--- forces-edip.1.4.f Fri Apr 19 10:43:03 2002 +++ forces-edip.1.5.f Fri Apr 19 10:43:16 2002 @@ -2,7 +2,7 @@ C forces-edip.f C ------------- -C Version 1.4f +C Version 1.5f C Force and Energy Calculation with the C Environment-Dependent Interatomic Potential @@ -421,17 +421,16 @@ do nj=1, n2 - temp0 = s2_t1(nj) - pZ + temp0 = (s2_t1(nj) - pZ) * s2_t0(nj) C two-body energy V2(rij,Z) - V2 = V2 + temp0*s2_t0(nj) + V2 = V2 + temp0 C two-body forces - dV2j = - (s2_t0(nj)) * ((s2_t1(nj))*(s2_t2(nj)) - & + temp0 * (s2_t3(nj))) + dV2j = - s2_t0(nj)*s2_t1(nj)*s2_t2(nj) - temp0*s2_t3(nj) C dV2/dr dV2ijx = dV2j * s2_dx(nj) dV2ijy = dV2j * s2_dy(nj)