!> @file chemistry_model_mod.f90 !------------------------------------------------------------------------------! ! This file is part of the PALM model system. ! ! PALM is free software: you can redistribute it and/or modify it under the ! terms of the GNU General Public License as published by the Free Software ! Foundation, either version 3 of the License, or (at your option) any later ! version. ! ! PALM is distributed in the hope that it will be useful, but WITHOUT ANY ! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR ! A PARTICULAR PURPOSE. See the GNU General Public License for more details. ! ! You should have received a copy of the GNU General Public License along with ! PALM. If not, see . ! ! Copyright 1997-2018 Leibniz Universitaet Hannover ! Copyright 2017-2018 Karlsruhe Institute of Technology ! Copyright 2017-2018 Freie Universitaet Berlin !------------------------------------------------------------------------------! ! ! Current revisions: ! ----------------- ! ! ! Former revisions: ! ----------------- ! $Id: chemistry_model_mod.f90 2815 2018-02-19 11:29:57Z raasch $ ! Bugfix in restart mechanism, ! rename chem_tendency to chem_prognostic_equations, ! implement vector-optimized version of chem_prognostic_equations, ! some clean up (incl. todo list) ! ! 2773 2018-01-30 14:12:54Z suehring ! Declare variables required for nesting as public ! ! 2772 2018-01-29 13:10:35Z suehring ! Bugfix in string handling ! ! 2768 2018-01-24 15:38:29Z kanani ! Shorten lines to maximum length of 132 characters ! ! 2766 2018-01-22 17:17:47Z kanani ! Removed preprocessor directive __chem ! ! 2756 2018-01-16 18:11:14Z suehring ! Fill values in 3D output introduced. ! ! 2718 2018-01-02 08:49:38Z maronga ! Initial revision ! ! ! ! ! Authors: ! -------- ! @author Renate Forkel ! @author Farah Kanani-Suehring ! @author Klaus Ketelsen ! @author Basit Khan ! ! !------------------------------------------------------------------------------! ! Description: ! ------------ !> Chemistry model for PALM-4U !> @todo Update/clean-up todo list! (FK) !> @todo Set proper fill values (/= 0) for chem output arrays! (FK) !> @todo Add routine chem_check_parameters, add checks for inconsistent or !> unallowed parameter settings. !> CALL of chem_check_parameters from check_parameters. (FK) !> @todo Make routine chem_header available, CALL from header.f90 !> (see e.g. how it is done in routine lsm_header in !> land_surface_model_mod.f90). chem_header should include all setup !> info about chemistry parameter settings. (FK) !> @todo Implement turbulent inflow of chem spcs in inflow_turbulence. !> @todo Separate boundary conditions for each chem spcs to be implemented !> @todo Currently only total concentration are calculated. Resolved, parameterized !> and chemistry fluxes although partially and some completely coded but !> are not operational/activated in this version. bK. !> @todo slight differences in passive scalar and chem spcs when chem reactions !> turned off. Need to be fixed. bK !> @todo test nesting for chem spcs, was implemented by suehring (kanani) !> @todo subroutine set_const_initial_values to be taken out from chemistry_model_mod !bK. !> @todo chemistry error messages !> @todo Format this module according to PALM coding standard (see e.g. module !> template under http://palm.muk.uni-hannover.de/mosaik/downloads/8 or !> D3_coding_standard.pdf under https://palm.muk.uni-hannover.de/trac/downloads/16) ! !------------------------------------------------------------------------------! MODULE chemistry_model_mod USE kinds, ONLY: wp, iwp USE indices, ONLY: nz, nzb,nzt,nysg,nyng,nxlg,nxrg,nys,nyn USE pegrid, ONLY: myid, threads_per_task USE control_parameters, ONLY: dt_3d, ws_scheme_sca, initializing_actions, message_string, & omega, tsc, intermediate_timestep_count, & intermediate_timestep_count_max, & timestep_scheme, use_prescribed_profile_data USE arrays_3d, ONLY: hyp, pt, rdf_sc, tend, zu USE chem_gasphase_mod, ONLY: nspec, spc_names, nkppctrl, nmaxfixsteps, & t_steps, fill_temp, chem_gasphase_integrate, & nvar, atol, rtol, nphot, phot_names USE cpulog, ONLY: cpu_log, log_point USE chem_modules IMPLICIT NONE PRIVATE SAVE !- Define chemical variables TYPE species_def CHARACTER(LEN=8) :: name CHARACTER(LEN=16) :: unit REAL(kind=wp),POINTER,DIMENSION(:,:,:) :: conc REAL(kind=wp),POINTER,DIMENSION(:,:,:) :: conc_av REAL(kind=wp),POINTER,DIMENSION(:,:,:) :: conc_p REAL(kind=wp),POINTER,DIMENSION(:,:,:) :: tconc_m REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:) :: cssws_av REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:) :: flux_s_cs REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:) :: diss_s_cs REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:,:) :: flux_l_cs REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:,:) :: diss_l_cs REAL(kind=wp),ALLOCATABLE,DIMENSION(:) :: conc_pr_init END TYPE species_def TYPE photols_def CHARACTER(LEN=8) :: name CHARACTER(LEN=16) :: unit REAL(kind=wp),POINTER,DIMENSION(:,:,:) :: freq END TYPE photols_def PUBLIC species_def PUBLIC photols_def TYPE(species_def),ALLOCATABLE,DIMENSION(:),TARGET, PUBLIC :: chem_species TYPE(photols_def),ALLOCATABLE,DIMENSION(:),TARGET, PUBLIC :: phot_frequen REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:,:,:),TARGET :: spec_conc_1 REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:,:,:),TARGET :: spec_conc_2 REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:,:,:),TARGET :: spec_conc_3 REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:,:,:),TARGET :: spec_conc_av REAL(kind=wp),ALLOCATABLE,DIMENSION(:,:,:,:),TARGET :: freq_1 INTEGER,DIMENSION(nkppctrl) :: icntrl ! Fine tuning kpp REAL(kind=wp),DIMENSION(nkppctrl) :: rcntrl ! Fine tuning kpp CHARACTER(10), PUBLIC :: photolysis_scheme ! 'constant', ! 'simple' (Simple parameterisation from MCM, Saunders et al., 2003, Atmos. Chem. Phys., 3, 161-180 ! 'fastj' (Wild et al., 2000, J. Atmos. Chem., 37, 245-282) STILL NOT IMPLEMENTED PUBLIC nspec PUBLIC nvar PUBLIC spc_names PUBLIC spec_conc_2 !