still playing around with heat capacity ...

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index d50c35e..07f32bc 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -209,19 +209,25 @@ int main(int argc,char **argv) {
        albe_mult_complete_params(&ap);
 
        /* set (initial) dimensions of simulation volume */
+#ifdef ALBLE
        set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
-       //set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
        //set_dim(&md,6*LC_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
-       //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
        //set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
+#else
+       set_dim(&md,6*LC_SI,6*LC_SI,6*LC_SI,TRUE);
+       //set_dim(&md,6*LC_C,6*LC_C,6*LC_C,TRUE);
+#endif
 
        /* set periodic boundary conditions in all directions */
        set_pbc(&md,TRUE,TRUE,TRUE);
 
        /* create the lattice / place atoms */
-       //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-       //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+#ifdef ALBLE
        create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+#else
+       create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
+       //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+#endif
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
        //               ATOM_ATTR_2BP|ATOM_ATTR_HB,
                       0,6,6,6,NULL);
@@ -278,6 +284,7 @@ int main(int argc,char **argv) {
        set_pressure(&md,BAR);
 
        /* set p/t scaling */
+       //set_pt_scale(&md,0,0,T_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);
@@ -288,7 +295,7 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        /* initial configuration */
-       moldyn_add_schedule(&md,10000,1.0);
+       moldyn_add_schedule(&md,3000,1.0);
        //moldyn_add_schedule(&md,1000,1.0);
        //moldyn_add_schedule(&md,1000,1.0);
        //moldyn_add_schedule(&md,1000,1.0);
@@ -331,7 +338,7 @@ return 0;
         */
 
        /* response functions expressed by energy fluctuations */
-       calc_fluctuations(1000.0,9999.0,&md);
+       calc_fluctuations(1000.0,2999.0,&md);
        get_heat_capacity(&md);
 
        /* close */