forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11970 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
d17c0325d4
commit
1b5905bcbc
|
|
@ -179,7 +179,6 @@ void PairComb3::settings(int narg, char **arg)
|
|||
void PairComb3::coeff(int narg, char **arg)
|
||||
{
|
||||
int i,j,n;
|
||||
double r;
|
||||
|
||||
if (!allocated) allocate();
|
||||
|
||||
|
|
@ -308,12 +307,10 @@ double PairComb3::init_one(int i, int j)
|
|||
void PairComb3::read_lib()
|
||||
{
|
||||
unsigned int maxlib = 1024;
|
||||
int i,j,k,l,n,nwords,m;
|
||||
int i,j,k,l,nwords,m;
|
||||
int ii,jj,kk,ll,mm,iii;
|
||||
double tmp;
|
||||
char s[maxlib];
|
||||
char **words1 = new char*[80];
|
||||
char **words2 = new char*[70];
|
||||
char **words = new char*[80];
|
||||
|
||||
MPI_Comm_rank(world,&comm->me);
|
||||
|
||||
|
|
@ -330,75 +327,75 @@ void PairComb3::read_lib()
|
|||
// read and store at the same time
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ccutoff[0] = atof(words1[0]);
|
||||
ccutoff[1] = atof(words1[1]);
|
||||
ccutoff[2] = atof(words1[2]);
|
||||
ccutoff[3] = atof(words1[3]);
|
||||
ccutoff[4] = atof(words1[4]);
|
||||
ccutoff[5] = atof(words1[5]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ccutoff[0] = atof(words[0]);
|
||||
ccutoff[1] = atof(words[1]);
|
||||
ccutoff[2] = atof(words[2]);
|
||||
ccutoff[3] = atof(words[3]);
|
||||
ccutoff[4] = atof(words[4]);
|
||||
ccutoff[5] = atof(words[5]);
|
||||
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ch_a[0] = atof(words1[0]);
|
||||
ch_a[1] = atof(words1[1]);
|
||||
ch_a[2] = atof(words1[2]);
|
||||
ch_a[3] = atof(words1[3]);
|
||||
ch_a[4] = atof(words1[4]);
|
||||
ch_a[5] = atof(words1[5]);
|
||||
ch_a[6] = atof(words1[6]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ch_a[0] = atof(words[0]);
|
||||
ch_a[1] = atof(words[1]);
|
||||
ch_a[2] = atof(words[2]);
|
||||
ch_a[3] = atof(words[3]);
|
||||
ch_a[4] = atof(words[4]);
|
||||
ch_a[5] = atof(words[5]);
|
||||
ch_a[6] = atof(words[6]);
|
||||
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
nsplpcn = atoi(words1[0]);
|
||||
nsplrad = atoi(words1[1]);
|
||||
nspltor = atoi(words1[2]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
nsplpcn = atoi(words[0]);
|
||||
nsplrad = atoi(words[1]);
|
||||
nspltor = atoi(words[2]);
|
||||
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
maxx = atoi(words1[0]);
|
||||
maxy = atoi(words1[1]);
|
||||
maxz = atoi(words1[2]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
maxx = atoi(words[0]);
|
||||
maxy = atoi(words[1]);
|
||||
maxz = atoi(words[2]);
|
||||
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
maxxc = atoi(words1[0]);
|
||||
maxyc = atoi(words1[1]);
|
||||
maxconj = atoi(words1[2]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
maxxc = atoi(words[0]);
|
||||
maxyc = atoi(words[1]);
|
||||
maxconj = atoi(words[2]);
|
||||
|
||||
for (l=0; l<nsplpcn; l++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
maxxcn[l] = atoi(words1[1]);
|
||||
vmaxxcn[l] = atof(words1[2]);
|
||||
dvmaxxcn[l] = atof(words1[3]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
maxxcn[l] = atoi(words[1]);
|
||||
vmaxxcn[l] = atof(words[2]);
|
||||
dvmaxxcn[l] = atof(words[3]);
|
||||
}
|
||||
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ntab = atoi(words1[0]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ntab = atoi(words[0]);
|
||||
|
||||
for (i=0; i<ntab+1; i++){
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
pang[i] = atof(words1[1]);
|
||||
dpang[i] = atof(words1[2]);
|
||||
ddpang[i] = atof(words1[3]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
pang[i] = atof(words[1]);
|
||||
dpang[i] = atof(words[2]);
|
||||
