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small mods to support site energies and kinetic energies per atom
[physik/posic.git]
/
potentials
/
lennard_jones.c
diff --git
a/potentials/lennard_jones.c
b/potentials/lennard_jones.c
index
1277c46
..
4ff1b43
100644
(file)
--- a/
potentials/lennard_jones.c
+++ b/
potentials/lennard_jones.c
@@
-25,6
+25,7
@@
int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
t_3dvec force,distance;
double d,h1,h2;
double eps,sig6,sig12;
t_3dvec force,distance;
double d,h1,h2;
double eps,sig6,sig12;
+ double energy;
params=moldyn->pot_params;
eps=params->epsilon4;
params=moldyn->pot_params;
eps=params->epsilon4;
@@
-41,7
+42,10
@@
int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc) {
h2=d*d; /* 1/r^4 */
h2*=d; /* 1/r^6 */
h1=h2*h2; /* 1/r^12 */
h2=d*d; /* 1/r^4 */
h2*=d; /* 1/r^6 */
h1=h2*h2; /* 1/r^12 */
- moldyn->energy+=(eps*(sig12*h1-sig6*h2)-params->uc);
+ energy=(eps*(sig12*h1-sig6*h2)-params->uc);
+ moldyn->energy+=energy; /* total energy */
+ ai->e+=0.5*energy; /* site energy */
+ aj->e+=0.5*energy;
h2*=d; /* 1/r^8 */
h1*=d; /* 1/r^14 */
h2*=6*sig6;
h2*=d; /* 1/r^8 */
h1*=d; /* 1/r^14 */
h2*=6*sig6;