tersoff MAYBE fixed now!

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 5cfbb03..167735f 100644 (file)
--- 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;
@@ -24,10 +28,8 @@ int hook(void *moldyn,void *hook_params) {
        if(md->schedule.count==1)
                set_pt_scale(md,0,0,0,0);
                
-       
        //set_temperature(md,md->t_ref-100.0);
 
-
        return 0;
 }
 
@@ -49,6 +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);
@@ -57,16 +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);
+       set_cutoff(&md,TM_S_SI);
+       //set_cutoff(&md,LC_SI*sqrt(3.0));
+       //set_cutoff(&md,2.0*LC_SI);
 
        /*
         * potential parameters
@@ -81,7 +89,8 @@ int main(int argc,char **argv) {
 
        /* harmonic oscillator */
        ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-       ho.spring_constant=.1;
+       //ho.equilibrium_distance=LC_SI;
+       ho.spring_constant=LJ_EPSILON_SI;
 
        /*
          * tersoff mult potential parameters for SiC
@@ -121,15 +130,17 @@ int main(int argc,char **argv) {
        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,
+                      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,
@@ -143,42 +154,41 @@ 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 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,0,0,T_SCALE_DIRECT,1.0);
+       //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,1001,3.0);
-       moldyn_add_schedule(&md,501,1.0);
-       moldyn_add_schedule(&md,501,1.0);
+       moldyn_add_schedule(&md,10001,1.0);
+       //moldyn_add_schedule(&md,501,1.0);
+       //moldyn_add_schedule(&md,501,1.0);
 
        /* schedule hook function */
-       moldyn_set_schedule_hook(&md,&hook,NULL);
+       //moldyn_set_schedule_hook(&md,&hook,NULL);
 
        /* activate logging */
        moldyn_set_log_dir(&md,argv[1]);
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,5);
-       moldyn_set_log(&md,VISUAL_STEP,50);
+       moldyn_set_report(&md,"Frank Zirkelbach","Test 1");
+       moldyn_set_log(&md,LOG_TOTAL_ENERGY,1);
+       moldyn_set_log(&md,VISUAL_STEP,100);
+       moldyn_set_log(&md,CREATE_REPORT,0);
 
        /*
         * let's do the actual md algorithm now