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Last change on this file since 3848 was 3848, checked in by forkel, 6 years ago
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1	!> @file chemistry_model_mod.f90
2	!------------------------------------------------------------------------------!
3	! This file is part of the PALM model system.
4	!
5	! PALM is free software: you can redistribute it and/or modify it under the
6	! terms of the GNU General Public License as published by the Free Software
7	! Foundation, either version 3 of the License, or (at your option) any later
8	! version.
9	!
10	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY
11	! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
12	! A PARTICULAR PURPOSE. See the GNU General Public License for more details.
13	!
14	! You should have received a copy of the GNU General Public License along with
15	! PALM. If not, see <http://www.gnu.org/licenses/>.
16	!
17	! Copyright 2017-2018 Leibniz Universitaet Hannover
18	! Copyright 2017-2018 Karlsruhe Institute of Technology
19	! Copyright 2017-2018 Freie Universitaet Berlin
20	!------------------------------------------------------------------------------!
21	!
22	! Current revisions:
23	! -----------------
24	!
25	!
26	! Former revisions:
27	! -----------------
28	! $Id: chemistry_model_mod.f90 3784 2019-03-05 14:16:20Z banzhafs
29	! some formatting
30	!
31	! 3784 2019-03-05 14:16:20Z banzhafs
32	! added cs_mech to USE chem_gasphase_mod
33	!
34	! 3784 2019-03-05 14:16:20Z banzhafs
35	! renamed get_mechanismname to get_mechanism_name
36	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
37	!
38	! 3784 2019-03-05 14:16:20Z banzhafs
39	! Unused variables removed/taken care of
40	!
41	!
42	! 3784 2019-03-05 14:16:20Z forkel
43	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
44	!
45	!
46	! 3783 2019-03-05 13:23:50Z forkel
47	! Removed forgotte write statements an some unused variables (did not touch the
48	! parts related to deposition)
49	!
50	!
51	! 3780 2019-03-05 11:19:45Z forkel
52	! Removed READ from unit 10, added CALL get_mechanismname
53	!
54	!
55	! 3767 2019-02-27 08:18:02Z raasch
56	! unused variable for file index removed from rrd-subroutines parameter list
57	!
58	! 3738 2019-02-12 17:00:45Z suehring
59	! Clean-up debug prints
60	!
61	! 3737 2019-02-12 16:57:06Z suehring
62	! Enable mesoscale offline nesting for chemistry variables as well as
63	! initialization of chemistry via dynamic input file.
64	!
65	! 3719 2019-02-06 13:10:18Z kanani
66	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call
67	! to prognostic_equations for better overview
68	!
69	! 3700 2019-01-26 17:03:42Z knoop
70	! Some interface calls moved to module_interface + cleanup
71	!
72	! 3664 2019-01-09 14:00:37Z forkel
73	! Replaced misplaced location message by @todo
74	!
75	!
76	! 3654 2019-01-07 16:31:57Z suehring
77	! Disable misplaced location message
78	!
79	! 3652 2019-01-07 15:29:59Z forkel
80	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
81	!
82	!
83	! 3646 2018-12-28 17:58:49Z kanani
84	! Bugfix: use time_since_reference_point instead of simulated_time (relevant
85	! when using wall/soil spinup)
86	!
87	! 3643 2018-12-24 13:16:19Z knoop
88	! Bugfix: set found logical correct in chem_data_output_2d
89	!
90	! 3638 2018-12-20 13:18:23Z forkel
91	! Added missing conversion factor fr2ppm for qvap
92	!
93	!
94	! 3637 2018-12-20 01:51:36Z knoop
95	! Implementation of the PALM module interface
96	!
97	! 3636 2018-12-19 13:48:34Z raasch
98	! nopointer option removed
99	!
100	! 3611 2018-12-07 14:14:11Z banzhafs
101	! Minor formatting
102	!
103	! 3600 2018-12-04 13:49:07Z banzhafs
104	! Code update to comply PALM coding rules
105	! Bug fix in par_dir_diff subroutine
106	! Small fixes (corrected 'conastant', added 'Unused')
107	!
108	! 3586 2018-11-30 13:20:29Z dom_dwd_user
109	! Changed character lenth of name in species_def and photols_def to 15
110	!
111	! 3570 2018-11-27 17:44:21Z kanani
112	! resler:
113	! Break lines at 132 characters
114	!
115	! 3543 2018-11-20 17:06:15Z suehring
116	! Remove tabs
117	!
118	! 3542 2018-11-20 17:04:13Z suehring
119	! working precision added to make code Fortran 2008 conform
120	!
121	! 3458 2018-10-30 14:51:23Z kanani
122	! from chemistry branch r3443, banzhafs, basit:
123	! replace surf_lsm_h%qv1(m) by q(k,j,i) for mixing ratio in chem_depo
124	!
125	! bug fix in chem_depo: allow different surface fractions for one
126	! surface element and set lai to zero for non vegetated surfaces
127	! bug fixed in chem_data_output_2d
128	! bug fix in chem_depo subroutine
129	! added code on deposition of gases and particles
130	! removed cs_profile_name from chem_parin
131	! bug fixed in output profiles and code cleaned
132	!
133	! 3449 2018-10-29 19:36:56Z suehring
134	! additional output - merged from branch resler
135	!
136	! 3438 2018-10-28 19:31:42Z pavelkrc
137	! Add terrain-following masked output
138	!
139	! 3373 2018-10-18 15:25:56Z kanani
140	! Remove MPI_Abort, replace by message
141	!
142	! 3318 2018-10-08 11:43:01Z sward
143	! Fixed faulty syntax of message string
144	!
145	! 3298 2018-10-02 12:21:11Z kanani
146	! Add remarks (kanani)
147	! Merge with trunk, replaced cloud_physics by bulk_cloud_model 28.09.2018 forkel
148	! Subroutines header and chem_check_parameters added 25.09.2018 basit
149	! Removed chem_emission routine now declared in chem_emissions.f90 30.07.2018 ERUSSO
150	! Introduced emissions namelist parameters 30.07.2018 ERUSSO
151	!
