#include <uscf.h>
Inheritance diagram for sc::UnrestrictedSCF:
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_ |
void sc::UnrestrictedSCF::save_data_state | ( | StateOut & | ) | [virtual] |
RefSCMatrix sc::UnrestrictedSCF::eigenvectors | ( | ) |
RefDiagSCMatrix sc::UnrestrictedSCF::eigenvalues | ( | ) | [virtual] |
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] |
RefSymmSCMatrix sc::UnrestrictedSCF::effective_fock | ( | ) | [virtual] |
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.