ddpang[i] = atof(words[3]);
|
||||
}
|
||||
|
||||
for (l=0; l<nsplpcn; l++)
|
||||
|
|
@ -407,16 +404,16 @@ void PairComb3::read_lib()
|
|||
for (k=0; k<maxz+1; k++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words1[0])-1;
|
||||
ii = atoi(words1[1]);
|
||||
jj = atoi(words1[2]);
|
||||
kk = atoi(words1[3]);
|
||||
pcn_grid[ll][ii][jj][kk] = atof(words1[4]);
|
||||
pcn_gridx[ll][ii][jj][kk] = atof(words1[5]);
|
||||
pcn_gridy[ll][ii][jj][kk] = atof(words1[6]);
|
||||
pcn_gridz[ll][ii][jj][kk] = atof(words1[7]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words[0])-1;
|
||||
ii = atoi(words[1]);
|
||||
jj = atoi(words[2]);
|
||||
kk = atoi(words[3]);
|
||||
pcn_grid[ll][ii][jj][kk] = atof(words[4]);
|
||||
pcn_gridx[ll][ii][jj][kk] = atof(words[5]);
|
||||
pcn_gridy[ll][ii][jj][kk] = atof(words[6]);
|
||||
pcn_gridz[ll][ii][jj][kk] = atof(words[7]);
|
||||
}
|
||||
|
||||
for (l=0; l<nsplpcn; l++)
|
||||
|
|
@ -425,20 +422,20 @@ void PairComb3::read_lib()
|
|||
for (k=0; k<maxz; k++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words1[0])-1;
|
||||
ii = atoi(words1[1]);
|
||||
jj = atoi(words1[2]);
|
||||
kk = atoi(words1[3]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words[0])-1;
|
||||
ii = atoi(words[1]);
|
||||
jj = atoi(words[2]);
|
||||
kk = atoi(words[3]);
|
||||
for(iii=0; iii<2; iii++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
for(m=0; m<32 ; m++) {
|
||||
mm=iii*32+m;
|
||||
pcn_cubs[ll][ii][jj][kk][mm] = atof(words1[m]);
|
||||
pcn_cubs[ll][ii][jj][kk][mm] = atof(words[m]);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
@ -449,16 +446,16 @@ void PairComb3::read_lib()
|
|||
for (k=0; k<maxconj; k++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words1[0])-1;
|
||||
ii = atoi(words1[1]);
|
||||
jj = atoi(words1[2]);
|
||||
kk = atoi(words1[3])-1;
|
||||
rad_grid[ll][ii][jj][kk] = atof(words1[4]);
|
||||
rad_gridx[ll][ii][jj][kk] = atof(words1[5]);
|
||||
rad_gridy[ll][ii][jj][kk] = atof(words1[6]);
|
||||
rad_gridz[ll][ii][jj][kk] = atof(words1[7]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words[0])-1;
|
||||
ii = atoi(words[1]);
|
||||
jj = atoi(words[2]);
|
||||
kk = atoi(words[3])-1;
|
||||
rad_grid[ll][ii][jj][kk] = atof(words[4]);
|
||||
rad_gridx[ll][ii][jj][kk] = atof(words[5]);
|
||||
rad_gridy[ll][ii][jj][kk] = atof(words[6]);
|
||||
rad_gridz[ll][ii][jj][kk] = atof(words[7]);
|
||||
}
|
||||
|
||||
for (l=0; l<nsplrad; l++)
|
||||
|
|
@ -467,20 +464,20 @@ void PairComb3::read_lib()
|
|||
for (k=0; k<maxconj-1; k++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words1[0])-1;
|
||||
ii = atoi(words1[1]);
|
||||
jj = atoi(words1[2]);
|
||||
kk = atoi(words1[3])-1;
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words[0])-1;
|
||||
ii = atoi(words[1]);
|
||||
jj = atoi(words[2]);
|
||||
kk = atoi(words[3])-1;
|
||||
for (iii=0; iii<2; iii++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
for(m=0; m<32 ; m++){
|
||||
mm=iii*32+m;
|
||||
rad_spl[ll][ii][jj][kk][mm] = atof(words1[m]);
|
||||
rad_spl[ll][ii][jj][kk][mm] = atof(words[m]);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
@ -491,16 +488,16 @@ void PairComb3::read_lib()
|
|||
for (k=0; k<maxconj; k++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words1[0])-1;
|
||||
ii = atoi(words1[1]);
|
||||
jj = atoi(words1[2]);
|
||||
kk = atoi(words1[3])-1;
|
||||
tor_grid[ll][ii][jj][kk] = atof(words1[4]);
|
||||
tor_gridx[ll][ii][jj][kk] = atof(words1[5]);
|
||||
tor_gridy[ll][ii][jj][kk] = atof(words1[6]);
|
||||
tor_gridz[ll][ii][jj][kk] = atof(words1[7]);
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words[0])-1;
|
||||
ii = atoi(words[1]);
|
||||
jj = atoi(words[2]);
|
||||
