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MADNESS
0.10.1
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This is the complete list of members for madness::Znemo, including all inherited members.
| aeps | madness::Znemo | protected |
| amo | madness::Znemo | |
| analyze() | madness::Znemo | |
| aobasis | madness::Znemo | protected |
| B | madness::Znemo | protected |
| beps | madness::Znemo | protected |
| bmo | madness::Znemo | |
| canonicalize(std::vector< complex_function_3d > &amo, std::vector< complex_function_3d > &vnemo, potentials &pot, XNonlinearSolver< std::vector< complex_function_3d >, double_complex, vector_function_allocator< double_complex, 3 > > &solver, Tensor< double_complex > fock, Tensor< double_complex > ovlp) const | madness::Znemo | |
| check_convergence(const std::vector< double > energies, const std::vector< double > oldenergies, const double bsh_norm, const double delta_density, const CalculationParameters ¶m, const double econv, const double dconv) const | madness::NemoBase | inline |
| compute_current_density(const std::vector< complex_function_3d > &alpha_mo, const std::vector< complex_function_3d > &beta_mo) const | madness::Znemo | |
| compute_density(const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const | madness::Znemo | |
| madness::NemoBase::compute_density(const std::vector< Function< T, NDIM > > nemo) const | madness::NemoBase | inline |
| compute_energy(const std::vector< complex_function_3d > &amo, const potentials &apot, const std::vector< complex_function_3d > &bmo, const potentials &bpot, const bool do_print, const bool no_confinement) const | madness::Znemo | |
| compute_gradient(const real_function_3d &rhonemo, const Molecule &molecule) const | madness::NemoBase | |
| compute_kinetic_energy(const std::vector< Function< T, NDIM > > &nemo) const | madness::NemoBase | inline |
| compute_kinetic_energy1(const std::vector< Function< T, NDIM > > &nemo) const | madness::NemoBase | inline |
| compute_kinetic_energy1a(const std::vector< Function< T, NDIM > > &nemo) const | madness::NemoBase | inline |
| compute_kinetic_energy2(const std::vector< Function< T, NDIM > > &nemo) const | madness::NemoBase | inline |
| compute_kinetic_momentum() const | madness::Znemo | inline |
| compute_linear_moment() const | madness::Znemo | inline |
| compute_magnetic_potential_expectation(const std::vector< real_function_3d > &A) const | madness::Znemo | inline |
| compute_magnetic_vector_potential(World &world, const coord_3d &Bvec) | madness::Znemo | inlinestatic |
| compute_nemo_density(const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const | madness::Znemo | inline |
| compute_nemo_spin_density(const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const | madness::Znemo | inline |
| compute_potentials(const std::vector< complex_function_3d > &mo, const real_function_3d &density, const std::vector< complex_function_3d > &rhs) const | madness::Znemo | |
| compute_residuals(const std::vector< complex_function_3d > &Vpsi, const std::vector< complex_function_3d > &psi, Tensor< double > &eps, const double levelshift=0.0) const | madness::Znemo | |
| compute_spin_density(const std::vector< complex_function_3d > &amo, const std::vector< complex_function_3d > &bmo) const | madness::Znemo | |
| compute_standard_gauge_shift(const Tensor< double > &p_exp) const | madness::Znemo | inline |
| compute_vmat(const std::vector< complex_function_3d > &mo, const potentials &pot) const | madness::Znemo | |
| construct_nuclear_correlation_factor(const Molecule &molecule, const std::shared_ptr< PotentialManager > pm, const std::pair< std::string, double > ncf_parameter) | madness::NemoBase | inline |
| coulop | madness::Znemo | protected |
| cparam | madness::Znemo | protected |
| custom_guess() const | madness::Znemo | |
| density() const | madness::QCPropertyInterface | inlineprivatevirtual |
| diafac | madness::Znemo | protected |
| do_step_restriction(const std::vector< complex_function_3d > &mo, std::vector< complex_function_3d > &mo_new) const | madness::Znemo | |
| get_cparam() const | madness::Znemo | inline |
| get_initial_orbitals() | madness::Znemo | |
| get_ncf_ptr() const | madness::NemoBase | inline |
