added 2bp post function .. this is getting sick!

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 2cd32eb..3408895 100644 (file)
--- 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);
@@ -78,6 +83,7 @@ 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;
 
@@ -89,7 +95,7 @@ printf("%d\n",sizeof(t_atom));
 
        /* 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,3*LC_SI,3*LC_SI,3*LC_SI,TRUE);
 
        /* set periodic boundary conditions in all directions */
        printf("[sic] setting periodic boundary conditions\n");
@@ -98,28 +104,33 @@ 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,
-                      0,4,4,4);
+                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                      //ATOM_ATTR_2BP|ATOM_ATTR_HB,
+                      0,3,3,3);
 
        /* setting a nearest neighbour distance for the moldyn checks */
        set_nn_dist(&md,sqrt(3.0)*LC_SI/4.0); /* diamond ! */
 
        /* set temperature */
        printf("[sic] setting temperature\n");
-       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,10000,1.0e-15);
+       moldyn_add_schedule(&md,10,1.0e-15);
 
        /* activate logging */
        printf("[sic] activate logging\n");
-       moldyn_set_log(&md,LOG_TOTAL_ENERGY,"saves/test-energy",100);
-       moldyn_set_log(&md,VISUAL_STEP,"saves/test-visual",100);
+       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