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partial2 is never initialized changing code to be like ewald/dipole instead

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This commit is contained in:
Axel Kohlmeyer
2019-10-28 09:06:03 -04:00
parent b3dbf7925a
commit c7900cee55
1 changed files with 6 additions and 6 deletions
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12
src/KSPACE/ewald_dipole_spin.cpp
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@ -384,7 +384,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
int kx,ky,kz;
double cypz,sypz,exprl,expim;
double partial,partial2,partial_peratom;
double partial,partial_peratom;
double vcik[6];
double mudotk;
@ -427,19 +427,19 @@ void EwaldDipoleSpin::compute(int eflag, int vflag)
// compute field for torque calculation
partial_peratom = exprl*sfacrl_all[k] + expim*sfacim_all[k];
tk[i][0] += partial2*eg[k][0];
tk[i][1] += partial2*eg[k][1];
tk[i][2] += partial2*eg[k][2];
tk[i][0] += partial_peratom*eg[k][0];
tk[i][1] += partial_peratom*eg[k][1];
tk[i][2] += partial_peratom*eg[k][2];
// total and per-atom virial correction
vc[k][0] += vcik[0] = -(partial_peratom * spx * eg[k][0]);
vc[k][1] += vcik[1] = -(partial_peratom * spy * eg[k][1]);
vc[k][2] += vcik[2] = -(partial_peratom * spz * eg[k][2]);
vc[k][3] += vcik[3] = -(partial_peratom * spx * eg[k][1]);
vc[k][4] += vcik[4] = -(partial_peratom * spx * eg[k][2]);
vc[k][5] += vcik[5] = -(partial_peratom * spy * eg[k][2]);
// taking re-part of struct_fact x exp(i*k*ri)
// (for per-atom energy and virial calc.)