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sc::PsiUHF Member List
This is the complete list of members for sc::PsiUHF, including all inherited members.
- actual_gradient_accuracy() const (defined in sc::Function)
[virtual]
- actual_hessian_accuracy() const (defined in sc::Function)
[virtual]
- actual_value_accuracy() const
[virtual]
- alpha_ao_density()
[virtual]
- alpha_density()
[virtual]
- ao_density()
[virtual]
- ao_dimension()
- basis() const
- basis_matrixkit()
- beta_ao_density()
[virtual]
- beta_density()
[virtual]
- Canonical enum value (defined in sc::Wavefunction)
- change_coordinates()
[virtual]
- charge()
- charge_ (defined in sc::PsiWavefunction)
[protected]
- class_desc() const
- class_name() const
- class_version() const
- compute()
[virtual]
- Compute() (defined in sc::Compute)
- copy_orthog_info(const Ref< Wavefunction > &) (defined in sc::Wavefunction)
[protected]
- core_hamiltonian()
[virtual]
- debug_ (defined in sc::Wavefunction)
[protected]
- density()
[virtual]
- density(const SCVector3 &) (defined in sc::Wavefunction)
- density_gradient(const SCVector3 &,double *) (defined in sc::Wavefunction)
- dereference()
[inline]
- DescribedClass() (defined in sc::DescribedClass)
- DescribedClass(const DescribedClass &) (defined in sc::DescribedClass)
- desired_gradient_accuracy() const (defined in sc::Function)
[virtual]
- desired_hessian_accuracy() const (defined in sc::Function)
[virtual]
- desired_value_accuracy() const
[virtual]
- dim_
[protected]
- dimension() const
- dir_restore_state(StateIn &si, const char *objectname, const char *keyword=0) (defined in sc::SavableState)
[static]
- do_change_coordinates(const Ref< NonlinearTransform > &)
[protected]
- do_gradient(int) (defined in sc::Function)
- do_hessian(int) (defined in sc::Function)
- do_value(int)
- docc_ (defined in sc::PsiWavefunction)
[protected]
- energy()
[virtual]
- failure(const char *) (defined in sc::MolecularEnergy)
[protected]
- frozen_docc_ (defined in sc::PsiWavefunction)
[protected]
- frozen_uocc_ (defined in sc::PsiWavefunction)
[protected]
- Function() (defined in sc::Function)
- Function(StateIn &) (defined in sc::Function)
- Function(const Function &) (defined in sc::Function)
- Function(const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON)
- get_cartesian_gradient()
- get_cartesian_hessian()
- get_cartesian_x()
- get_psi_exenv() const
[inline]
- get_psi_input() const
[inline]
- get_x() const (defined in sc::Function)
[inline]
- get_x_no_copy() const (defined in sc::Function)
[inline]
- get_x_reference()
[inline, protected]
- gradient() (defined in sc::Function)
[virtual]
- gradient_
[protected]
- gradient_implemented() const (defined in sc::PsiUHF)
[inline, virtual]
- gradient_needed() const (defined in sc::Function)
- gradient_result() (defined in sc::Function)
[inline]
- GramSchmidt enum value (defined in sc::Wavefunction)
- guess_hessian(RefSymmSCMatrix &)
[virtual]
- hessian()
[virtual]
- hessian_
[protected]
- hessian_implemented() const (defined in sc::MolecularEnergy)
[virtual]
- hessian_needed() const (defined in sc::Function)
- hessian_result() (defined in sc::Function)
[inline]
- hsoshf enum value (defined in sc::PsiSCF)
- identifier()
[inline]
- initial_pg_ (defined in sc::MolecularEnergy)
[protected]
- integral()
- inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)
[virtual]
- key_restore_state(StateIn &si, const char *keyword)
[static]
- lindep_tol() const
[inline]
- lock_ptr() const
- managed() const
[inline]
- managed() const
[inline]
- matrixkit() const
- matrixkit_
[protected]
- max_orthog_res() const (defined in sc::Wavefunction)
[inline, protected]
- memory_ (defined in sc::PsiWavefunction)
[protected]
- min_orthog_res() const (defined in sc::Wavefunction)
[inline, protected]
- moldim() const (defined in sc::MolecularEnergy)
[virtual]
- molecularcoor() (defined in sc::MolecularEnergy)
[inline]
- MolecularEnergy(const MolecularEnergy &) (defined in sc::MolecularEnergy)
- MolecularEnergy(const Ref< KeyVal > &)
- MolecularEnergy(StateIn &) (defined in sc::MolecularEnergy)
- molecule() const (defined in sc::MolecularEnergy)
[virtual]
- molecule_to_x() (defined in sc::MolecularEnergy)
[protected]
- multp_ (defined in sc::PsiWavefunction)
[protected]
- nao(double *atom_charges=0)
[virtual]
- natural_density()
[virtual]
- natural_orbital(const SCVector3 &r, int iorb) (defined in sc::Wavefunction)
- natural_orbital_density(const SCVector3 &r, int orb, double *orbval=0) (defined in sc::Wavefunction)
