| add_atom(double x, double y, double z, double q, int atn) | madness::Molecule | |
| atomic_radii | madness::Molecule | |
| bounding_cube() const | madness::Molecule | |
| center() | 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_potential_derivative(int atom, int axis, double x, double y, double z) const | 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_number(unsigned int i) | madness::Molecule | |
| 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 |
| guess_file() const | madness::Molecule | inline |
| identify_point_group() | 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 |
| mol_nuclear_charge_density(double x, double y, double z) const | madness::Molecule | |
| molecular_core_potential(double x, double y, double z) const | madness::Molecule | |
| Molecule() | madness::Molecule | inline |
| Molecule(const std::string &filename) | 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_charge_density(double x, double y, double z) const | madness::Molecule | |
| nuclear_dipole(int axis) const | madness::Molecule | |
| nuclear_repulsion_derivative(int i, int j) const | madness::Molecule | |
| nuclear_repulsion_energy() const | madness::Molecule | |
| nuclear_repulsion_energy_pseudo() const | madness::Molecule | |
| orient() | madness::Molecule | |
| pointgroup_ | madness::Molecule | |
| print() const | madness::Molecule | |
| read_core_file(const std::string &filename) | madness::Molecule | |
| read_file(const std::string &filename) | 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_eprec(double value) | madness::Molecule | |
| set_rcut(double value) | madness::Molecule | |
| smallest_length_scale() const | madness::Molecule | |
| total_nuclear_charge() const | madness::Molecule | |
