projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
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 */
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_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_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);
+#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 */
/* 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,
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);
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_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);
//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 */
/* create the simulation schedule */
/* initial configuration */
- moldyn_add_schedule(&md,
10
000,1.0);
+ moldyn_add_schedule(&md,
3
000,1.0);
//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);
//moldyn_add_schedule(&md,1000,1.0);
@@
-331,7
+338,7
@@
return 0;
*/
/* response functions expressed by energy fluctuations */
*/
/* response functions expressed by energy fluctuations */
- calc_fluctuations(1000.0,
9
999.0,&md);
+ calc_fluctuations(1000.0,
2
999.0,&md);
get_heat_capacity(&md);
/* close */
get_heat_capacity(&md);
/* close */