152	! Timestep steering added in subroutine chem_integrate_ij and
153	! output of chosen solver in chem_parin added 30.07.2018 ketelsen
154	!
155	! chem_check_data_output_pr: added unit for PM compounds 20.07.2018 forkel
156	! replaced : by nzb+1:nzt for pt,q,ql (found by kk) 18.07.2018 forkel
157	! debugged restart run for chem species 06.07.2018 basit
158	! reorganized subroutines in alphabetical order. 27.06.2018 basit
159	! subroutine chem_parin updated for profile output 27.06.2018 basit
160	! Added humidity arrays to USE section and tmp_qvap in chem_integrate 26.6.2018 forkel
161	! Merged chemistry with with trunk (nzb_do and nzt_do in 3d output) 26.6.2018 forkel
162	!
163	! reorganized subroutines in alphabetical order. basit 22.06.2018
164	! subroutine chem_parin updated for profile output basit 22.06.2018
165	! subroutine chem_statistics added
166	! subroutine chem_check_data_output_pr add 21.06.2018 basit
167	! subroutine chem_data_output_mask added 20.05.2018 basit
168	! subroutine chem_data_output_2d added 20.05.2018 basit
169	! subroutine chem_statistics added 04.06.2018 basit
170	! subroutine chem_emissions: Set cssws to zero before setting values 20.03.2018 forkel
171	! subroutine chem_emissions: Introduced different conversion factors
172	! for PM and gaseous compounds 15.03.2018 forkel
173	! subroutine chem_emissions updated to take variable number of chem_spcs and
174	! emission factors. 13.03.2018 basit
175	! chem_boundary_conds_decycle improved. 05.03.2018 basit
176	! chem_boundary_conds_decycle subroutine added 21.02.2018 basit
177	! chem_init_profiles subroutines re-activated after correction 21.02.2018 basit
178	!
179	!
180	! 3293 2018-09-28 12:45:20Z forkel
181	! Modularization of all bulk cloud physics code components
182	!
183	! 3248 2018-09-14 09:42:06Z sward
184	! Minor formating changes
185	!
186	! 3246 2018-09-13 15:14:50Z sward
187	! Added error handling for input namelist via parin_fail_message
188	!
189	! 3241 2018-09-12 15:02:00Z raasch
190	! +nest_chemistry
191	!
192	! 3209 2018-08-27 16:58:37Z suehring
193	! Rename flags indicating outflow boundary conditions
194	!
195	! 3182 2018-07-27 13:36:03Z suehring
196	! Revise output of surface quantities in case of overhanging structures
197	!
198	! 3045 2018-05-28 07:55:41Z Giersch
199	! error messages revised
200	!
201	! 3014 2018-05-09 08:42:38Z maronga
202	! Bugfix: nzb_do and nzt_do were not used for 3d data output
203	!
204	! 3004 2018-04-27 12:33:25Z Giersch
205	! Comment concerning averaged data output added
206	!
207	! 2932 2018-03-26 09:39:22Z maronga
208	! renamed chemistry_par to chemistry_parameters
209	!
210	! 2894 2018-03-15 09:17:58Z Giersch
211	! Calculations of the index range of the subdomain on file which overlaps with
212	! the current subdomain are already done in read_restart_data_mod,
213	! chem_last_actions was renamed to chem_wrd_local, chem_read_restart_data was
214	! renamed to chem_rrd_local, chem_write_var_list was renamed to
215	! chem_wrd_global, chem_read_var_list was renamed to chem_rrd_global,
216	! chem_skip_var_list has been removed, variable named found has been
217	! introduced for checking if restart data was found, reading of restart strings
218	! has been moved completely to read_restart_data_mod, chem_rrd_local is already
219	! inside the overlap loop programmed in read_restart_data_mod, todo list has
220	! bees extended, redundant characters in chem_wrd_local have been removed,
221	! the marker * end chemistry * is not necessary anymore, strings and their
222	! respective lengths are written out and read now in case of restart runs to
223	! get rid of prescribed character lengths
224	!
225	! 2815 2018-02-19 11:29:57Z suehring
226	! Bugfix in restart mechanism,
227	! rename chem_tendency to chem_prognostic_equations,
228	! implement vector-optimized version of chem_prognostic_equations,
229	! some clean up (incl. todo list)
230	!
231	! 2773 2018-01-30 14:12:54Z suehring
232	! Declare variables required for nesting as public
233	!
234	! 2772 2018-01-29 13:10:35Z suehring
235	! Bugfix in string handling
236	!
237	! 2768 2018-01-24 15:38:29Z kanani
238	! Shorten lines to maximum length of 132 characters
239	!
240	! 2766 2018-01-22 17:17:47Z kanani
241	! Removed preprocessor directive __chem
242	!
243	! 2756 2018-01-16 18:11:14Z suehring
244	! Fill values in 3D output introduced.
245	!
246	! 2718 2018-01-02 08:49:38Z maronga
247	! Initial revision
248	!
249	!
250	!
251	!
252	! Authors:
253	! --------
254	! @author Renate Forkel
255	! @author Farah Kanani-Suehring
256	! @author Klaus Ketelsen
257	! @author Basit Khan
258	! @author Sabine Banzhaf
259	!
260	!
261	!------------------------------------------------------------------------------!
262	! Description:
263	! ------------
264	!> Chemistry model for PALM-4U
265	!> @todo Extend chem_species type by nspec and nvar as addititional elements (RF)
266	!> @todo Check possibility to reduce dimension of chem_species%conc from nspec to nvar (RF)
267	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
268	!> allowed to use the chemistry model in a precursor run and additionally
269	!> not using it in a main run
270	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
271	!> @todo Separate boundary conditions for each chem spcs to be implemented
272	!> @todo Currently only total concentration are calculated. Resolved, parameterized
273	!> and chemistry fluxes although partially and some completely coded but
274	!> are not operational/activated in this version. bK.
