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MPQC
2.3.1
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This is the complete list of members for sc::HSOSHF, 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::HSOSSCF | virtual |
| alpha_eigenvalues() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual |
| alpha_eigenvectors() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual |
| alpha_occupation(int irrep, int vectornum) | sc::HSOSSCF | 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) (defined in sc::HSOSHF) | sc::HSOSHF | protectedvirtual |
| atom_basis() const | sc::Wavefunction | |
| atom_basis_coef() const | sc::Wavefunction | |
| basis() const | sc::Wavefunction | |
| basis_matrixkit() | sc::Wavefunction | |
| beta_ao_density() | sc::Wavefunction | virtual |
| beta_density() | sc::HSOSSCF | virtual |
| beta_eigenvalues() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual |
| beta_eigenvectors() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual |
| beta_occupation(int irrep, int vectornum) | sc::HSOSSCF | virtual |
| sc::SCF::beta_occupation(int vectornum) | sc::OneBodyWavefunction | |
| beta_occupations_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected |
| change_coordinates() | sc::MolecularEnergy | virtual |
| charge() | sc::Wavefunction | |
| checkpoint_file() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| checkpoint_freq() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| cl_dens_ (defined in sc::HSOSSCF) | sc::HSOSSCF | protected |
| cl_dens_diff_ (defined in sc::HSOSSCF) | sc::HSOSSCF | protected |
| cl_fock_ (defined in sc::HSOSSCF) | sc::HSOSSCF | protected |
| cl_gmat_ (defined in sc::HSOSSCF) | sc::HSOSSCF | protected |
| cl_hcore_ (defined in sc::HSOSSCF) | sc::HSOSSCF | protected |
| 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 | protectedvirtual |
| compute_gradient(const RefSCVector &) (defined in sc::SCF) | sc::SCF | protectedvirtual |
| compute_guess_ (defined in sc::SCF) | sc::SCF | protected |
| compute_hessian(const RefSymmSCMatrix &) (defined in sc::SCF) | sc::SCF | protectedvirtual |
| compute_vector(double &, double enuclear) (defined in sc::SCF) | sc::SCF | protectedvirtual |
| 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 |
| density() | sc::HSOSSCF | 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 |
| 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::HSOSSCF) | sc::HSOSSCF | protectedvirtual |
| done_hessian() (defined in sc::HSOSSCF) | sc::HSOSSCF | protectedvirtual |
| done_threads() (defined in sc::SCF) | sc::SCF | protectedvirtual |
| done_vector() (defined in sc::HSOSSCF) | sc::HSOSSCF | protectedvirtual |
| effective_fock() | sc::HSOSSCF | virtual |
| eigenvalues() | sc::SCF | virtual |
| eigenvalues_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected |
| eigenvectors() | sc::OneBodyWavefunction | |
| energy() | sc::MolecularEnergy | virtual |
| extrap_ (defined in sc::SCF) | sc::SCF | protected |
| extrap_data() (defined in sc::HSOSSCF) | sc::HSOSSCF | protectedvirtual |
| extrap_error() (defined in sc::SCF) | sc::SCF | protectedvirtual |
| failure(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
| fock(int i) | sc::HSOSSCF | virtual |
| 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 | inlineprotected |
| gradient() (defined in sc::Function) | sc::Function | virtual |
| gradient_ | sc::Function | protected |
| gradient_density() (defined in sc::HSOSSCF) | sc::HSOSSCF | protectedvirtual |
| gradient_implemented() const (defined in sc::HSOSHF) | sc::HSOSHF | virtual |
| gradient_needed() const (defined in sc::Function) | sc::Function | |
| gradient_result() (defined in sc::Function) | sc::Function | inline |
| 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 |
| HSOSHF(StateIn &) (defined in sc::HSOSHF) | sc::HSOSHF | |
| HSOSHF(const Ref< KeyVal > &) (defined in sc::HSOSHF) | sc::HSOSHF | |
| HSOSSCF(StateIn &) (defined in sc::HSOSSCF) | sc::HSOSSCF | |
| HSOSSCF(const Ref< KeyVal > &) | sc::HSOSSCF | |
| identifier() | sc::Identity | inline |
| if_to_checkpoint() const | sc::MolecularEnergy | |
| init_gradient() (defined in sc::HSOSSCF) | sc::HSOSSCF | protectedvirtual |
| init_hessian() (defined in sc::HSOSSCF) | sc::HSOSSCF | protectedvirtual |
| 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 | protectedvirtual |
| init_vector() (defined in sc::HSOSSCF) | sc::HSOSSCF | protectedvirtual |
| initial_ndocc_ (defined in sc::HSOSSCF) | sc::HSOSSCF | protected |
| initial_nsocc_ (defined in sc::HSOSSCF) | sc::HSOSSCF | protected |
| initial_pg_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
| initial_vector(int needv=1) (defined in sc::SCF) | sc::SCF | protectedvirtual |
| 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::HSOSSCF) | sc::HSOSSCF | protectedvirtual |
| level_shift_ (defined in sc::SCF) | sc::SCF | protected |
| lindep_tol() const | sc::Wavefunction | |
| local_ (defined in sc::SCF) | sc::SCF |