- Interface section INTERFACE chem_boundary_conds MODULE PROCEDURE chem_boundary_conds END INTERFACE chem_boundary_conds INTERFACE chem_init MODULE PROCEDURE chem_init END INTERFACE chem_init INTERFACE chem_init_profiles MODULE PROCEDURE chem_init_profiles END INTERFACE chem_init_profiles INTERFACE chem_parin MODULE PROCEDURE chem_parin END INTERFACE chem_parin INTERFACE chem_integrate MODULE PROCEDURE chem_integrate_ij END INTERFACE chem_integrate INTERFACE chem_swap_timelevel MODULE PROCEDURE chem_swap_timelevel END INTERFACE chem_swap_timelevel INTERFACE chem_define_netcdf_grid MODULE PROCEDURE chem_define_netcdf_grid END INTERFACE chem_define_netcdf_grid INTERFACE chem_data_output_3d MODULE PROCEDURE chem_data_output_3d END INTERFACE chem_data_output_3d INTERFACE chem_check_data_output MODULE PROCEDURE chem_check_data_output END INTERFACE chem_check_data_output INTERFACE chem_check_data_output_pr MODULE PROCEDURE chem_check_data_output_pr END INTERFACE chem_check_data_output_pr INTERFACE chem_3d_data_averaging MODULE PROCEDURE chem_3d_data_averaging END INTERFACE chem_3d_data_averaging INTERFACE chem_last_actions MODULE PROCEDURE chem_last_actions END INTERFACE chem_last_actions INTERFACE chem_read_restart_data MODULE PROCEDURE chem_read_restart_data END INTERFACE chem_read_restart_data INTERFACE chem_prognostic_equations MODULE PROCEDURE chem_prognostic_equations MODULE PROCEDURE chem_prognostic_equations_ij END INTERFACE chem_prognostic_equations INTERFACE chem_header MODULE PROCEDURE chem_header END INTERFACE chem_header INTERFACE chem_emissions MODULE PROCEDURE chem_emissions END INTERFACE chem_emissions ! INTERFACE chem_write_var_list ! MODULE PROCEDURE chem_write_var_list ! END INTERFACE chem_write_var_list ! ! INTERFACE chem_read_var_list ! MODULE PROCEDURE chem_read_var_list ! END INTERFACE chem_read_var_list ! ! INTERFACE chem_skip_var_list ! MODULE PROCEDURE chem_skip_var_list ! END INTERFACE chem_skip_var_list PUBLIC chem_3d_data_averaging, chem_boundary_conds, chem_check_data_output, & chem_check_data_output_pr, chem_data_output_3d, & chem_define_netcdf_grid, chem_emissions, chem_header, chem_init, & chem_init_profiles, chem_integrate, chem_last_actions, & chem_parin, chem_prognostic_equations, & chem_read_restart_data, chem_swap_timelevel CONTAINS !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine to initialize and set all boundary conditions for chemical species !------------------------------------------------------------------------------! SUBROUTINE chem_boundary_conds( mode ) USE control_parameters, & ONLY: air_chemistry, outflow_l, outflow_n, outflow_r, outflow_s USE indices, & ONLY: nxl, nxr, nxlg, nxrg, nyng, nysg, nzt ! USE prognostic_equations_mod, & USE arrays_3d, & ONLY: dzu USE surface_mod, & ONLY: bc_h CHARACTER (len=*), INTENT(IN) :: mode INTEGER(iwp) :: i !< grid index x direction. INTEGER(iwp) :: j !< grid index y direction. INTEGER(iwp) :: k !< grid index z direction. INTEGER(iwp) :: kb !< variable to set respective boundary value, depends on facing. INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls. INTEGER(iwp) :: m !< running index surface elements. INTEGER(iwp) :: lsp !< running index for chem spcs. INTEGER(iwp) :: lph !< running index for photolysis frequencies SELECT CASE ( TRIM( mode ) ) CASE ( 'init' ) DO lsp = 1, nspec IF ( surface_csflux(lsp) == 9999999.9_wp ) THEN constant_csflux(lsp) = .FALSE. ENDIF ENDDO IF ( bc_cs_b == 'dirichlet' ) THEN ibc_cs_b = 0 ELSEIF ( bc_cs_b == 'neumann' ) THEN ibc_cs_b = 1 ELSE ! message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"' ! bK commented CALL message( 'chem_boundary_conds', 'CM0010', 1, 2, 0, 6, 0 ) !< chemistry_model_mod should have special error numbers --> "CHEM###", ENDIF ! !-- Set Integer flags and check for possible erroneous settings for top !-- boundary condition. bK added *_cs_* here. IF ( bc_cs_t == 'dirichlet' ) THEN ibc_cs_t = 0 ELSEIF ( bc_cs_t == 'neumann' ) THEN ibc_cs_t = 1 ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN ibc_cs_t = 2 ELSEIF ( bc_cs_t == 'nested' ) THEN ibc_cs_t = 3 ELSE ! message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"' CALL message( 'check_parameters', 'CM0011', 1, 2, 0, 6, 0 ) ENDIF CASE ( 'set_bc_bottomtop' ) !-- Bottom boundary condtions for chemical species DO lsp = 1, nspec IF ( ibc_cs_b == 0 ) THEN DO l = 0, 1 !-- Set index kb: For upward-facing surfaces (l=0), kb=-1, i.e. !-- the chem_species(nsp)%conc_p value at the topography top (k-1) !-- is set; for downward-facing surfaces (l=1), kb=1, i.e. the !-- value at the topography bottom (k+1) is set. kb = MERGE( -1, 1, l == 0 ) !$OMP PARALLEL DO PRIVATE( i, j, k ) DO m = 1, bc_h(l)%ns i = bc_h(l)%i(m) j = bc_h(l)%j(m) k = bc_h(l)%k(m) chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc(k+kb,j,i) ENDDO ENDDO ELSEIF ( ibc_cs_b == 1 ) THEN ! in boundary_conds there is som extra loop over m here for passive tracer DO l = 0, 1 kb = MERGE( -1, 1, l == 0 ) !$OMP PARALLEL DO PRIVATE( i, j, k ) DO m = 1, bc_h(l)%ns i = bc_h(l)%i(m) j = bc_h(l)%j(m) k = bc_h(l)%k(m) chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc_p(k,j,i) !< @todo: chem_species(nsp)%conc_p(k+kb,j,i) = chem_species(nsp)%conc(k+kb,j,i), & !< pls loop over nsp=1, NSPEC. !< @todo: We should also think about the possibility to have & !< individual boundary conditions for each species? This means, bc_cs_b, & !< bc_cs_t, ibc_cs_b, ibc_cs_t would need to be added to TYPE chem_species(nsp)%, & !< and the loop over nsp would have to be put outside of this IF-clause. !< i think its better we keep the same bonundary cond i.e. dirichlet or neumann !< for all chem spcs. ... !bK ENDDO ENDDO ENDIF ENDDO ! end lsp loop !-- Top boundary conditions for chemical species - Should this not be done for all species? IF ( ibc_cs_t == 0 ) THEN DO lsp = 1, nspec chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:) ENDDO ELSEIF ( ibc_cs_t == 1 ) THEN DO lsp = 1, nspec chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) ENDDO ELSEIF ( ibc_cs_t == 2 ) THEN DO lsp = 1, nspec chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1) ENDDO !@todo: bc_cs_t_val needs to be calculated, !see bc_pt_t_val = ( pt_init(nzt+1) - pt_init(nzt) ) / dzu(nzt+1) !(in time_integration). pt_init would be the counterpart to !chem_species(i)%conc_pr_init (see kchem_driver_FKa1408.f90 of my !"Hints: prescribing initial concentration. ENDIF ! CASE ( 'set_bc_lateral' ) ! bK commented it !-- Lateral boundary conditions for chem species at inflow boundary !-- are automatically set when chem_species concentration is !-- initialized. The initially set value at the inflow boundary is not !-- touched during time integration, hence, this boundary value remains !-- at a constant value, which is the concentration that flows into the !-- domain. !-- Lateral boundary conditions for chem species at outflow boundary IF ( outflow_s ) THEN DO lsp = 1, nspec chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:) ENDDO ELSEIF ( outflow_n ) THEN DO lsp = 1, nspec chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:) ENDDO ELSEIF ( outflow_l ) THEN DO lsp = 1, nspec chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl) ENDDO ELSEIF ( outflow_r ) THEN DO lsp = 1, nspec chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr) ENDDO ENDIF END SELECT END SUBROUTINE chem_boundary_conds ! !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine defining initial vertical profiles of chemical species (given by !> namelist parameters chem_profiles and chem_heights) --> which should work !> analogue to parameters u_profile, v_profile and uv_heights) !------------------------------------------------------------------------------! SUBROUTINE chem_init_profiles !< SUBROUTINE is called from chem_init in case of !< TRIM( initializing_actions ) /= 'read_restart_data' !< We still need to see what has to be done in case of restart run USE chem_modules IMPLICIT NONE !-- Local variables INTEGER :: lsp !< running index for number of species in derived data type species_def INTEGER :: lsp_pr !< running index for number of species in cs_names, cs_profiles etc INTEGER :: lpr_lev !< running index for profile level for each chem spcs. INTEGER :: npr_lev !< the next available profile lev !----------------- !-- To prescribe/initialize a vertically constant 'cs_profile', another parameter !-- "cs_surface" is introduced. If "cs_profile" and "cs_heights" are prescribed, !-- their values will override the constant profile given by "cs_surface". ! IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN lsp_pr = 1 DO WHILE ( TRIM( cs_name( lsp_pr ) ) /= 'novalue' ) !'novalue' is the default DO lsp = 1, nspec ! !-- Create initial profile (conc_pr_init) for each chemical species IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_pr) ) ) THEN ! ! IF ( cs_profile(1,1) == 9999999.9_wp ) THEN !-- Set a vertically constant profile based on the surface conc (cs_surface(lsp_pr)) of each species DO lpr_lev = 0, nzt+1 chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_pr) ENDDO ! ELSE ! IF ( cs_heights(lsp,1) /= 0.0_wp ) THEN ! message_string = 'cs_heights(1,1) must be 0.0' ! CALL message( 'chem_check_parameters', 'CM0012', 1, 2, 0, 6, 0 ) ! ENDIF ! ! IF ( omega /= 0.0_wp ) THEN ! message_string = 'Coriolis force must be switched off (by setting omega=0.0)' // & ! ' when prescribing the forcing by u_profile and v_profile' ! CALL message( 'check_parameters', 'PA0347', 1, 2, 0, 6, 0 ) ! ENDIF ! ! use_prescribed_profile_data = .TRUE. ! ! npr_lev = 1 ! ! chem_sddpecies(lsp)%conc_pr_init(0) = 0.0_wp ! DO lpr_lev = 1, nz+1 ! IF ( npr_lev < 100 ) THEN ! DO WHILE ( cs_heights(lsp, npr_lev+1) <= zu(lpr_lev) ) ! npr_lev = npr_lev + 1 ! IF ( npr_lev == 100 ) EXIT ! ENDDO ! ENDIF ! ! IF ( npr_lev < 100 .AND. cs_heights(lsp, npr_lev + 1) /= 9999999.9_wp ) THEN ! chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp, npr_lev) + & ! ( zu(lpr_lev) - cs_heights(lsp, npr_lev) ) / & ! ( cs_heights(lsp, npr_lev + 1) - cs_heights(lsp, npr_lev ) ) * & ! ( cs_profile(lsp, npr_lev + 1) - cs_profile(lsp, npr_lev ) ) ! ELSE ! chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp, npr_lev) ! ENDIF ! ENDDO ! ENDIF !-- If a profile is prescribed explicity using cs_profiles and cs_heights, we then have to fill the !-- chem_species(lsp)%conc_pr_init for the specific "lsp" based on the cs_profiles(lsp_pr,:) !-- and cs_heights(lsp_pr,:). ENDIF ENDDO lsp_pr = lsp_pr + 1 ENDDO ! ELSE ! IF (chem_debug1 ) print*,'code to be added for initializing_actions == read_restart_data' !bK ! ENDIF !-- Now, go back to chem_init and use the contents of chem_species(lsp)%conc_pr_init to !-- initialize the 3D conc arrays, as it is currently taken care of in chem_set_constant_values. !-- After initializing the 3D arrays, these can be used to set the boundary conditions in the !-- subroutine kchem_boundary_conds, which should be called from boundary_conds.f90. END SUBROUTINE chem_init_profiles ! !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine initializating chemistry_model_mod !------------------------------------------------------------------------------! SUBROUTINE chem_init USE control_parameters, & ONLY: message_string, io_blocks, io_group, turbulent_inflow USE arrays_3d, & ONLY: mean_inflow_profiles USE pegrid IMPLICIT none !-- local variables INTEGER :: i,j !< running index for for horiz numerical grid points INTEGER :: lsp !< running index for chem spcs INTEGER :: lpr_lev !< running index for chem spcs profile level ! !-- NOPOINTER version not implemented yet ! #if defined( __nopointer ) ! message_string = 'The chemistry module only runs with POINTER version' ! CALL message( 'chemistry_model_mod', 'CM0001', 1, 2, 0, 6, 0 ) ! #endif ! !-- Allocate memory for chemical species ALLOCATE( chem_species(nspec) ) ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) ) ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) ) ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) ) ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) ) ALLOCATE( phot_frequen(nphot) ) ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) ) ALLOCATE( bc_cs_t_val(nspec) ) ! !-- Initialize arrays spec_conc_1 (:,:,:,:) = 0.0_wp spec_conc_2 (:,:,:,:) = 0.0_wp spec_conc_3 (:,:,:,:) = 0.0_wp spec_conc_av(:,:,:,:) = 0.0_wp DO lsp = 1, nspec chem_species(lsp)%name = spc_names(lsp) chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp) chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp) chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp) chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp) ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg)) chem_species(lsp)%cssws_av = 0.0_wp ! !-- (todo (FK): This needs to be revised. This block must go somewhere else) ! IF ( ws_scheme_sca ) THEN ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1)) ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1)) ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1)) ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1)) chem_species(lsp)%flux_s_cs = 0.0_wp chem_species(lsp)%flux_l_cs = 0.0_wp chem_species(lsp)%diss_s_cs = 0.0_wp chem_species(lsp)%diss_l_cs = 0.0_wp ! ENDIF ! !-- Allocate memory for initial concentration profiles !-- (concentration values come from namelist) !-- (todo (FK): Because of this, chem_init is called in palm before !-- check_parameters, since conc_pr_init is used there. !-- We have to find another solution since chem_init should !-- eventually be called from init_3d_model!!) ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) ) chem_species(lsp)%conc_pr_init(:) = 0.0_wp ENDDO ! !-- Set initial concentration of profiles prescribed by parameters cs_profile !-- and cs_heights in the namelist &chemistry_par !-- (todo (FK): chem_init_profiles not ready yet, has some bugs) ! CALL chem_init_profiles ! !-- Initialize model variables IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. & TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN !-- First model run of a possible job queue. !-- Initial profiles of the variables must be computes. IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN ! CALL location_message( 'initializing with 1D model profiles', .FALSE. ) ! ! CALL init_1d_model ...... decide to call or not later !bK !-- Transfer initial profiles to the arrays of the 3D model DO lsp = 1, nspec DO i = nxlg, nxrg DO j = nysg, nyng DO lpr_lev = 1, nz + 1 chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev) ENDDO ENDDO ENDDO ENDDO ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) & THEN ! CALL location_message( 'initializing with constant profiles', .FALSE. ) !-- Set initial horizontal velocities at the lowest computational grid !-- levels to zero in order to avoid too small time steps caused by the !-- diffusion limit in the initial phase of a run (at k=1, dz/2 occurs !-- in the limiting formula!). DO lsp = 1, nspec DO i = nxlg, nxrg DO j = nysg, nyng chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init !ITS THERE bK ENDDO ENDDO ENDDO ! ELSEIF ( INDEX(initializing_actions, 'by_user') /= 0 ) & ! THEN ! CALL location_message( 'initializing by user', .FALSE. ) ! !-- Initialization will completely be done by the user !-- (FK: This should be called only once, in init_3d_model, i.e. remove it here) ! CALL user_init_3d_model ! CALL location_message( 'finished', .TRUE. ) ENDIF !-- Store initial chem spcs profile ! DO lsp = 1, nvar ! hom_cs(:,1,115,:) = SPREAD( chem_species(lsp)%conc(:,nys,nxl), 2, statistic_regions+1 ) ! ENDDO ! !-- If required, change the surface chem spcs at the start of the 3D run IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN DO lsp = 1, nspec chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + & cs_surface_initial_change(lsp) ENDDO ENDIF ! !-- Initiale old and new time levels. DO lsp = 1, nvar chem_species(lsp)%tconc_m = 0.0_wp chem_species(lsp)%conc_p = chem_species(lsp)%conc ENDDO ENDIF !--- new code add above this line DO lsp = 1, nphot phot_frequen(lsp)%name = phot_names(lsp) ! IF( myid == 0 ) THEN ! WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,trim(phot_names(lsp)) ! ENDIF phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp) ENDDO !-- Set initial values ! Not required any more, this can now be done with the namelist by setting cs_surface ! and cs_name without specifying cs_profile (Nevertheless, we still want to keep it for a while) ! IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN ! CALL set_const_initial_values ! ENDIF RETURN CONTAINS !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine setting constant initial values of chemical species !------------------------------------------------------------------------------! SUBROUTINE set_const_initial_values ! Not required any more, this can now be done with the namelist by setting cs_surface ! and cs_name without specifying cs_profile (Nevertheless, we still want to keep it for a while) IMPLICIT none !-- local variables INTEGER :: lsp IF(myid == 0) THEN write(6,'(/,a,/)') ' chemics >>>> Set constant Initial Values: ' ENDIF ! Default values are taken from smog.def from supplied kpp example DO lsp = 1, nspec IF(trim(chem_species(lsp)%name) == 'NO') THEN ! chem_species(lsp)%conc = 8.725*1.0E+08 ! chem_species(lsp)%conc = 0.05_wp !added by bK chem_species(lsp)%conc = 0.01_wp !added by RFo ELSEIF (trim(chem_species(lsp)%name) == 'NO2') THEN ! chem_species(lsp)%conc = 2.240*1.0E+08 ! chem_species(lsp)%conc = 0.01_wp !added by bK chem_species(lsp)%conc = 0.05_wp !added by RFo ELSEIF( trim( chem_species(lsp)%name ) == 'O3' ) THEN chem_species(lsp)%conc = 0.05_wp !added by bK ELSEIF(trim(chem_species(lsp)%name) == 'H2O') THEN ! chem_species(lsp)%conc = 5.326*1.0E+11 chem_species(lsp)%conc = 1.30*1.0E+4_wp !added by bK ELSEIF(trim(chem_species(lsp)%name) == 'O2') THEN chem_species(lsp)%conc = 2.0*1.0E+5_wp !added by bK ELSEIF(trim(chem_species(lsp)%name) == 'RH') THEN chem_species(lsp)%conc = 0.001_wp !added by RFo ELSEIF(trim(chem_species(lsp)%name) == 'CO') THEN chem_species(lsp)%conc = 0.5_wp !added by RFo ELSEIF(trim(chem_species(lsp)%name) == 'RCHO') THEN ! chem_species(lsp)%conc = 2.0_wp !added by bK chem_species(lsp)%conc = 0.01_wp !added by RFo ! ELSEIF(trim(chem_species(lsp)%name) == 'OH') THEN ! chem_species(lsp)%conc = 1.0*1.0E-07_wp !added by bK ! ELSEIF(trim(chem_species(lsp)%name) == 'HO2') THEN ! chem_species(lsp)%conc = 1*1.0E-7_wp !added by bK ! ELSEIF(trim(chem_species(lsp)%name) == 'RCOO2') THEN ! corrected RFo ! chem_species(lsp)%conc = 1.0*1.0E-7_wp !added by bK ! ELSEIF(trim(chem_species(lsp)%name) == 'RCOO2NO2') THEN ! chem_species(lsp)%conc = 1.0*1.0E-7_wp !added by bK ELSE ! H2O = 2.0e+04; chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) = 0.0_wp ENDIF IF(myid == 0) THEN WRITE(6,'(a,3x,a,3x,a,e12.4)') ' Species: ',chem_species(lsp)%name(1:7), & 'Initial Value = ',chem_species(lsp)%conc(nzb,nysg,nxlg) ENDIF ENDDO ! #if defined( __nopointer ) ! !kk Hier mit message abbrechen ! if(myid == 0) then ! write(6,*) ' KPP does only run with POINTER Version' ! end if ! stop 'error' ! #endif RETURN END SUBROUTINE set_const_initial_values END SUBROUTINE chem_init ! !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine defining parin for &chemistry_par for chemistry model !------------------------------------------------------------------------------! SUBROUTINE chem_parin USE control_parameters, & ONLY: air_chemistry USE chem_modules USE kinds IMPLICIT none CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping NAMELIST /chemistry_par/ bc_cs_b, & bc_cs_t, & call_chem_at_all_substeps, & chem_debug0, & chem_debug1, & chem_debug2, & chem_gasphase_on, & cs_heights, & cs_name, & cs_profile, & cs_profile_name, & cs_surface, & emiss_factor_main, & emiss_factor_side, & icntrl, & main_street_id, & max_street_id, & my_steps, & rcntrl, & side_street_id, & photolysis_scheme, & wall_csflux, & cs_vertical_gradient, & top_csflux, & surface_csflux, & surface_csflux_name, & cs_surface_initial_change, & cs_vertical_gradient_level !-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj) !-- so this way we could prescribe a specific flux value for each species !> chemistry_par for initial profiles !> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles) !> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3) !> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.) !> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc. !> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)" !> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:) ! !-- Read chem namelist !-- (todo: initialize these parameters in declaration part, do this for !-- all chemistry_par namelist parameters) icntrl = 0 rcntrl = 0.0_wp my_steps = 0.0_wp icntrl(2) = 1 photolysis_scheme = 'simple' atol = 1.0_wp rtol = 0.01_wp ! !-- Try to find chemistry package REWIND ( 11 ) line = ' ' DO WHILE ( INDEX( line, '&chemistry_par' ) == 0 ) READ ( 11, '(A)', END=10 ) line ENDDO BACKSPACE ( 11 ) ! !-- Read chemistry namelist READ ( 11, chemistry_par ) ! !-- Enable chemistry model air_chemistry = .TRUE. ! !-- FK: Not in use/needed (yet), since chemistry_par namelist is always read in ! IF ( TRIM( initializing_actions ) == 'read_restart_data' ) THEN ! CALL chem_read_var_list ! ENDIF 10 CONTINUE t_steps = my_steps !(todo: Why not directly make t_steps a ! namelist parameter?) END SUBROUTINE chem_parin ! !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine to integrate chemical species in the given chemical mechanism !------------------------------------------------------------------------------! SUBROUTINE chem_integrate_ij (i, j) USE cpulog, & ONLY: cpu_log, log_point USE statistics, & ! ## RFo ONLY: weight_pres USE control_parameters, & ! ## RFo ONLY: dt_3d, intermediate_timestep_count IMPLICIT none INTEGER,INTENT(IN) :: i,j !-- local variables INTEGER(iwp) :: lsp !< running index for chem spcs. INTEGER(iwp) :: lph !< running index for photolysis frequencies INTEGER :: k,m,istatf INTEGER,dimension(20) :: istatus REAL(kind=wp),dimension(nzb+1:nzt,nspec) :: tmp_conc REAL(kind=wp),dimension(nzb+1:nzt) :: tmp_temp REAL(kind=wp),dimension(nzb+1:nzt,nphot) :: tmp_phot REAL(kind=wp),dimension(nzb+1:nzt) :: tmp_fact REAL(kind=wp),dimension(nzb+1:nzt) :: tmp_fact_i !< conversion factor between molecules cm^{-3} and ppm REAL(wp) :: conv !< conversion factor REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction REAL(wp), PARAMETER :: pref_i = 1._wp / 100000.0_wp !< inverse reference pressure (1/Pa) REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa) REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa) REAL(wp), PARAMETER :: r_cp = 0.286_wp !< R / cp (exponent for potential temperature) REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^{-3} REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol) REAL(kind=wp) :: dt_chem CALL cpu_log( log_point(80), '[chem_integrate_ij]', 'start' ) !< Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry IF (chem_gasphase_on) THEN tmp_temp(:) = pt(:,j,i) * ( hyp(nzb+1:nzt) / 100000.0_wp )**0.286_wp ! ppm to molecules/cm**3 ! tmp_fact = 1.e-6_wp*6.022e23_wp/(22.414_wp*1000._wp) * 273.15_wp * hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp ) conv = ppm2fr * xna / vmolcm tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std) tmp_fact_i = 1.0_wp/tmp_fact CALL fill_temp (istatf, tmp_temp) !< Load constant temperature into kpp context ! CALL fill_temp (istatf, pt(nzb+1:nzt,j,i)) !< Load temperature into kpp context DO lsp = 1,nspec tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:) ENDDO DO lph = 1,nphot tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i) ENDDO IF(myid == 0 .AND. chem_debug0 ) THEN IF (i == 10 .and. j == 10) WRITE(0,*) 'begin chemics step ',dt_3d ENDIF !-- Compute length of time step # RFo IF ( call_chem_at_all_substeps ) THEN dt_chem = dt_3d * weight_pres(intermediate_timestep_count) ELSE dt_chem = dt_3d ENDIF CALL cpu_log( log_point(81), '{chem_gasphase_integrate}', 'start' ) CALL chem_gasphase_integrate (dt_chem, tmp_conc, tmp_temp, tmp_phot, istatus=istatus) CALL cpu_log( log_point(81), '{chem_gasphase_integrate}', 'stop' ) DO lsp = 1,nspec chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:) ! RFo ENDDO ! IF (myid == 0 .AND. chem_debug2 ) THEN ! IF (i == 10 .and. j == 10) WRITE(6,'(a,8i7)') ' KPP Status ',istatus(1:8) ! write(6,'(a,8i7)') ' KPP Status ',istatus(1:8) ! ENDIF ENDIF CALL cpu_log( log_point(80), '[chem_integrate_ij]', 'stop' ) RETURN END SUBROUTINE chem_integrate_ij ! !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine for swapping of timelevels for chemical species !> called out from subroutine swap_timelevel !------------------------------------------------------------------------------! SUBROUTINE chem_swap_timelevel (level) IMPLICIT none INTEGER,INTENT(IN) :: level !-- local variables INTEGER :: lsp ! print*,' *** entering chem_swap_timelevel ***) ' if(level == 0) then do lsp=1, nvar chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp) chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp) end do else do lsp=1, nvar chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp) chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp) end do end if RETURN END SUBROUTINE chem_swap_timelevel !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine defining appropriate grid for netcdf variables. !> It is called out from subroutine netcdf. !------------------------------------------------------------------------------! SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z ) IMPLICIT NONE CHARACTER (LEN=*), INTENT(IN) :: var !< LOGICAL, INTENT(OUT) :: found !< CHARACTER (LEN=*), INTENT(OUT) :: grid_x !< CHARACTER (LEN=*), INTENT(OUT) :: grid_y !< CHARACTER (LEN=*), INTENT(OUT) :: grid_z !< found = .TRUE. if(var(1:3) == 'kc_') then !< always the same grid for chemistry variables grid_x = 'x' grid_y = 'y' grid_z = 'zu' !< kk Use same z axis as u variables. Has to be checked if OK else found = .FALSE. grid_x = 'none' grid_y = 'none' grid_z = 'none' end if ! write(6,*) 'chem_define_netcdf_grid ',TRIM(var),' ',trim(grid_x),' ',found END SUBROUTINE chem_define_netcdf_grid ! !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine for checking data output for chemical species !------------------------------------------------------------------------------! SUBROUTINE chem_check_data_output( var, unit, i, ilen, k ) USE control_parameters, & ONLY: data_output, message_string IMPLICIT NONE CHARACTER (LEN=*) :: unit !< CHARACTER (LEN=*) :: var !< INTEGER(iwp) :: i, lsp INTEGER(iwp) :: ilen INTEGER(iwp) :: k CHARACTER(len=16) :: spec_name unit = 'illegal' spec_name = TRIM(var(4:)) !< var 1:3 is 'kc_'. DO lsp=1,nspec IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN unit = 'ppm' ENDIF ! It is possible to plant PM10 and PM25 into the gasphase chemistry code ! ! as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms): ! ! set unit to micrograms per m**3 for PM10 and PM25 (PM2.5) IF (spec_name(1:2) == 'PM') THEN unit = 'ug m-3' ENDIF ENDDO DO lsp=1,nphot IF (TRIM(spec_name) == TRIM(phot_frequen(lsp)%name)) THEN unit = 'sec-1' ENDIF ENDDO RETURN END SUBROUTINE chem_check_data_output ! !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine for checking data output of profiles for chemistry model !------------------------------------------------------------------------------! SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit ) USE arrays_3d, & ONLY: zu USE control_parameters, & ONLY: data_output_pr, message_string, air_chemistry USE indices USE profil_parameter USE statistics IMPLICIT NONE CHARACTER (LEN=*) :: unit !< CHARACTER (LEN=*) :: variable !< CHARACTER (LEN=*) :: dopr_unit CHARACTER(len=16) :: spec_name INTEGER(iwp) :: var_count, lsp !< spec_name = TRIM(variable(4:)) ! write(9,*) 'fm #32 .. air_chemistry ', air_chemistry IF ( .NOT. air_chemistry ) THEN message_string = 'data_output_pr = ' // & TRIM( data_output_pr(var_count) ) // ' is not imp' // & 'lemented for air_chemistry = .FALSE.' ! CALL message( 'check_parameters', 'PA0185', 1, 2, 0, 6, 0 ) ELSE DO lsp = 1, nspec IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN dopr_index(var_count) = 900 dopr_unit = 'ppm' hom(:,2,900,:) = SPREAD( zu, 2, statistic_regions+1 ) ENDIF ENDDO ENDIF END SUBROUTINE chem_check_data_output_pr ! !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine defining 3D output variables for chemical species !------------------------------------------------------------------------------! SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value ) USE indices USE kinds IMPLICIT NONE CHARACTER (LEN=*) :: variable !< LOGICAL :: found !< INTEGER(iwp) :: av !< REAL(wp) :: fill_value !< REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf !-- local variables INTEGER :: i, j, k, lsp CHARACTER(len=16) :: spec_name found = .FALSE. spec_name = TRIM(variable(4:)) !av == 0 DO lsp=1,nspec IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM(variable) // & TRIM(chem_species(lsp)%name) IF (av == 0) THEN DO i = nxl, nxr DO j = nys, nyn DO k = nzb, nzt+1 local_pf(i,j,k) = MERGE( & chem_species(lsp)%conc(k,j,i), & REAL( fill_value, KIND = wp ), & BTEST( wall_flags_0(k,j,i), 0 ) ) ENDDO ENDDO ENDDO ELSE DO i = nxl, nxr DO j = nys, nyn DO k = nzb, nzt+1 local_pf(i,j,k) = MERGE( & chem_species(lsp)%conc_av(k,j,i),& REAL( fill_value, KIND = wp ), & BTEST( wall_flags_0(k,j,i), 0 ) ) ENDDO ENDDO ENDDO ENDIF found = .TRUE. ENDIF ENDDO RETURN END SUBROUTINE chem_data_output_3d ! !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine for averaging 3D data of chemical species !------------------------------------------------------------------------------! SUBROUTINE chem_3d_data_averaging ( mode, variable ) USE control_parameters USE indices USE kinds USE surface_mod, & ONLY: surf_def_h, surf_lsm_h, surf_usm_h IMPLICIT NONE CHARACTER (LEN=*) :: mode !< CHARACTER (LEN=*) :: variable !< INTEGER(iwp) :: i !< grid index x direction INTEGER(iwp) :: j !< grid index y direction INTEGER(iwp) :: k !< grid index z direction INTEGER(iwp) :: m !< running index surface type INTEGER(iwp) :: lsp !< running index for chem spcs INTEGER(iwp) :: lsp_2 !< it looks like redundent .. will be delted ..bK IF ( mode == 'allocate' ) THEN DO lsp = 1, nspec IF (TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN ! lsp_2 = lsp chem_species(lsp)%conc_av = 0.0_wp ENDIF ENDDO ELSEIF ( mode == 'sum' ) THEN DO lsp = 1, nspec IF (TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN ! lsp_2 = lsp DO i = nxlg, nxrg DO j = nysg, nyng DO k = nzb, nzt+1 chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) + & chem_species(lsp)%conc(k,j,i) ENDDO ENDDO ENDDO ELSEIF ( TRIM(variable(4:)) == TRIM('cssws*') ) THEN DO m = 1, surf_def_h(0)%ns i = surf_def_h(0)%i(m) j = surf_def_h(0)%j(m) chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) + surf_def_h(0)%cssws(lsp,m) ENDDO DO m = 1, surf_lsm_h%ns i = surf_lsm_h%i(m) j = surf_lsm_h%j(m) chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) + surf_lsm_h%cssws(lsp,m) ENDDO DO m = 1, surf_usm_h%ns i = surf_usm_h%i(m) j = surf_usm_h%j(m) chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) + surf_usm_h%cssws(lsp,m) ENDDO ENDIF ENDDO ELSEIF ( mode == 'average' ) THEN DO lsp = 1, nspec IF (TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN ! lsp_2 = lsp DO i = nxlg, nxrg DO j = nysg, nyng DO k = nzb, nzt+1 chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) / REAL( average_count_3d, KIND=wp ) ENDDO ENDDO ENDDO ELSEIF (TRIM(variable(4:)) == TRIM('cssws*') ) THEN DO i = nxlg, nxrg DO j = nysg, nyng chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp ) ENDDO ENDDO CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp ) ENDIF ENDDO ENDIF END SUBROUTINE chem_3d_data_averaging !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine to write restart data for chemistry model !------------------------------------------------------------------------------! SUBROUTINE chem_last_actions USE control_parameters USE kinds IMPLICIT NONE INTEGER(iwp) :: lsp !< CHARACTER(LEN=20) :: cspcs_name CHARACTER(LEN=20) :: cspcs_name_av ! REAL(kind=wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: chems_conc IF ( write_binary ) THEN DO lsp = 1, nspec cspcs_name = ' ' cspcs_name_av = ' ' cspcs_name = TRIM(chem_species(lsp)%name) cspcs_name_av = TRIM(chem_species(lsp)%name)//'_av' WRITE(14) cspcs_name ; WRITE(14) chem_species(lsp)%conc WRITE(14) cspcs_name_av; WRITE(14) chem_species(lsp)%conc_av ENDDO WRITE ( 14 ) '*** end chem *** ' ENDIF END SUBROUTINE chem_last_actions !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine to read restart data of chemical species !------------------------------------------------------------------------------! SUBROUTINE chem_read_restart_data( i, nxlfa, nxl_on_file, nxrfa, nxr_on_file, & nynfa, nyn_on_file, nysfa, nys_on_file, & offset_xa, offset_ya, overlap_count, & tmp_2d, tmp_3d ) USE control_parameters USE indices USE kinds USE pegrid IMPLICIT NONE CHARACTER (LEN=20) :: field_char !< CHARACTER (LEN=20) :: spc_name_av !< INTEGER(iwp) :: i, lsp !< INTEGER(iwp) :: k !< INTEGER(iwp) :: nxlc !< INTEGER(iwp) :: nxlf !< INTEGER(iwp) :: nxl_on_file !< INTEGER(iwp) :: nxrc !< INTEGER(iwp) :: nxrf !< INTEGER(iwp) :: nxr_on_file !< INTEGER(iwp) :: nync !< INTEGER(iwp) :: nynf !< INTEGER(iwp) :: nyn_on_file !< INTEGER(iwp) :: nysc !< INTEGER(iwp) :: nysf !< INTEGER(iwp) :: nys_on_file !< INTEGER(iwp) :: overlap_count !< INTEGER(iwp), DIMENSION(numprocs_previous_run,1000) :: nxlfa !< INTEGER(iwp), DIMENSION(numprocs_previous_run,1000) :: nxrfa !< INTEGER(iwp), DIMENSION(numprocs_previous_run,1000) :: nynfa !< INTEGER(iwp), DIMENSION(numprocs_previous_run,1000) :: nysfa !< INTEGER(iwp), DIMENSION(numprocs_previous_run,1000) :: offset_xa !< INTEGER(iwp), DIMENSION(numprocs_previous_run,1000) :: offset_ya !< LOGICAL :: chem_found !! REAL(wp), & DIMENSION(nys_on_file-nbgp:nyn_on_file+nbgp,nxl_on_file-nbgp:nxr_on_file+nbgp) ::& tmp_2d !< 2D array to temp store data REAL(wp), & DIMENSION(nzb:nzt+1,nys_on_file-nbgp:nyn_on_file+nbgp,nxl_on_file-nbgp:nxr_on_file+nbgp) ::& tmp_3d !< 3D array to temp store data IF ( initializing_actions == 'read_restart_data' ) THEN READ ( 13 ) field_char DO WHILE ( TRIM( field_char ) /= '*** end chem *** ' ) DO k = 1, overlap_count nxlf = nxlfa(i,k) nxlc = nxlfa(i,k) + offset_xa(i,k) nxrf = nxrfa(i,k) nxrc = nxrfa(i,k) + offset_xa(i,k) nysf = nysfa(i,k) nysc = nysfa(i,k) + offset_ya(i,k) nynf = nynfa(i,k) nync = nynfa(i,k) + offset_ya(i,k) chem_found = .FALSE. DO lsp = 1, nspec spc_name_av = TRIM(chem_species(lsp)%name)//'_av' !< for time-averaged chemical conc. IF (TRIM( field_char ) == TRIM(chem_species(lsp)%name) ) THEN IF ( k == 1 ) READ ( 13 ) tmp_3d chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp,nxlc-nbgp:nxrc+nbgp) = & tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp) chem_found = .TRUE. ELSEIF (TRIM( field_char ) == spc_name_av ) THEN IF ( k == 1 ) READ ( 13 ) tmp_3d chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp,nxlc-nbgp:nxrc+nbgp) = & tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp) chem_found = .TRUE. ENDIF ENDDO IF ( .NOT. chem_found ) THEN WRITE( message_string, * ) 'unknown variable named "', & TRIM( field_char ), '" found in', & '&data from prior run on PE ', myid CALL message( 'chem_read_restart_data', 'CM0008', 1, 2, 0, 6, 0 ) ENDIF ENDDO READ ( 13 ) field_char ENDDO ! IF (TRIM( field_char ) == TRIM('surface_csflux') ) THEN ! READ ( 13 ) surface_csflux ! ENDIF ENDIF END SUBROUTINE chem_read_restart_data !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine calculating prognostic equations for chemical species !> (cache-optimized). !> Routine is called separately for each chemical species over a loop from !> prognostic_equations. !------------------------------------------------------------------------------! SUBROUTINE chem_prognostic_equations_ij ( cs_scalar_p, cs_scalar, tcs_scalar_m, pr_init_cs, & i, j, i_omp_start, tn, ilsp, flux_s_cs, diss_s_cs, & flux_l_cs, diss_l_cs ) USE pegrid USE advec_ws, ONLY: advec_s_ws USE advec_s_pw_mod, ONLY: advec_s_pw USE advec_s_up_mod, ONLY: advec_s_up USE diffusion_s_mod, ONLY: diffusion_s USE indices, ONLY: wall_flags_0 USE surface_mod, ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, & surf_usm_v IMPLICIT NONE REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p, cs_scalar, tcs_scalar_m INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn, ilsp REAL(wp), DIMENSION(nzb+1:nzt,0:threads_per_task-1) :: flux_s_cs !< REAL(wp), DIMENSION(nzb+1:nzt,0:threads_per_task-1) :: diss_s_cs !< REAL(wp), DIMENSION(nzb+1:nzt,nys:nyn,0:threads_per_task-1) :: flux_l_cs !< REAL(wp), DIMENSION(nzb+1:nzt,nys:nyn,0:threads_per_task-1) :: diss_l_cs !< REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !< !-- local variables INTEGER :: k ! !-- Tendency-terms for chem spcs. tend(:,j,i) = 0.0_wp ! !-- Advection terms IF ( timestep_scheme(1:5) == 'runge' ) THEN IF ( ws_scheme_sca ) THEN CALL advec_s_ws( i, j, cs_scalar, 'kc', flux_s_cs, diss_s_cs, & flux_l_cs, diss_l_cs, i_omp_start, tn ) ELSE CALL advec_s_pw( i, j, cs_scalar ) ENDIF ELSE CALL advec_s_up( i, j, cs_scalar ) ENDIF ! !-- Diffusion terms (the last three arguments are zero) CALL diffusion_s( i, j, cs_scalar, & surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), & surf_def_h(2)%cssws(ilsp,:), & surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), & surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), & surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), & surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), & surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), & surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), & surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) ) ! !-- Prognostic equation for chem spcs DO k = nzb+1, nzt cs_scalar_p(k,j,i) = cs_scalar(k,j,i) + ( dt_3d * & ( tsc(2) * tend(k,j,i) + & tsc(3) * tcs_scalar_m(k,j,i) ) & - tsc(5) * rdf_sc(k) & * ( cs_scalar(k,j,i) - pr_init_cs(k) ) & ) & * MERGE( 1.0_wp, 0.0_wp, & BTEST( wall_flags_0(k,j,i), 0 ) & ) IF ( cs_scalar_p(k,j,i) < 0.0_wp ) cs_scalar_p(k,j,i) = 0.1_wp * cs_scalar(k,j,i) !FKS6 ENDDO ! !-- Calculate tendencies for the next Runge-Kutta step IF ( timestep_scheme(1:5) == 'runge' ) THEN IF ( intermediate_timestep_count == 1 ) THEN DO k = nzb+1, nzt tcs_scalar_m(k,j,i) = tend(k,j,i) ENDDO ELSEIF ( intermediate_timestep_count < & intermediate_timestep_count_max ) THEN DO k = nzb+1, nzt tcs_scalar_m(k,j,i) = -9.5625_wp * tend(k,j,i) + & 5.3125_wp * tcs_scalar_m(k,j,i) ENDDO ENDIF ENDIF END SUBROUTINE chem_prognostic_equations_ij !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine calculating prognostic equations for chemical species !> (vector-optimized). !> Routine is called separately for each chemical species over a loop from !> prognostic_equations. !------------------------------------------------------------------------------! SUBROUTINE chem_prognostic_equations ( cs_scalar_p, cs_scalar, tcs_scalar_m, & pr_init_cs, ilsp ) USE advec_s_pw_mod, & ONLY: advec_s_pw USE advec_s_up_mod, & ONLY: advec_s_up USE advec_ws, & ONLY: advec_s_ws USE diffusion_s_mod, & ONLY: diffusion_s USE indices, & ONLY: nxl, nxr, nyn, nys, wall_flags_0 USE pegrid USE surface_mod, & ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, & surf_usm_v IMPLICIT NONE INTEGER :: i !< running index INTEGER :: j !< running index INTEGER :: k !< running index INTEGER(iwp),INTENT(IN) :: ilsp !< REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !< REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar !< REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p !< REAL(wp), DIMENSION(:,:,:), POINTER :: tcs_scalar_m !< ! !-- Tendency terms for chemical species tend = 0.0_wp ! !-- Advection terms IF ( timestep_scheme(1:5) == 'runge' ) THEN IF ( ws_scheme_sca ) THEN CALL advec_s_ws( cs_scalar, 'kc' ) ELSE CALL advec_s_pw( cs_scalar ) ENDIF ELSE CALL advec_s_up( cs_scalar ) ENDIF ! !-- Diffusion terms (the last three arguments are zero) CALL diffusion_s( cs_scalar, & surf_def_h(0)%cssws(ilsp,:), & surf_def_h(1)%cssws(ilsp,:), & surf_def_h(2)%cssws(ilsp,:), & surf_lsm_h%cssws(ilsp,:), & surf_usm_h%cssws(ilsp,:), & surf_def_v(0)%cssws(ilsp,:), & surf_def_v(1)%cssws(ilsp,:), & surf_def_v(2)%cssws(ilsp,:), & surf_def_v(3)%cssws(ilsp,:), & surf_lsm_v(0)%cssws(ilsp,:), & surf_lsm_v(1)%cssws(ilsp,:), & surf_lsm_v(2)%cssws(ilsp,:), & surf_lsm_v(3)%cssws(ilsp,:), & surf_usm_v(0)%cssws(ilsp,:), & surf_usm_v(1)%cssws(ilsp,:), & surf_usm_v(2)%cssws(ilsp,:), & surf_usm_v(3)%cssws(ilsp,:) ) ! !