into the tersoff potential

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 7c40a7e..2cd32eb 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -15,7 +15,7 @@
 #include "posic.h"
 
 int main(int argc,char **argv) {
-
+printf("%d\n",sizeof(t_atom));
        /* main moldyn structure */
        t_moldyn md;
 
@@ -24,12 +24,6 @@ int main(int argc,char **argv) {
        t_ho_params ho;
        t_tersoff_mult_params tp;
 
-       /* misc variables, mainly to initialize stuff */
-       t_3dvec r,v;
-
-       /* temperature */
-       double t;
-
        /* initialize moldyn */
        printf("[sic] moldyn init\n");
        moldyn_init(&md,argc,argv);
@@ -40,10 +34,10 @@ int main(int argc,char **argv) {
 
        /* 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
@@ -59,9 +53,39 @@ int main(int argc,char **argv) {
        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,1*LC_SI);
+       set_cutoff(&md,TM_S_SI);
 
        /* set (initial) dimensions of simulation volume */
        printf("[sic] setting dimensions\n");
@@ -73,21 +97,16 @@ int main(int argc,char **argv) {
 
        /* 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_2BP,0,4,4,4);
+       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,273.0);
+       set_temperature(&md,273.0+450.0);
        
        /* initial thermal fluctuations of particles */
        printf("[sic] thermal init\n");