275	!> @todo slight differences in passive scalar and chem spcs when chem reactions
276	!> turned off. Need to be fixed. bK
277	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
278	!> @todo chemistry error messages
279	!
280	!------------------------------------------------------------------------------!
281
282	MODULE chemistry_model_mod
283
284	USE kinds, &
285	ONLY: iwp, wp
286
287	USE indices, &
288	ONLY: nz, nzb, nzt, nysg, nyng, nxlg, nxrg, nys, nyn, nx, nxl, nxr, ny, wall_flags_0
289
290	USE pegrid, &
291	ONLY: myid, threads_per_task
292
293	USE bulk_cloud_model_mod, &
294	ONLY: bulk_cloud_model
295
296	USE control_parameters, &
297	ONLY: bc_lr_cyc, bc_ns_cyc, dt_3d, humidity, initializing_actions, message_string, &
298	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
299	max_pr_user, timestep_scheme, use_prescribed_profile_data, ws_scheme_sca
300
301	USE arrays_3d, &
302	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
303
304	USE chem_gasphase_mod, &
305	ONLY: atol, chem_gasphase_integrate, cs_mech, get_mechanism_name, nkppctrl, &
306	nmaxfixsteps, nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
307
308	USE chem_modules
309
310	USE statistics
311
312	IMPLICIT NONE
313	PRIVATE
314	SAVE
315
316	LOGICAL :: nest_chemistry = .TRUE. !< flag for nesting mode of chemical species, independent on parent or not
317	!
318	!- Define chemical variables within chem_species
319	TYPE species_def
320	CHARACTER(LEN=15) :: name !< name of chemical species
321	CHARACTER(LEN=15) :: unit !< unit (ppm for gases, kg m^-3 for aerosol tracers)
322	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc !< concentrations of trace gases
323	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc_av !< averaged concentrations
324	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc_p !< conc at prognostic time level
325	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: tconc_m !< weighted tendency of conc for previous sub-timestep (Runge-Kutta)
326	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: cssws_av !< averaged fluxes of trace gases at surface
327	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: flux_s_cs !< 6th-order advective flux at south face of grid box of chemical species (='cs')
328	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: diss_s_cs !< artificial numerical dissipation flux at south face of grid box of chemical species
329	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: flux_l_cs !< 6th-order advective flux at left face of grid box of chemical species (='cs')
330	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: diss_l_cs !< artificial numerical dissipation flux at left face of grid box of chemical species
331	REAL(kind=wp), ALLOCATABLE, DIMENSION(:) :: conc_pr_init !< initial profile of chemical species
332	END TYPE species_def
333	!
334	!-- Define photolysis frequencies in phot_frequen
335	TYPE photols_def
336	CHARACTER(LEN=15) :: name !< name of pgotolysis frequency
337	CHARACTER(LEN=15) :: unit !< unit (1/s)
338	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: freq !< photolysis frequency
339	END TYPE photols_def
340
341
342	TYPE(species_def), ALLOCATABLE, DIMENSION(:), TARGET, PUBLIC :: chem_species
343	TYPE(photols_def), ALLOCATABLE, DIMENSION(:), TARGET, PUBLIC :: phot_frequen
344
345	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1 !< pointer for swapping of timelevels for conc
346	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2 !< pointer for swapping of timelevels for conc
347	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3 !< pointer for swapping of timelevels for conc
348	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av !< averaged concentrations of chemical species
349	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1 !< pointer for phtolysis frequncies
350	!< (only 1 timelevel required)
351	INTEGER, DIMENSION(nkppctrl) :: icntrl !< 20 integer parameters for fine tuning KPP code
352	!< (e.g. solver type)
353	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< 20 real parameters for fine tuning of KPP code
354	!< (e.g starting internal timestep of solver)
355	!
356	!-- Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
357	!-- approproate for chemicals compounds since they may accumulate too much.
358	!-- If no proper boundary conditions from a DYNAMIC input file are available,
359	!-- de-cycling applies the initial profiles at the inflow boundaries for
360	!-- Dirichlet boundary conditions
361	LOGICAL :: decycle_chem_lr = .FALSE. !< switch for setting decycling in left-right direction
362	LOGICAL :: decycle_chem_ns = .FALSE. !< switch for setting decycling in south-norht direction
363	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
364	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
365	!< Decycling method at horizontal boundaries,
366	!< 1=left, 2=right, 3=south, 4=north
367	!< dirichlet = initial size distribution and
368	!< chemical composition set for the ghost and
369	!< first three layers
370	!< neumann = zero gradient
371
372	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
373	CHARACTER(10), PUBLIC :: photolysis_scheme
374	!< 'constant',
375	!< 'simple' (Simple parameterisation from MCM, Saunders et al., 2003, Atmos. Chem. Phys., 3, 161-180
376	!< 'fastj' (Wild et al., 2000, J. Atmos. Chem., 37, 245-282) STILL NOT IMPLEMENTED
377
378
379	!
380	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
381	!
382	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
383	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
384	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
385	!
386	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
387	INTEGER(iwp) :: ilu_grass = 1
388	INTEGER(iwp) :: ilu_arable = 2
389	INTEGER(iwp) :: ilu_permanent_crops = 3
390	INTEGER(iwp) :: ilu_coniferous_forest = 4
391	INTEGER(iwp) :: ilu_deciduous_forest = 5
392	INTEGER(iwp) :: ilu_water_sea = 6
393	INTEGER(iwp) :: ilu_urban = 7
394	INTEGER(iwp) :: ilu_other = 8
395	INTEGER(iwp) :: ilu_desert = 9
396	INTEGER(iwp) :: ilu_ice = 10
397	INTEGER(iwp) :: ilu_savanna = 11
398	INTEGER(iwp) :: ilu_tropical_forest = 12
399	INTEGER(iwp) :: ilu_water_inland = 13
400	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
401	INTEGER(iwp) :: ilu_semi_natural_veg = 15
402
403	!
