X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=cbb81a3b5fe5d9311c699c304c34eecc69c1936c;hb=1d32be0a3b47add316f22f506b8595d56ac09a34;hp=7c40a7e6c8f603f8ff375b08b40c30e8f37ce9ea;hpb=180ff86ae35ca0ea6ee857e92e56120e65315d17;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 7c40a7e..cbb81a3 100644
--- a/sic.c
+++ b/sic.c
@@ -15,7 +15,6 @@
 #include "posic.h"
 
 int main(int argc,char **argv) {
-
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -24,11 +23,14 @@ int main(int argc,char **argv) {
 	t_ho_params ho;
 	t_tersoff_mult_params tp;
 
-	/* misc variables, mainly to initialize stuff */
+	/* misc parameters */
+	double tau;
+
+	/* testing location & velocity vector */
 	t_3dvec r,v;
 
-	/* temperature */
-	double t;
+	/* values */
+	tau=1.0e-15;	/* delta t = 1 fs */
 
 	/* initialize moldyn */
 	printf("[sic] moldyn init\n");
@@ -40,10 +42,11 @@ 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_potential2b_post(&md,tersoff_mult_post_2bp,&tp);
+	set_potential3b(&md,tersoff_mult_3bp,&tp);
+	//set_potential2b(&md,lennard_jones,&lj);
 
 	/*
 	 * potential parameters
@@ -59,13 +62,45 @@ 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.h[1]=TM_H_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_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");
@@ -73,34 +108,45 @@ 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|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);
+	//set_temperature(&md,273.0+450.0);
+	set_temperature(&md,0.0);
+
+	/* set p/t scaling */
+	printf("[sic] set p/t scaling\n");
+	set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100*tau);
 	
-	/* initial thermal fluctuations of particles */
+	/* initial thermal fluctuations of particles (in equilibrium) */
 	printf("[sic] thermal init\n");
-	thermal_init(&md);
+	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
 	printf("[sic] adding schedule\n");
-	moldyn_add_schedule(&md,10000,1.0e-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",100);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+	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