diff --git a/src/potentials_sh.F90 b/src/potentials_sh.F90 index 47863fcb..e287f811 100644 --- a/src/potentials_sh.F90 +++ b/src/potentials_sh.F90 @@ -126,6 +126,7 @@ subroutine force_nai(x, y, z, fx, fy, fz, eclas) E2 = (VA + VX)/2.0d0 + dsqrt((VA - VX)**2.0d0 + 4.0d0*VXA**2.0d0)/2.0d0 ! nonadiabatic coupling vector in the reduced system d12 = -(VXA*(dVA - dVX) + (-VA + VX)*dVXA)/(VA**2.0d0 - 2.0d0*VA*VX + VX**2.0d0 + 4.0d0*VXA**2.0d0) + d12 = d12/ANG ! derivatives of energies dE1 = (dVA + dVX)/2.0d0 - (2.0d0*(VA - VX)*(dVA - dVX) + 8.0d0*VXA*dVXA)/(4.0d0*dsqrt((VA - VX)**2.0d0 + 4.0d0*VXA**2.0d0)) dE2 = (dVA + dVX)/2.0d0 + (2.0d0*(VA - VX)*(dVA - dVX) + 8.0d0*VXA*dVXA)/(4.0d0*dsqrt((VA - VX)**2.0d0 + 4.0d0*VXA**2.0d0))