404	!-- NH3/SO2 ratio regimes:
405	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
406	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
407	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
408	!
409	!-- Default:
410	INTEGER, PARAMETER :: iratns_default = iratns_low
411	!
412	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
413	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
414	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
415	!
416	!-- Set temperatures per land use for f_temp
417	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
418	12.0, 0.0, -999., 12.0, 8.0/)
419	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
420	26.0, 20.0, -999., 26.0, 24.0 /)
421	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
422	40.0, 35.0, -999., 40.0, 39.0 /)
423	!
424	!-- Set f_min:
425	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: f_min = (/ 0.01, 0.01, 0.01, 0.1, 0.1, -999., -999., 0.01, -999., -999., 0.01, &
426	0.1, -999., 0.01, 0.04/)
427
428	!
429	!-- Set maximal conductance (m/s)
430	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
431	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
432	270., 150., -999., 300., 422./)/41000.
433	!
434	!-- Set max, min for vapour pressure deficit vpd
435	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_max = (/1.3, 0.9, 0.9, 0.5, 1.0, -999., -999., 1.3, -999., -999., 1.3, &
436	1.0, -999., 0.9, 2.8/)
437	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_min = (/3.0, 2.8, 2.8, 3.0, 3.25, -999., -999., 3.0, -999., -999., 3.0, &
438	3.25, -999., 2.8, 4.5/)
439
440	PUBLIC nest_chemistry
441	PUBLIC nreact
442	PUBLIC nspec !< number of gas phase chemical species including constant compound (e.g. N2)
443	PUBLIC nvar !< number of variable gas phase chemical species (nvar <= nspec)
444	PUBLIC photols_def !< type defining phot_frequen
445	PUBLIC species_def !< type defining chem_species
446	PUBLIC spc_names !< names of gas phase chemical species (come from KPP) (come from KPP)
447	PUBLIC spec_conc_2
448	!
449	!-- Interface section
450	INTERFACE chem_3d_data_averaging
451	MODULE PROCEDURE chem_3d_data_averaging
452	END INTERFACE chem_3d_data_averaging
453
454	INTERFACE chem_boundary_conds
455	MODULE PROCEDURE chem_boundary_conds
456	MODULE PROCEDURE chem_boundary_conds_decycle
457	END INTERFACE chem_boundary_conds
458
459	INTERFACE chem_check_data_output
460	MODULE PROCEDURE chem_check_data_output
461	END INTERFACE chem_check_data_output
462
463	INTERFACE chem_data_output_2d
464	MODULE PROCEDURE chem_data_output_2d
465	END INTERFACE chem_data_output_2d
466
467	INTERFACE chem_data_output_3d
468	MODULE PROCEDURE chem_data_output_3d
469	END INTERFACE chem_data_output_3d
470
471	INTERFACE chem_data_output_mask
472	MODULE PROCEDURE chem_data_output_mask
473	END INTERFACE chem_data_output_mask
474
475	INTERFACE chem_check_data_output_pr
476	MODULE PROCEDURE chem_check_data_output_pr
477	END INTERFACE chem_check_data_output_pr
478
479	INTERFACE chem_check_parameters
480	MODULE PROCEDURE chem_check_parameters
481	END INTERFACE chem_check_parameters
482
483	INTERFACE chem_define_netcdf_grid
484	MODULE PROCEDURE chem_define_netcdf_grid
485	END INTERFACE chem_define_netcdf_grid
486
487	INTERFACE chem_header
488	MODULE PROCEDURE chem_header
489	END INTERFACE chem_header
490
491	INTERFACE chem_init_arrays
492	MODULE PROCEDURE chem_init_arrays
493	END INTERFACE chem_init_arrays
494
495	INTERFACE chem_init
496	MODULE PROCEDURE chem_init
497	END INTERFACE chem_init
498
499	INTERFACE chem_init_profiles
500	MODULE PROCEDURE chem_init_profiles
501	END INTERFACE chem_init_profiles
502
503	INTERFACE chem_integrate
504	MODULE PROCEDURE chem_integrate_ij
505	END INTERFACE chem_integrate
506
507	INTERFACE chem_parin
508	MODULE PROCEDURE chem_parin
509	END INTERFACE chem_parin
510
511	INTERFACE chem_prognostic_equations
512	MODULE PROCEDURE chem_prognostic_equations
513	MODULE PROCEDURE chem_prognostic_equations_ij
514	END INTERFACE chem_prognostic_equations
515
516	INTERFACE chem_rrd_local
517	MODULE PROCEDURE chem_rrd_local
518	END INTERFACE chem_rrd_local
519
520	INTERFACE chem_statistics
521	MODULE PROCEDURE chem_statistics
522	END INTERFACE chem_statistics
523
524	INTERFACE chem_swap_timelevel
525	MODULE PROCEDURE chem_swap_timelevel
526	END INTERFACE chem_swap_timelevel
527
528	INTERFACE chem_wrd_local
529	MODULE PROCEDURE chem_wrd_local
530	END INTERFACE chem_wrd_local
531
532	INTERFACE chem_depo
533	MODULE PROCEDURE chem_depo
534	END INTERFACE chem_depo
535
536	INTERFACE drydepos_gas_depac
537	MODULE PROCEDURE drydepos_gas_depac
538	END INTERFACE drydepos_gas_depac
539
540	INTERFACE rc_special
541	MODULE PROCEDURE rc_special
542	END INTERFACE rc_special
543
544	INTERFACE rc_gw
545	MODULE PROCEDURE rc_gw
546	END INTERFACE rc_gw
547
548	INTERFACE rw_so2
549	MODULE PROCEDURE rw_so2
550	END INTERFACE rw_so2
551
552	INTERFACE rw_nh3_sutton
553	MODULE PROCEDURE rw_nh3_sutton
554	END INTERFACE rw_nh3_sutton
555
556	INTERFACE rw_constant
557	MODULE PROCEDURE rw_constant
558	END INTERFACE rw_constant
559
560	INTERFACE rc_gstom
561	MODULE PROCEDURE rc_gstom
562	END INTERFACE rc_gstom
563
564	INTERFACE rc_gstom_emb
565	MODULE PROCEDURE rc_gstom_emb
566	END INTERFACE rc_gstom_emb
