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MADNESS
0.10.1
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This is the complete list of members for madness::NemoBase, including all inherited members.
| 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_density(const std::vector< Function< T, NDIM > > nemo) const | madness::NemoBase | inline |
| 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 |
| construct_nuclear_correlation_factor(const Molecule &molecule, const std::shared_ptr< PotentialManager > pm, const std::pair< std::string, double > ncf_parameter) | madness::NemoBase | inline |
| get_ncf_ptr() const | madness::NemoBase | inline |
| gradient(const Tensor< double > &x) | madness::OptimizationTargetInterface | inlinevirtual |
| invalidate_factors_and_potentials() | madness::NemoBase | inlinevirtual |
| make_fock_operator() const | madness::NemoBase | inlinevirtual |
| molecule() | madness::MolecularOptimizationTargetInterface | inlinevirtual |
| ncf | madness::NemoBase | |
| need_recompute_factors_and_potentials(const double thresh) const | madness::NemoBase | inlinevirtual |
| NemoBase(World &w) | madness::NemoBase | inline |
| normalize(std::vector< Function< T, NDIM > > &nemo, const Function< double, NDIM > metric=Function< double, NDIM >()) | madness::NemoBase | inlinestatic |
| 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 |
| provides_gradient() const | madness::OptimizationTargetInterface | inlinevirtual |
| Q2(const Tensor< T > &s) | madness::NemoBase | inlinestatic |
| R | madness::NemoBase | |
| R_square | madness::NemoBase | |
| test_gradient(Tensor< double > &x, double value_precision, bool doprint=true) | madness::OptimizationTargetInterface | |
| value(const Tensor< double > &x)=0 | madness::OptimizationTargetInterface | pure virtual |
| value_and_gradient(const Tensor< double > &x, double &value, Tensor< double > &gradient) | madness::OptimizationTargetInterface | inlinevirtual |
| world | madness::NemoBase | |
| ~NemoBase() | madness::NemoBase | inlinevirtual |
| ~OptimizationTargetInterface() | madness::OptimizationTargetInterface | inlinevirtual |
1.9.1