/********************************************/
/* Program To Fit Finnis-Sinclair Potential */
/*                                          */
/*           V1.0  May 13 2000  Ju Li (MIT) */
/********************************************/

#include "z.h"

const int Z[MAX_TYPE] = {40,6};
const double xtal_target[MAX_XTAL_STRUCTURE][MAX_XTAL_PROPERTY] =
{{4.711804*(LATTICE_CONSTANT/4.711804),-1552.998852},
 {5.078345*(LATTICE_CONSTANT/4.711804),-1551.873355},
 {2.924964*(LATTICE_CONSTANT/4.711804),-1550.506803}};
const double c11_target = 480.2, c12_target = 101.8, c44_target = 169.7;
const double schottky_energy_target = 8.94234;
const double NaCl_cohesive_energy_target = 15.84;
const double PureZr_atomic_volume_target = 23.2;  
const double PureZr_bulk_modulus_target = 96.8;  
const double PureZr_cohesive_energy_target = 6.27;
const double PureC_atomic_volume_target = 8.8;
const double PureC_bulk_modulus_target = 33;
const double PureC_cohesive_energy_target = 7.43;
const double ZrC_CDIS_fx_target [8] =
{-48.40, -9.17, -47.64, -47.64, 1.56, 199.43, -24.07, -24.07};
const double ZrC_ZrDIS_fx_target [8] =
{-48.40, -9.17, -47.64, -47.64, -8.69, 274.84, -56.65, -56.65};
const double heat_of_formation_target = 2.14;

Structure my[MAX_STRUCTURE]={0}, *this_structure;
int n_category, category_ops[MAX_CATEGORY];
TermString category_name[MAX_CATEGORY];
double bound[2][MAX_OP], param[MAX_OP];
double lattice_constant_range[MAX_STRUCTURE][2];
double xtal_weight[MAX_STRUCTURE][MAX_XTAL_PROPERTY], exponent;
double bulk_modulus_weight, c11_weight, c12_weight, c44_weight;
double schottky_energy_weight;
double bulk_modulus, c11, c12, c44, schottky_energy;
double PureZr_atomic_volume_weight, PureZr_bulk_modulus_weight;
double PureZr_cohesive_energy_weight;
double PureC_atomic_volume_weight, PureC_bulk_modulus_weight;
double PureC_cohesive_energy_weight;
double heat_of_formation_weight, ZrC_CDIS_fx_weight[8], ZrC_ZrDIS_fx_weight[8];
int print_freq, maxkb, just_print_it, kb;