567
568	INTERFACE par_dir_diff
569	MODULE PROCEDURE par_dir_diff
570	END INTERFACE par_dir_diff
571
572	INTERFACE rc_get_vpd
573	MODULE PROCEDURE rc_get_vpd
574	END INTERFACE rc_get_vpd
575
576	INTERFACE rc_gsoil_eff
577	MODULE PROCEDURE rc_gsoil_eff
578	END INTERFACE rc_gsoil_eff
579
580	INTERFACE rc_rinc
581	MODULE PROCEDURE rc_rinc
582	END INTERFACE rc_rinc
583
584	INTERFACE rc_rctot
585	MODULE PROCEDURE rc_rctot
586	END INTERFACE rc_rctot
587
588	! INTERFACE rc_comp_point_rc_eff
589	! MODULE PROCEDURE rc_comp_point_rc_eff
590	! END INTERFACE rc_comp_point_rc_eff
591
592	INTERFACE drydepo_aero_zhang_vd
593	MODULE PROCEDURE drydepo_aero_zhang_vd
594	END INTERFACE drydepo_aero_zhang_vd
595
596	INTERFACE get_rb_cell
597	MODULE PROCEDURE get_rb_cell
598	END INTERFACE get_rb_cell
599
600
601
602	PUBLIC chem_3d_data_averaging, chem_boundary_conds, chem_check_data_output, &
603	chem_check_data_output_pr, chem_check_parameters, &
604	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
605	chem_define_netcdf_grid, chem_header, chem_init, chem_init_arrays, &
606	chem_init_profiles, chem_integrate, chem_parin, &
607	chem_prognostic_equations, chem_rrd_local, &
608	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo
609
610	CONTAINS
611
612
613	!------------------------------------------------------------------------------!
614	! Description:
615	! ------------
616	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
617	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
618	!> the allocation is required (in any mode). Attention: If you just specify an
619	!> averaged output quantity in the _p3dr file during restarts the first output
620	!> includes the time between the beginning of the restart run and the first
621	!> output time (not necessarily the whole averaging_interval you have
622	!> specified in your _p3d/_p3dr file )
623	!------------------------------------------------------------------------------!
624	SUBROUTINE chem_3d_data_averaging( mode, variable )
625
626	USE control_parameters
627
628	USE indices
629
630	USE kinds
631
632	USE surface_mod, &
633	ONLY: surf_def_h, surf_lsm_h, surf_usm_h
634
635	IMPLICIT NONE
636
637	CHARACTER (LEN=*) :: mode !<
638	CHARACTER (LEN=*) :: variable !<
639
640	LOGICAL :: match_def !< flag indicating default-type surface
641	LOGICAL :: match_lsm !< flag indicating natural-type surface
642	LOGICAL :: match_usm !< flag indicating urban-type surface
643
644	INTEGER(iwp) :: i !< grid index x direction
645	INTEGER(iwp) :: j !< grid index y direction
646	INTEGER(iwp) :: k !< grid index z direction
647	INTEGER(iwp) :: m !< running index surface type
648	INTEGER(iwp) :: lsp !< running index for chem spcs
649
650	IF ( (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_') ) THEN
651
652	IF ( mode == 'allocate' ) THEN
653
654	DO lsp = 1, nspec
655	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
656	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
657	chem_species(lsp)%conc_av = 0.0_wp
658	ENDIF
659	ENDDO
660
661	ELSEIF ( mode == 'sum' ) THEN
662
663	DO lsp = 1, nspec
664	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
665	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
666	DO i = nxlg, nxrg
667	DO j = nysg, nyng
668	DO k = nzb, nzt+1
669	chem_species(lsp)%conc_av(k,j,i) = &
670	chem_species(lsp)%conc_av(k,j,i) + &
671	chem_species(lsp)%conc(k,j,i)
672	ENDDO
673	ENDDO
674	ENDDO
675	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
676	DO i = nxl, nxr
677	DO j = nys, nyn
678	match_def = surf_def_h(0)%start_index(j,i) <= &
679	surf_def_h(0)%end_index(j,i)
680	match_lsm = surf_lsm_h%start_index(j,i) <= &
681	surf_lsm_h%end_index(j,i)
682	match_usm = surf_usm_h%start_index(j,i) <= &
683	surf_usm_h%end_index(j,i)
684
685	IF ( match_def ) THEN
686	m = surf_def_h(0)%end_index(j,i)
687	chem_species(lsp)%cssws_av(j,i) = &
688	chem_species(lsp)%cssws_av(j,i) + &
689	surf_def_h(0)%cssws(lsp,m)
690	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
691	m = surf_lsm_h%end_index(j,i)
692	chem_species(lsp)%cssws_av(j,i) = &
693	chem_species(lsp)%cssws_av(j,i) + &
694	surf_lsm_h%cssws(lsp,m)
695	ELSEIF ( match_usm ) THEN
696	m = surf_usm_h%end_index(j,i)
697	chem_species(lsp)%cssws_av(j,i) = &
698	chem_species(lsp)%cssws_av(j,i) + &
699	surf_usm_h%cssws(lsp,m)
700	ENDIF
701	ENDDO
702	ENDDO
703	ENDIF
704	ENDDO
705
706	ELSEIF ( mode == 'average' ) THEN
707
708	DO lsp = 1, nspec
709	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
710	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
711	DO i = nxlg, nxrg
712	DO j = nysg, nyng
713	DO k = nzb, nzt+1
714	chem_species(lsp)%conc_av(k,j,i) = &
715	chem_species(lsp)%conc_av(k,j,i) / &
716	REAL( average_count_3d, KIND=wp )
717	ENDDO
718	ENDDO
719	ENDDO
720
721	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
722	DO i = nxlg, nxrg
723	DO j = nysg, nyng
724	chem_species(lsp)%cssws_av(j,i) = &
725	chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
726	ENDDO
727	ENDDO
728	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
729	ENDIF
730	ENDDO
731	ENDIF
732
733	ENDIF
734
735	END SUBROUTINE chem_3d_data_averaging
736
737
738	!------------------------------------------------------------------------------!
