source: palm/trunk/UTIL/chemistry/gasphase_preproc/mechanisms/UserRateLaws.f90 @ 4220

!~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
!  User-defined Rate Law functions
!  Note: the default argument type for rate laws, as read from the equations file, is single precision
!        but all the internal calculations are performed in double precision
!~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
!
! RFo: IMPORTANT: Comments must ALWAYS stand BEFORE the code to be processed
!
!      This is just the working copy of UserRateLaws.f90 which is actually used. 
!      It is copied from GASPASE_PREPROC/mechanisms/UserRateLaws.f90 to kpp/util/UserRateLaws.f90
!      each time when run_kpp4palm.ksh is run. 


!~~~>  Arrhenius
   KPP_REAL FUNCTION ARR( A0,B0,C0 )
      REAL A0,B0,C0      
      ARR =  DBLE(A0) * EXP(-DBLE(B0)/TEMP) * (TEMP/300.0_dp)**DBLE(C0)
   END FUNCTION ARR        


!~~~> Simplified Arrhenius, with two arguments, fixed TEMP=20 deg C
!~~~> Note: The argument B0 has a changed sign when compared to ARR
!
!~~~> Simplified Arrhenius, with two arguments
! RFo: same as above, but with TEMP in parameter list and _dp
!  KPP_REAL (kind=dp) FUNCTION ARR2( A0, B0 )
!     REAL (kind=dp) A0,B0
!     ARR2 =  A0 * EXP( B0 / 20.0_dp )
!  END FUNCTION ARR2
REAL(kind=dp) FUNCTION ARR2( a0, b0, temp )
    REAL(kind=dp) :: temp
    REAL(kind=dp) :: a0,b0
    ARR2 = a0 * EXP( -b0 / temp )
END FUNCTION ARR2


   KPP_REAL FUNCTION EP2(A0,C0,A2,C2,A3,C3)
      REAL A0,C0,A2,C2,A3,C3
      REAL(kind=dp) K0,K2,K3            
      K0 = DBLE(A0) * EXP(-DBLE(C0)/TEMP)
      K2 = DBLE(A2) * EXP(-DBLE(C2)/TEMP)
      K3 = DBLE(A3) * EXP(-DBLE(C3)/TEMP)
      K3 = K3*CFACTOR*1.0E6_dp
      EP2 = K0 + K3/(1.0_dp+K3/K2 )
   END FUNCTION EP2

   KPP_REAL FUNCTION EP3(A1,C1,A2,C2) 
      REAL A1, C1, A2, C2
      REAL(kind=dp) K1, K2      
      K1 = DBLE(A1) * EXP(-DBLE(C1)/TEMP)
      K2 = DBLE(A2) * EXP(-DBLE(C2)/TEMP)
      EP3 = K1 + K2*(1.0E6_dp*CFACTOR)
   END FUNCTION EP3 

   KPP_REAL FUNCTION FALL ( A0,B0,C0,A1,B1,C1,CF)
      REAL A0,B0,C0,A1,B1,C1,CF
      REAL(kind=dp) K0, K1     
      K0 = DBLE(A0) * EXP(-DBLE(B0)/TEMP)* (TEMP/300.0_dp)**DBLE(C0)
      K1 = DBLE(A1) * EXP(-DBLE(B1)/TEMP)* (TEMP/300.0_dp)**DBLE(C1)
      K0 = K0*CFACTOR*1.0E6_dp
      K1 = K0/K1
      FALL = (K0/(1.0_dp+K1))*   &
           DBLE(CF)**(1.0_dp/(1.0_dp+(LOG10(K1))**2))
   END FUNCTION FALL

  !---------------------------------------------------------------------------

  ELEMENTAL REAL(kind=dp) FUNCTION k_3rd(temp,cair,k0_300K,n,kinf_300K,m,fc)

    INTRINSIC LOG10

    REAL(kind=dp), INTENT(IN) :: temp      ! temperature [K]
    REAL(kind=dp), INTENT(IN) :: cair      ! air concentration [molecules/cm3]
    REAL, INTENT(IN) :: k0_300K   ! low pressure limit at 300 K
    REAL, INTENT(IN) :: n         ! exponent for low pressure limit
    REAL, INTENT(IN) :: kinf_300K ! high pressure limit at 300 K
    REAL, INTENT(IN) :: m         ! exponent for high pressure limit
    REAL, INTENT(IN) :: fc        ! broadening factor (usually fc=0.6)
    REAL(kind=dp) :: zt_help, k0_T, kinf_T, k_ratio

    zt_help = 300._dp/temp
    k0_T    = k0_300K   * zt_help**(n) * cair ! k_0   at current T
    kinf_T  = kinf_300K * zt_help**(m)        ! k_inf at current T
    k_ratio = k0_T/kinf_T
    k_3rd   = k0_T/(1._dp+k_ratio)*fc**(1._dp/(1._dp+LOG10(k_ratio)**2))

  END FUNCTION k_3rd

  !---------------------------------------------------------------------------

  ELEMENTAL REAL(kind=dp) FUNCTION k_arr (k_298,tdep,temp)
    ! Arrhenius function

    REAL,     INTENT(IN) :: k_298 ! k at T = 298.15K
    REAL,     INTENT(IN) :: tdep  ! temperature dependence
    REAL(kind=dp), INTENT(IN) :: temp  ! temperature

    INTRINSIC EXP

    k_arr = k_298 * EXP(tdep*(1._dp/temp-3.3540E-3_dp)) ! 1/298.15=3.3540e-3

  END FUNCTION k_arr

!~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
!  End of User-defined Rate Law functions
!~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~