kk = atoi(words[3])-1;
|
||||
tor_grid[ll][ii][jj][kk] = atof(words[4]);
|
||||
tor_gridx[ll][ii][jj][kk] = atof(words[5]);
|
||||
tor_gridy[ll][ii][jj][kk] = atof(words[6]);
|
||||
tor_gridz[ll][ii][jj][kk] = atof(words[7]);
|
||||
}
|
||||
|
||||
for (l=0; l<nspltor; l++)
|
||||
|
|
@ -509,20 +506,20 @@ void PairComb3::read_lib()
|
|||
for (k=0; k<maxconj-1; k++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words1[0])-1;
|
||||
ii = atoi(words1[1]);
|
||||
jj = atoi(words1[2]);
|
||||
kk = atoi(words1[3])-1;
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
ll = atoi(words[0])-1;
|
||||
ii = atoi(words[1]);
|
||||
jj = atoi(words[2]);
|
||||
kk = atoi(words[3])-1;
|
||||
for(iii=0; iii<2; iii++) {
|
||||
fgets(s,maxlib,fp);
|
||||
nwords = 0;
|
||||
words1[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words1[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
words[nwords++] = strtok(s," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f")))continue;
|
||||
for (m=0; m<32 ; m++){
|
||||
mm=iii*32+m;
|
||||
tor_spl[ll][ii][jj][kk][mm] = atof(words1[m]);
|
||||
tor_spl[ll][ii][jj][kk][mm] = atof(words[m]);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
|
@ -586,6 +583,7 @@ void PairComb3::read_lib()
|
|||
|
||||
MPI_Bcast(&iin2[0][0],32,MPI_INT,0,world);
|
||||
MPI_Bcast(&iin3[0][0],192,MPI_INT,0,world);
|
||||
delete [] words;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
|
@ -664,7 +662,10 @@ void PairComb3::read_file(char *file)
|
|||
|
||||
nwords = 0;
|
||||
words[nwords++] = strtok(line," \t\n\r\f");
|
||||
while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
|
||||
while ((nwords <= params_per_line)
|
||||
&& (words[nwords++] = strtok(NULL," \t\n\r\f"))) {
|
||||
continue;
|
||||
}
|
||||
|
||||
// ielement,jelement,kelement = 1st args
|
||||
// if all 3 args are in element list, then parse this line
|
||||
|
|
@ -857,19 +858,13 @@ void PairComb3::setup()
|
|||
|
||||
void PairComb3::Short_neigh()
|
||||
{
|
||||
int n,nj,*neighptrj,icontrol;
|
||||
int iparam_ij,iparam_ji,iparam_jk,*ilist,*jlist,*numneigh,**firstneigh;
|
||||
int inum,jnum,i,j,k,l,ii,jj,kk,ll,itype,jtype,ktype,ltype;
|
||||
tagint itag, jtag;
|
||||
double rr1,rr2,rsq1,rsq2,delrj[3],delrk[3];
|
||||
int sht_knum,*sht_klist;
|
||||
int nj,*neighptrj,icontrol;
|
||||
int iparam_ij,*ilist,*jlist,*numneigh,**firstneigh;
|
||||
int inum,jnum,i,j,ii,jj,itype,jtype;
|
||||
double rr1,rsq1,delrj[3];
|
||||
|
||||
double **x = atom->x;
|
||||
tagint *tag = atom->tag;
|
||||
int *type = atom->type;
|
||||
int ntype = atom->ntypes;
|
||||
int nlocal = atom->nlocal;
|
||||
int *klist,knum;
|
||||
|
||||
if (atom->nmax > nmax) {
|
||||
memory->sfree(sht_first);
|
||||
|
|
@ -896,7 +891,6 @@ void PairComb3::Short_neigh()
|
|||
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
itag = tag[i];
|
||||
dpl[i][0] = dpl[i][1] = dpl[i][2] = 0.0;
|
||||
|
||||
nj = 0;
|
||||
|
|
@ -912,8 +906,7 @@ void PairComb3::Short_neigh()
|
|||
xcotmp[i] = 0.0;
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
jtag = tag[j];
|
||||
j = jlist[jj] & NEIGHMASK;
|
||||
|
||||
delrj[0] = x[i][0] - x[j][0];
|
||||
delrj[1] = x[i][1] - x[j][1];
|
||||
|
|
@ -921,7 +914,6 @@ void PairComb3::Short_neigh()
|
|||
rsq1 = vec3_dot(delrj,delrj);
|
||||
jtype = map[type[j]];
|
||||
iparam_ij = elem2param[itype][jtype][jtype];
|
||||
iparam_ji = elem2param[jtype][itype][itype];
|
||||
|
||||
if (rsq1 > cutmin) continue;
|
||||
|
||||
|
|
@ -959,23 +951,22 @@ void PairComb3::compute(int eflag, int vflag)
|
|||
{
|
||||
int i,ii,k,kk,j,jj,im,inum,jnum,itype,jtype,ktype;
|
||||
int iparam_i,iparam_ij,iparam_ji;
|
||||
int iparam_ijk,iparam_jik,iparam_ikj,iparam_jli,iparam_jki,iparam_ikl;