- natural_orbitals()
[virtual]
- nelectron()
[virtual]
- nirrep_ (defined in sc::PsiWavefunction)
[protected]
- nreference() const
[inline]
- obsolete()
[virtual]
- operator=(const MolecularEnergy &) (defined in sc::MolecularEnergy)
- operator=(const Function &) (defined in sc::Function)
- operator=(const SavableState &) (defined in sc::SavableState)
- operator=(const DescribedClass &) (defined in sc::DescribedClass)
- operator=(const RefCount &) (defined in sc::RefCount)
[inline, protected]
- orbital(const SCVector3 &r, int iorb, const RefSCMatrix &orbs) (defined in sc::Wavefunction)
- orbital_density(const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) (defined in sc::Wavefunction)
- orthog_method() const
[inline]
- OrthogMethod enum name
- oso_dimension()
- overlap()
[virtual]
- print(std::ostream &o=ExEnv::out0()) const
[virtual]
- print_molecule_when_changed_ (defined in sc::MolecularEnergy)
[protected]
- print_natom_3(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const
- print_natom_3(double **, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy)
- print_natom_3(double *, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in sc::MolecularEnergy)
- PsiSCF(const Ref< KeyVal > &) (defined in sc::PsiSCF)
- PsiSCF(StateIn &) (defined in sc::PsiSCF)
- PsiUHF(const Ref< KeyVal > &) (defined in sc::PsiUHF)
- PsiUHF(StateIn &) (defined in sc::PsiUHF)
- PsiWavefunction(const Ref< KeyVal > &)
- PsiWavefunction(StateIn &) (defined in sc::PsiWavefunction)
- RefCount() (defined in sc::RefCount)
[inline, protected]
- RefCount(const RefCount &) (defined in sc::RefCount)
[inline, protected]
- reference()
[inline]
- RefType enum name (defined in sc::PsiSCF)
- reftype() const
[inline, virtual]
- restore_state(StateIn &si)
[static]
- rhf enum value (defined in sc::PsiSCF)
- SavableState() (defined in sc::SavableState)
[protected]
- SavableState(const SavableState &) (defined in sc::SavableState)
[protected]
- SavableState(StateIn &)
[protected]
- save_data_state(StateOut &)
[virtual]
- save_object_state(StateOut &)
- save_state(StateOut &)
- save_state(SavableState *s, StateOut &) (defined in sc::SavableState)
[static]
- save_vbase_state(StateOut &)
[virtual]
- set_actual_gradient_accuracy(double) (defined in sc::Function)
[protected, virtual]
- set_actual_hessian_accuracy(double) (defined in sc::Function)
[protected, virtual]
- set_actual_value_accuracy(double) (defined in sc::Function)
[protected, virtual]
- set_desired_gradient_accuracy(double) (defined in sc::Function)
[virtual]
- set_desired_hessian_accuracy(double) (defined in sc::Function)
[virtual]
- set_desired_value_accuracy(double)
[virtual]
- set_dimension(const RefSCDimension &) (defined in sc::Function)
[protected, virtual]
- set_energy(double)
[protected, virtual]
- set_gradient(RefSCVector &)
[protected, virtual]
- set_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy)
[protected, virtual]
- set_matrixkit(const Ref< SCMatrixKit > &)
[protected, virtual]
- set_value(double) (defined in sc::Function)
[protected, virtual]
- set_x(const RefSCVector &)
[virtual]
- so_dimension()
- so_to_orthog_so()
- so_to_orthog_so_inverse()
- socc_ (defined in sc::PsiWavefunction)
[protected]
- spin_polarized()
[inline, virtual]
- Symmetric enum value (defined in sc::Wavefunction)
- symmetry_changed()
[virtual]
- uhf enum value (defined in sc::PsiSCF)
- unlock_ptr() const
- unmanage()
[inline]
- use_locks(bool inVal)
- value()
[virtual]
- value_
[protected]
- value_implemented() const
[virtual]
- value_needed() const
- value_result() (defined in sc::Function)
[inline]
- Wavefunction(StateIn &) (defined in sc::Wavefunction)
- Wavefunction(const Ref< KeyVal > &)
- write_basic_input(int conv)
[virtual]
- write_input(int conv)
[protected, virtual]
- x_
[protected]
- x_to_molecule() (defined in sc::MolecularEnergy)
[protected]
- ~Compute() (defined in sc::Compute)
[virtual]
- ~DescribedClass() (defined in sc::DescribedClass)
[virtual]
- ~Function() (defined in sc::Function)
[virtual]
- ~Identity() (defined in sc::Identity)
[virtual]
- ~MolecularEnergy() (defined in sc::MolecularEnergy)
- ~PsiSCF() (defined in sc::PsiSCF)
- ~PsiUHF() (defined in sc::PsiUHF)
- ~PsiWavefunction() (defined in sc::PsiWavefunction)
- ~RefCount() (defined in sc::RefCount)
[virtual]
- ~SavableState() (defined in sc::SavableState)
[virtual]
- ~Wavefunction() (defined in sc::Wavefunction)
[virtual]
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