| gradient(const Tensor< double > &x) override | madness::Znemo | virtual |
| gradient() | madness::Znemo | inline |
| have_beta() const | madness::Znemo | inline |
| hcore_guess() const | madness::Znemo | |
| help() | madness::Znemo | inlinestatic |
| invalidate_factors_and_potentials() override | madness::Znemo | virtual |
| iterate() | madness::Znemo | |
| make_bra(const std::vector< complex_function_3d > &mo) const | madness::Znemo | |
| make_fock_operator() const | madness::NemoBase | inlinevirtual |
| mol | madness::Znemo | protected |
| molecule() override | madness::Znemo | inlinevirtual |
| molecule() const | madness::Znemo | inline |
| multipole_moment(const real_function_3d &density, const int l, const Molecule &molecule, const std::shared_ptr< NuclearCorrelationFactor > ncf=0) const | madness::QCPropertyInterface | inlineprivatevirtual |
| name() const override | madness::Znemo | inlinevirtual |
| ncf | madness::NemoBase | |
| need_recompute_factors_and_potentials(const double thresh) const override | madness::Znemo | virtual |
| NemoBase(World &w) | madness::NemoBase | inline |
| no_cusp_density() const | madness::QCPropertyInterface | inlineprivatevirtual |
| no_cusp_spindensity(const int spin) const | madness::QCPropertyInterface | inlineprivatevirtual |
| normalize(const std::vector< complex_function_3d > &mo) const | madness::Znemo | |
| madness::NemoBase::normalize(std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > metric=Function< double, NDIM >()) | madness::NemoBase | inlinestatic |
| nuclear_derivative(const real_function_3d &density, const Molecule &molecule, const std::shared_ptr< NuclearCorrelationFactor > ncf=0) const | madness::QCPropertyInterface | inlineprivatevirtual |
| orthonormalize(const std::vector< complex_function_3d > &mo) const | madness::Znemo | |
| madness::NemoBase::orthonormalize(std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > metric=Function< double, NDIM >(), const double trantol=FunctionDefaults< NDIM >::get_thresh() *0.01) const | madness::NemoBase | inline |
| output_calc_info_schema(const double &energy) const | madness::Znemo | |
| param | madness::Znemo | protected |
| potentialmanager | madness::Znemo | protected |
| print_info | madness::Znemo | protected |
| print_parameters() | madness::Znemo | inlinestatic |
| provides_gradient() const | madness::OptimizationTargetInterface | inlinevirtual |
| Q2(const Tensor< T > &s) | madness::NemoBase | inlinestatic |
| R | madness::NemoBase | |
| R_square | madness::NemoBase | |
| read_complex_guess() const | madness::Znemo | |
| read_explicit_guess_functions() const | madness::Znemo | |
| read_real_guess() const | madness::Znemo | |
| read_reference() const | madness::Znemo | |
| read_restartaodata() const | madness::Znemo | |
| recompute_factors_and_potentials(const double thresh) | madness::Znemo | |
| rotate_subspace(const Tensor< double_complex > &U, solverT &solver) const | madness::Znemo | inline |
| rvec | madness::Znemo | protected |
| save_orbitals(std::string suffix) const | madness::Znemo | |
| save_orbitals() const | madness::Znemo | inline |
| sbox | madness::Znemo | protected |
| selftest() override | madness::Znemo | inlinevirtual |
| spindensity(const int spin) const | madness::QCPropertyInterface | inlineprivatevirtual |
| test() const | madness::Znemo | |
| test_compute_current_density() const | madness::Znemo | |
| test_gradient(Tensor< double > &x, double value_precision, bool doprint=true) | madness::OptimizationTargetInterface | |
| test_landau_wave_function() | madness::Znemo | |
| test_U_potentials() const | madness::Znemo | |
| value() | madness::Znemo | inline |
| value(const Tensor< double > &x) override | madness::Znemo | virtual |
| value_and_gradient(const Tensor< double > &x, double &value, Tensor< double > &gradient) | madness::OptimizationTargetInterface | inlinevirtual |
| world | madness::NemoBase | |
| Zcis class | madness::Znemo | friend |
| Znemo(World &w, const commandlineparser &parser) | madness::Znemo | |
| ~NemoBase() | madness::NemoBase | inlinevirtual |
| ~OptimizationTargetInterface() | madness::OptimizationTargetInterface | inlinevirtual |
1.9.1