X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=sic.c;h=167735f2fa75f7ebdcc32d12b5d4f9f66c61dc05;hb=e25ff194682ff5fac86c60701343103e74973bed;hp=999d860937fe0641cd254c6db57b50636c78ea32;hpb=4871747c5c848e5881bea7949a41ceb589263841;p=physik%2Fposic.git

diff --git a/sic.c b/sic.c
index 999d860..167735f 100644
--- a/sic.c
+++ b/sic.c
@@ -8,9 +8,13 @@
 #include <math.h>
  
 #include "moldyn.h"
-
 #include "posic.h"
 
+/* potential */
+#include "potentials/harmonic_oscillator.h"
+#include "potentials/lennard_jones.h"
+#include "potentials/tersoff.h"
+
 int hook(void *moldyn,void *hook_params) {
 
 	t_moldyn *md;
@@ -47,6 +51,8 @@ int main(int argc,char **argv) {
 
 	/* testing location & velocity vector */
 	t_3dvec r,v;
+	memset(&r,0,sizeof(t_3dvec));
+	memset(&v,0,sizeof(t_3dvec));
 
 	/* initialize moldyn */
 	moldyn_init(&md,argc,argv);
@@ -55,17 +61,20 @@ int main(int argc,char **argv) {
 	set_int_alg(&md,MOLDYN_INTEGRATE_VERLET);
 
 	/* choose potential */
-	//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);
-	set_potential2b(&md,harmonic_oscillator,&ho);
+	set_potential1b(&md,tersoff_mult_1bp);
+	set_potential2b(&md,tersoff_mult_2bp);
+	set_potential2b_post(&md,tersoff_mult_post_2bp);
+	set_potential3b(&md,tersoff_mult_3bp);
+	//set_potential2b(&md,lennard_jones);
+	//set_potential2b(&md,harmonic_oscillator);
+	set_potential_params(&md,&tp);
+	//set_potential_params(&md,&lj);
+	//set_potential_params(&md,&ho);
 
 	/* cutoff radius */
-	//set_cutoff(&md,TM_S_SI);
-	//set_cutoff(&md,2*LC_SI*0.5*sqrt(1.5));
-	set_cutoff(&md,1.1*LC_SI);
+	set_cutoff(&md,TM_S_SI);
+	//set_cutoff(&md,LC_SI*sqrt(3.0));
+	//set_cutoff(&md,2.0*LC_SI);
 
 	/*
 	 * potential parameters
@@ -79,9 +88,9 @@ int main(int argc,char **argv) {
 	lj.uc=lj.epsilon4*(lj.sigma12/pow(md.cutoff,12.0)-lj.sigma6/pow(md.cutoff,6));
 
 	/* harmonic oscillator */
-	//ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-	ho.equilibrium_distance=LC_SI;
-	ho.spring_constant=.1;
+	ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
+	//ho.equilibrium_distance=LC_SI;
+	ho.spring_constant=LJ_EPSILON_SI;
 
 	/*
          * tersoff mult potential parameters for SiC
@@ -115,23 +124,23 @@ int main(int argc,char **argv) {
 	tersoff_mult_complete_params(&tp);
 
 	/* set (initial) dimensions of simulation volume */
-	//set_dim(&md,8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),8*LC_SI*0.5*sqrt(1.5),TRUE);
-	set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
+	set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
 
 	/* set periodic boundary conditions in all directions */
 	set_pbc(&md,TRUE,TRUE,TRUE);
 
 	/* create the lattice / place atoms */
-	create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
-	//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,
-	               0,8,8,8);
+	//create_lattice(&md,CUBIC,LC_SI,SI,M_SI,
+	//create_lattice(&md,FCC,LC_SI,SI,M_SI,
+	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,
+	               0,6,6,6);
 	moldyn_bc_check(&md);
 
 	/* testing configuration */
-	//r.x=0.28*sqrt(3)*LC_SI/2;	v.x=0;
-	//r.x=1.75*LC_SI;	v.x=-0.01;
+	//r.x=0.27*sqrt(3.0)*LC_SI/2.0;	v.x=0;
+	//r.x=(TM_S_SI+TM_R_SI)/4.0;	v.x=0;
 	//r.y=0;		v.y=0;
 	//r.z=0;		v.z=0;
 	//add_atom(&md,SI,M_SI,0,
@@ -145,33 +154,29 @@ int main(int argc,char **argv) {
 	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
 	//           ATOM_ATTR_2BP|ATOM_ATTR_HB,
 	//           &r,&v);
+	//r.x=0;		v.x=0;
+	//r.y=0;	v.y=0;
+	//r.z=sin(M_PI*60.0/180.0)*(TM_S_SI+TM_R_SI)/4.0;	v.z=0;
+	//add_atom(&md,SI,M_SI,0,
+	//           ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+	//           ATOM_ATTR_2BP|ATOM_ATTR_HB,
+	//           &r,&v);
 
-	/* setting a nearest neighbour distance for the moldyn checks */
-	//set_nn_dist(&md,0.25*sqrt(3.0)*LC_SI); /* diamond ! */
-	set_nn_dist(&md,LC_SI);
-
-	/* set temperature */
-	//set_temperature(&md,273.0+1410.0);
-	//set_temperature(&md,273.0+450.0);
-	//set_temperature(&md,273.0);
-	//set_temperature(&md,1.0);
-	//set_temperature(&md,0.0);
+	/* set temperature & pressure */
 	set_temperature(&md,atof(argv[2])+273.0);
-
-	/* set pressure */
 	set_pressure(&md,ATM);
 
 	/* set p/t scaling */
-	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,
+	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
 	//                 T_SCALE_BERENDSEN,100.0);
 	//set_pt_scale(&md,0,0,T_SCALE_DIRECT,1.0);
-	//set_pt_scale(&md,P_SCALE_BERENDSEN,100.0,0,0);
+	//set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,0,0);
 	
 	/* initial thermal fluctuations of particles (in equilibrium) */
 	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
-	moldyn_add_schedule(&md,1001,1.0);
+	moldyn_add_schedule(&md,10001,1.0);
 	//moldyn_add_schedule(&md,501,1.0);
 	//moldyn_add_schedule(&md,501,1.0);
 
@@ -182,7 +187,7 @@ int main(int argc,char **argv) {
 	moldyn_set_log_dir(&md,argv[1]);
 	moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
 	moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
-	moldyn_set_log(&md,VISUAL_STEP,10);
+	moldyn_set_log(&md,VISUAL_STEP,100);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*