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added post proc stuff
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
cea2644
..
d50c35e
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-35,6
+35,12
@@
int hook(void *moldyn,void *hook_params) {
md=moldyn;
md=moldyn;
+// vortrag
+set_temperature(moldyn,(4-md->schedule.count)*1000.0);
+set_pt_scale(md,0,0,T_SCALE_BERENDSEN,100.0);
+
+return 0;
+
printf("\nschedule hook: ");
if(!(md->schedule.count%2)) {
printf("\nschedule hook: ");
if(!(md->schedule.count%2)) {
@@
-203,11
+209,11
@@
int main(int argc,char **argv) {
albe_mult_complete_params(&ap);
/* set (initial) dimensions of simulation volume */
albe_mult_complete_params(&ap);
/* set (initial) dimensions of simulation volume */
-
//
set_dim(&md,6*LC_SI_ALBE,6*LC_SI_ALBE,6*LC_SI_ALBE,TRUE);
+ 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_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);
+
//
set_dim(&md,6*LC_SIC_ALBE,6*LC_SIC_ALBE,6*LC_SIC_ALBE,TRUE);
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
/* set periodic boundary conditions in all directions */
set_pbc(&md,TRUE,TRUE,TRUE);
@@
-215,14
+221,14
@@
int main(int argc,char **argv) {
/* create the lattice / place atoms */
//create_lattice(&md,DIAMOND,LC_SI,SI,M_SI,
//create_lattice(&md,DIAMOND,LC_C_ALBE,C,M_C,
/* create the lattice / place atoms */
//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_ALBE,SI,M_SI,
-
//
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+ create_lattice(&md,DIAMOND,LC_SI_ALBE,SI,M_SI,
+ ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
// ATOM_ATTR_2BP|ATOM_ATTR_HB,
-
//
0,6,6,6,NULL);
+ 0,6,6,6,NULL);
// 1,6,6,6,NULL);
/* create centered zinc blende lattice */
// 1,6,6,6,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,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
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,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
@@
-231,7
+237,7
@@
int main(int argc,char **argv) {
create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
1,6,6,6,&r);
create_lattice(&md,FCC,LC_SIC_ALBE,C,M_C,
ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
1,6,6,6,&r);
-
/*
*/
+ */
moldyn_bc_check(&md);
moldyn_bc_check(&md);
@@
-283,6
+289,11
@@
int main(int argc,char **argv) {
/* create the simulation schedule */
/* initial configuration */
moldyn_add_schedule(&md,10000,1.0);
/* create the simulation schedule */
/* initial configuration */
moldyn_add_schedule(&md,10000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
+ //moldyn_add_schedule(&md,1000,1.0);
/* adding atoms */
//for(inject=0;inject<INJECT;inject++) {
// /* injecting atom and run with enabled t scaling */
/* adding atoms */
//for(inject=0;inject<INJECT;inject++) {
// /* injecting atom and run with enabled t scaling */
@@
-291,6
+302,7
@@
int main(int argc,char **argv) {
// moldyn_add_schedule(&md,1100,1.0);
//}
// moldyn_add_schedule(&md,1100,1.0);
//}
+
/* schedule hook function */
moldyn_set_schedule_hook(&md,&hook,NULL);
/* schedule hook function */
moldyn_set_schedule_hook(&md,&hook,NULL);
@@
-314,6
+326,14
@@
int main(int argc,char **argv) {
return 0;
#endif
return 0;
#endif
+ /*
+ * post processing the data
+ */
+
+ /* response functions expressed by energy fluctuations */
+ calc_fluctuations(1000.0,9999.0,&md);
+ get_heat_capacity(&md);
+
/* close */
moldyn_shutdown(&md);
/* close */
moldyn_shutdown(&md);