF.


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