104
123
E0 = Ena + Ekin + Enl + Eso - Eions
110
130
! DUext (external electric field) -- should it be in or out?
111
131
Etot = Ena + Ekin + Enl + Eso - Eions + &
118
141
end subroutine update_Etot
120
143
!> @param kBT the temperature in energy
121
144
subroutine update_FreeE( kBT )
122
146
real(dp), intent(in) :: kBT
124
148
FreeE = Etot - kBT * Entropy
126
154
end subroutine update_FreeE
128
156
!> @param kBT the temperature in energy