table of contents
sc::UnrestrictedSCF(3) | MPQC | sc::UnrestrictedSCF(3) |
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¶
RefSymmSCMatrix sc::UnrestrictedSCF::alpha_density () [virtual]¶
Return alpha electron densities in the SO basis.
Reimplemented from sc::Wavefunction.
RefDiagSCMatrix sc::UnrestrictedSCF::alpha_eigenvalues () [virtual]¶
Reimplemented from sc::OneBodyWavefunction.
RefSCMatrix sc::UnrestrictedSCF::alpha_eigenvectors () [virtual]¶
Reimplemented from 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.
RefSymmSCMatrix sc::UnrestrictedSCF::beta_density () [virtual]¶
Return beta electron densities in the SO basis.
Reimplemented from sc::Wavefunction.
RefDiagSCMatrix sc::UnrestrictedSCF::beta_eigenvalues () [virtual]¶
Reimplemented from sc::OneBodyWavefunction.
RefSCMatrix sc::UnrestrictedSCF::beta_eigenvectors () [virtual]¶
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.
double sc::UnrestrictedSCF::compute_vector (double &, double enuclear) [protected], [virtual]¶
Reimplemented from sc::SCF.
RefSymmSCMatrix sc::UnrestrictedSCF::density () [virtual]¶
Returns the SO density.
Implements sc::Wavefunction.
void sc::UnrestrictedSCF::done_gradient () [protected], [virtual]¶
Implements sc::SCF.
void sc::UnrestrictedSCF::done_hessian () [protected], [virtual]¶
Implements sc::SCF.
void sc::UnrestrictedSCF::done_vector () [protected], [virtual]¶
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.
RefDiagSCMatrix sc::UnrestrictedSCF::eigenvalues () [virtual]¶
Returns the MO basis eigenvalues.
Reimplemented from sc::SCF.
Ref< SCExtrapData > sc::UnrestrictedSCF::extrap_data () [protected], [virtual]¶
Implements sc::SCF.
Ref< SCExtrapError > sc::UnrestrictedSCF::extrap_error () [protected], [virtual]¶
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.
RefSymmSCMatrix sc::UnrestrictedSCF::gradient_density () [protected], [virtual]¶
Implements sc::SCF.
void sc::UnrestrictedSCF::init_gradient () [protected], [virtual]¶
Implements sc::SCF.
void sc::UnrestrictedSCF::init_hessian () [protected], [virtual]¶
Implements sc::SCF.
void sc::UnrestrictedSCF::init_vector () [protected], [virtual]¶
Implements sc::SCF.
void sc::UnrestrictedSCF::initial_vector (int needv = 1) [protected], [virtual]¶
Reimplemented from sc::SCF.
RefSymmSCMatrix sc::UnrestrictedSCF::lagrangian () [protected], [virtual]¶
Implements sc::SCF.
int sc::UnrestrictedSCF::n_fock_matrices () const [virtual]¶
Implements sc::SCF.
double sc::UnrestrictedSCF::new_density () [protected], [virtual]¶
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.
RefSCMatrix sc::UnrestrictedSCF::oso_alpha_eigenvectors () [virtual]¶
Reimplemented from sc::OneBodyWavefunction.
RefSCMatrix sc::UnrestrictedSCF::oso_beta_eigenvectors () [virtual]¶
Reimplemented from sc::OneBodyWavefunction.
void sc::UnrestrictedSCF::print (std::ostream & = ExEnv::out0()) const [virtual]¶
Print information about the object.
Reimplemented from sc::SCF.
void sc::UnrestrictedSCF::reset_density () [protected], [virtual]¶
Implements sc::SCF.
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.
double sc::UnrestrictedSCF::scf_energy () [protected], [virtual]¶
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::Function.
void sc::UnrestrictedSCF::set_occupations (const RefDiagSCMatrix &) [protected], [virtual]¶
Implements sc::SCF.
int sc::UnrestrictedSCF::spin_polarized () [virtual]¶
Return 1 if the alpha density is not equal to the beta density.
Implements sc::Wavefunction.
int sc::UnrestrictedSCF::spin_unrestricted () [virtual]¶
Return 1 if the alpha orbitals are not equal to the beta orbitals.
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.
Author¶
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Fri Dec 2 2022 | Version 2.3.1 |