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MADNESS 0.10.1
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This is the complete list of members for madness::OEP, including all inherited members.
| ac | madness::Nemo | protected |
| analyze() const override | madness::OEP | inlinevirtual |
| calc | madness::Nemo | protected |
| check_converged(const Tensor< double > &x) const | madness::Nemo | inline |
| 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_all_cphf() | madness::Nemo | |
| compute_and_print_final_energies(const std::string model, const real_function_3d &Voep, const vecfuncT &KS_nemo, const tensorT &KS_Fock, const vecfuncT &HF_nemo, const tensorT &HF_Fock) const | madness::OEP | |
| compute_coulomb_potential(const vecfuncT &nemo, vecfuncT &Jnemo) const | madness::OEP | inline |
| compute_cphf_parallel_term(const size_t iatom, const int iaxis) const | madness::Nemo | |
| compute_dcep_correction(const real_function_3d &dcep_numerator_HF, const vecfuncT &nemoHF, const vecfuncT &nemoKS) const | madness::OEP | inline |
| compute_delta_rho(const real_function_3d rho_HF, const real_function_3d rho_KS) const | madness::OEP | inline |
| compute_density(const vecfuncT &nemo) const | madness::OEP | inline |
| madness::Nemo::compute_density(const std::vector< Function< T, NDIM > > nemo) const | madness::NemoBase | inline |
| compute_E_first(const vecfuncT phi, const vecfuncT Jphi, const vecfuncT Kphi, const real_function_3d Vx) const | madness::OEP | inline |
| compute_E_zeroth(const tensorT eigvals) const | madness::OEP | inline |
| compute_energy(const vecfuncT &nemo, const double E_X) const | madness::OEP | inline |
| compute_energy_regularized(const vecfuncT &nemo, const vecfuncT &Jnemo, const vecfuncT &Knemo, const vecfuncT &Unemo) const | madness::Nemo | protected |
| compute_energy_weighted_density_local(const vecfuncT &nemo, const tensorT &fock) const | madness::OEP | inline |
| compute_exchange_energy_conv(const vecfuncT phi, const vecfuncT Kphi) const | madness::OEP | inline |
| compute_exchange_energy_vir(const vecfuncT &nemo, const real_function_3d Vx) const | madness::OEP | inline |
| compute_exchange_potential(const vecfuncT &nemo, vecfuncT &Knemo) const | madness::OEP | inline |
| compute_fock_diagonal_elements(const Tensor< double > &KS_eigvals, const vecfuncT &phi, const vecfuncT &Kphi, const real_function_3d &Vx) const | madness::OEP | inline |
| compute_fock_matrix(const vecfuncT &nemo, const tensorT &occ) const | madness::Nemo | |
| compute_gradient(const real_function_3d &rhonemo, const Molecule &molecule) const | madness::NemoBase | |
| compute_IR_intensities(const Tensor< double > &normalmodes, const vecfuncT &dens_pt) const | madness::Nemo | |
| 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_mrks_correction(const real_function_3d &mrks_numerator_HF, const vecfuncT &nemoHF, const vecfuncT &nemoKS) const | madness::OEP | inline |
| compute_nemo_potentials(const vecfuncT &nemo, vecfuncT &Jnemo, vecfuncT &Unemo) const | madness::OEP | inline |
| madness::Nemo::compute_nemo_potentials(const vecfuncT &nemo, vecfuncT &Jnemo, vecfuncT &Knemo, vecfuncT &xcnemo, vecfuncT &pcmnemo, vecfuncT &Unemo) const | madness::Nemo | protected |
| compute_ocep_correction(const real_function_3d &ocep_numerator_HF, const vecfuncT &nemoHF, const vecfuncT &nemoKS, const tensorT &fockHF, const tensorT &fockKS) const | madness::OEP | inline |
| compute_Pauli_kinetic_density(const vecfuncT &nemo) const | madness::OEP | inline |
| compute_slater_potential(const vecfuncT &nemo) const | madness::OEP | inline |
| compute_total_kinetic_density(const vecfuncT &nemo) const | madness::OEP | inline |
| construct_nuclear_correlation_factor(const Molecule &molecule, const std::shared_ptr< PotentialManager > pm, const std::pair< std::string, double > ncf_parameter) | madness::NemoBase | inline |
| coords_sum | madness::Nemo | mutableprivate |
| density() const | madness::QCPropertyInterface | inlineprivatevirtual |
| do_ac() const | madness::Nemo | inline |
| do_pcm() const | madness::Nemo | inline |
| do_symmetry() const | madness::Nemo | inline |
| get_ac() const | madness::Nemo | inline |
| get_calc() const | madness::Nemo | inline |
| get_calc_param() const | madness::Nemo | inline |
| get_coulomb_potential(const vecfuncT &psi) const | madness::Nemo | protected |
| get_final_potential() const | madness::OEP | inline |
| get_ncf_ptr() const | madness::NemoBase | inline |
| get_nemo_param() const | madness::Nemo | inline |
| get_pcm() const | madness::Nemo | inline |
| get_reference() const | madness::OEP | inline |
| get_symmetry_projector() const | madness::Nemo | inline |
| gradient(const Tensor< double > &x) | madness::Nemo | virtual |
| help() | madness::OEP | inlinestatic |
| hessian(const Tensor< double > &x) | madness::Nemo | |
| invalidate_factors_and_potentials() | madness::NemoBase | inlinevirtual |
| is_dft() const | madness::Nemo | inline |
| iterate(const std::string model, const vecfuncT &HF_nemo, const tensorT &HF_eigvals, vecfuncT &KS_nemo, tensorT &KS_Fock, real_function_3d &Voep, const real_function_3d Vs) const | madness::OEP | |
