X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=sic.c;h=d141782365c68680901fde8d6a3e7fff2adf23c4;hb=b30d3d558354102cf5d0c06392961032b21bf9a9;hp=82b371018cfc11fa99bef055030b541b079b03d2;hpb=a33fe7f5d4d7e09b5b52f5f4dadd462cf868ec2f;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 82b3710..d141782 100644
--- a/sic.c
+++ b/sic.c
@@ -15,7 +15,6 @@
 #include "posic.h"
 
 int main(int argc,char **argv) {
-printf("%d\n",sizeof(t_atom));
 	/* main moldyn structure */
 	t_moldyn md;
 
@@ -24,6 +23,12 @@ printf("%d\n",sizeof(t_atom));
 	t_ho_params ho;
 	t_tersoff_mult_params tp;
 
+	/* misc parameters */
+	double tau;
+
+	/* values */
+	tau=1.0e-15;	/* delta t = 1 fs */
+
 	/* initialize moldyn */
 	printf("[sic] moldyn init\n");
 	moldyn_init(&md,argc,argv);
@@ -36,6 +41,7 @@ printf("%d\n",sizeof(t_atom));
 	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);
 
@@ -78,6 +84,7 @@ printf("%d\n",sizeof(t_atom));
 	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;
 
@@ -86,11 +93,10 @@ printf("%d\n",sizeof(t_atom));
 	/* cutoff radius */
 	printf("[sic] setting cutoff radius\n");
 	set_cutoff(&md,TM_S_SI);
-	//set_cutoff(&md,1.0*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,2*LC_SI,2*LC_SI,2*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	printf("[sic] setting periodic boundary conditions\n");
@@ -99,29 +105,34 @@ printf("%d\n",sizeof(t_atom));
 	/* 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_2BP,
-	               0,4,4,4);
+	               ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	               //ATOM_ATTR_2BP|ATOM_ATTR_HB,
+	               0,2,2,2);
 
 	/* 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,10.0);
+	//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,1000,1.0e-15);
+	moldyn_add_schedule(&md,100,1.0e-15);
 
 	/* activate logging */
 	printf("[sic] activate logging\n");
-	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",10);
-	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",10);
+	moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",1);
+	moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",1);
 
 	/*
 	 * let's do the actual md algorithm now