/***************************************************/
/* Conjugate gradient relaxation of Zr/C atomistic */
/* configuration at constant H or stress.          */
/*                                                 */
/*           Ver 2.0,  Apr 25 2000, Ju Li (MIT).   */
/***************************************************/

#include <NIST.h>
#include <Atoms.h>
#include <Min.h>

#define Zr_ATOM        0
#define C_ATOM         1
#define MAX_TYPE       2
#define RCUT_ZrZr      7.0
#define K_ZrZr         0.1
#define A_ZrZr         2.9296875
#define B_ZrZr         2.58787395638939
#define C_ZrZr         1.32308467741935
#define D_ZrZr         4.3672464262563
#define RCUT_ZrC       3.5
#define K_ZrC          K_ZrZr
#define A_ZrC          3.24589393669854
#define B_ZrC          2.05679804919117
#define C_ZrC          0.82303818052368
#define D_ZrC          4.15482225815134
#define LAMBDA         0
#define ALPHA_ZrC      1.80853303846249
#define BETA_ZrC       14.59345494373451
#define ALPHA_CZr      ALPHA_ZrC
#define BETA_CZr       BETA_ZrC
#define RCUT_CC        0
#define MAX_FIRST      16
#define MAX_FIRST4     64

/* relax.c: */
Aapp_Declare_Config;
extern Chemtab ct[1];
extern Tp *tp;
extern Neighborlist N[1];
extern M3 sout, stress, H0;
extern double pote, volume, workdone, *f;

extern bool minimize_builtin_defect, minimize_user_defined_defect;
extern bool constant_H, constant_S;
extern int builtin_defect_index;
extern double perturbation_amplitude;
extern unsigned int random_seed;
extern double minimization_tolerance;
extern int report_frequency;
extern bool save_screen_output;
extern bool write_config;

extern TermString defect_name;
extern TermString fname_read;
extern TermString fname_out;
extern TermString fname_write;

#define BUILTIN_XTAL            0
#define BUILTIN_WC              1
#define BUILTIN_C_VACANCY       2
#define BUILTIN_Zr_VACANCY      3
#define BUILTIN_SURFACE_001     4
#define BUILTIN_LEDGE_001_A     5
#define BUILTIN_LEDGE_001_B     6
#define BUILTIN_LEDGE_001_C     7
#define BUILTIN_LEDGE_001_D     8
#define BUILTIN_ZrC_995         9
#define BUILTIN_ZrC_99          10
#define BUILTIN_ZrC_98          11
#define BUILTIN_ZrC_97          12
#define BUILTIN_ZrC_96          13
#define BUILTIN_ZrC_95          14
#define BUILTIN_ZrC_90          15
#define BUILTIN_ZrC_80          16
#define BUILTIN_ZrC_70          17
#define BUILTIN_ZrC_60          18
#define BUILTIN_ZrC_50          19
#define BUILTIN_ZrC_40          20
#define BUILTIN_ZrC_30          21
#define BUILTIN_ZrC_20          22
#define BUILTIN_ZrC_10          23
#define BUILTIN_ZrC_0           24
#define BUILTIN_MAX             25
extern const char *builtin_name [BUILTIN_MAX];

#define DEF_MIN_SHRINKAGE           0.95
#define DEF_MAX_ATOM_DISPLACEMENT  (0.05*RCUT_ZrZr)
#define DEF_NEIGHBORMAX             128
#define DEFAULT_MAX_POTENTIAL_EVALUATIONS    10000
#define DEFAULT_REPORT_FREQUENCY             100

/* potential.c: */
extern bool NOC;
extern TermString potential_name;
double potential (int np, M3 H, double *s, Tp *tp, Neighborlist *N,
                  double *f, M3 stress);

/* reference.c: */
extern double ep_reference;
extern double volumep_reference;
extern double lattice_constant_reference;
extern double B_reference, C11_C12_reference, C44_reference,
    C11_reference, C12_reference;
void build_reference (FILE *info);

/* elastic_constants.c: */
double Calculate_Unrelaxed_Bulk_Modulus (double delta);
double Calculate_Unrelaxed_C11_C12 (double delta);
double Calculate_Unrelaxed_C44 (double delta);

/* work.c: */
/* Calculate the work done by external stress in symmetric */
/* deformation space by straight path Romberg integration: */
double work (M3 H0, M3 sout, M3 U);