739	! Description:
740	! ------------
741	!> Subroutine to initialize and set all boundary conditions for chemical species
742	!------------------------------------------------------------------------------!
743	SUBROUTINE chem_boundary_conds( mode )
744
745	USE control_parameters, &
746	ONLY: bc_radiation_l, bc_radiation_n, bc_radiation_r, bc_radiation_s
747
748	USE indices, &
749	ONLY: nxl, nxr, nzt
750
751	USE arrays_3d, &
752	ONLY: dzu
753
754	USE surface_mod, &
755	ONLY: bc_h
756
757	CHARACTER (LEN=*), INTENT(IN) :: mode
758	INTEGER(iwp) :: i !< grid index x direction.
759	INTEGER(iwp) :: j !< grid index y direction.
760	INTEGER(iwp) :: k !< grid index z direction.
761	INTEGER(iwp) :: kb !< variable to set respective boundary value, depends on facing.
762	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
763	INTEGER(iwp) :: m !< running index surface elements.
764	INTEGER(iwp) :: lsp !< running index for chem spcs.
765
766
767	SELECT CASE ( TRIM( mode ) )
768	CASE ( 'init' )
769
770	IF ( bc_cs_b == 'dirichlet' ) THEN
771	ibc_cs_b = 0
772	ELSEIF ( bc_cs_b == 'neumann' ) THEN
773	ibc_cs_b = 1
774	ELSE
775	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
776	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 )
777	ENDIF
778	!
779	!-- Set Integer flags and check for possible erroneous settings for top
780	!-- boundary condition.
781	IF ( bc_cs_t == 'dirichlet' ) THEN
782	ibc_cs_t = 0
783	ELSEIF ( bc_cs_t == 'neumann' ) THEN
784	ibc_cs_t = 1
785	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
786	ibc_cs_t = 2
787	ELSEIF ( bc_cs_t == 'nested' ) THEN
788	ibc_cs_t = 3
789	ELSE
790	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
791	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
792	ENDIF
793
794	CASE ( 'set_bc_bottomtop' )
795	!
796	!-- Bottom boundary condtions for chemical species
797	DO lsp = 1, nspec
798	IF ( ibc_cs_b == 0 ) THEN
799	DO l = 0, 1
800	!
801	!-- Set index kb: For upward-facing surfaces (l=0), kb=-1, i.e.
802	!-- the chem_species(nspec)%conc_p value at the topography top (k-1)
803	!-- is set; for downward-facing surfaces (l=1), kb=1, i.e. the
804	!-- value at the topography bottom (k+1) is set.
805
806	kb = MERGE( -1, 1, l == 0 )
807	!$OMP PARALLEL DO PRIVATE( i, j, k )
808	DO m = 1, bc_h(l)%ns
809	i = bc_h(l)%i(m)
810	j = bc_h(l)%j(m)
811	k = bc_h(l)%k(m)
812	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc(k+kb,j,i)
813	ENDDO
814	ENDDO
815
816	ELSEIF ( ibc_cs_b == 1 ) THEN
817	!
818	!-- in boundary_conds there is som extra loop over m here for passive tracer
819	DO l = 0, 1
820	kb = MERGE( -1, 1, l == 0 )
821	!$OMP PARALLEL DO PRIVATE( i, j, k )
822	DO m = 1, bc_h(l)%ns
823	i = bc_h(l)%i(m)
824	j = bc_h(l)%j(m)
825	k = bc_h(l)%k(m)
826	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc_p(k,j,i)
827
828	ENDDO
829	ENDDO
830	ENDIF
831	ENDDO ! end lsp loop
832	!
833	!-- Top boundary conditions for chemical species - Should this not be done for all species?
834	IF ( ibc_cs_t == 0 ) THEN
835	DO lsp = 1, nspec
836	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
837	ENDDO
838	ELSEIF ( ibc_cs_t == 1 ) THEN
839	DO lsp = 1, nspec
840	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
841	ENDDO
842	ELSEIF ( ibc_cs_t == 2 ) THEN
843	DO lsp = 1, nspec
844	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
845	ENDDO
846	ENDIF
847
848	CASE ( 'set_bc_lateral' )
849	!
850	!-- Lateral boundary conditions for chem species at inflow boundary
851	!-- are automatically set when chem_species concentration is
852	!-- initialized. The initially set value at the inflow boundary is not
853	!-- touched during time integration, hence, this boundary value remains
854	!-- at a constant value, which is the concentration that flows into the
855	!-- domain.
856	!-- Lateral boundary conditions for chem species at outflow boundary
857
858	IF ( bc_radiation_s ) THEN
859	DO lsp = 1, nspec
860	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
861	ENDDO
862	ELSEIF ( bc_radiation_n ) THEN
863	DO lsp = 1, nspec
864	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
865	ENDDO
866	ELSEIF ( bc_radiation_l ) THEN
867	DO lsp = 1, nspec
868	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
869	ENDDO
870	ELSEIF ( bc_radiation_r ) THEN
871	DO lsp = 1, nspec
872	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
873	ENDDO
874	ENDIF
875
876	END SELECT
877
878	END SUBROUTINE chem_boundary_conds
879
880
881	!------------------------------------------------------------------------------!
882	! Description:
883	! ------------
884	!> Boundary conditions for prognostic variables in chemistry: decycling in the
885	!> x-direction
886	!------------------------------------------------------------------------------!
887	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
888	!
889	!-- Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
890	!-- approproate for chemicals compounds since they may accumulate too much.
891	!-- If no proper boundary conditions from a DYNAMIC input file are available,
892	!-- de-cycling applies the initial profiles at the inflow boundaries for
893	!-- Dirichlet boundary conditions
894
895	IMPLICIT NONE
896	INTEGER(iwp) :: boundary !<
897	INTEGER(iwp) :: ee !<
898	INTEGER(iwp) :: copied !<
899	INTEGER(iwp) :: i !<
900	INTEGER(iwp) :: j !<
901	INTEGER(iwp) :: k !<
902	INTEGER(iwp) :: ss !<
903	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
904	REAL(wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: cs_3d
905	REAL(wp) :: flag !< flag to mask topography grid points
906
907	flag = 0.0_wp
908	!
909	!-- Left and right boundaries
910	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
911
912	DO boundary = 1, 2
913
914	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
915	!
916	!-- Initial profile is copied to ghost and first three layers
917	ss = 1
918	ee = 0
919	IF ( boundary == 1 .AND. nxl == 0 ) THEN
920	ss = nxlg
921	ee = nxl+2
922	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
923	ss = nxr-2
924	ee = nxrg
925	ENDIF
926
927	DO i = ss, ee
928	DO j = nysg, nyng
929	DO k = nzb+1, nzt
930	flag = MERGE( 1.0_wp, 0.0_wp, &
931	BTEST( wall_flags_0(k,j,i), 0 ) )
932	cs_3d(k,j,i) = cs_pr_init(k) * flag
933	ENDDO
934	ENDDO
935	ENDDO
936
937	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
938	!
939	!-- The value at the boundary is copied to the ghost layers to simulate
940	!-- an outlet with zero gradient
941	ss = 1
942	ee = 0
943	IF ( boundary == 1 .AND. nxl == 0 ) THEN
944	ss = nxlg
945	ee = nxl-1
946	copied = nxl
947	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
948	ss = nxr+1
949	ee = nxrg
950	copied = nxr
951	ENDIF
952
953	DO i = ss, ee
954	DO j = nysg, nyng
955	DO k = nzb+1, nzt
956	flag = MERGE( 1.0_wp, 0.0_wp, &
957	BTEST( wall_flags_0(k,j,i), 0 ) )
958	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
959	ENDDO
960	ENDDO
961	ENDDO
962
963	ELSE
964	WRITE(message_string,*) &
965	'unknown decycling method: decycle_method (', &
966	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
967	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
968	1, 2, 0, 6, 0 )
969	ENDIF
970	ENDDO
971	ENDIF
972	!
973	!-- South and north boundaries
974	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
975
976	DO boundary = 3, 4
977
978	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
979	!
980	!-- Initial profile is copied to ghost and first three layers
981	ss = 1
982	ee = 0
983	IF ( boundary == 3 .AND. nys == 0 ) THEN
984	ss = nysg
985	ee = nys+2
986	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
987	ss = nyn-2
988	ee = nyng
989	ENDIF
990
991	DO i = nxlg, nxrg
992	DO j = ss, ee
993	DO k = nzb+1, nzt
994	flag = MERGE( 1.0_wp, 0.0_wp, &
995	BTEST( wall_flags_0(k,j,i), 0 ) )
996	cs_3d(k,j,i) = cs_pr_init(k) * flag
997	ENDDO
998	ENDDO
999	ENDDO
1000
1001
1002	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
1003	!
1004	!-- The value at the boundary is copied to the ghost layers to simulate
1005	!-- an outlet with zero gradient
1006	ss = 1
1007	ee = 0
1008	IF ( boundary == 3 .AND. nys == 0 ) THEN
1009	ss = nysg
1010	ee = nys-1
1011	copied = nys
1012	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1013	ss = nyn+1
1014	ee = nyng
1015	copied = nyn
1016	ENDIF
1017
1018	DO i = nxlg, nxrg
1019	DO j = ss, ee
1020	DO k = nzb+1, nzt
1021	flag = MERGE( 1.0_wp, 0.0_wp, &
1022	BTEST( wall_flags_0(k,j,i), 0 ) )
1023	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
1024	ENDDO
1025	ENDDO
1026	ENDDO
1027
1028	ELSE
1029	WRITE(message_string,*) &
1030	'unknown decycling method: decycle_method (', &
1031	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1032	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
1033	1, 2, 0, 6, 0 )
1034	ENDIF
1035	ENDDO
1036	ENDIF
1037	END SUBROUTINE chem_boundary_conds_decycle
1038
1039
1040	!------------------------------------------------------------------------------!
1041	! Description:
1042	! ------------
1043	!> Subroutine for checking data output for chemical species
1044	!------------------------------------------------------------------------------!
1045	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1046
1047	IMPLICIT NONE
1048
1049	CHARACTER (LEN=*) :: unit !<
1050	CHARACTER (LEN=*) :: var !<
1051
1052	INTEGER(iwp) :: i
1053	INTEGER(iwp) :: lsp
1054	INTEGER(iwp) :: ilen
1055	INTEGER(iwp) :: k
1056
1057	CHARACTER(LEN=16) :: spec_name
1058
1059	!
1060	!-- Next statement is to avoid compiler warnings about unused variables
1061	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1062
1063	unit = 'illegal'
1064
1065	spec_name = TRIM( var(4:) ) !< var 1:3 is 'kc_' or 'em_'.
1066
1067	IF ( TRIM( var(1:3) ) == 'em_' ) THEN
1068	DO lsp=1,nspec
1069	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1070	unit = 'mol m-2 s-1'
1071	ENDIF
1072	!
1073	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1074	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1075	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1076	IF (spec_name(1:2) == 'PM') THEN
1077	unit = 'kg m-2 s-1'
1078	ENDIF
1079	ENDDO
1080
1081	ELSE
1082
1083	DO lsp=1,nspec
1084	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1085	unit = 'ppm'
1086	ENDIF
1087	!
