--- trunk/OOPSE/libmdtools/calc_dipole_dipole.F90 2003/04/07 20:06:31 469 +++ trunk/OOPSE/libmdtools/calc_dipole_dipole.F90 2003/04/08 22:38:43 482 @@ -149,13 +149,13 @@ contains #ifdef IS_MPI - f_Row(1,atom1) = f_Row(1,atom1) - dudx - f_Row(2,atom1) = f_Row(2,atom1) - dudy - f_Row(3,atom1) = f_Row(3,atom1) - dudz + f_Row(1,atom1) = f_Row(1,atom1) + dudx + f_Row(2,atom1) = f_Row(2,atom1) + dudy + f_Row(3,atom1) = f_Row(3,atom1) + dudz - f_Col(1,atom2) = f_Col(1,atom2) + dudx - f_Col(2,atom2) = f_Col(2,atom2) + dudy - f_Col(3,atom2) = f_Col(3,atom2) + dudz + f_Col(1,atom2) = f_Col(1,atom2) - dudx + f_Col(2,atom2) = f_Col(2,atom2) - dudy + f_Col(3,atom2) = f_Col(3,atom2) - dudz t_Row(1,atom1) = t_Row(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y t_Row(2,atom1) = t_Row(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z @@ -165,13 +165,13 @@ contains t_Col(2,atom2) = t_Col(2,atom2) - ul2(3)*dudu2x + ul2(1)*dudu2z t_Col(3,atom2) = t_Col(3,atom2) - ul2(1)*dudu2y + ul2(2)*dudu2x #else - f(1,atom1) = f(1,atom1) - dudx - f(2,atom1) = f(2,atom1) - dudy - f(3,atom1) = f(3,atom1) - dudz + f(1,atom1) = f(1,atom1) + dudx + f(2,atom1) = f(2,atom1) + dudy + f(3,atom1) = f(3,atom1) + dudz - f(1,atom2) = f(1,atom2) + dudx - f(2,atom2) = f(2,atom2) + dudy - f(3,atom2) = f(3,atom2) + dudz + f(1,atom2) = f(1,atom2) - dudx + f(2,atom2) = f(2,atom2) - dudy + f(3,atom2) = f(3,atom2) - dudz t(1,atom1) = t(1,atom1) - ul1(2)*dudu1z + ul1(3)*dudu1y t(2,atom1) = t(2,atom1) - ul1(3)*dudu1x + ul1(1)*dudu1z