| kinetic_energy_potential(const vecfuncT &nemo) const | madness::Nemo | |
| load_function(std::vector< Function< T, NDIM > > &f, const std::string name) const | madness::Nemo | protected |
| load_mos(World &w) | madness::Nemo | inline |
| load_restartdata(Tensor< double > &fock) | madness::OEP | |
| localize(const vecfuncT &nemo, const double dconv, const bool randomize) const | madness::Nemo | protected |
| make_cphf_constant_term(const size_t iatom, const int iaxis, const vecfuncT &R2nemo, const real_function_3d &rhonemo) const | madness::Nemo | protected |
| make_ddensity(const real_function_3d &rhonemo, const int axis) const | madness::Nemo | |
| make_density(const Tensor< double > &occ, const vecfuncT &nemo) const | madness::Nemo | |
| make_density(const tensorT &occ, const vecfuncT &bra, const vecfuncT &ket, const bool refine=false) const | madness::Nemo | |
| make_fock_operator() const override | madness::OEP | virtual |
| make_incomplete_hessian() const | madness::Nemo | protected |
| make_incomplete_hessian_response_part(const std::vector< vecfuncT > &xi) const | madness::Nemo | protected |
| make_laplacian_density(const real_function_3d &rhonemo) const | madness::Nemo | |
| make_plots(const real_function_3d &f, const std::string &name="function") const | madness::Nemo | inlineprotected |
| make_sigma(const real_function_3d &rho1, const real_function_3d &rho2) const | madness::Nemo | |
| molecule() | madness::Nemo | inlinevirtual |
| molecule() const | madness::Nemo | 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::OEP | inlinevirtual |
| ncf | madness::NemoBase | |
| need_dcep_correction(const std::string &model) const | madness::OEP | inline |
| need_mrks_correction(const std::string &model) const | madness::OEP | inline |
| need_ocep_correction(const std::string &model) const | madness::OEP | inline |
| need_recompute_factors_and_potentials(const double thresh) const | madness::NemoBase | inlinevirtual |
| Nemo(World &world, const commandlineparser &parser) | madness::Nemo | |
| Nemo(World &world, const CalculationParameters ¶m, const NemoCalculationParameters &nemo_param, const Molecule &molecule) | madness::Nemo | |
| nemo_param | madness::Nemo | |
| NemoBase(World &w) | madness::NemoBase | inline |
| no_cusp_density() const | madness::QCPropertyInterface | inlineprivatevirtual |
| no_cusp_spindensity(const int spin) const | madness::QCPropertyInterface | inlineprivatevirtual |
| 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 |
| OEP(World &world, const OEP_Parameters &oepparam, const std::shared_ptr< const Nemo > &reference) | madness::OEP | inline |
| OEP(World &world, const commandlineparser &parser) | madness::OEP | inline |
| oep_param | madness::OEP | protected |
| 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::OEP | |
| pcm | madness::Nemo | private |
| poisson | madness::Nemo | protected |
| poperatorT typedef | madness::Nemo | private |
| print_orbens(const tensorT orbens) const | madness::OEP | inline |
| print_parameters() | madness::OEP | inlinestatic |
| print_parameters(std::vector< std::string > what) const | madness::OEP | inline |
| provides_gradient() const | madness::Nemo | inlinevirtual |
| purify_hessian(const Tensor< double > &hessian) const | madness::Nemo | |
| Q2(const Tensor< T > &s) | madness::NemoBase | inlinestatic |
| R | madness::NemoBase | |
| R_square | madness::NemoBase | |
| recompute_HF(const vecfuncT &HF_nemo) const | madness::OEP | |
| reference | madness::OEP | private |
| results | madness::OEP | private |
| save_function(const std::vector< Function< T, NDIM > > &f, const std::string name) const | madness::Nemo | protected |
| save_restartdata(const Tensor< double > &fock) const | madness::OEP | |
| selftest() override | madness::OEP | virtual |
| set_protocol(const double thresh) | madness::Nemo | inlineprotected |
| set_reference(const std::shared_ptr< Nemo > reference1) | madness::OEP | inline |
| smoothen(real_function_3d &f) | madness::Nemo | inlinestatic |
| solve(const vecfuncT &HF_nemo) | madness::OEP | |
| madness::Nemo::solve(const SCFProtocol &proto) | madness::Nemo | protected |
| solve_cphf(const size_t iatom, const int iaxis, const Tensor< double > fock, const vecfuncT &guess, const vecfuncT &rhsconst, const Tensor< double > incomplete_hessian, const vecfuncT ¶llel, const SCFProtocol &p, const std::string &xc_data) const | madness::Nemo | |
| spindensity(const int spin) const | madness::QCPropertyInterface | inlineprivatevirtual |
| symmetry_projector | madness::Nemo | protected |
| test_gradient(Tensor< double > &x, double value_precision, bool doprint=true) | madness::OptimizationTargetInterface | |
| trantol() const | madness::Nemo | inlineprotected |
| value() override | madness::OEP | inlinevirtual |
| value(const Tensor< double > &x) override | madness::OEP | inlinevirtual |
| value_and_gradient(const Tensor< double > &x, double &value, Tensor< double > &gradient) | madness::OptimizationTargetInterface | inlinevirtual |
| Vfinal | madness::OEP | private |
| world | madness::NemoBase | |
| ~NemoBase() | madness::NemoBase | inlinevirtual |
| ~OptimizationTargetInterface() | madness::OptimizationTargetInterface | inlinevirtual |
1.9.8