#include <uscf.h>
Inheritance diagram for sc::UnrestrictedSCF:
Public Methods | |
| UnrestrictedSCF (StateIn &) | |
| UnrestrictedSCF (const Ref< KeyVal > &) | |
| ~UnrestrictedSCF () | |
| 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. More... | |
| RefSCMatrix | eigenvectors () |
| Deprecated. More... | |
| 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. More... | |
| double | alpha_occupation (int, int) |
| Returns the alpha occupation. More... | |
| double | beta_occupation (int, int) |
| Returns the beta occupation. More... | |
| 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) |
| RefSymmSCMatrix | effective_fock () |
Protected Methods | |
| Ref< SCExtrapError > | extrap_error () |
| double | compute_vector (double &) |
| 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_ |
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Returns the alpha occupation. The irreducible representation and the vector number within that representation are given as arguments. Reimplemented from sc::OneBodyWavefunction. |
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Returns the beta occupation. The irreducible representation and the vector number within that representation are given as arguments. Reimplemented from sc::OneBodyWavefunction. |
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Deprecated. Use so_to_mo().t() instead. Reimplemented from sc::OneBodyWavefunction. |
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Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments. Implements sc::OneBodyWavefunction. |
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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. |