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MPQC
2.3.1
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This is the complete list of members for sc::HCoreWfn, including all inherited members.
| 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::Wavefunction | 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::OneBodyWavefunction | virtual |
| alpha_occupation(int vectornum) | sc::OneBodyWavefunction | |
| alpha_occupations_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected |
| ao_density() | sc::Wavefunction | virtual |
| ao_dimension() | sc::Wavefunction | |
| 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::Wavefunction | 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::OneBodyWavefunction | virtual |
| 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 | |
| class_desc() const | sc::DescribedClass | |
| class_name() const | sc::DescribedClass | |
| class_version() const | sc::DescribedClass | |
| Compute() (defined in sc::Compute) | sc::Compute | |
| 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 |
| density() | sc::HCoreWfn | 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 | |
| eigenvalues() | sc::HCoreWfn | virtual |
| eigenvalues_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected |
| eigenvectors() | sc::OneBodyWavefunction | |
| energy() | sc::MolecularEnergy | virtual |
| failure(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | 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_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_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 |
| guess_hessian(RefSymmSCMatrix &) | sc::MolecularEnergy | virtual |
| hcore_guess() | sc::OneBodyWavefunction | virtual |
| hcore_guess(RefDiagSCMatrix &val) | sc::OneBodyWavefunction | virtual |
| HCoreWfn(StateIn &) (defined in sc::HCoreWfn) | sc::HCoreWfn | |
| HCoreWfn(const Ref< KeyVal > &) (defined in sc::HCoreWfn) | sc::HCoreWfn | |
| 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 |
| if_to_checkpoint() const | sc::MolecularEnergy | |
| init_sym_info() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected |
| initial_pg_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
| integral() | sc::Wavefunction | |
| inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | virtual |
| key_restore_state(StateIn &si, const char *keyword) | sc::SavableState | static |
| lindep_tol() const | sc::Wavefunction | |
| 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() (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| min_orthog_res() (defined in sc::Wavefunction) | sc::Wavefunction | protected |
| mo_to_orthog_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 | sc::Wavefunction | virtual |
| molecule_to_x() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | 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 |
| nelectron() | sc::OneBodyWavefunction | virtual |
| nreference() const | sc::RefCount | inline |
| nuclear_repulsion_energy() | sc::Wavefunction | virtual |
| nuclear_repulsion_energy_gradient(double *g) | sc::Wavefunction | |
| nuclear_repulsion_energy_gradient(double **g) | sc::Wavefunction | virtual |
| nvecperirrep_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected |
| obsolete() | sc::Wavefunction | virtual |
| occupation(int irrep, int vectornum) | sc::HCoreWfn | virtual |
| sc::OneBodyWavefunction::occupation(int vectornum) | sc::OneBodyWavefunction | |
| occupations_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected |
| 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 | inlineprotected |
| 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 | |
| oso_alpha_eigenvectors() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual |
| oso_beta_eigenvectors() (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | virtual |
| oso_dimension() | sc::Wavefunction | |
| oso_eigenvectors() | sc::HCoreWfn | virtual |
| oso_eigenvectors_ (defined in sc::OneBodyWavefunction) | sc::OneBodyWavefunction | protected |
| overlap() | sc::Wavefunction | virtual |
| print(std::ostream &o=ExEnv::out0()) const | sc::OneBodyWavefunction | virtual |
| 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 | |
| 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 |
| RefCount() (defined in sc::RefCount) | sc::RefCount | inlineprotected |
| RefCount(const RefCount &) (defined in sc::RefCount) | sc::RefCount | inlineprotected |
| reference() | sc::RefCount | inline |
| 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::HCoreWfn | 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 |
| set_actual_gradient_accuracy(double) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_actual_hessian_accuracy(double) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_actual_value_accuracy(double) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_checkpoint() | sc::MolecularEnergy | |
| set_checkpoint_file(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| set_checkpoint_freq(int freq) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| 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 eps) | sc::OneBodyWavefunction | virtual |
| set_dimension(const RefSCDimension &) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_energy(double) | sc::MolecularEnergy | protectedvirtual |
| set_gradient(RefSCVector &) | sc::MolecularEnergy | protectedvirtual |
| set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protectedvirtual |
| set_lindep_tol(double) | sc::Wavefunction | |
| set_matrixkit(const Ref< SCMatrixKit > &) | sc::Function | protectedvirtual |
| set_orthog_method(const OverlapOrthog::OrthogMethod &) | sc::Wavefunction | |
| set_value(double) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_x(const RefSCVector &) | sc::MolecularEnergy | virtual |
| so_dimension() | sc::Wavefunction | |
| so_to_orthog_so() | sc::Wavefunction | |
| so_to_orthog_so_inverse() | sc::Wavefunction | |
| spin_polarized() | sc::HCoreWfn | virtual |
| spin_unrestricted() | sc::HCoreWfn | virtual |
| symmetry_changed() | sc::OneBodyWavefunction | virtual |
| unlock_ptr() const | sc::RefCount | |
| unmanage() | sc::RefCount | inline |
| use_locks(bool inVal) | sc::RefCount | |
| value() | sc::Function | virtual |
| value_ | sc::Function | protected |
| value_implemented() const | sc::HCoreWfn | 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 | |
| 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 |
| ~HCoreWfn() (defined in sc::HCoreWfn) | sc::HCoreWfn | |
| ~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 |
| ~Wavefunction() (defined in sc::Wavefunction) | sc::Wavefunction | virtual |