89 template <
typename Archive>
110 void add_atom(
double x,
double y,
double z,
int atn,
double q);
136 template <
typename Archive>
double q(double t)
Definition: DKops.h:18
Atom(double x, double y, double z, double q, unsigned int atomic_number)
Definition: mentity.h:76
double x
Definition: mentity.h:73
void serialize(Archive &ar)
Definition: mentity.h:90
unsigned int atomic_number
Atomic number.
Definition: mentity.h:74
double q
Coordinates and charge in atomic units.
Definition: mentity.h:73
Atom()
Default construct makes a zero charge ghost atom at origin.
Definition: mentity.h:85
double y
Definition: mentity.h:73
Atom(const Atom &a)
Definition: mentity.h:80
double z
Definition: mentity.h:73
double nuclear_attraction_potential(double x, double y, double z) const
Definition: mentity.cc:452
void print() const
Definition: mentity.cc:374
void read_file(const std::string &filename, bool fractional)
Definition: mentity.cc:289
std::vector< double > rsqasymptotic
Definition: mentity.h:100
void add_atom(double x, double y, double z, int atn, double q)
Definition: mentity.cc:355
int natom() const
Definition: mentity.h:112
double total_nuclear_charge() const
Definition: mentity.cc:444
double inter_atomic_distance(unsigned int i, unsigned int j) const
Definition: mentity.cc:386
double bounding_cube() const
Returns the half width of the bounding cube.
Definition: mentity.cc:434
void center()
Moves the center of nuclear charge to the origin.
Definition: mentity.cc:413
double smallest_length_scale() const
Definition: mentity.cc:403
const Atom & get_atom(unsigned int i) const
Definition: mentity.cc:369
double nuclear_charge_density(double x, double y, double z) const
Definition: mentity.cc:469
void serialize(Archive &ar)
Definition: mentity.h:137
void set_atom_coords(unsigned int i, double x, double y, double z)
Definition: mentity.cc:362
double nuclear_repulsion_energy() const
Definition: mentity.cc:393
MolecularEntity()
Makes a MolecularEntity with zero atoms.
Definition: mentity.h:104
std::vector< double > rcut
Definition: mentity.h:99
std::vector< Atom > atoms
Definition: mentity.h:98
const AtomicData & get_atomic_data(unsigned int atn)
Definition: mentity.cc:175
unsigned int symbol_to_atomic_number(const std::string &symbol)
Definition: mentity.cc:181
std::ostream & operator<<(std::ostream &s, const Atom &atom)
Header to declare stuff which has not yet found a home.
static const char * filename
Definition: legendre.cc:96
static const double a
Definition: nonlinschro.cc:118
const double covalent_radius
Covalent radii stolen without shame from NWChem.
Definition: mentity.h:63
const double nuclear_radius
Radius of the nucleus for the finite nucleus models (in atomic units).
Definition: mentity.h:58
const unsigned int atomic_number
Definition: mentity.h:56
const double nuclear_half_charge_radius
Half charge radius in the Fermi Model (in atomic units).
Definition: mentity.h:59
const char *const symbol_lowercase
Definition: mentity.h:55
const char *const symbol
Definition: mentity.h:54
const int isotope_number
Definition: mentity.h:57
const double nuclear_gaussian_exponent
Exponential parameter in the Gaussian Model (in atomic units).
Definition: mentity.h:60