projects
/
physik
/
posic.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
lots of mostly small changes ...
[physik/posic.git]
/
posic.c
diff --git
a/posic.c
b/posic.c
index
f026abe
..
992f9d1
100644
(file)
--- a/
posic.c
+++ b/
posic.c
@@
-53,14
+53,14
@@
int main(int argc,char **argv) {
vis.dim.y=b*LC_SI;
vis.dim.z=c*LC_SI;
vis.dim.y=b*LC_SI;
vis.dim.z=c*LC_SI;
- /* init lattice
+ /* init lattice
*/
printf("placing silicon atoms ... ");
count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
printf("placing silicon atoms ... ");
count=create_lattice(DIAMOND,SI,M_SI,LC_SI,a,b,c,&si);
- printf("(%d) ok!\n",count);
*/
- /* testing purpose
*/
+ printf("(%d) ok!\n",count);
+ /* testing purpose
count=2;
si=malloc(2*sizeof(t_atom));
count=2;
si=malloc(2*sizeof(t_atom));
- si[0].r.x=0.
35
*sqrt(3.0)*LC_SI/2.0;
+ si[0].r.x=0.
23
*sqrt(3.0)*LC_SI/2.0;
si[0].r.y=0;
si[0].r.z=0;
si[0].element=SI;
si[0].r.y=0;
si[0].r.z=0;
si[0].element=SI;
@@
-70,7
+70,7
@@
int main(int argc,char **argv) {
si[1].r.z=0;
si[1].element=SI;
si[1].mass=M_SI;
si[1].r.z=0;
si[1].element=SI;
si[1].mass=M_SI;
-
/*
*/
+ */
/* moldyn init (now si is a valid address) */
md.count=count;
/* moldyn init (now si is a valid address) */
md.count=count;
@@
-90,10
+90,8
@@
int main(int argc,char **argv) {
md.visual=&vis;
printf("setting thermal fluctuations (T=%f K)\n",md.t);
md.visual=&vis;
printf("setting thermal fluctuations (T=%f K)\n",md.t);
- //thermal_init(&md,&random,count);
- for(a=0;a<count;a++) v3_zero(&(si[0].v));
- //v3_zero(&(si[0].v));
- //v3_zero(&(si[1].v));
+ thermal_init(&md,&random,count);
+ //for(a=0;a<count;a++) v3_zero(&(si[0].v));
/* check kinetic energy */
/* check kinetic energy */
@@
-110,10
+108,10
@@
int main(int argc,char **argv) {
help=lj.sigma6*lj.sigma6;
lj.sigma6*=help;
lj.sigma12=lj.sigma6*lj.sigma6;
help=lj.sigma6*lj.sigma6;
lj.sigma6*=help;
lj.sigma12=lj.sigma6*lj.sigma6;
- lj.epsilon
=
LJ_EPSILON_SI;
+ lj.epsilon
4=4.0*
LJ_EPSILON_SI;
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
ho.equilibrium_distance=0.25*sqrt(3.0)*LC_SI;
- ho.spring_constant=LJ_EPSILON_SI;
+ ho.spring_constant=
4.0*
LJ_EPSILON_SI;
u=get_e_pot(&md);
u=get_e_pot(&md);