28 #ifndef _chemistry_qc_wfn_obwfn_h 29 #define _chemistry_qc_wfn_obwfn_h 35 #include <chemistry/qc/wfn/wfn.h> 49 double *alpha_occupations_;
50 double *beta_occupations_;
58 int form_occupations(
int *&newocc,
const int *oldocc);
133 virtual double occupation(
int irrep,
int vectornum) = 0;
178 double orbital(
const SCVector3& r,
int iorb);
179 double orbital_density(
const SCVector3& r,
int iorb,
double* orbval = 0);
195 int ndocc,
int *docc,
int nsocc = 0,
int *socc = 0);
RefSCMatrix eigenvectors()
Deprecated.
RefSCMatrix orthog_so_to_mo()
Returns the orthogonal-SO to MO transformation matrix.
int spin_polarized()
Return 1 if the alpha density is not equal to the beta density.
virtual double alpha_occupation(int irrep, int vectornum)
Returns the alpha occupation.
RefDiagSCMatrix eigenvalues()
Returns the MO basis eigenvalues.
virtual double beta_occupation(int irrep, int vectornum)
Returns the beta occupation.
Serializes objects that derive from SavableState.
Definition: stateout.h:61
A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
Definition: obwfn.h:41
virtual double occupation(int irrep, int vectornum)=0
Returns the occupation.
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
double occupation(int irrep, int vectornum)
Returns the occupation.
RefSCMatrix so_to_mo()
These members give metrics and basis transformations using the covariant/contravariant tensor notatio...
RefSCMatrix mo_to_orthog_so()
Returns the MO to orthogonal-SO transformation matrix.
The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
Definition: matrix.h:380
int value_implemented() const
Information about the availability of values, gradients, and hessians.
A template class that maintains references counts.
Definition: ref.h:332
virtual RefSCMatrix projected_eigenvectors(const Ref< OneBodyWavefunction > &, int alp=1)
Projects the density into the current basis set.
int nelectron()
Returns the number of electrons.
The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization. ...
Definition: matrix.h:261
virtual RefDiagSCMatrix eigenvalues()=0
Returns the MO basis eigenvalues.
RefSCMatrix oso_eigenvectors()
Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
void print(std::ostream &o=ExEnv::out0()) const
Print information about the object.
Restores objects that derive from SavableState.
Definition: statein.h:70
void save_data_state(StateOut &)
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR ...
static std::ostream & out0()
Return an ostream that writes from node 0.
The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
Definition: matrix.h:135
A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.
Definition: wfn.h:48
virtual RefSCMatrix oso_eigenvectors()=0
Returns the orthogonal MO (columns) to orthogonal-SO (rows) transformation matrix.
int spin_unrestricted()
Return 1 if the alpha orbitals are not equal to the beta orbitals.
virtual int spin_unrestricted()=0
Return 1 if the alpha orbitals are not equal to the beta orbitals.
virtual RefSCMatrix hcore_guess()
Return a guess vector.
RefSymmSCMatrix density()
Returns the SO density.
void set_desired_value_accuracy(double eps)
Overload of Function::set_desired_value_accuracy().
RefSCMatrix mo_to_so()
Returns the MO to SO transformation matrix.
void symmetry_changed()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnerg...