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sc::UnrestrictedSCF Member List This is the complete list of members for sc::UnrestrictedSCF, including all inherited members. Access enum name (defined in sc::SCF) sc::SCF [protected] Accum enum value (defined in sc::SCF) sc::SCF [protected] accumddh_ (defined in sc::SCF) sc::SCF [protected] accumdih_ (defined in sc::SCF) sc::SCF [protected] actual_gradient_accuracy() const (defined in sc::Function) sc::Function [virtual] actual_hessian_accuracy() const (defined in sc::Function) sc::Function [virtual] actual_value_accuracy() const sc::Function [virtual] alpha_ao_density() sc::Wavefunction [virtual] alpha_density() sc::UnrestrictedSCF [virtual] alpha_eigenvalues() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [virtual] alpha_eigenvectors() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [virtual] alpha_occupation(int, int) sc::UnrestrictedSCF [virtual] sc::SCF::alpha_occupation(int vectornum) sc::OneBodyWavefunction alpha_occupations_ (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [protected] always_use_guess_wfn_ (defined in sc::SCF) sc::SCF [protected] ao_density() sc::Wavefunction [virtual] ao_dimension() sc::Wavefunction ao_fock(double accuracy)=0 (defined in sc::SCF) sc::SCF [protected, pure virtual] basis() const sc::Wavefunction basis_matrixkit() sc::Wavefunction beta_ao_density() sc::Wavefunction [virtual] beta_density() sc::UnrestrictedSCF [virtual] beta_eigenvalues() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [virtual] beta_eigenvectors() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [virtual] beta_occupation(int, int) sc::UnrestrictedSCF [virtual] sc::SCF::beta_occupation(int vectornum) sc::OneBodyWavefunction beta_occupations_ (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [protected] Canonical enum value (defined in sc::Wavefunction) sc::Wavefunction change_coordinates() sc::MolecularEnergy [virtual] charge() sc::Wavefunction class_desc() const sc::DescribedClass class_name() const sc::DescribedClass class_version() const sc::DescribedClass Compute() (defined in sc::Compute) sc::Compute compute() sc::SCF [protected, virtual] compute_gradient(const RefSCVector &) (defined in sc::SCF) sc::SCF [protected, virtual] compute_guess_ (defined in sc::SCF) sc::SCF [protected] compute_hessian(const RefSymmSCMatrix &) (defined in sc::SCF) sc::SCF [protected, virtual] compute_vector(double &) (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction) sc::Wavefunction [protected] core_hamiltonian() sc::Wavefunction [virtual] debug_ (defined in sc::Wavefunction) sc::Wavefunction [protected] dens_reset_freq_ (defined in sc::SCF) sc::SCF [protected] densa_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] densb_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] density() sc::UnrestrictedSCF [virtual] density(const SCVector3 &) (defined in sc::Wavefunction) sc::Wavefunction density_ (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [protected] density_gradient(const SCVector3 &, double *) (defined in sc::Wavefunction) sc::Wavefunction dereference() sc::RefCount [inline] DescribedClass() (defined in sc::DescribedClass) sc::DescribedClass DescribedClass(const DescribedClass &) (defined in sc::DescribedClass) sc::DescribedClass desired_gradient_accuracy() const (defined in sc::Function) sc::Function [virtual] desired_hessian_accuracy() const (defined in sc::Function) sc::Function [virtual] desired_value_accuracy() const sc::Function [virtual] diff_densa_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] diff_densb_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] dim_ sc::Function [protected] dimension() const sc::Function dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState) sc::SavableState [static] do_change_coordinates(const Ref< NonlinearTransform > &) sc::Function [protected] do_gradient(int) (defined in sc::Function) sc::Function do_hessian(int) (defined in sc::Function) sc::Function do_value(int) sc::Function done_gradient() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] done_hessian() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] done_threads() (defined in sc::SCF) sc::SCF [protected, virtual] done_vector() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] effective_fock() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [virtual] eigenvalues() sc::UnrestrictedSCF [virtual] eigenvalues_ (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [protected] eigenvalues_beta_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] eigenvectors() sc::UnrestrictedSCF energy() sc::MolecularEnergy [virtual] extrap_ (defined in sc::SCF) sc::SCF [protected] extrap_data() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] extrap_error() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] failure(const char *) (defined in sc::MolecularEnergy) sc::MolecularEnergy [protected] fock(int) (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [virtual] focka_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] fockb_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] form_occupations(int *&newocc, const int *oldocc) (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [protected] Function() (defined in sc::Function) sc::Function Function(StateIn &) (defined in sc::Function) sc::Function Function(const Function &) (defined in sc::Function) sc::Function Function(const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON) sc::Function get_cartesian_gradient() sc::MolecularEnergy get_cartesian_hessian() sc::MolecularEnergy get_cartesian_x() sc::MolecularEnergy get_local_data(const RefSymmSCMatrix &, double *&, Access) (defined in sc::SCF) sc::SCF [protected] get_x() const (defined in sc::Function) sc::Function [inline] get_x_no_copy() const (defined in sc::Function) sc::Function [inline] get_x_reference() sc::Function [inline, protected] gmata_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] gmatb_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] gradient() (defined in sc::Function) sc::Function [virtual] gradient_ sc::Function [protected] gradient_density() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] gradient_implemented() const (defined in sc::Function) sc::Function [virtual] gradient_needed() const (defined in sc::Function) sc::Function gradient_result() (defined in sc::Function) sc::Function [inline] GramSchmidt enum value (defined in sc::Wavefunction) sc::Wavefunction guess_hessian(RefSymmSCMatrix &) sc::MolecularEnergy [virtual] guess_wfn_ (defined in sc::SCF) sc::SCF [protected] hcore_ (defined in sc::SCF) sc::SCF [protected] hcore_guess() sc::OneBodyWavefunction [virtual] hcore_guess(RefDiagSCMatrix &val) sc::OneBodyWavefunction [virtual] hessian() sc::MolecularEnergy [virtual] hessian_ sc::Function [protected] hessian_implemented() const (defined in sc::MolecularEnergy) sc::MolecularEnergy [virtual] hessian_needed() const (defined in sc::Function) sc::Function hessian_result() (defined in sc::Function) sc::Function [inline] identifier() sc::Identity [inline] init_gradient() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] init_hessian() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] init_mem(int) (defined in sc::SCF) sc::SCF [protected] init_pmax(double *) (defined in sc::SCF) sc::SCF [protected] init_sym_info() (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [protected] init_threads() (defined in sc::SCF) sc::SCF [protected, virtual] init_vector() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] initial_nalpha_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] initial_nbeta_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] initial_pg_ (defined in sc::MolecularEnergy) sc::MolecularEnergy [protected] initial_vector(int needv=1) (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] integral() sc::Wavefunction inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) sc::MolecularEnergy [virtual] keep_guess_wfn_ (defined in sc::SCF) sc::SCF [protected] key_restore_state(StateIn &si, const char *keyword) sc::SavableState [static] lagrangian() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] level_shift_ (defined in sc::SCF) sc::SCF [protected] lindep_tol() const sc::Wavefunction [inline] local_ (defined in sc::SCF) sc::SCF [protected] local_dens_ (defined in sc::SCF) sc::SCF [protected] lock_ptr() const sc::RefCount managed() const (defined in sc::RefCount) sc::RefCount [inline] managed() const sc::RefCount [inline] matrixkit() const sc::Function matrixkit_ sc::Function [protected] max_orthog_res() const (defined in sc::Wavefunction) sc::Wavefunction [inline, protected] maxiter_ (defined in sc::SCF) sc::SCF [protected] min_orthog_res() const (defined in sc::Wavefunction) sc::Wavefunction [inline, protected] mo_to_orthog_so() sc::OneBodyWavefunction mo_to_so() sc::OneBodyWavefunction moldim() const (defined in sc::MolecularEnergy) sc::MolecularEnergy [virtual] molecularcoor() (defined in sc::MolecularEnergy) sc::MolecularEnergy [inline] MolecularEnergy(const MolecularEnergy &) (defined in sc::MolecularEnergy) sc::MolecularEnergy MolecularEnergy(const Ref< KeyVal > &) sc::MolecularEnergy MolecularEnergy(StateIn &) (defined in sc::MolecularEnergy) sc::MolecularEnergy molecule() const (defined in sc::MolecularEnergy) sc::MolecularEnergy [virtual] molecule_to_x() (defined in sc::MolecularEnergy) sc::MolecularEnergy [protected] most_recent_pg_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] n_fock_matrices() const (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [virtual] nalpha_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] nao(double *atom_charges=0) sc::Wavefunction [virtual] natural_density() sc::Wavefunction [virtual] natural_orbital(const SCVector3 &r, int iorb) (defined in sc::Wavefunction) sc::Wavefunction natural_orbital_density(const SCVector3 &r, int orb, double *orbval=0) (defined in sc::Wavefunction) sc::Wavefunction natural_orbitals() sc::Wavefunction [virtual] nbeta_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] need_vec_ (defined in sc::SCF) sc::SCF [protected] nelectron() sc::OneBodyWavefunction [virtual] new_density() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] nirrep_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] nreference() const sc::RefCount [inline] nvecperirrep_ (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [protected] obsolete() sc::SCF [virtual] occupation(int, int) sc::UnrestrictedSCF [virtual] sc::SCF::occupation(int vectornum) sc::OneBodyWavefunction occupations_ (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [protected] one_body_energy() (defined in sc::SCF) sc::SCF [virtual] OneBodyWavefunction(StateIn &) (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction OneBodyWavefunction(const Ref< KeyVal > &) sc::OneBodyWavefunction operator=(const MolecularEnergy &) (defined in sc::MolecularEnergy) sc::MolecularEnergy operator=(const Function &) (defined in sc::Function) sc::Function operator=(const SavableState &) (defined in sc::SavableState) sc::SavableState operator=(const DescribedClass &) (defined in sc::DescribedClass) sc::DescribedClass operator=(const RefCount &) (defined in sc::RefCount) sc::RefCount [inline, protected] orbital(const SCVector3 &r, int iorb) (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction orbital(const SCVector3 &r, int iorb, const RefSCMatrix &orbs) (defined in sc::Wavefunction) sc::Wavefunction orbital_density(const SCVector3 &r, int iorb, double *orbval=0) (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction orbital_density(const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) (defined in sc::Wavefunction) sc::Wavefunction orthog_method() const sc::Wavefunction [inline] orthog_so_to_mo() sc::OneBodyWavefunction OrthogMethod enum name sc::Wavefunction oso_alpha_eigenvectors() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [virtual] oso_beta_eigenvectors() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [virtual] oso_dimension() sc::Wavefunction oso_eigenvectors() sc::SCF [virtual] oso_eigenvectors_ (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [protected] oso_eigenvectors_beta_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] oso_scf_vector_ (defined in sc::SCF) sc::SCF [protected] oso_scf_vector_beta_ (defined in sc::SCF) sc::SCF [protected] overlap() sc::Wavefunction [virtual] print(std::ostream &o=ExEnv::out0()) const sc::UnrestrictedSCF [virtual] print_all_evals_ (defined in sc::SCF) sc::SCF [protected] print_molecule_when_changed_ (defined in sc::MolecularEnergy) sc::MolecularEnergy [protected] print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const sc::MolecularEnergy print_natom_3(double **, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy) sc::MolecularEnergy print_natom_3(double *, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy) sc::MolecularEnergy print_occ_evals_ (defined in sc::SCF) sc::SCF [protected] projected_eigenvalues(const Ref< OneBodyWavefunction > &, int alp=1) (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction [virtual] projected_eigenvectors(const Ref< OneBodyWavefunction > &, int alp=1) sc::OneBodyWavefunction [virtual] Read enum value (defined in sc::SCF) sc::SCF [protected] read_occ(const Ref< KeyVal > &, const char *name, int nirrep) (defined in sc::SCF) sc::SCF [protected] RefCount() (defined in sc::RefCount) sc::RefCount [inline, protected] RefCount(const RefCount &) (defined in sc::RefCount) sc::RefCount [inline, protected] reference() sc::RefCount [inline] reset_density() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] reset_occ_ (defined in sc::SCF) sc::SCF [protected] restore_state(StateIn &si) sc::SavableState [static] SavableState() (defined in sc::SavableState) sc::SavableState [protected] SavableState(const SavableState &) (defined in sc::SavableState) sc::SavableState [protected] SavableState(StateIn &) sc::SavableState [protected] save_data_state(StateOut &) sc::UnrestrictedSCF [virtual] save_object_state(StateOut &) sc::SavableState save_state(StateOut &) sc::SavableState save_state(SavableState *s, StateOut &) (defined in sc::SavableState) sc::SavableState [static] save_vbase_state(StateOut &) sc::SavableState [virtual] SCF(StateIn &) (defined in sc::SCF) sc::SCF SCF(const Ref< KeyVal > &) sc::SCF scf_energy() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] scf_grp_ (defined in sc::SCF) sc::SCF [protected] set_actual_gradient_accuracy(double) (defined in sc::Function) sc::Function [protected, virtual] set_actual_hessian_accuracy(double) (defined in sc::Function) sc::Function [protected, virtual] set_actual_value_accuracy(double) (defined in sc::Function) sc::Function [protected, virtual] set_desired_gradient_accuracy(double) (defined in sc::Function) sc::Function [virtual] set_desired_hessian_accuracy(double) (defined in sc::Function) sc::Function [virtual] set_desired_value_accuracy(double) sc::Function [virtual] set_dimension(const RefSCDimension &) (defined in sc::Function) sc::Function [protected, virtual] set_energy(double) sc::MolecularEnergy [protected, virtual] set_gradient(RefSCVector &) sc::MolecularEnergy [protected, virtual] set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) sc::MolecularEnergy [protected, virtual] set_matrixkit(const Ref< SCMatrixKit > &) sc::Function [protected, virtual] set_occupations(const RefDiagSCMatrix &) (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected, virtual] set_occupations(const RefDiagSCMatrix &, const RefDiagSCMatrix &) (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] set_value(double) (defined in sc::Function) sc::Function [protected, virtual] set_x(const RefSCVector &) sc::MolecularEnergy [virtual] so_density(const RefSymmSCMatrix &d, double occ, int alp=1) (defined in sc::SCF) sc::SCF [protected] so_dimension() sc::Wavefunction so_to_mo() sc::OneBodyWavefunction so_to_orthog_so() sc::Wavefunction so_to_orthog_so_inverse() sc::Wavefunction spin_polarized() sc::UnrestrictedSCF [virtual] spin_unrestricted() sc::UnrestrictedSCF [virtual] storage_ (defined in sc::SCF) sc::SCF [protected] Symmetric enum value (defined in sc::Wavefunction) sc::Wavefunction symmetry_changed() sc::UnrestrictedSCF [virtual] tbi_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] tbis_ (defined in sc::SCF) sc::SCF [protected] threadgrp_ (defined in sc::SCF) sc::SCF [protected] tnalpha_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] tnbeta_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] two_body_deriv(double *)=0 (defined in sc::SCF) sc::SCF [protected, pure virtual] two_body_deriv_hf(double *grad, double exchange_fraction) (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] two_body_energy(double &ec, double &ex) (defined in sc::SCF) sc::SCF [virtual] unlock_ptr() const sc::RefCount unmanage() sc::RefCount [inline] UnrestrictedSCF(StateIn &) (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF UnrestrictedSCF(const Ref< KeyVal > &) (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF use_locks(bool inVal) sc::RefCount user_occupations_ (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF [protected] value() sc::Function [virtual] value_ sc::Function [protected] value_implemented() const sc::Function [virtual] value_needed() const sc::Function value_result() (defined in sc::Function) sc::Function [inline] Wavefunction(StateIn &) (defined in sc::Wavefunction) sc::Wavefunction Wavefunction(const Ref< KeyVal > &) sc::Wavefunction Write enum value (defined in sc::SCF) sc::SCF [protected] x_ sc::Function [protected] x_to_molecule() (defined in sc::MolecularEnergy) sc::MolecularEnergy [protected] ~Compute() (defined in sc::Compute) sc::Compute [virtual] ~DescribedClass() (defined in sc::DescribedClass) sc::DescribedClass [virtual] ~Function() (defined in sc::Function) sc::Function [virtual] ~Identity() (defined in sc::Identity) sc::Identity [virtual] ~MolecularEnergy() (defined in sc::MolecularEnergy) sc::MolecularEnergy ~OneBodyWavefunction() (defined in sc::OneBodyWavefunction) sc::OneBodyWavefunction ~RefCount() (defined in sc::RefCount) sc::RefCount [virtual] ~SavableState() (defined in sc::SavableState) sc::SavableState [virtual] ~SCF() (defined in sc::SCF) sc::SCF ~UnrestrictedSCF() (defined in sc::UnrestrictedSCF) sc::UnrestrictedSCF ~Wavefunction() (defined in sc::Wavefunction) sc::Wavefunction [virtual]