From: hackbard <hackbard>
Date: Thu, 25 Jan 2007 17:52:03 +0000 (+0000)
Subject: nur foo ...
X-Git-Url: https://www.hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=commitdiff_plain;h=c0ddf2bdd8067456f39f6b63fe2261624ebde6b7

nur foo ...
---

diff --git a/moldyn.c b/moldyn.c
index f564075..881f0b6 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -344,7 +344,10 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 
 	switch(type) {
 		case CUBIC:
-			ret=cubic_init(a,b,c,lc,atom,NULL);
+			origin.x=0.5*lc;
+			origin.y=0.5*lc;
+			origin.z=0.5*lc;
+			ret=cubic_init(a,b,c,lc,atom,&origin);
 			break;
 		case FCC:
 			ret=fcc_init(a,b,c,lc,atom,NULL);
@@ -399,8 +402,8 @@ int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 	for(i=0;i<a;i++) {
 		r.y=o.y;
 		for(j=0;j<b;j++) {
+			r.z=o.z;
 			for(k=0;k<c;k++) {
-				r.z=o.z;
 				v3_copy(&(atom[count].r),&r);
 				count+=1;
 				r.z+=lc;
@@ -1149,8 +1152,10 @@ int moldyn_integrate(t_moldyn *moldyn) {
 	/* energy scaling factor */
 	energy_scale=moldyn->count*EV;
 
+printf("debug: %f\n",moldyn->atom[0].f.x);
 	/* calculate initial forces */
 	potential_force_calc(moldyn);
+printf("debug: %f\n",moldyn->atom[0].f.x);
 
 	/* some stupid checks before we actually start calculating bullshit */
 	if(moldyn->cutoff>0.5*moldyn->dim.x)
@@ -1232,8 +1237,8 @@ int moldyn_integrate(t_moldyn *moldyn) {
 			if(!(i%v)) {
 				visual_atoms(&(moldyn->vis),moldyn->time,
 				             moldyn->atom,moldyn->count);
-				printf("\rsched: %d, steps: %d, debug: %f | %f",
-				       sched->count,i,moldyn->p/ATM,moldyn->p/ATM);
+				printf("\rsched: %d, steps: %d, debug: %f",
+				       sched->count,i,moldyn->p/ATM);
 				fflush(stdout);
 			}
 		}
diff --git a/moldyn.h b/moldyn.h
index 69cee96..0dbc1f9 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -146,7 +146,7 @@ typedef struct s_moldyn {
 
 	t_random random;	/* random interface */
 
-	int debug;		/* debugging stuff, ignore */
+	double debug;		/* debugging stuff, ignore */
 } t_moldyn;
 
 #define MOLDYN_STAT_PBX			0x01	/* periodic boudaries in x */
@@ -235,7 +235,7 @@ typedef struct s_tersoff_exchange {
 	t_3dvec dzeta_ji;
 } t_tersoff_exchange;
 
-/* tersoff multi (2!) potential parameters */
+/* tersoff mult (2!) potential parameters */
 typedef struct s_tersoff_mult_params {
 	double S[2];		/* tersoff cutoff radii */
 	double S2[2];		/* tersoff cutoff radii squared */
@@ -290,7 +290,7 @@ typedef struct s_tersoff_mult_params {
 #define KILOGRAM			(1.0/AMU)		/* amu */
 #define NEWTON	(METER*KILOGRAM/(SECOND*SECOND))	/* A amu / fs^2 */
 #define PASCAL	(NEWTON/(METER*METER))			/* N / A^2 */
-#define ATM	(1.0133e5*PASCAL)			/* N / A^2 */
+#define ATM	((1.0133e5*PASCAL))			/* N / A^2 */
 
 #define MOLDYN_TEMP			273.0
 #define MOLDYN_TAU			1.0
@@ -330,7 +330,8 @@ typedef struct s_tersoff_mult_params {
 #define LC_SI			(0.543105e-9*METER)		/* A */
 #define M_SI			28.08553			/* amu */
 
-#define LJ_SIGMA_SI		((0.25*sqrt(3.0)*LC_SI)/1.122462)	/* A */
+//#define LJ_SIGMA_SI		((0.25*sqrt(3.0)*LC_SI)/1.122462)	/* A */
+#define LJ_SIGMA_SI		(LC_SI/1.122462)			/* A */
 #define LJ_EPSILON_SI		(2.1678*EV)				/* NA */
 
 #define TM_R_SI			(2.7e-10*METER)			/* A */
diff --git a/sic.c b/sic.c
index 999d860..7e1249c 100644
--- a/sic.c
+++ b/sic.c
@@ -59,13 +59,13 @@ int main(int argc,char **argv) {
 	//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_potential2b(&md,lennard_jones,&lj);
+	//set_potential2b(&md,harmonic_oscillator,&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,2.0*LC_SI);
 
 	/*
 	 * potential parameters
@@ -81,7 +81,7 @@ int main(int argc,char **argv) {
 	/* harmonic oscillator */
 	//ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
 	ho.equilibrium_distance=LC_SI;
-	ho.spring_constant=.1;
+	ho.spring_constant=LJ_EPSILON_SI;
 
 	/*
          * tersoff mult potential parameters for SiC
@@ -115,18 +115,18 @@ 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,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,
-	               0,8,8,8);
+	               0,6,6,6);
 	moldyn_bc_check(&md);
 
 	/* testing configuration */
@@ -171,7 +171,7 @@ int main(int argc,char **argv) {
 	thermal_init(&md,TRUE);
 
 	/* create the simulation schedule */
-	moldyn_add_schedule(&md,1001,1.0);
+	moldyn_add_schedule(&md,100001,1.0);
 	//moldyn_add_schedule(&md,501,1.0);
 	//moldyn_add_schedule(&md,501,1.0);
 
@@ -182,7 +182,7 @@ 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,1000);
 	moldyn_set_log(&md,CREATE_REPORT,0);
 
 	/*