sc::unrestrictedscf(3)
NAME
sc::UnrestrictedSCF - A base class for unrestricted self-consistentfield 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 () Deprecated. 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_
Detailed Description
A base class for unrestricted self-consistent-field methods.
Member Function Documentation
- 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.
- Reimplemented in sc::UKS, and sc::UHF.
- RefSCMatrix sc::UnrestrictedSCF::eigenvectors ()
- Deprecated.
- Use so_to_mo().t() instead.
- Reimplemented from sc::OneBodyWavefunction.
- RefDiagSCMatrix sc::UnrestrictedSCF::eigenvalues () [virtual]
- Returns the MO basis eigenvalues.
- Reimplemented from sc::SCF.
- 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.
- 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.
- 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::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.
- 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.
- 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::OneBodyWavefunction.
Author
- Generated automatically by Doxygen for MPQC from the source code.