sc_OneBodyWavefunction man page

sc::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 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 ()
These members give metrics and basis transformations using the covariant/contravariant tensor notation.
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

Detailed Description

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

Constructor & Destructor Documentation

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.

Member Function Documentation

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

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

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::HCoreWfn, sc::SCF, sc::UnrestrictedSCF, and sc::ExtendedHuckelWfn.

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

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::HCoreWfn, sc::SCF, and sc::ExtendedHuckelWfn.

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.

RefSCMatrix sc::OneBodyWavefunction::so_to_mo ()

These members give metrics and basis transformations using the covariant/contravariant tensor notation. Returns the transformation matrix that converts a contravariant SO tensor index to a contravariant MO tensor index. Returns the transformation matrix that converts a covariant SO tensor index to a covariant MO tensor index. Returns the transformation matrix that converts a contravariant MO tensor index to a contravariant SO tensor index. Returns the transformation matrix that converts a covariant MO tensor index to a covariant SO tensor index. Returns the metric for converting a covariant SO index into a contravariant one. Returns the metric for converting a contravariant SO index into a covariant one. Returns the SO to MO transformation matrix.

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.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC