Merge pull request #11 from JosueBock/master

minor updates related to v_mean subroutine
MistraModel · Sep 22, 2020 · 4de9d60 · 4de9d60
2 parents 45cfdfa + 14bcb6d
commit 4de9d60
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Showing 2 changed files with 123 additions and 7 deletions.
diff --git a/src/kpp.f b/src/kpp.f
@@ -392,11 +392,9 @@ subroutine initc (box,n_bl)
 
 c Init calc of v_mean and henry
 c initialize all variables also for box run
-!      call v_mean_a  (t,nf)
 !     call henry_a (t,p,nf) ! jjb second argument (p) not used
       call henry_a (t,nf)   ! jjb removed
       call st_coeff_a
-!      call v_mean_t  (t,nf)
 !     call henry_t (t,p,nf) ! jjb second argument (p) not used
       call henry_t (t,nf)   ! jjb removed
       call st_coeff_t
@@ -495,7 +493,7 @@ subroutine liq_parm (xra,box,n_bl)
          enddo
       enddo
 
-
+! Compute the mean molecular speed (depends only on the temperature)
       call v_mean (t(:nmax_chem_aer))
 
 ! Call all subroutines needed for aerosols (bins 1 & 2) (aer mechanism)
@@ -879,6 +877,51 @@ end subroutine st_coeff_a
 
       subroutine v_mean_init
 
+! Description :
+! -----------
+!     Compute the mean molecular speed from Maxwell-Boltzmann distribution:
+!     v_mean=sqrt(8*R_gas*T/(M*pi))      (M in kg/mol)
+
+! Interface :
+! ---------
+!    SR v_mean_init is called during initialisation:
+!      - by SR initc (no restart case)
+!      - by SR str=main (restart case)
+
+! Input :
+! -----
+!    - chemical species molar masses have been imported from the user defined files ('gas_species.csv')
+
+! Output :
+! ------
+!    - v_mean_init computes the constant factor in vmean: vmean_init=sqrt(8*R_gas  /(M*pi))
+
+! Externals :
+! ---------
+!    none
+
+! Method :
+! ------
+!    Improve computing efficiency: split vmean calculation into a constant part, calculated here,
+!    and a variable term (sqrt(T)) computed only once in SR v_mean
+
+! Author :
+! ------
+!    Josue Bock
+
+
+! Modifications :
+! -------------
+!
+! 04-Jan-2017   Josue Bock   First version
+!
+
+! == End of header =============================================================
+
+! Declarations :
+! ------------
+! Modules used:
+
       USE constants, ONLY :
 ! Imported Parameters:
      &     gas_const,
@@ -903,12 +946,16 @@ subroutine v_mean_init
 
       implicit none
 
+! Local scalars:
       integer :: jtot
       integer :: jspec
       double precision :: const_fact
 
+! Local arrays:
       double precision :: sqrt_mass (j1 + j5 + j4)
 
+! == End of declarations =======================================================
+
       jtot = j1 + j5 + j4
 
       allocate ( vmean_init(jtot) )
@@ -938,6 +985,69 @@ end subroutine v_mean_init
 
       subroutine v_mean (temperature)
 
