Initial commit of the AENET code.
Initial commit of the AENET code.
cdef extern from 'aenet.h':
void aenet_init(int ntypes, char* atom_types[], int* stat)
void aenet_final(int* stat)
void aenet_print_info()
void aenet_load_potential(int type_id, char* filename, int* stat)
bint aenet_all_loaded()
double aenet_free_atom_energy(int type_id)
void aenet_atomic_energy(double coo_i[3], int type_i, int n_j,
double coo_j[], int type_j[], double* E_i,
int* stat)
void aenet_atomic_energy_and_forces(double coo_i[3], int type_i, int index_i,
int n_j, double coo_j[], int type_j[],
int index_j[], int natoms, double* E_i,
double F[], int* stat)
void aenet_convert_atom_types(int ntypes_in, char* atom_types[],
int natoms_in, int type_id_in[],
int type_id_out[], int* stat)
int AENET_OK
int AENET_ERR_INIT
int AENET_ERR_MALLOC
int AENET_ERR_IO
int AENET_ERR_TYPE
int AENET_TYPELEN
int AENET_PATHLEN
int aenet_nsf_max
int aenet_nnb_max
double aenet_Rc_min
double aenet_Rc_max