Loading src/KSPACE/ewald_dipole.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -458,7 +458,7 @@ void EwaldDipole::compute(int eflag, int vflag) // compute field for torque calculation partial2 = exprl*sfacrl_all[k] - expim*sfacim_all[k]; partial2 = 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]; Loading Loading @@ -493,9 +493,9 @@ void EwaldDipole::compute(int eflag, int vflag) f[i][0] += muscale * ek[i][0]; f[i][1] += muscale * ek[i][1]; if (slabflag != 2) f[i][2] += muscale * ek[i][2]; t[i][0] += -mu[i][1]*tk[i][2] + mu[i][2]*tk[i][1]; t[i][1] += -mu[i][2]*tk[i][0] + mu[i][0]*tk[i][2]; if (slabflag != 2) t[i][2] += -mu[i][0]*tk[i][1] + mu[i][1]*tk[i][0]; t[i][0] -= muscale * (mu[i][1]*tk[i][2] - mu[i][2]*tk[i][1]); t[i][1] -= muscale * (mu[i][2]*tk[i][0] - mu[i][0]*tk[i][2]); if (slabflag != 2) t[i][2] -= muscale * (mu[i][0]*tk[i][1] - mu[i][1]*tk[i][0]); } // sum global energy across Kspace vevs and add in volume-dependent term Loading src/KSPACE/ewald_dipole_spin.cpp +1 −4 Original line number Diff line number Diff line Loading @@ -434,7 +434,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) // compute field for torque calculation partial2 = exprl*sfacrl_all[k] - expim*sfacim_all[k]; partial2 = 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]; Loading Loading @@ -479,9 +479,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) if (slabflag != 2) fm_long[i][2] += spscale2 * tk[i][3]; } //printf("test f_l: %g %g %g \n",f[0][0],f[0][1],f[0][2]); //printf("test fm_l: %g %g %g \n",fm_long[0][0],fm_long[0][1],fm_long[0][2]); // sum global energy across Kspace vevs and add in volume-dependent term // taking the re-part of struct_fact_i x struct_fact_j // substracting self energy and scaling Loading Loading
src/KSPACE/ewald_dipole.cpp +4 −4 Original line number Diff line number Diff line Loading @@ -458,7 +458,7 @@ void EwaldDipole::compute(int eflag, int vflag) // compute field for torque calculation partial2 = exprl*sfacrl_all[k] - expim*sfacim_all[k]; partial2 = 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]; Loading Loading @@ -493,9 +493,9 @@ void EwaldDipole::compute(int eflag, int vflag) f[i][0] += muscale * ek[i][0]; f[i][1] += muscale * ek[i][1]; if (slabflag != 2) f[i][2] += muscale * ek[i][2]; t[i][0] += -mu[i][1]*tk[i][2] + mu[i][2]*tk[i][1]; t[i][1] += -mu[i][2]*tk[i][0] + mu[i][0]*tk[i][2]; if (slabflag != 2) t[i][2] += -mu[i][0]*tk[i][1] + mu[i][1]*tk[i][0]; t[i][0] -= muscale * (mu[i][1]*tk[i][2] - mu[i][2]*tk[i][1]); t[i][1] -= muscale * (mu[i][2]*tk[i][0] - mu[i][0]*tk[i][2]); if (slabflag != 2) t[i][2] -= muscale * (mu[i][0]*tk[i][1] - mu[i][1]*tk[i][0]); } // sum global energy across Kspace vevs and add in volume-dependent term Loading
src/KSPACE/ewald_dipole_spin.cpp +1 −4 Original line number Diff line number Diff line Loading @@ -434,7 +434,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) // compute field for torque calculation partial2 = exprl*sfacrl_all[k] - expim*sfacim_all[k]; partial2 = 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]; Loading Loading @@ -479,9 +479,6 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) if (slabflag != 2) fm_long[i][2] += spscale2 * tk[i][3]; } //printf("test f_l: %g %g %g \n",f[0][0],f[0][1],f[0][2]); //printf("test fm_l: %g %g %g \n",fm_long[0][0],fm_long[0][1],fm_long[0][2]); // sum global energy across Kspace vevs and add in volume-dependent term // taking the re-part of struct_fact_i x struct_fact_j // substracting self energy and scaling Loading
