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MPQC
3.0.0-alpha
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This is the complete list of members for mpqc::TA::Wavefunction, including all inherited members.
| AccResultMatrix typedef (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | |
| AccResultVector typedef (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | |
| 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 |
| analytic_gradient_implemented() const | sc::MolecularEnergy | protectedvirtual |
| analytic_hessian_implemented() const | sc::MolecularEnergy | protectedvirtual |
| ao_density() | mpqc::TA::Wavefunction | inlineprotectedvirtual |
| ao_hcore() | mpqc::TA::Wavefunction | virtual |
| ao_overlap() | mpqc::TA::Wavefunction | virtual |
| basis() const | mpqc::TA::Wavefunction | inline |
| change_coordinates() | sc::MolecularEnergy | virtual |
| checkpoint_file() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| checkpoint_freq() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| class_desc() const MPQC__NOEXCEPT | sc::DescribedClass | |
| class_name() const | sc::DescribedClass | |
| class_version() const | sc::DescribedClass | |
| Compute() (defined in sc::Compute) | sc::Compute | |
| compute()=0 | sc::Compute | protectedpure virtual |
| debug() const | mpqc::TA::Wavefunction | inline |
| 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_gradient_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
| desired_gradient_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
| desired_hessian_accuracy() const (defined in sc::Function) | sc::Function | virtual |
| desired_hessian_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
| desired_hessian_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | protected |
| desired_value_accuracy() const | sc::Function | virtual |
| desired_value_accuracy_set_to_default() const (defined in sc::Function) | sc::Function | virtual |
| desired_value_accuracy_set_to_default_ (defined in sc::Function) | sc::Function | 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 | |
| electric_field() const | sc::MolecularEnergy | inline |
| energy() | sc::MolecularEnergy | virtual |
| failure(const char *) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | 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() | sc::MolecularEnergy | virtual |
| gradient_ | sc::Function | protected |
| gradient_implemented() const | sc::MolecularEnergy | 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 |
| hessian() | sc::MolecularEnergy | virtual |
| hessian_ | sc::Function | protected |
| hessian_implemented() const | sc::MolecularEnergy | virtual |
| hessian_needed() const (defined in sc::Function) | sc::Function | |
| hessian_result() (defined in sc::Function) | sc::Function | inline |
| identifier() const | sc::RefCount | inline |
| if_to_checkpoint() const | sc::MolecularEnergy | |
| initial_pg_ (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
| integral() const | mpqc::TA::Wavefunction | inline |
| inverse_hessian(RefSymmSCMatrix &) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | virtual |
| key_restore_state(StateIn &si, const char *keyword) | sc::SavableState | static |
| lock_ptr() const | sc::RefCount | |
| magnetic_moment() const | mpqc::TA::Wavefunction | virtual |
| managed() const (defined in sc::RefCount) | sc::RefCount | inline |
| matrixkit() const | sc::Function | |
| matrixkit_ | sc::Function | protected |
| 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 override | mpqc::TA::Wavefunction | inlinevirtual |
| molecule_to_x() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | protected |
| molgrad() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| molhess() const (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| nelectron() const =0 | mpqc::TA::Wavefunction | pure virtual |
| nreference() const | sc::RefCount | inline |
| obsolete() | mpqc::TA::Wavefunction | virtual |
| 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 |
| print(std::ostream &os=sc::ExEnv::out0()) const | mpqc::TA::Wavefunction | virtual |
| print_desired_accuracy(std::ostream &=ExEnv::out0()) const | sc::Function | |
| 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 | |
| purge() | sc::MolecularEnergy | virtual |
| rdm1()=0 | mpqc::TA::Wavefunction | pure virtual |
| rdm1(sc::SpinCase1 s)=0 | mpqc::TA::Wavefunction | pure virtual |
| rdm1_ (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | protected |
| rdm1_alpha_ (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | protected |
| rdm1_beta_ (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | protected |
| ref() | sc::DescribedClass | inline |
| 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 |
| ResultMatrix typedef (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | |
| ResultVector typedef (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | |
| 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::MolecularEnergy | 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 acc) | sc::MolecularEnergy | virtual |
| set_desired_hessian_accuracy(double acc) (defined in sc::MolecularEnergy) | sc::MolecularEnergy | virtual |
| set_desired_value_accuracy(double) | sc::Function | 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_matrixkit(const Ref< SCMatrixKit > &) | sc::Function | protectedvirtual |
| set_molgrad(const Ref< MolecularGradient > &molgrad) | sc::MolecularEnergy | |
| set_molhess(const Ref< MolecularHessian > &molhess) | sc::MolecularEnergy | |
| set_value(double) (defined in sc::Function) | sc::Function | protectedvirtual |
| set_x(const RefSCVector &) | sc::MolecularEnergy | virtual |
| spin_polarized() | mpqc::TA::Wavefunction | inline |
| symmetry_changed() | sc::MolecularEnergy | virtual |
| TAMatrix typedef | mpqc::TA::Wavefunction | |
| TATensor typedef (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | |
| TAVector typedef | mpqc::TA::Wavefunction | |
| throw_if_tolerance_exceeded() const | sc::Function | virtual |
| throw_if_tolerance_exceeded_ (defined in sc::Function) | sc::Function | protected |
| total_charge() const | mpqc::TA::Wavefunction | inline |
| 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::Function | virtual |
| value_needed() const | sc::Function | |
| value_result() (defined in sc::Function) | sc::Function | inline |
| Wavefunction(const sc::Ref< sc::KeyVal > &kval) | mpqc::TA::Wavefunction | |
| world() const (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | inlineprotected |
| 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 |
| ~MolecularEnergy() (defined in sc::MolecularEnergy) | sc::MolecularEnergy | |
| ~RefCount() (defined in sc::RefCount) | sc::RefCount | virtual |
| ~SavableState() (defined in sc::SavableState) | sc::SavableState | virtual |
| ~Wavefunction() (defined in mpqc::TA::Wavefunction) | mpqc::TA::Wavefunction | virtual |