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