| add_atom(double x, double y, double z, double q, int atn) | madness::Molecule | |
| add_atom(double x, double y, double z, double q, int atn, bool psat) | madness::Molecule | |
| atomic_attraction_potential(int iatom, double x, double y, double z) const | madness::Molecule | |
| atomic_radii | madness::Molecule | |
| atoms | madness::Molecule | private |
| bounding_cube() const | madness::Molecule | |
| center() | madness::Molecule | |
| center_of_mass() const | madness::Molecule | |
| core_derivative(int atom, int axis, unsigned int core, int m, double x, double y, double z) const | madness::Molecule | |
| core_eval(int atom, unsigned int core, int m, double x, double y, double z) const | madness::Molecule | |
| core_pot | madness::Molecule | private |
| core_potential_derivative(int atom, int axis, double x, double y, double z) const | madness::Molecule | |
| cubefile_header(const Vector< double, 3 > offset=Vector< double, 3 >(0.0)) const | madness::Molecule | |
| field | madness::Molecule | private |
| find_symmetry_equivalent_atom(int iatom, opT op, const double symtol) const | madness::Molecule | private |
| fix_phase() | madness::Molecule | |
| from_json(const json &mol_json) | madness::Molecule | |
| get_all_coords() const | madness::Molecule | |
| get_all_coords_vec() const | madness::Molecule | |
| get_atom(unsigned int i) const | madness::Molecule | |
| get_atom_charge(unsigned int i) const | madness::Molecule | |
| get_atomic_number(unsigned int i) const | madness::Molecule | |
| get_atoms() const | madness::Molecule | inline |
| get_core_bc(unsigned int atn, unsigned int c) const | madness::Molecule | inline |
| get_core_l(unsigned int atn, unsigned int c) const | madness::Molecule | inline |
| get_eprec() const | madness::Molecule | inline |
| get_pointgroup() const | madness::Molecule | inline |
| get_pseudo_atom(unsigned int i) const | madness::Molecule | |
| get_rcut() const | madness::Molecule | inline |
| get_structure() | madness::Molecule | |
| get_structure_library_path() | madness::Molecule | static |
| guess_file() const | madness::Molecule | inline |
| hash() const | madness::Molecule | inline |
| insert_symbols_and_geometry(json &mol_json) const | madness::Molecule | |
| inter_atomic_distance(unsigned int i, unsigned int j) const | madness::Molecule | |
| is_potential_defined(unsigned int atn) const | madness::Molecule | inline |
| is_potential_defined_atom(int i) const | madness::Molecule | inline |
| massweights() const | madness::Molecule | inline |
| molecular_core_potential(double x, double y, double z) const | madness::Molecule | |
| Molecule() | madness::Molecule | inline |
| Molecule(std::vector< Atom > atoms, double eprec, CorePotentialManager core_pot={}, madness::Tensor< double > field=madness::Tensor< double >(3L)) | madness::Molecule | |
| Molecule(World &world, const commandlineparser &parser) | madness::Molecule | |
| moment_of_inertia() const | madness::Molecule | |
| n_core_orb(unsigned int atn) const | madness::Molecule | inline |
| n_core_orb_all() const | madness::Molecule | |
| natom() const | madness::Molecule | inline |
| nuclear_attraction_potential(double x, double y, double z) const | madness::Molecule | |
| nuclear_attraction_potential_derivative(int atom, int axis, double x, double y, double z) const | madness::Molecule | |
| nuclear_attraction_potential_second_derivative(int atom, int iaxis, int jaxis, double x, double y, double z) const | madness::Molecule | |
| nuclear_charge_density(double x, double y, double z, double rscale=1.) const | madness::Molecule | |
| nuclear_dipole(int axis) const | madness::Molecule | |
| nuclear_dipole_derivative(const int atom, const int axis) const | madness::Molecule | |
| nuclear_repulsion_derivative(size_t iatom, int axis) const | madness::Molecule | |
| nuclear_repulsion_energy() const | madness::Molecule | |
| nuclear_repulsion_hessian() const | madness::Molecule | |
| nuclear_repulsion_second_derivative(int iatom, int jatom, int iaxis, int jaxis) const | madness::Molecule | |
| operator==(const Molecule &other) const | madness::Molecule | inline |
| orient(bool verbose=false) | madness::Molecule | |
| parameters | madness::Molecule | |
| pointgroup_ | madness::Molecule | private |
| position_stream_in_library(std::ifstream &f, const std::string &name) | madness::Molecule | static |
| print(std::ostream &os=std::cout, const bool defined_only=false) const | madness::Molecule | |
| print_defined_only(std::ostream &os=std::cout) const | madness::Molecule | inline |
| print_parameters() | madness::Molecule | static |
| rcut | madness::Molecule | private |
| read(std::istream &f) | madness::Molecule | |
| read_core_file(const std::string &filename) | madness::Molecule | |
| read_file(const std::string &filename) | madness::Molecule | |
| read_structure_from_library(const std::string &name) | madness::Molecule | |
| read_xyz(const std::string filename) | madness::Molecule | |
| rotate(const Tensor< double > &D) | madness::Molecule | |
| serialize(Archive &ar) | madness::Molecule | inline |
| set_all_coords(const madness::Tensor< double > &newcoords) | madness::Molecule | |
| set_atom_charge(unsigned int i, double zeff) | madness::Molecule | |
| set_atom_coords(unsigned int i, double x, double y, double z) | madness::Molecule | |
| set_core_eprec(double value) | madness::Molecule | inline |
| set_core_rcut(double value) | madness::Molecule | inline |
| set_pseudo_atom(unsigned int i, bool psat) | madness::Molecule | |
| set_rcut(double value) | madness::Molecule | |
| smallest_length_scale() const | madness::Molecule | |
| swapaxes(int ix, int iy) | madness::Molecule | private |
| symmetrize_and_identify_point_group(const double symtol) | madness::Molecule | |
| symmetrize_for_op(opT op, const double symtol) | madness::Molecule | private |
| tag | madness::Molecule | static |
| test_for_c2(double xaxis, double yaxis, double zaxis, const double symtol) const | madness::Molecule | private |
| test_for_inverse(const double symtol) const | madness::Molecule | private |
| test_for_op(opT op, const double symtol) const | madness::Molecule | private |
| test_for_sigma(double xaxis, double yaxis, double zaxis, const double symtol) const | madness::Molecule | private |
| to_json() const | madness::Molecule | |
| to_json_if_precedence(std::string const &precedence) const | madness::Molecule | inline |
| total_nuclear_charge() const | madness::Molecule | |
| translate(const Tensor< double > &translation) | madness::Molecule | |
| update_rcut_with_eprec(double value) | madness::Molecule | |
