From c7900cee5564dbe1e5cd07cbf11d72c8e4cbcc2d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 28 Oct 2019 09:06:03 -0400 Subject: [PATCH] partial2 is never initialized changing code to be like ewald/dipole instead --- src/KSPACE/ewald_dipole_spin.cpp | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index 43fbd0a01b..20f344e5a1 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -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.)