X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=cbb81a3b5fe5d9311c699c304c34eecc69c1936c;hb=1d32be0a3b47add316f22f506b8595d56ac09a34;hp=b10c6816a33a7ac60c085970f9b76cb02450e8c4;hpb=a9fbc66448c52bc4138176739b33d17ba86b7eae;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index b10c681..cbb81a3 100644
--- a/sic.c
+++ b/sic.c
@@ -26,6 +26,9 @@ int main(int argc,char **argv) {
 	/* misc parameters */
 	double tau;
 
+	/* testing location & velocity vector */
+	t_3dvec r,v;
+
 	/* values */
 	tau=1.0e-15;	/* delta t = 1 fs */
 
@@ -41,6 +44,7 @@ int main(int argc,char **argv) {
 	printf("[sic] selecting potential\n");
 	set_potential1b(&md,tersoff_mult_1bp,&tp);
 	set_potential2b(&md,tersoff_mult_2bp,&tp);
+	set_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
 	set_potential3b(&md,tersoff_mult_3bp,&tp);
 	//set_potential2b(&md,lennard_jones,&lj);
 
@@ -83,6 +87,7 @@ int main(int argc,char **argv) {
 	tp.n[1]=TM_N_C;
 	tp.c[1]=TM_C_C;
 	tp.d[1]=TM_D_C;
+	tp.h[1]=TM_H_C;
 
 	tp.chi=TM_CHI_SIC;
 
@@ -91,10 +96,11 @@ int main(int argc,char **argv) {
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
 	set_cutoff(&md,TM_S_SI);
+	//set_cutoff(&md,2*LC_SI);
 
 	/* set (initial) dimensions of simulation volume */
 	printf("[sic] setting dimensions\n");
-	set_dim(&md,4*LC_SI,4*LC_SI,4*LC_SI,TRUE);
+	set_dim(&md,5*LC_SI,5*LC_SI,5*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
@@ -102,16 +108,27 @@ int main(int argc,char **argv) {
 
 	/* create the lattice / place atoms */
 	printf("[sic] creating atoms\n");
-	create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
-	               0,4,4,4);
+	//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+	 //              ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	  //             //ATOM_ATTR_2BP|ATOM_ATTR_HB,
+	   //            0,5,5,5);
+
+	/* testing configuration */
+	r.x=-0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
+	r.y=0;			v.y=0;
+	r.z=0;			v.z=0;
+	add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
+	r.x=+0.55*0.25*sqrt(3.0)*LC_SI;	v.x=0;
+	r.y=0;			v.y=0;
+	r.z=0;			v.z=0;
+	add_atom(&md,SI,M_SI,0,ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,&r,&v);
 
 	/* setting a nearest neighbour distance for the moldyn checks */
-	set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
+	set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
 
 	/* set temperature */
 	printf("[sic] setting temperature\n");
+	//set_temperature(&md,273.0+450.0);
 	set_temperature(&md,0.0);
 
 	/* set p/t scaling */
@@ -124,12 +141,12 @@ int main(int argc,char **argv) {
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,100,1.0e-15);
+	moldyn_add_schedule(&md,1000,1.0e-15);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",10);
+	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",10);
 
 	/*
 	 * let's do the actual md algorithm now