|
||||
int iparam_ijk,iparam_jik,iparam_ikj,iparam_jli,iparam_ikl;
|
||||
int sht_jnum,*sht_jlist,sht_lnum,*sht_llist;
|
||||
int sht_mnum,*sht_mlist,sht_pnum,*sht_plist;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh,mr1,mr2,mr3,inty,nj;
|
||||
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
|
||||
double rr,rsq,rsq1,rsq2,rsq3,iq,jq,yaself;
|
||||
double fqi,fqij,eng_tmp,vionij,fvionij,sr1,sr2,sr3;
|
||||
double rsq,rsq1,rsq2,rsq3,iq,jq,yaself;
|
||||
double eng_tmp,vionij,fvionij,sr1,sr2,sr3;
|
||||
double zeta_ij,prefac_ij1,prefac_ij2,prefac_ij3,prefac_ij4,prefac_ij5;
|
||||
double zeta_ji,prefac_ji1,prefac_ji2,prefac_ji3,prefac_ji4,prefac_ji5;
|
||||
double delrj[3],delrk[3],delri[3],fi[3],fj[3],fk[3],fl[3];
|
||||
double delrj[3],delrk[3],fi[3],fj[3],fk[3],fl[3];
|
||||
double ep6p_ij,ep6p_ji,fip6p[3],fjp6p[3],fkp6p[3],flp6p[3];
|
||||
double potal,fac11,fac11e;
|
||||
tagint itag, jtag;
|
||||
|
||||
int nlocal = atom->nlocal;
|
||||
int newton_pair = force->newton_pair;
|
||||
int ntype = atom->ntypes;
|
||||
tagint *tag = atom->tag;
|
||||
int *type = atom->type;
|
||||
double **x = atom->x;
|
||||
|
|
@ -983,19 +974,17 @@ void PairComb3::compute(int eflag, int vflag)
|
|||
double *q = atom->q;
|
||||
|
||||
// coordination terms
|
||||
int n;
|
||||
double xcn, ycn, xcccnij, xchcnij, xcocnij;
|
||||
double xcn, ycn;
|
||||
double kcn, lcn;
|
||||
int torindx;
|
||||
|
||||
// torsion and radical variables
|
||||
int l, ll, ltype, m, mm, mtype, p, pp, ptype;
|
||||
int iparam_jil, iparam_ijl, iparam_ki, iparam_lj,iparam_jk;
|
||||
int iparam_jil, iparam_ijl, iparam_ki, iparam_lj;
|
||||
int iparam_jl, iparam_ik, iparam_km, iparam_lp;
|
||||
double kconjug, lconjug, kradtot, lradtot;
|
||||
double delrl[3], delrm[3], delrp[3], ddprx[3], srmu;
|
||||
double zet_addi,zet_addj;
|
||||
double rikinv,rjlinv,rik_hat[3],rjl_hat[3];
|
||||
|
||||
evdwl = ecoul = eng_tmp = 0.0;
|
||||
|
||||
|
|
@ -1028,7 +1017,7 @@ void PairComb3::compute(int eflag, int vflag)
|
|||
jnum = numneigh[i];
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j = jlist[jj] & NEIGHMASK;
|
||||
jtag = tag[j];
|
||||
|
||||
if (itag > jtag) {
|
||||
|
|
@ -1091,7 +1080,7 @@ void PairComb3::compute(int eflag, int vflag)
|
|||
|
||||
// long range interactions
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j = jlist[jj] & NEIGHMASK;
|
||||
|
||||
jtag = tag[j];
|
||||
|
||||
|
|
@ -1363,7 +1352,6 @@ void PairComb3::compute(int eflag, int vflag)
|
|||
ktype = map[type[k]];
|
||||
iparam_ijk = elem2param[itype][jtype][ktype];
|
||||
iparam_ikj = elem2param[itype][ktype][jtype];
|
||||
iparam_jki = elem2param[jtype][ktype][itype];
|
||||
iparam_jik = elem2param[jtype][itype][ktype];
|
||||
iparam_ik = elem2param[itype][ktype][ktype];
|
||||
delrk[0] = x[k][0] - xtmp;
|
||||
|
|
@ -1493,9 +1481,6 @@ void PairComb3::compute(int eflag, int vflag)
|
|||
delrk[0] = x[l][0] - x[j][0];
|
||||
delrk[1] = x[l][1] - x[j][1];
|
||||
delrk[2] = x[l][2] - x[j][2];
|
||||
delri[0] = x[i][0] - x[j][0];
|
||||
delri[1] = x[i][1] - x[j][1];
|
||||
delri[2] = x[i][2] - x[j][2];
|
||||
|
||||
rsq2 = vec3_dot(delrk,delrk);
|
||||
if (rsq2 > params[iparam_jl].cutsq) continue;
|
||||
|
|
@ -1583,8 +1568,8 @@ void PairComb3::compute(int eflag, int vflag)
|
|||
void PairComb3::repulsive(Param *parami, Param *paramj, double rsq,
|
||||
double &fforce,int eflag, double &eng, double iq, double jq)
|
||||
{
|
||||
double r,tmp_fc,tmp_fc_d,tmp_exp,Di,Dj;
|
||||
double caj,vrcs,fvrcs,fforce_tmp;
|
||||
double r,tmp_fc,tmp_fc_d,Di,Dj;
|
||||
double caj,vrcs,fvrcs;
|
||||
double LamDiLamDj,fcdA,rlm1,bigA;
|
||||
|
||||
double romi = parami->addrep;
|
||||
