added fluctuation calc code

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 426998a..30de328 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -210,12 +210,13 @@ int main(int argc,char **argv) {
 
        /* 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_C_ALBE,6*LC_C_ALBE,6*LC_C_ALBE,TRUE);
-       //set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
+       //set_dim(&md,8*ALBE_LC_SI,8*ALBE_LC_SI,8*ALBE_LC_SI,TRUE);
+       //set_dim(&md,8*ALBE_LC_C,8*ALBE_LC_C,8*ALBE_LC_C,TRUE);
+       set_dim(&md,8*ALBE_LC_SIC,8*ALBE_LC_SIC,8*ALBE_LC_SIC,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);
+       //set_dim(&md,8*LC_SI,8*LC_SI,8*LC_SI,TRUE);
+       //set_dim(&md,8*LC_C,8*LC_C,8*LC_C,TRUE);
+       set_dim(&md,8*TM_LC_SIC,8*TM_LC_SIC,8*TM_LC_SIC,TRUE);
 #endif
 
        /* set periodic boundary conditions in all directions */
@@ -223,28 +224,40 @@ int main(int argc,char **argv) {
 
        /* create the lattice / place atoms */
 #ifdef ALBLE
-       create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+       //create_lattice(&md,DIAMOND,ALBE_LC_SI,SI,M_SI,
+       //create_lattice(&md,DIAMOND,ALBE_LC_C,C,M_C,
 #else
-       create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
-       //create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
+       //create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
 #endif
-                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|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,NULL);
-       //               1,6,6,6,NULL);
+       //               0,8,8,8,NULL);
+       //               1,8,8,8,NULL);
 
-       /* create centered zinc blende lattice */
-       /*
-       r.x=0.5*0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
-       create_lattice(&md,FCC,LC_SIC_ALBE,SI,M_SI,
+       /* create zinkblende structure */
+       /**/
+#ifdef ALBE
+       r.x=0.5*0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+       create_lattice(&md,FCC,ALBE_LC_SIC,SI,M_SI,
+                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                      0,8,8,8,&r);
+       r.x+=0.25*ALBE_LC_SIC; r.y=r.x; r.z=r.x;
+       create_lattice(&md,FCC,ALBE_LC_SIC,C,M_C,
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-                      0,6,6,6,&r);
-       r.x+=0.25*LC_SIC_ALBE; r.y=r.x; r.z=r.x;
-       create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C,
+                      1,8,8,8,&r);
+#else
+       r.x=0.5*0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+       create_lattice(&md,FCC,TM_LC_SIC,SI,M_SI,
+                      ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                      0,8,8,8,&r);
+       r.x+=0.25*TM_LC_SIC; r.y=r.x; r.z=r.x;
+       create_lattice(&md,FCC,TM_LC_SIC,C,M_C,
                       ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
-                      1,6,6,6,&r);
-       */
+                      1,8,8,8,&r);
+#endif
+       /**/
 
+       /* check for right atom placing */
        moldyn_bc_check(&md);
 
        /* testing configuration */
@@ -283,6 +296,9 @@ int main(int argc,char **argv) {
        set_temperature(&md,atof(argv[2])+273.0);
        set_pressure(&md,BAR);
 
+       /* set amount of steps to skip before average calc */
+       set_mean_skip(&md,500);
+
        /* set p/t scaling */
        //set_pt_scale(&md,0,0,T_SCALE_BERENDSEN,100.0);
        //set_pt_scale(&md,P_SCALE_BERENDSEN,0.001,
@@ -295,7 +311,7 @@ int main(int argc,char **argv) {
 
        /* create the simulation schedule */
        /* initial configuration */
-       moldyn_add_schedule(&md,3000,1.0);
+       moldyn_add_schedule(&md,1500,1.0);
        //moldyn_add_schedule(&md,1000,1.0);
        //moldyn_add_schedule(&md,1000,1.0);
        //moldyn_add_schedule(&md,1000,1.0);