man sc::Wavefunction (3): A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.

SYNOPSIS

#include <wfn.h>

Inherits sc::MolecularEnergy.

Inherited by sc::MBPT2, sc::OneBodyWavefunction, and sc::PsiWavefunction.

Public Member Functions

Wavefunction (StateIn &)

Wavefunction (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.
double density (const SCVector3 &)

double density_gradient (const SCVector3 &, double *)

double natural_orbital (const SCVector3 &r, int iorb)

double natural_orbital_density (const SCVector3 &r, int orb, double *orbval=0)

double orbital (const SCVector3 &r, int iorb, const RefSCMatrix &orbs)

double orbital_density (const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0)

double charge ()
Returns the charge.
virtual int nelectron ()=0
Returns the number of electrons.
virtual RefSymmSCMatrix density ()=0
Returns the SO density.
virtual RefSymmSCMatrix ao_density ()
Returns the AO density.
virtual RefSCMatrix natural_orbitals ()
Returns the natural orbitals.
virtual RefDiagSCMatrix natural_density ()
Returns the natural density (a diagonal matrix).
virtual int spin_polarized ()=0
Return 1 if the alpha density is not equal to the beta density.
virtual RefSymmSCMatrix alpha_density ()
Return alpha electron densities in the SO basis.
virtual RefSymmSCMatrix beta_density ()
Return beta electron densities in the SO basis.
virtual RefSymmSCMatrix alpha_ao_density ()
Return alpha electron densities in the AO basis.
virtual RefSymmSCMatrix beta_ao_density ()
Return beta electron densities in the AO basis.
virtual RefSCMatrix nao (double *atom_charges=0)
returns the ao to nao transformation matrix
virtual RefSymmSCMatrix overlap ()
Returns the SO overlap matrix.
virtual RefSymmSCMatrix core_hamiltonian ()
Returns the SO core Hamiltonian.
virtual double nuclear_repulsion_energy ()
Returns the nuclear repulsion energy.
void nuclear_repulsion_energy_gradient (double *g)
Computes the nuclear repulsion gradient.
virtual void nuclear_repulsion_energy_gradient (double **g)
Computes the nuclear repulsion gradient.
RefSCDimension ao_dimension ()
Atomic orbital dimension.
RefSCDimension so_dimension ()
Symmetry adapted orbital dimension.
RefSCDimension oso_dimension ()
Orthogonalized symmetry adapted orbital dimension.
Ref< SCMatrixKit > basis_matrixkit ()
Matrix kit for AO, SO, orthogonalized SO, and MO dimensioned matrices.
Ref< Molecule > molecule () const
Returns the Molecule.
Ref< GaussianBasisSet > basis () const
Returns the basis set.
Ref< GaussianBasisSet > atom_basis () const
Returns the basis set describing the nuclear charge distributions.
const double * atom_basis_coef () const
Returns the coefficients of the nuclear charge distribution basis functions.
Ref< Integral > integral ()
Returns the integral evaluator.
void symmetry_changed ()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
RefSCMatrix so_to_orthog_so ()
Returns a matrix which does the default transform from SO's to orthogonal SO's.
RefSCMatrix so_to_orthog_so_inverse ()
Returns the inverse of the transformation returned by so_to_orthog_so.
OverlapOrthog::OrthogMethod orthog_method () const
Returns the orthogonalization method.
void set_orthog_method (const OverlapOrthog::OrthogMethod &)
(Re)Sets the orthogonalization method and makes this obsolete
double lindep_tol () const
Returns the tolerance for linear dependencies.
void set_lindep_tol (double)
Re(Sets) the tolerance for linear dependencies.
void obsolete ()
Marks all results as being out of date.
void print (std::ostream &=ExEnv::out0()) const
Print information about the object.

Protected Member Functions

double min_orthog_res ()

double max_orthog_res ()

void copy_orthog_info (const Ref< Wavefunction > &)

Protected Attributes

int debug_

Detailed Description

A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.

Constructor & Destructor Documentation

sc::Wavefunction::Wavefunction (const Ref< KeyVal > &)

The KeyVal constructor. .IP "basis" 1c Specifies a GaussianBasisSet object. There is no default.

integral: Specifies an Integral object that computes the two electron integrals. The default is a IntegralV3 object.

orthog_method: This is a string that specifies the orthogonalization method to be used. It can be one one canonical, gramschmidt, or symmetric. The default is symmetric.

lindep_tol: The tolerance used to detect linearly dependent basis functions. The precise meaning depends on the orthogonalization method. The default value is 1e-8.

print_nao: This specifies a boolean value. If true the natural atomic orbitals will be printed. Not all wavefunction will be able to do this. The default is false.

print_npa: This specifies a boolean value. If true the natural population analysis will be printed. Not all wavefunction will be able to do this. The default is true if print_nao is true, otherwise it is false.

debug: This integer can be used to produce output for debugging. The default is 0.

Member Function Documentation

const double* sc::Wavefunction::atom_basis_coef () const

Returns the coefficients of the nuclear charge distribution basis functions.

virtual double sc::Wavefunction::nuclear_repulsion_energy () [virtual]

Returns the nuclear repulsion energy. This must be used instead of Molecule::nuclear_repulsion_energy() since there may be diffuse atomic charges.

virtual void sc::Wavefunction::nuclear_repulsion_energy_gradient (double ** g) [virtual]

Computes the nuclear repulsion gradient. This must be used instead of Molecule::nuclear_repulsion_1der() since there may be diffuse atomic charges. The gradient, g, is first zeroed. Its dimensions are g[natom][3].

void sc::Wavefunction::nuclear_repulsion_energy_gradient (double * g)

Computes the nuclear repulsion gradient. This must be used instead of Molecule::nuclear_repulsion_1der() since there may be diffuse atomic charges. The gradient, g, is zeroed and set to x_0, y_0, z_0, x_1, ... .

void sc::Wavefunction::obsolete () [virtual]

Marks all results as being out of date. Any subsequent access to results will cause Compute::compute() to be called.

Reimplemented from sc::Compute.

Reimplemented in sc::MBPT2, sc::MBPT2_R12, and sc::SCF.

void sc::Wavefunction::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::CLKS, sc::HSOSKS, sc::UKS, sc::MBPT2, sc::MBPT2_R12, sc::PsiWavefunction, sc::PsiSCF, sc::PsiCCSD, sc::PsiCCSD_T, sc::CLHF, sc::CLSCF, sc::HSOSHF, sc::HSOSSCF, sc::OSSHF, sc::OSSSCF, sc::SCF, sc::TCHF, sc::TCSCF, sc::UHF, sc::UnrestrictedSCF, sc::ExtendedHuckelWfn, sc::OneBodyWavefunction, and sc::HCoreWfn.

RefSCMatrix sc::Wavefunction::so_to_orthog_so ()

Returns a matrix which does the default transform from SO's to orthogonal SO's. This could be either the symmetric or canonical orthogonalization matrix. The row dimension is SO and the column dimension is ortho SO. An operator $O$ in the ortho SO basis is given by $X O X^T$ where $X$ is the return value of this function.

void sc::Wavefunction::symmetry_changed () [virtual]

Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.