|
|
@ -1650,7 +1635,6 @@ void PairComb3::selfp6p(Param *parami, Param *paramj, double rsq,
|
|||
double &eng, double &force)
|
||||
{
|
||||
double r,comtti,comttj,fcj,fcj_d;
|
||||
double lp1,lp2,lp3,lp4,lp5,lp6;
|
||||
|
||||
r=sqrt(rsq);
|
||||
fcj=comb_fc(r,parami);
|
||||
|
|
@ -1681,13 +1665,12 @@ double PairComb3::ep6p(Param *paramj, Param *paramk, double rsqij, double rsqik,
|
|||
double pplp1 = paramj->p6p1, pplp2 = paramj->p6p2, pplp3 = paramj->p6p3;
|
||||
double pplp4 = paramj->p6p4, pplp5 = paramj->p6p5, pplp6 = paramj->p6p6;
|
||||
double rij,rik,costheta,lp0,lp1,lp2,lp3,lp4,lp5,lp6;
|
||||
double rmu,rmu2,rmu3,rmu4,rmu5,rmu6,fcj,fck,fcj_d;
|
||||
double rmu,rmu2,rmu3,rmu4,rmu5,rmu6,fcj,fck;
|
||||
comtt=0.0;
|
||||
rij = sqrt(rsqij);
|
||||
rik = sqrt(rsqik);
|
||||
costheta = vec3_dot(delrij,delrik) / (rij*rik);
|
||||
fcj = comb_fc(rij,paramj);
|
||||
fcj_d = comb_fc_d(rij,paramj);
|
||||
fck = comb_fc(rik,paramk);
|
||||
|
||||
rmu = costheta;
|
||||
|
|
@ -1786,8 +1769,6 @@ void PairComb3::force_zeta(Param *parami, Param *paramj, double rsq,
|
|||
double boij, dbij1, dbij2, dbij3, dbij4, dbij5;
|
||||
double boji, dbji1, dbji2, dbji3, dbji4, dbji5;
|
||||
double pradx, prady;
|
||||
int inti=parami->ielement;
|
||||
int intj=paramj->ielement;
|
||||
r = sqrt(rsq);
|
||||
|
||||
if (r > parami->bigr + parami->bigd) return;
|
||||
|
|
@ -1975,7 +1956,6 @@ void PairComb3::comb_fa(double r, Param *parami, Param *paramj, double iq,
|
|||
double bigB,Bsi,FBsi;
|
||||
double qi,qj,Di,Dj;
|
||||
double AlfDiAlfDj, YYBn, YYBj;
|
||||
double rlm2 = parami->alpha1;
|
||||
double alfij1= parami->alpha1;
|
||||
double alfij2= parami->alpha2;
|
||||
double alfij3= parami->alpha3;
|
||||
|
|
@ -2062,12 +2042,10 @@ void PairComb3::coord(Param *param, double r, int i,
|
|||
double &pcorn, double &dpcorn, double &dxccij,
|
||||
double &dxchij, double &dxcoij, double xcn)
|
||||
{
|
||||
int n,nn,ixmin,iymin,izmin;
|
||||
int ixmin,iymin,izmin;
|
||||
double xcntot,xcccn,xchcn,xcocn;
|
||||
int tri_flag= param-> pcn_flag;
|
||||
int iele_gp= param->ielementgp;
|
||||
int jele_gp= param->jelementgp;
|
||||
int kele_gp= param->kelementgp;
|
||||
double pan = param->pcna;
|
||||
double pbn = param->pcnb;
|
||||
double pcn = param->pcnc;
|
||||
|
|
@ -2130,13 +2108,12 @@ void PairComb3::cntri_int(int tri_flag, double xval, double yval,
|
|||
double zval, int ixmin, int iymin, int izmin, double &vval,
|
||||
double &dvalx, double &dvaly, double &dvalz, Param *param)
|
||||
{
|
||||
int i, j, k;
|
||||
double x;
|
||||
vval = 0.0; dvalx = 0.0; dvaly = 0.0; dvalz = 0.0;
|
||||
if(ixmin >= maxx-1) { ixmin=maxx-1; }
|
||||
if(iymin >= maxy-1) { iymin=maxy-1; }
|
||||
if(izmin >= maxz-1) { izmin=maxz-1; }
|
||||
for (j=0; j<64; j++) {
|
||||
for (int j=0; j<64; j++) {
|
||||
x = pcn_cubs[tri_flag-1][ixmin][iymin][izmin][j]
|
||||
*pow(xval,iin3[j][0])*pow(yval,iin3[j][1])
|
||||
*pow(zval,iin3[j][2]);
|
||||
|
|
@ -2299,9 +2276,9 @@ void PairComb3::comb_zetaterm_d(double prefac_ij1, double prefac_ij2,
|
|||
double *rij_hat, double rij, double *rik_hat, double rik, double *dri,
|
||||
double *drj, double *drk, Param *parami, Param *paramj, Param *paramk, double xcn)
|
||||
{
|
||||
double gijk,gijk_d,ex_delr,ex_delr_d,fc_i,fc_k,dfc_j,dfc,cos_theta,tmp,rlm3;
|
||||
double gijk,gijk_d,ex_delr,ex_delr_d,fc_k,cos_theta,tmp,rlm3;
|
||||
double dcosdri[3],dcosdrj[3],dcosdrk[3],dfc_i,dfc_k;
|
||||
double dbij1, dbij2, dbij3, dbij4, com6, com7, com3j, com3k, com3jk;
|
||||
double com6, com3j, com3k, com3jk;
|
||||
|
||||
int mint = int(parami->powermint);
|
||||
double pcrossi = parami->pcross;
|
||||
|
|
