#include "posic.h"
-#define TRUE 1
-#define FALSE 0
-
int main(int argc,char **argv) {
-
+printf("%d\n",sizeof(t_atom));
/* main moldyn structure */
t_moldyn md;
/* potential parameters */
t_lj_params lj;
t_ho_params ho;
- //t_tersoff_mult_params tp;
-
- /* misc variables, mainly to initialize stuff */
- t_3dvec r,v;
-
- /* temperature */
- double t;
+ t_tersoff_mult_params tp;
/* initialize moldyn */
printf("[sic] moldyn init\n");
/* choose potential */
printf("[sic] selecting potential\n");
- //set_potential1b(&md,tersoff_mult_1bp,&tp);
- //set_potential2b(&md,tersoff_mult_2bp,&tp);
- //set_potential3b(&md,tersoff_mult_3bp,&tp);
- set_potential2b(&md,lennard_jones,&lj);
+ set_potential1b(&md,tersoff_mult_1bp,&tp);
+ set_potential2b(&md,tersoff_mult_2bp,&tp);
+ set_potential3b(&md,tersoff_mult_3bp,&tp);
+ //set_potential2b(&md,lennard_jones,&lj);
/*
* potential parameters
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
ho.spring_constant=1;
+ /*
+ * tersoff mult potential parameters for SiC
+ */
+ tp.S[0]=TM_S_SI;
+ tp.R[0]=TM_R_SI;
+ tp.A[0]=TM_A_SI;
+ tp.B[0]=TM_B_SI;
+ tp.lambda[0]=TM_LAMBDA_SI;
+ tp.mu[0]=TM_MU_SI;
+ tp.beta[0]=TM_BETA_SI;
+ tp.n[0]=TM_N_SI;
+ tp.c[0]=TM_C_SI;
+ tp.d[0]=TM_D_SI;
+ tp.h[0]=TM_H_SI;
+
+ tp.S[1]=TM_S_C;
+ tp.R[1]=TM_R_C;
+ tp.A[1]=TM_A_C;
+ tp.B[1]=TM_B_C;
+ tp.lambda[1]=TM_LAMBDA_C;
+ tp.mu[1]=TM_MU_C;
+ tp.beta[1]=TM_BETA_C;
+ tp.n[1]=TM_N_C;
+ tp.c[1]=TM_C_C;
+ tp.d[1]=TM_D_C;
+
+ tp.chi=TM_CHI_SIC;
+
+ tersoff_mult_complete_params(&tp);
+
/* cutoff radius */
printf("[sic] setting cutoff radius\n");
- set_cutoff(&md,5*LC_SI);
+ set_cutoff(&md,TM_S_SI);
/* set (initial) dimensions of simulation volume */
printf("[sic] setting dimensions\n");
- set_dim(&md,10*LC_SI,10*LC_SI,10*LC_SI,TRUE);
- printf("%.15f <---\n",md.vis.dim.x);
+ set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
/* set periodic boundary conditions in all directions */
printf("[sic] setting periodic boundary conditions\n");
/* create the lattice / place atoms */
printf("[sic] creating atoms\n");
- memset(&v,0,sizeof(t_3dvec));
- r.y=0;
- r.z=0;
- r.x=0.23*sqrt(3.0)*LC_SI/2.0;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
- r.x=-r.x;
- add_atom(&md,SI,M_SI,0,ATOM_ATTR_2BP,&r,&v);
+ create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP,
+ 0,4,4,4);
+
+ /* setting a nearest neighbour distance for the moldyn checks */
+ set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
/* set temperature */
printf("[sic] setting temperature\n");
- set_temperature(&md,0.0);
+ set_temperature(&md,273.0+450.0);
/* initial thermal fluctuations of particles */
printf("[sic] thermal init\n");