sc::OneBodyWavefunction(3) | MPQC | sc::OneBodyWavefunction(3) |
sc::OneBodyWavefunction - A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
#include <obwfn.h>
Inherits sc::Wavefunction.
Inherited by sc::ExtendedHuckelWfn, sc::HCoreWfn, and sc::SCF.
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_
A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
The KeyVal constructor.
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.
Returns the alpha 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::UnrestrictedSCF, sc::TCSCF, sc::OSSSCF, and sc::HSOSSCF.
Returns the beta occupation. The vector number in the MO basis is given as an argument.
Deprecated. Use so_to_mo().t() instead.
Return a guess vector. The guess transforms the orthogonal SO basis to the MO basis.
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.
Returns the MO to orthogonal-SO transformation matrix. This returns the same matrix as oso_eigenvectors().
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.
Returns the occupation. The vector number in the MO basis is given as an argument.
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::MolecularEnergy.
Reimplemented in sc::HCoreWfn.
Overload of Function::set_desired_value_accuracy(). Must update accuracy of the eigenvectors and the eigenvalues
Reimplemented from sc::Function.
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Sun Oct 4 2020 | Version 2.3.1 |