+! Description :
+! -----------
+!     Compute the mean molecular speed from Maxwell-Boltzmann distribution:
+!     v_mean=sqrt(8*R_gas*T/(M*pi))      (M in kg/mol)
+
+! Interface :
+! ---------
+!    SR v_mean is called:
+!      - during initialisation:
+!        - by SR initc (no restart case)
+!        - by SR str=main (restart case)
+!      - during the run
+!        - by SR liq_parm
+!        - by SR box_update (which is call during time integration, but actually calls v_mean only during initialisation)
+
+! Input :
+! -----
+!    - vmean_init has been computed by SR v_mean_init during initialisation
+
+! Output :
+! ------
+!    - v_mean computes the mean molecular speed, using constant factor in vmean: vmean_init=sqrt(8*R_gas  /(M*pi))
+
+! Externals :
+! ---------
+!    none
+
+! Method :
+! ------
+!    Improve computing efficiency: split vmean calculation into a constant part, calculated here,
+!    and a variable term (sqrt(T)) computed only once in SR v_mean
+
+! Author :
+! ------
+!    Roland von Glasow
+
+
+! Modifications :
+! -------------
+! 17-Jul-2015   Josue Bock   Commented unused /cb40/ (found in the code that vmean had been computed only between
+!                               lcl and lct, but this had been changed, now from 1 to nmaxf
+!
+! 05-Mar-2016   Josue Bock   Forcheck errors 307E, 312E: commented lines related to CHBr2I, I2O, I2O3, I2O4, I2O5 and INO
+!                               (undefined indexes)
+!
+! 17-Mar-2016   Josue Bock   Reindexed vmean array for computing efficiency: innermost is leftmost
+!                               vmean(nf,NSPEC) -> vmean(NSPEC,nf)
+!
+! 22-Mar-2016   Josue Bock   Missing species added: SO3, H2SO2 and corrected values for HNO4 (63->79 g/mol), XOR (109->125 g/mol)
+!
+! 04-Jan-2017   Josue Bock   Major change to the code structure: split v_mean_init and v_mean (no longer v_mean_a and v_mean_t)
+!                               This is ready in my sub-version jjb6v1.0*
+!
+! 11-Feb-2017   Josue Bock   Changed double-specific math function (dsqrt) into generic one (sqrt) in the whole file
+!                               Also changed the exponent of hard-written mass values (e -> d) for a few species, for consistency
+
+! == End of header =============================================================
+
+
+! Declarations :
+! ------------
+! Modules used:
+
       USE gas_common, ONLY :
 ! Imported Parameters:
      &     j1,
@@ -954,11 +1064,17 @@ subroutine v_mean (temperature)
 
       implicit none
 
+! Subroutine arguments
+! Array arguments with intent(in):
       double precision, intent(in) :: temperature (nmax_chem_aer)
+! Local scalars:
       integer :: jtot
       integer :: j,k
+! Local arrays:
       double precision :: sqrtt(nmax_chem_aer)
 
+! == End of declarations =======================================================
+
       jtot = j1 + j5 + j4
 
       sqrtt = sqrt(temperature)

diff --git a/src/str.f b/src/str.f
@@ -83,6 +83,7 @@
      &     nka,
      &     nkt,
      &     nphrxn,
+     &     nmax_chem_aer,
      &     mbs
 
       implicit double precision (a-h,o-z)
@@ -200,7 +201,7 @@
       if (chem) call profc (dt,mic)
 ! allocate arrays and initialise vmean
       if (chem) call v_mean_init
-      if (chem) call v_mean (t(:nf))
+      if (chem) call v_mean (t(:nmax_chem_aer))
 
 
 ! Continue the initialisation, both cases
@@ -4949,6 +4950,7 @@ subroutine box_update (box_switch,ij,nlevbox,nz_box,n_bl,
      &     n,
      &     nrlay,
      &     nkc,
+     &     nmax_chem_aer,
      &     mbs
 
       implicit double precision (a-h,o-z)
@@ -5013,8 +5015,7 @@ subroutine box_update (box_switch,ij,nlevbox,nz_box,n_bl,
 !            enddo
 !         enddo
          stop 'jjb: box version has to be updated'
-         call v_mean (t(:nf))
-         !call v_mean_a  (t,nf)  
+         call v_mean (t(:nmax_chem_aer))
 !        call henry_a (t,p,nf) ! jjb second argument (p) not used
          call henry_a (t,nf)   ! jjb removed
 !        call fast_k_mt_a(freep,cw,fa_lse,nf) ! jjb cw now passed as a CB
@@ -5030,7 +5031,6 @@ subroutine box_update (box_switch,ij,nlevbox,nz_box,n_bl,
          if (cm(3,n_bl).gt.0.) xph3 = 1.
          if (cm(4,n_bl).gt.0.) xph4 = 1.
          if (xph3.eq.1..or.xph4.eq.1.) then
-            !call v_mean_t  (t,nf) 
 !           call henry_t (t,p,nf) ! jjb second argument (p) not used
             call henry_t (t,nf)   ! jjb removed
 !           call fast_k_mt_t(freep,cw,fa_lse,nf) ! jjb cw now passed as a CB