@ -2309,11 +2286,9 @@ void PairComb3::comb_zetaterm_d(double prefac_ij1, double prefac_ij2,
|
|||
double pcrossk = paramk->pcross;
|
||||
int icontrol = parami->pcn_flag;
|
||||
|
||||
fc_i = comb_fc(rij,parami);
|
||||
dfc_i = comb_fc_d(rij,parami);
|
||||
fc_k = comb_fc(rik,paramk);
|
||||
dfc_k = comb_fc_d(rik,paramk);
|
||||
dfc_j = comb_fc_d(rij,paramj);
|
||||
rlm3 = parami->beta;
|
||||
tmp = pow(rlm3*(rij-rik),mint);
|
||||
|
||||
|
|
@ -2390,15 +2365,13 @@ void PairComb3::tables()
|
|||
|
||||
{
|
||||
int i,j,k,m, nntypes, ncoul,nnbuf, ncoul_lim, inty, itype, jtype;
|
||||
int iparam_i, iparam_ij, iparam_ji, it, jt;
|
||||
int iparam_i, iparam_ij, iparam_ji;
|
||||
double r,dra,drin,drbuf,rc,z,zr,zrc,ea,eb,ea3,eb3,alf;
|
||||
double exp2er,exp2ersh,fafash,dfafash,F1,dF1,ddF1,E1,E2,E3,E4;
|
||||
double exp2ear,exp2ebr,exp2earsh,exp2ebrsh,fafbsh,dfafbsh;
|
||||
double afbshift, dafbshift, exp2ershift;
|
||||
|
||||
int n = nelements;
|
||||
int *type = atom->type;
|
||||
int nlocal = atom->nlocal;
|
||||
|
||||
dra = 0.001;
|
||||
drin = 0.100;
|
||||
|
|
@ -2744,8 +2717,8 @@ void PairComb3::direct(Param *parami, Param *paramj, int mr1,
|
|||
double iq, double jq, double fac11, double fac11e,
|
||||
double &pot_tmp, double &for_tmp, int i, int j)
|
||||
{
|
||||
double r,erfcc,fafbnl,potij,chrij,esucon;
|
||||
double r3,erfcd,dfafbnl,smf2,dvdrr,ddvdrr,alf,alfdpi;
|
||||
double r,erfcc,fafbnl,potij,esucon;
|
||||
double r3,erfcd,dfafbnl,smf2,dvdrr,alf,alfdpi;
|
||||
double afbn,afbj,sme1n,sme1j,sme1,sme2,dafbn, dafbj,smf1n,smf1j;
|
||||
double curli = parami->curl;
|
||||
double curlj = paramj->curl;
|
||||
|
|
@ -2753,10 +2726,6 @@ void PairComb3::direct(Param *parami, Param *paramj, int mr1,
|
|||
int intj = paramj->ielement;
|
||||
int inty = intype[inti][intj];
|
||||
|
||||
double curlcutij1 = parami->curlcut1;
|
||||
double curlcutij2 = parami->curlcut2;
|
||||
double curlcutji1 = paramj->curlcut1;
|
||||
double curlcutji2 = paramj->curlcut2;
|
||||
double curlij0 = parami->curl0;
|
||||
double curlji0 = paramj->curl0;
|
||||
double curlij1,curlji1,dcurlij,dcurlji;
|
||||
|
|
@ -2819,7 +2788,6 @@ void PairComb3::direct(Param *parami, Param *paramj, int mr1,
|
|||
dfafbnl= sr1*dfafb[mr1][inty] + sr2*dfafb[mr2][inty] + sr3*dfafb[mr3][inty];
|
||||
|
||||
dvdrr = (erfcc/r3+alfdpi*erfcd/rsq)*esucon-fac11;
|
||||
ddvdrr = (2.0*erfcc/r3 + 2.0*alfdpi*erfcd*(1.0/rsq+alf*alf))*esucon;
|
||||
smf1n = iq * curlj * (dafbn-dfafbnl)*esucon/r;
|
||||
smf1j = jq * curli * (dafbj-dfafbnl)*esucon/r;
|
||||
|
||||
|
|
@ -2839,8 +2807,8 @@ void PairComb3::direct(Param *parami, Param *paramj, int mr1,
|
|||
void PairComb3::field(Param *parami, Param *paramj, double rsq, double iq,
|
||||
double jq, double &eng_tmp,double &for_tmp)
|
||||
{
|
||||
double r,r3,r4,r5,r6,rc,rc2,rc3,rc4,rc5,rc6;
|
||||
double cmi1,cmi2,cmj1,cmj2,pcmi1,pcmi2,pcmj1,pcmj2;
|
||||
double r,r3,r4,r5,rc,rc2,rc3,rc4,rc5;
|
||||
double cmi1,cmi2,cmj1,cmj2,pcmi1,pcmi2;
|
||||
double rf3i,rcf3i,rf5i,rcf5i;
|
||||
double drf3i,drcf3i,drf5i,drcf5i;
|
||||
double rf3,rf5,drf4,drf6;
|
||||
|
|
@ -2850,21 +2818,17 @@ void PairComb3::field(Param *parami, Param *paramj, double rsq, double iq,
|
|||
r3 = r * r * r;
|
||||
r4 = r3 * r;
|
||||
r5 = r4 * r;
|
||||
r6 = r5 * r;
|
||||
rc = parami->lcut;
|
||||
rc2 = rc * rc;
|
||||
rc3 = rc*rc*rc;
|
||||
rc4 = rc3 * rc;
|
||||
rc5 = rc4 * rc;
|
||||
rc6 = rc5 * rc;
|
||||
cmi1 = parami->cmn1;
|
||||
cmi2 = parami->cmn2;
|
||||
cmj1 = paramj->cmn1;
|
||||
cmj2 = paramj->cmn2;
|
||||
pcmi1 = parami->pcmn1;
|
||||
pcmi2 = parami->pcmn2;
|
||||
pcmj1 = paramj->pcmn1;
|
||||
pcmj2 = paramj->pcmn2;
|
||||
|
||||
rf3i = r3/(pow(r3,2)+pow(pcmi1,3));
|
||||
rcf3i = rc3/(pow(rc3,2)+pow(pcmi1,3));
