Provided by: libsc-doc_2.3.1-22_all
NAME
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::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.
Author
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