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 | madness::Molecule | |
field | madness::Molecule | private |
find_symmetry_equivalent_atom(int iatom, opT op, const double symtol) const | madness::Molecule | private |
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 |
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 |
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(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) 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 | |
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() const | madness::Molecule | |
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 |
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 | |
total_nuclear_charge() const | madness::Molecule | |
translate(const Tensor< double > &translation) | madness::Molecule | |
update_rcut_with_eprec(double value) | madness::Molecule | |