MADNESS  0.10.1
MolecularEntity Member List

This is the complete list of members for MolecularEntity, including all inherited members.

add_atom(double x, double y, double z, int atn, double q)MolecularEntity
atomsMolecularEntityprivate
bounding_cube() constMolecularEntity
center()MolecularEntity
get_atom(unsigned int i) constMolecularEntity
inter_atomic_distance(unsigned int i, unsigned int j) constMolecularEntity
MolecularEntity()MolecularEntityinline
MolecularEntity(const std::string &filename, bool fractional)MolecularEntity
natom() constMolecularEntityinline
nuclear_attraction_potential(double x, double y, double z) constMolecularEntity
nuclear_charge_density(double x, double y, double z) constMolecularEntity
nuclear_repulsion_energy() constMolecularEntity
print() constMolecularEntity
rcutMolecularEntityprivate
read_file(const std::string &filename, bool fractional)MolecularEntity
rsqasymptoticMolecularEntityprivate
serialize(Archive &ar)MolecularEntityinline
set_atom_coords(unsigned int i, double x, double y, double z)MolecularEntity
smallest_length_scale() constMolecularEntity
total_nuclear_charge() constMolecularEntity