Makefile ok?

[physik/posic.git] / posic.c

diff --git a/posic.c b/posic.c
index f026abe..7cde6e2 100644 (file)
--- a/posic.c
+++ b/posic.c
@@ -22,7 +22,7 @@ int main(int argc,char **argv) {
        t_random random;
 
        int a,b,c;
-       double e,u;
+       double e;
        double help;
        t_3dvec p;
        int count;
@@ -53,14 +53,14 @@ int main(int argc,char **argv) {
        vis.dim.y=b*LC_SI;
        vis.dim.z=c*LC_SI;
 
-       /* init lattice
+       /* init lattice */
        printf("placing silicon atoms ... ");
        count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
-       printf("(%d) ok!\n",count); */
-       /* testing purpose */
+       printf("(%d) ok!\n",count);
+       /* testing purpose
        count=2;
        si=malloc(2*sizeof(t_atom));
-       si[0].r.x=0.35*sqrt(3.0)*LC_SI/2.0;
+       si[0].r.x=0.13*sqrt(3.0)*LC_SI/2.0;
        si[0].r.y=0;
        si[0].r.z=0;
        si[0].element=SI;
@@ -70,7 +70,7 @@ int main(int argc,char **argv) {
        si[1].r.z=0;
        si[1].element=SI;
        si[1].mass=M_SI;
-       /* */
+       */
 
        /* moldyn init (now si is a valid address) */
        md.count=count;
@@ -79,8 +79,8 @@ int main(int argc,char **argv) {
        md.force=force_lennard_jones;
        //md.potential=potential_harmonic_oscillator;
        //md.force=force_harmonic_oscillator;
-       md.cutoff=R_CUTOFF;
-       md.cutoff_square=(R_CUTOFF*R_CUTOFF);
+       md.cutoff=R_CUTOFF*LC_SI;
+       md.cutoff_square=md.cutoff*md.cutoff;
        md.pot_params=&lj;
        //md.pot_params=&ho;
        md.integrate=velocity_verlet;
@@ -88,42 +88,39 @@ int main(int argc,char **argv) {
        //md.tau=TAU;
        md.status=0;
        md.visual=&vis;
+       /* dimensions of the simulation cell */
+       md.dim.x=a*LC_SI;
+       md.dim.y=b*LC_SI;
+       md.dim.z=c*LC_SI;
+
+       /* verlet list init */
+       // later integrated in moldyn_init function!
+       verlet_list_init(&md);
 
        printf("setting thermal fluctuations (T=%f K)\n",md.t);
-       //thermal_init(&md,&random,count);
-       for(a=0;a<count;a++) v3_zero(&(si[0].v));
-       //v3_zero(&(si[0].v));
-       //v3_zero(&(si[1].v));
+       thermal_init(&md,&random,count);
+       //for(a=0;a<count;a++) v3_zero(&(si[0].v));
 
        /* check kinetic energy */
 
        e=get_e_kin(si,count);
        printf("kinetic energy: %.40f [J]\n",e);
-       printf("3/2 N k T = %.40f [J]\n",1.5*count*K_BOLTZMANN*md.t);
+       printf("3/2 N k T = %.40f [J] (T=%f [K])\n",
+              1.5*count*K_BOLTZMANN*md.t,md.t);
 
        /* check total momentum */
        p=get_total_p(si,count);
        printf("total momentum: %.30f [Ns]\n",v3_norm(&p));
 
-       /* check potential energy */
+       /* potential paramters */
        lj.sigma6=LJ_SIGMA_SI*LJ_SIGMA_SI;
        help=lj.sigma6*lj.sigma6;
        lj.sigma6*=help;
        lj.sigma12=lj.sigma6*lj.sigma6;
-       lj.epsilon=LJ_EPSILON_SI;
+       lj.epsilon4=4.0*LJ_EPSILON_SI;
 
        ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
-       ho.spring_constant=LJ_EPSILON_SI;
-
-       u=get_e_pot(&md);
-
-       printf("potential energy: %.40f [J]\n",u);
-       printf("total energy (1): %.40f [J]\n",e+u);
-       printf("total energy (2): %.40f [J]\n",get_total_energy(&md));
-
-       md.dim.x=a*LC_SI;
-       md.dim.y=b*LC_SI;
-       md.dim.z=c*LC_SI;
+       ho.spring_constant=1.0;
 
        printf("estimated accurate time step: %.30f [s]\n",
               estimate_time_step(&md,3.0,md.t));
@@ -142,6 +139,8 @@ int main(int argc,char **argv) {
 
        /* close */
 
+       verlet_list_shutdown(&md);
+
        rand_close(&random);
 
        moldyn_shutdown(&md);