printf("[moldyn] created lattice with %d atoms\n",count);
while(count) {
- moldyn->atom[count-1].element=element;
- moldyn->atom[count-1].mass=mass;
- moldyn->atom[count-1].attr=attr;
- moldyn->atom[count-1].bnum=bnum;
count-=1;
+ moldyn->atom[count].element=element;
+ moldyn->atom[count].mass=mass;
+ moldyn->atom[count].attr=attr;
+ moldyn->atom[count].bnum=bnum;
+ check_per_bound(moldyn,&(moldyn->atom[count].r));
}
+
return ret;
}
count2=27;
a=nx*ny;
-
cell[0]=lc->subcell[i+j*nx+k*a];
for(ci=-1;ci<=1;ci++) {
bx=0;
}
}
- lc->dnlc=count2;
+ lc->dnlc=count1;
lc->countn=27;
return count2;
/* sqaure of some variables */
moldyn->tau_square=moldyn->tau*moldyn->tau;
moldyn->cutoff_square=moldyn->cutoff*moldyn->cutoff;
-
/* calculate initial forces */
potential_force_calc(moldyn);
int i,j,k,count;
t_atom *atom,*btom,*ktom;
t_linkcell *lc;
- t_list neighbour[27];
- t_list *this,*thisk,*neighbourk;
+ t_list neighbour[27],neighbourk[27];
+ t_list *this,*thisk;
u8 bc,bck;
int countn,dnlc;
moldyn->energy=0.0;
for(i=0;i<count;i++) {
-
+
/* reset force */
v3_zero(&(atom[i].f));
* tersoff potential & force for 2 sorts of atoms
*/
+/* create mixed terms from parameters and set them */
+int tersoff_mult_complete_params(t_tersoff_mult_params *p) {
+
+ printf("[moldyn] tersoff parameter completion\n");
+ p->Smixed=sqrt(p->S[0]*p->S[1]);
+ p->Rmixed=sqrt(p->R[0]*p->R[1]);
+ p->Amixed=sqrt(p->A[0]*p->A[1]);
+ p->Bmixed=sqrt(p->B[0]*p->B[1]);
+ p->lambda_m=0.5*(p->lambda[0]+p->lambda[1]);
+ p->mu_m=0.5*(p->mu[0]+p->mu[1]);
+
+ return 0;
+}
+
/* tersoff 1 body part */
int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai) {