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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-25 21:13:51 +00:00
parent e3cf018311
commit fbb475b9cd
149 changed files with 1402 additions and 1660 deletions
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52
src/pair_born.cpp
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@ -41,20 +41,20 @@ PairBorn::PairBorn(LAMMPS *lmp) : Pair(lmp) {}
PairBorn::~PairBorn()
{
if (allocated) {
memory->destroy_2d_int_array(setflag);
memory->destroy_2d_double_array(cutsq);
memory->destroy(setflag);
memory->destroy(cutsq);
memory->destroy_2d_double_array(cut);
memory->destroy_2d_double_array(a);
memory->destroy_2d_double_array(rho);
memory->destroy_2d_double_array(sigma);
memory->destroy_2d_double_array(c);
memory->destroy_2d_double_array(d);
memory->destroy_2d_double_array(rhoinv);
memory->destroy_2d_double_array(born1);
memory->destroy_2d_double_array(born2);
memory->destroy_2d_double_array(born3);
memory->destroy_2d_double_array(offset);
memory->destroy(cut);
memory->destroy(a);
memory->destroy(rho);
memory->destroy(sigma);
memory->destroy(c);
memory->destroy(d);
memory->destroy(rhoinv);
memory->destroy(born1);
memory->destroy(born2);
memory->destroy(born3);
memory->destroy(offset);
}
}
@ -153,24 +153,24 @@ void PairBorn::allocate()
allocated = 1;
int n = atom->ntypes;
setflag = memory->create_2d_int_array(n+1,n+1,"pair:setflag");
memory->create(setflag,n+1,n+1,"pair:setflag");
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++)
setflag[i][j] = 0;
cutsq = memory->create_2d_double_array(n+1,n+1,"pair:cutsq");
memory->create(cutsq,n+1,n+1,"pair:cutsq");
cut = memory->create_2d_double_array(n+1,n+1,"pair:cut");
a = memory->create_2d_double_array(n+1,n+1,"pair:a");
rho = memory->create_2d_double_array(n+1,n+1,"pair:rho");
sigma = memory->create_2d_double_array(n+1,n+1,"pair:sigma");
c = memory->create_2d_double_array(n+1,n+1,"pair:c");
d = memory->create_2d_double_array(n+1,n+1,"pair:d");
rhoinv = memory->create_2d_double_array(n+1,n+1,"pair:rhoinv");
born1 = memory->create_2d_double_array(n+1,n+1,"pair:born1");
born2 = memory->create_2d_double_array(n+1,n+1,"pair:born2");
born3 = memory->create_2d_double_array(n+1,n+1,"pair:born3");
offset = memory->create_2d_double_array(n+1,n+1,"pair:offset");
memory->create(cut,n+1,n+1,"pair:cut");
memory->create(a,n+1,n+1,"pair:a");
memory->create(rho,n+1,n+1,"pair:rho");
memory->create(sigma,n+1,n+1,"pair:sigma");
memory->create(c,n+1,n+1,"pair:c");
memory->create(d,n+1,n+1,"pair:d");
memory->create(rhoinv,n+1,n+1,"pair:rhoinv");
memory->create(born1,n+1,n+1,"pair:born1");
memory->create(born2,n+1,n+1,"pair:born2");
memory->create(born3,n+1,n+1,"pair:born3");
memory->create(offset,n+1,n+1,"pair:offset");
}
/* ----------------------------------------------------------------------