MADNESS  0.10.1
madness::Molecule Member List

This is the complete list of members for madness::Molecule, including all inherited members.

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) constmadness::Molecule
atomic_radiimadness::Molecule
atomsmadness::Moleculeprivate
bounding_cube() constmadness::Molecule
center()madness::Molecule
center_of_mass() constmadness::Molecule
core_derivative(int atom, int axis, unsigned int core, int m, double x, double y, double z) constmadness::Molecule
core_eval(int atom, unsigned int core, int m, double x, double y, double z) constmadness::Molecule
core_potmadness::Moleculeprivate
core_potential_derivative(int atom, int axis, double x, double y, double z) constmadness::Molecule
cubefile_header() constmadness::Molecule
fieldmadness::Moleculeprivate
find_symmetry_equivalent_atom(int iatom, opT op, const double symtol) constmadness::Moleculeprivate
get_all_coords() constmadness::Molecule
get_all_coords_vec() constmadness::Molecule
get_atom(unsigned int i) constmadness::Molecule
get_atom_charge(unsigned int i) constmadness::Molecule
get_atomic_number(unsigned int i) constmadness::Molecule
get_atoms() constmadness::Moleculeinline
get_core_bc(unsigned int atn, unsigned int c) constmadness::Moleculeinline
get_core_l(unsigned int atn, unsigned int c) constmadness::Moleculeinline
get_eprec() constmadness::Moleculeinline
get_pointgroup() constmadness::Moleculeinline
get_pseudo_atom(unsigned int i) constmadness::Molecule
get_rcut() constmadness::Moleculeinline
get_structure()madness::Molecule
get_structure_library_path()madness::Moleculestatic
guess_file() constmadness::Moleculeinline
hash() constmadness::Moleculeinline
inter_atomic_distance(unsigned int i, unsigned int j) constmadness::Molecule
is_potential_defined(unsigned int atn) constmadness::Moleculeinline
is_potential_defined_atom(int i) constmadness::Moleculeinline
massweights() constmadness::Moleculeinline
mol_nuclear_charge_density(double x, double y, double z) constmadness::Molecule
molecular_core_potential(double x, double y, double z) constmadness::Molecule
Molecule()madness::Moleculeinline
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() constmadness::Molecule
n_core_orb(unsigned int atn) constmadness::Moleculeinline
n_core_orb_all() constmadness::Molecule
natom() constmadness::Moleculeinline
nuclear_attraction_potential(double x, double y, double z) constmadness::Molecule
nuclear_attraction_potential_derivative(int atom, int axis, double x, double y, double z) constmadness::Molecule
nuclear_attraction_potential_second_derivative(int atom, int iaxis, int jaxis, double x, double y, double z) constmadness::Molecule
nuclear_charge_density(double x, double y, double z) constmadness::Molecule
nuclear_dipole(int axis) constmadness::Molecule
nuclear_dipole_derivative(const int atom, const int axis) constmadness::Molecule
nuclear_repulsion_derivative(size_t iatom, int axis) constmadness::Molecule
nuclear_repulsion_energy() constmadness::Molecule
nuclear_repulsion_hessian() constmadness::Molecule
nuclear_repulsion_second_derivative(int iatom, int jatom, int iaxis, int jaxis) constmadness::Molecule
orient(bool verbose=false)madness::Molecule
parametersmadness::Molecule
pointgroup_madness::Moleculeprivate
position_stream_in_library(std::ifstream &f, const std::string &name)madness::Moleculestatic
print() constmadness::Molecule
print_parameters()madness::Moleculestatic
rcutmadness::Moleculeprivate
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::Moleculeinline
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::Moleculeinline
set_core_rcut(double value)madness::Moleculeinline
set_pseudo_atom(unsigned int i, bool psat)madness::Molecule
set_rcut(double value)madness::Molecule
smallest_length_scale() constmadness::Molecule
swapaxes(int ix, int iy)madness::Moleculeprivate
symmetrize_and_identify_point_group(const double symtol)madness::Molecule
symmetrize_for_op(opT op, const double symtol)madness::Moleculeprivate
test_for_c2(double xaxis, double yaxis, double zaxis, const double symtol) constmadness::Moleculeprivate
test_for_inverse(const double symtol) constmadness::Moleculeprivate
test_for_op(opT op, const double symtol) constmadness::Moleculeprivate
test_for_sigma(double xaxis, double yaxis, double zaxis, const double symtol) constmadness::Moleculeprivate
to_json() constmadness::Molecule
total_nuclear_charge() constmadness::Molecule
translate(const Tensor< double > &translation)madness::Molecule
update_rcut_with_eprec(double value)madness::Molecule