|
||||
|
|
@ -2897,8 +2861,7 @@ void PairComb3::field(Param *parami, Param *paramj, double rsq, double iq,
|
|||
double PairComb3::rad_init(double rsq2,Param *param,int i,
|
||||
double &radtot, double cnconj)
|
||||
{
|
||||
int n;
|
||||
double r, fc1k, radcut,radcut1,radcut2;
|
||||
double r, fc1k, radcut;
|
||||
|
||||
r = sqrt(rsq2);
|
||||
fc1k = comb_fc(r,param);
|
||||
|
|
@ -2912,7 +2875,7 @@ double PairComb3::rad_init(double rsq2,Param *param,int i,
|
|||
void PairComb3::rad_calc(double r, Param *parami, Param *paramj,
|
||||
double kconjug, double lconjug, int i, int j, double xcn, double ycn)
|
||||
{
|
||||
int ixmin, iymin, izmin, n;
|
||||
int ixmin, iymin, izmin;
|
||||
int radindx;
|
||||
double xrad, yrad, zcon, vrad, pradx, prady, pradz;
|
||||
|
||||
|
|
@ -3014,7 +2977,7 @@ void PairComb3::rad_force(Param *paramm, double rsq3,
|
|||
double *delrm, double dpradk)
|
||||
{
|
||||
int nm;
|
||||
double rkm, fc1m, fcp1m;
|
||||
double rkm, fcp1m;
|
||||
double comkm, ffmm2, fkm[3];
|
||||
|
||||
for (nm=0; nm<3; nm++) {
|
||||
|
|
@ -3024,7 +2987,6 @@ void PairComb3::rad_force(Param *paramm, double rsq3,
|
|||
|
||||
rkm = sqrt(rsq3);
|
||||
|
||||
fc1m = comb_fc(rkm, paramm);
|
||||
fcp1m = comb_fc_d(rkm, paramm);
|
||||
|
||||
comkm = dpradk * fcp1m * paramm->pcross;
|
||||
|
|
@ -3092,7 +3054,7 @@ double PairComb3::bbtor1(int torindx, Param *paramk, Param *paraml,
|
|||
void PairComb3::tor_calc(double r, Param *parami, Param *paramj,
|
||||
double kconjug, double lconjug, int i, int j, double xcn, double ycn)
|
||||
{
|
||||
int ixmin, iymin, izmin, n;
|
||||
int ixmin, iymin, izmin;
|
||||
double vtor, dtorx, dtory, dtorz;
|
||||
double xtor, ytor, zcon;
|
||||
int torindx;
|
||||
|
|
@ -3302,9 +3264,8 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
|
|||
int iparam_i,iparam_ji,iparam_ij;
|
||||
int *ilist,*jlist,*numneigh,**firstneigh;
|
||||
int mr1,mr2,mr3,inty,nj;
|
||||
double xtmp,ytmp,ztmp,rr,rsq,rsq1,rsq2,delrj[3],zeta_ij;
|
||||
double iq,jq,fqi,fqj,fqij,fqji,yaself,yaself_d,sr1,sr2,sr3;
|
||||
double rr_sw,ij_sw,ji_sw,fq_swi,fq_swj;
|
||||
double xtmp,ytmp,ztmp,rsq1,delrj[3];
|
||||
double iq,jq,fqi,fqj,fqij,fqji,sr1,sr2,sr3;
|
||||
double potal,fac11,fac11e;
|
||||
int sht_jnum,*sht_jlist;
|
||||
tagint itag, jtag;
|
||||
|
|
@ -3321,11 +3282,6 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
|
|||
numneigh = list->numneigh;
|
||||
firstneigh = list->firstneigh;
|
||||
|
||||
// Derivative debugging
|
||||
int nlocal = atom->nlocal;
|
||||
double fqself, fqdirect, fqfield, fqshort, fqdipole, fqtot;
|
||||
fqself = fqdirect = fqfield = fqshort = fqdipole = fqtot = 0.0;
|
||||
|
||||
qf = qf_fix;
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
i = ilist[ii];
|
||||
|
|
@ -3359,9 +3315,7 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
|
|||
iparam_i = elem2param[itype][itype][itype];
|
||||
|
||||
// charge force from self energy
|
||||
fqi =0.0;
|
||||
fqi = qfo_self(¶ms[iparam_i],iq);
|
||||
fq_swi = fqi;
|
||||
|
||||
jlist = firstneigh[i];
|
||||
jnum = numneigh[i];
|
||||
|
|
@ -3372,7 +3326,7 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
|
|||
// two-body interactions
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
j = jlist[jj];
|
||||
j = jlist[jj] & NEIGHMASK;
|
||||
|
||||
jtag = tag[j];
|
||||
if (itag >= jtag) continue;
|
||||
|
|
@ -3499,7 +3453,7 @@ void PairComb3::qfo_direct(Param *parami, Param *paramj, int mr1,
|
|||
double sr3, double fac11e, double &fqij, double &fqji,
|
||||
double iq, double jq, int i, int j)
|
||||
{
|
||||
double r, erfcc, erfcd, fafbnl, vm, vmfafb, esucon;
|
||||
double r, erfcc, fafbnl, vm, vmfafb, esucon;
|
||||