-- Prognostic equation for chemical species DO i = nxl, nxr DO j = nys, nyn DO k = nzb+1, nzt cs_scalar_p(k,j,i) = cs_scalar(k,j,i) & + ( dt_3d * & ( tsc(2) * tend(k,j,i) & + tsc(3) * tcs_scalar_m(k,j,i) & ) & - tsc(5) * rdf_sc(k) & * ( cs_scalar(k,j,i) - pr_init_cs(k) ) & ) & * MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) ) IF ( cs_scalar_p(k,j,i) < 0.0_wp ) cs_scalar_p(k,j,i) = 0.1_wp * cs_scalar(k,j,i) ENDDO ENDDO ENDDO ! !-- Calculate tendencies for the next Runge-Kutta step IF ( timestep_scheme(1:5) == 'runge' ) THEN IF ( intermediate_timestep_count == 1 ) THEN DO i = nxl, nxr DO j = nys, nyn DO k = nzb+1, nzt tcs_scalar_m(k,j,i) = tend(k,j,i) ENDDO ENDDO ENDDO ELSEIF ( intermediate_timestep_count < & intermediate_timestep_count_max ) THEN DO i = nxl, nxr DO j = nys, nyn DO k = nzb+1, nzt tcs_scalar_m(k,j,i) = - 9.5625_wp * tend(k,j,i) & + 5.3125_wp * tcs_scalar_m(k,j,i) ENDDO ENDDO ENDDO ENDIF ENDIF END SUBROUTINE chem_prognostic_equations !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine defining header output for chemistry model !------------------------------------------------------------------------------! SUBROUTINE chem_header ( io ) IMPLICIT NONE INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file ! print*,'the header subroutine is still not operational' !! !!-- Write chemistry model header ! WRITE( io, 3 ) ! ! IF ( radiation_scheme == "constant" ) THEN ! WRITE( io, 4 ) net_radiation ! ELSEIF ( radiation_scheme == "clear-sky" ) THEN ! WRITE( io, 5 ) ! ELSEIF ( radiation_scheme == "rrtmg" ) THEN ! WRITE( io, 6 ) ! IF ( .NOT. lw_radiation ) WRITE( io, 10 ) ! IF ( .NOT. sw_radiation ) WRITE( io, 11 ) ! ENDIF ! ! IF ( albedo_type == 0 ) THEN ! WRITE( io, 7 ) albedo ! ELSE ! WRITE( io, 8 ) TRIM( albedo_type_name(albedo_type) ) ! ENDIF ! IF ( constant_albedo ) THEN ! WRITE( io, 9 ) ! ENDIF ! ! IF ( radiation .AND. radiation_scheme /= 'constant' ) THEN ! WRITE ( io, 1 ) lambda ! WRITE ( io, 2 ) day_init, time_utc_init ! ENDIF ! ! WRITE( io, 12 ) dt_radiation ! ! 1 FORMAT (' Geograph. longitude : lambda = ',F4.1,' degr') ! 2 FORMAT (' Day of the year at model start : day_init = ',I3 & ! /' UTC time at model start : time_utc_init = ',F7.1' s') ! 3 FORMAT (//' Radiation model information:'/ & ! ' ----------------------------'/) ! 4 FORMAT (' --> Using constant net radiation: net_radiation = ', F6.2, & ! // 'W/m**2') ! 5 FORMAT (' --> Simple radiation scheme for clear sky is used (no clouds,', & ! ' default)') ! 6 FORMAT (' --> RRTMG scheme is used') ! 7 FORMAT (/' User-specific surface albedo: albedo =', F6.3) ! 8 FORMAT (/' Albedo is set for land surface type: ', A) ! 9 FORMAT (/' --> Albedo is fixed during the run') !10 FORMAT (/' --> Longwave radiation is disabled') !11 FORMAT (/' --> Shortwave radiation is disabled.') !12 FORMAT (' Timestep: dt_radiation = ', F6.2, ' s') ! ! END SUBROUTINE chem_header !------------------------------------------------------------------------------ ! Description: ! ------------ !> Subroutine reading restart data for chemistry model input parameters ! (FK: To make restarts work, I had to comment this routine. We actually ! don't need it, since the namelist parameters are always read in, ! also in case of a restart run) !------------------------------------------------------------------------------ ! SUBROUTINE chem_read_var_list ! ! ! USE kinds ! ! USE chem_modules ! ! ! IMPLICIT NONE ! ! CHARACTER (LEN=30) :: variable_chr !< dummy variable to read string ! ! ! READ ( 13 ) variable_chr ! DO WHILE ( TRIM( variable_chr ) /= '*** end chemistry ***' ) ! ! SELECT CASE ( TRIM( variable_chr ) ) ! ! CASE ( 'bc_cs_b' ) ! READ ( 13 ) bc_cs_b ! ! ! END SELECT ! ! READ ( 13 ) variable_chr ! ! ENDDO ! ! END SUBROUTINE chem_read_var_list !------------------------------------------------------------------------------ ! Description: ! ------------ !> Skipping the chemistry-module parameters from restart-file (binary format). ! (FK: To make restarts work, I had to comment this routine. We actually ! don't need it, since the namelist parameters are always read in, ! also in case of a restart run) !------------------------------------------------------------------------------ ! SUBROUTINE chem_skip_var_list ! ! IMPLICIT NONE ! ! CHARACTER (LEN=1) :: cdum ! CHARACTER (LEN=30) :: variable_chr ! ! READ ( 13 ) variable_chr ! ! DO WHILE ( TRIM( variable_chr ) /= '*** end chemistry ***' ) ! ! READ ( 13 ) cdum ! READ ( 13 ) variable_chr ! ! ENDDO ! ! END SUBROUTINE chem_skip_var_list !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine writing restart data for chemistry model input parameters ! (FK: To make restarts work, I had to comment this routine. We actually ! don't need it, since the namelist parameters are always read in, ! also in case of a restart run) !------------------------------------------------------------------------------! ! SUBROUTINE chem_write_var_list ! ! USE chem_modules ! ! USE kinds ! ! ! IMPLICIT NONE ! ! INTEGER(iwp) :: lsp !< running index for chem spcs ! ! ! ! !-- Writing out input parameters that are not part of chemistry_par namelist ! !-- (namelist parameters are anyway read in again in case of restart) ! DO lsp = 1, nvar ! WRITE ( 14 ) 'conc_pr_init_'//chem_species(lsp)%name ! WRITE ( 14 ) chem_species(lsp)%conc_pr_init ! ENDDO ! ! WRITE ( 14 ) '*** end chemistry *** ' ! ! END SUBROUTINE chem_write_var_list !------------------------------------------------------------------------------! ! ! Description: ! ------------ !> Subroutine for emission !------------------------------------------------------------------------------! SUBROUTINE chem_emissions USE chem_modules USE netcdf_data_input_mod, & ONLY: street_type_f USE surface_mod, & ONLY: surf_lsm_h IMPLICIT NONE INTEGER(iwp) :: i !< running index for grid in x-direction INTEGER(iwp) :: j !< running index for grid in y-direction INTEGER(iwp) :: m !< running index for horizontal surfaces INTEGER(iwp) :: lsp !< running index for chem spcs ! !-- Comment??? (todo) IF ( street_type_f%from_file ) THEN ! !-- Streets are lsm surfaces, hence, no usm surface treatment required DO m = 1, surf_lsm_h%ns i = surf_lsm_h%i(m) j = surf_lsm_h%j(m) IF ( street_type_f%var(j,i) >= main_street_id .AND. & street_type_f%var(j,i) < max_street_id ) THEN DO lsp = 1, nvar surf_lsm_h%cssws(lsp,m) = emiss_factor_main * surface_csflux(lsp) ENDDO ELSEIF ( street_type_f%var(j,i) >= side_street_id .AND. & street_type_f%var(j,i) < main_street_id ) THEN DO lsp = 1, nvar surf_lsm_h%cssws(lsp,m) = emiss_factor_side * surface_csflux(lsp) ENDDO ELSE surf_lsm_h%cssws(:,m) = 0.0_wp ENDIF ENDDO ENDIF END SUBROUTINE chem_emissions END MODULE chemistry_model_mod