sc_UnrestrictedSCF man page

sc::UnrestrictedSCF — A base class for unrestricted self-consistent-field methods.

Synopsis

#include <uscf.h>

Inherits sc::SCF.

Inherited by sc::UHF, and sc::UKS.

Public Member Functions

UnrestrictedSCF (StateIn &)

UnrestrictedSCF (const Ref< KeyVal > &)

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.
RefSCMatrix eigenvectors ()

RefDiagSCMatrix eigenvalues ()
Returns the MO basis eigenvalues.
RefSCMatrix oso_alpha_eigenvectors ()

RefSCMatrix alpha_eigenvectors ()

RefDiagSCMatrix alpha_eigenvalues ()

RefSCMatrix oso_beta_eigenvectors ()

RefSCMatrix beta_eigenvectors ()

RefDiagSCMatrix beta_eigenvalues ()

RefSymmSCMatrix alpha_density ()
Return alpha electron densities in the SO basis.
RefSymmSCMatrix beta_density ()
Return beta electron densities in the SO basis.
RefSymmSCMatrix density ()
Returns the SO density.
void symmetry_changed ()
Call this if you have changed the molecular symmetry of the molecule contained by this MolecularEnergy.
double occupation (int, int)
Returns the occupation.
double alpha_occupation (int, int)
Returns the alpha occupation.
double beta_occupation (int, int)
Returns the beta occupation.
int spin_polarized ()
Return 1 if the alpha density is not equal to the beta density.
int spin_unrestricted ()
Return 1 if the alpha orbitals are not equal to the beta orbitals.
void print (std::ostream &o=ExEnv::out0()) const
Print information about the object.
int n_fock_matrices () const

RefSymmSCMatrix fock (int i)
Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT -- compare this to CLSCF and HSOSSCF!).
RefSymmSCMatrix effective_fock ()
Spin-unrestricted SCF methods do not define effective Fock matrix, thus this function should never be called.
void set_desired_value_accuracy (double eps)
Overload of Function::set_desired_value_accuracy().

Protected Member Functions

Ref< SCExtrapError > extrap_error ()

double compute_vector (double &, double enuclear)

void initial_vector (int needv=1)

void set_occupations (const RefDiagSCMatrix &)

void set_occupations (const RefDiagSCMatrix &, const RefDiagSCMatrix &)

void init_vector ()

void done_vector ()

double new_density ()

void reset_density ()

double scf_energy ()

Ref< SCExtrapData > extrap_data ()

void init_gradient ()

void done_gradient ()

RefSymmSCMatrix lagrangian ()

RefSymmSCMatrix gradient_density ()

void init_hessian ()

void done_hessian ()

void two_body_deriv_hf (double *grad, double exchange_fraction)

Protected Attributes

Ref< PointGroup > most_recent_pg_

int user_occupations_

int tnalpha_

int tnbeta_

int nirrep_

int * nalpha_

int * nbeta_

int * initial_nalpha_

int * initial_nbeta_

AccResultRefSCMatrix oso_eigenvectors_beta_

AccResultRefDiagSCMatrix eigenvalues_beta_

ResultRefSymmSCMatrix focka_

ResultRefSymmSCMatrix fockb_

Ref< TwoBodyInt > tbi_

RefSymmSCMatrix densa_

RefSymmSCMatrix densb_

RefSymmSCMatrix gmata_

RefSymmSCMatrix gmatb_

RefSymmSCMatrix diff_densa_

RefSymmSCMatrix diff_densb_

Additional Inherited Members

Detailed Description

A base class for unrestricted self-consistent-field methods.

Member Function Documentation

double sc::UnrestrictedSCF::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 from sc::OneBodyWavefunction.

double sc::UnrestrictedSCF::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 from sc::OneBodyWavefunction.

RefSymmSCMatrix sc::UnrestrictedSCF::effective_fock () [virtual]

Spin-unrestricted SCF methods do not define effective Fock matrix, thus this function should never be called.

Implements sc::SCF.

RefDiagSCMatrix sc::UnrestrictedSCF::eigenvalues () [virtual]

Returns the MO basis eigenvalues.

Reimplemented from sc::SCF.

RefSymmSCMatrix sc::UnrestrictedSCF::fock (int i) [virtual]

Returns alpha (i==0) or beta (i==1) Fock matrix in AO basis (including XC contribution in KS DFT -- compare this to CLSCF and HSOSSCF!). Argument i must be 0.

Implements sc::SCF.

double sc::UnrestrictedSCF::occupation (int irrep, int vectornum) [virtual]

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

Implements sc::OneBodyWavefunction.

void sc::UnrestrictedSCF::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::SCF.

void sc::UnrestrictedSCF::set_desired_value_accuracy (double eps) [virtual]

Overload of Function::set_desired_value_accuracy(). Must update accuracy of the eigenvalues and eigenvectors.

Reimplemented from sc::Function.

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

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

Reimplemented from sc::SCF.

Author

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Info

Fri May 6 2016 Version 2.3.1 MPQC