double afbn, afbj, sme1n, sme1j;
|
||||
double curli = parami->curl;
|
||||
double curlj = paramj->curl;
|
||||
|
|
@ -3507,10 +3461,6 @@ void PairComb3::qfo_direct(Param *parami, Param *paramj, int mr1,
|
|||
int intj = paramj->ielement;
|
||||
int inty = intype[inti][intj];
|
||||
|
||||
double curlcutij1 = parami->curlcut1;
|
||||
double curlcutij2 = parami->curlcut2;
|
||||
double curlcutji1 = paramj->curlcut1;
|
||||
double curlcutji2 = paramj->curlcut2;
|
||||
double curlij0 = parami->curl0;
|
||||
double curlji0 = paramj->curl0;
|
||||
double curlij1,curlji1;
|
||||
|
|
@ -3546,7 +3496,6 @@ void PairComb3::qfo_direct(Param *parami, Param *paramj, int mr1,
|
|||
// 1/r force (wrt q)
|
||||
|
||||
erfcc = sr1*erpaw[mr1][0] + sr2*erpaw[mr2][0] + sr3*erpaw[mr3][0];
|
||||
erfcd = sr1*erpaw[mr1][1] + sr2*erpaw[mr2][1] + sr3*erpaw[mr3][1];
|
||||
fafbnl= sr1*fafb[mr1][inty] + sr2*fafb[mr2][inty] + sr3*fafb[mr3][inty];
|
||||
afbn = sr1*afb[mr1][inti] + sr2*afb[mr2][inti] + sr3*afb[mr3][inti];
|
||||
afbj = sr1*afb[mr1][intj] + sr2*afb[mr2][intj] + sr3*afb[mr3][intj];
|
||||
|
|
@ -3563,39 +3512,32 @@ void PairComb3::qfo_direct(Param *parami, Param *paramj, int mr1,
|
|||
void PairComb3::qfo_field(Param *parami, Param *paramj, double rsq,
|
||||
double iq,double jq, double &fqij, double &fqji)
|
||||
{
|
||||
double r,r3,r4,r5,r6,rc,rc2,rc3,rc4,rc5,rc6;
|
||||
double cmi1,cmi2,cmj1,cmj2,pcmi1,pcmi2,pcmj1,pcmj2;
|
||||
double r,r3,r5,rc,rc2,rc3,rc4,rc5;
|
||||
double cmi1,cmi2,cmj1,cmj2,pcmi1,pcmi2;
|
||||
double rf3i,rcf3i,rf5i,rcf5i;
|
||||
double drf3i,drcf3i,drf5i,drcf5i,rf3,rf5;
|
||||
double drcf3i,drcf5i,rf3,rf5;
|
||||
|
||||
r = sqrt(rsq);
|
||||
r3 = r * rsq;
|
||||
r4 = r * r3;
|
||||
r5 = r3 * rsq;
|
||||
r6 = r * r5;
|
||||
rc = parami->lcut;
|
||||
rc2= rc*rc;
|
||||
rc3 = rc*rc*rc;
|
||||
rc4 = rc3 * rc;
|
||||
rc5 = rc4 * rc;
|
||||
rc6 = rc5 * rc;
|
||||
cmi1 = parami->cmn1;
|
||||
cmi2 = parami->cmn2;
|
||||
cmj1 = paramj->cmn1;
|
||||
cmj2 = paramj->cmn2;
|
||||
pcmi1 = parami->pcmn1;
|
||||
pcmi2 = parami->pcmn2;
|
||||
pcmj1 = paramj->pcmn1;
|
||||
pcmj2 = paramj->pcmn2;
|
||||
|
||||
rf3i = r3/(pow(r3,2)+pow(pcmi1,3));
|
||||
rcf3i = rc3/(pow(rc3,2)+pow(pcmi1,3));
|
||||
rf5i = r5/(pow(r5,2)+pow(pcmi2,5));
|
||||
rcf5i = rc5/(pow(rc5,2)+pow(pcmi2,5));
|
||||
|
||||
drf3i = 3/r*rf3i-6*rsq*rf3i*rf3i;
|
||||
drcf3i = 3/rc*rcf3i-6*rc2*rcf3i*rcf3i;
|
||||
drf5i = 5/r*rf5i-10*r4*rf5i*rf5i;
|
||||
drcf5i = 5/rc*rcf5i-10*rc4*rcf5i*rcf5i;
|
||||
|
||||
rf3 = rf3i-rcf3i-(r-rc)*drcf3i;
|
||||
|
|
@ -3640,14 +3582,11 @@ void PairComb3::qfo_short(Param *parami, Param *paramj, double rsq,
|
|||
double iq, double jq, double &fqij, double &fqji,
|
||||
int i, int j, int nj)
|
||||
{
|
||||
double r, tmp_fc, Asi, Asj, vrcs;
|
||||
double r, tmp_fc;
|
||||
double Di, Dj, dDi, dDj, Bsi, Bsj, dBsi, dBsj;
|
||||
double QUchi, QOchi, QUchj, QOchj;
|
||||
double bij, caj, cbj, caqpn, caqpj, cbqpn, cbqpj;
|
||||
double LamDiLamDj, AlfDiAlfDj;
|
||||
double addr = parami->addrepr;
|
||||
double romi = parami->addrep;
|
||||
double rrcs = parami->bigr + parami->bigd;
|
||||
double rlm1 = parami->lambda;
|
||||
double alfij1= parami->alpha1;
|
||||
double alfij2= parami->alpha2;
|
||||
|
|
@ -3661,9 +3600,6 @@ void PairComb3::qfo_short(Param *parami, Param *paramj, double rsq,
|
|||
tmp_fc = comb_fc(r,parami);
|
||||
bij = bbij[i][nj];
|
||||
|
||||
// additional repulsion
|
||||
if (romi != 0.0 && r < addr) vrcs = romi * pow((1.0-r/addr),2.0);
|
||||
|
||||
QUchi = (parami->QU - iq) * parami->bD;
|
||||
QUchj = (paramj->QU - jq) * paramj->bD;
|
||||
QOchi = (iq - parami->Qo) * parami->bB;
|
||||
|
|
|
|||
Loading…
Reference in New Issue