1088	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1089	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1090	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1091	IF (spec_name(1:2) == 'PM') THEN
1092	unit = 'kg m-3'
1093	ENDIF
1094	ENDDO
1095
1096	DO lsp=1,nphot
1097	IF (TRIM( spec_name ) == TRIM( phot_frequen(lsp)%name ) ) THEN
1098	unit = 'sec-1'
1099	ENDIF
1100	ENDDO
1101	ENDIF
1102
1103
1104	RETURN
1105	END SUBROUTINE chem_check_data_output
1106
1107
1108	!------------------------------------------------------------------------------!
1109	! Description:
1110	! ------------
1111	!> Subroutine for checking data output of profiles for chemistry model
1112	!------------------------------------------------------------------------------!
1113	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1114
1115	USE arrays_3d
1116	USE control_parameters, &
1117	ONLY: air_chemistry, data_output_pr, message_string
1118	USE indices
1119	USE profil_parameter
1120	USE statistics
1121
1122
1123	IMPLICIT NONE
1124
1125	CHARACTER (LEN=*) :: unit !<
1126	CHARACTER (LEN=*) :: variable !<
1127	CHARACTER (LEN=*) :: dopr_unit
1128	CHARACTER (LEN=16) :: spec_name
1129
1130	INTEGER(iwp) :: var_count, lsp !<
1131
1132
1133	spec_name = TRIM( variable(4:) )
1134
1135	IF ( .NOT. air_chemistry ) THEN
1136	message_string = 'data_output_pr = ' // &
1137	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1138	'lemented for air_chemistry = .FALSE.'
1139	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1140
1141	ELSE
1142	DO lsp = 1, nspec
1143	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1144	cs_pr_count = cs_pr_count+1
1145	cs_pr_index(cs_pr_count) = lsp
1146	dopr_index(var_count) = pr_palm+cs_pr_count
1147	dopr_unit = 'ppm'
1148	IF (spec_name(1:2) == 'PM') THEN
1149	dopr_unit = 'kg m-3'
1150	ENDIF
1151	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1152	unit = dopr_unit
1153	ENDIF
1154	ENDDO
1155	ENDIF
1156
1157	END SUBROUTINE chem_check_data_output_pr
1158
1159
1160	!------------------------------------------------------------------------------!
1161	! Description:
1162	! ------------
1163	!> Check parameters routine for chemistry_model_mod
1164	!------------------------------------------------------------------------------!
1165	SUBROUTINE chem_check_parameters
1166
1167	IMPLICIT NONE
1168
1169	LOGICAL :: found
1170	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1171	INTEGER (iwp) :: lsp !< running index for chem spcs.
1172	!
1173	!-- check for chemical reactions status
1174	IF ( chem_gasphase_on ) THEN
1175	message_string = 'Chemical reactions: ON'
1176	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1177	ELSEIF ( .NOT. (chem_gasphase_on) ) THEN
1178	message_string = 'Chemical reactions: OFF'
1179	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1180	ENDIF
1181	!
1182	!-- check for chemistry time-step
1183	IF ( call_chem_at_all_substeps ) THEN
1184	message_string = 'Chemistry is calculated at all meteorology time-step'
1185	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1186	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1187	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1188	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1189	ENDIF
1190	!
1191	!-- check for photolysis scheme
1192	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1193	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1194	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1195	ENDIF
1196	!
1197	!-- check for decycling of chem species
1198	IF ( (.NOT. any(decycle_method == 'neumann') ) .AND. (.NOT. any(decycle_method == 'dirichlet') ) ) THEN
1199	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1200	// 'dirichlet &available for decycling chemical species '
1201	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1202	ENDIF
1203	!
1204	!-- check for chemical mechanism used
1205	CALL get_mechanism_name
1206	IF ( chem_mechanism /= TRIM( cs_mech ) ) THEN
1207	message_string = 'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1208	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1209	ENDIF
1210	!
1211	!-- chem_check_parameters is called before the array chem_species is allocated!
1212	!-- temporary switch of this part of the check
1213	! RETURN !bK commented
1214
1215	CALL chem_init_internal
1216	!
1217	!-- check for initial chem species input
1218	lsp_usr = 1
1219	lsp = 1
1220	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1221	found = .FALSE.
1222	DO lsp = 1, nvar
1223	IF ( TRIM( cs_name (lsp_usr) ) == TRIM( chem_species(lsp)%name) ) THEN
1224	found = .TRUE.
1225	EXIT
1226	ENDIF
1227	ENDDO
1228	IF ( .NOT. found ) THEN
1229	message_string = 'Unused/incorrect input for initial surface value: ' // &
1230	TRIM( cs_name(lsp_usr) )
1231	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1232	ENDIF
1233	lsp_usr = lsp_usr + 1
1234	ENDDO
1235	!
1236	!-- check for surface emission flux chem species
1237	lsp_usr = 1
1238	lsp = 1
1239	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1240	found = .FALSE.
1241	DO lsp = 1, nvar
1242	IF ( TRIM( surface_csflux_name (lsp_usr) ) == TRIM( chem_species(lsp)%name ) ) THEN
1243	found = .TRUE.
1244	EXIT
1245	ENDIF
1246	ENDDO
1247	IF ( .NOT. found ) THEN
1248	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1249	// TRIM( surface_csflux_name(lsp_usr) )
1250	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1251	ENDIF
1252	lsp_usr = lsp_usr + 1
1253	ENDDO
1254
1255	END SUBROUTINE chem_check_parameters
1256
1257
1258	!------------------------------------------------------------------------------!
1259	! Description:
1260	! ------------
1261	!> Subroutine defining 2D output variables for chemical species
1262	!> @todo: Remove "mode" from argument list, not used.
1263	!------------------------------------------------------------------------------!
1264	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1265	two_d, nzb_do, nzt_do, fill_value )
1266
1267	USE indices
1268
1269	USE kinds
1270
1271	IMPLICIT NONE
1272
1273	CHARACTER (LEN=*) :: grid !<
1274	CHARACTER (LEN=*) :: mode !<
1275	CHARACTER (LEN=*) :: variable !<
1276	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1277	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1278	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1279	LOGICAL :: found !<
1280	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1281	REAL(wp) :: fill_value
1282	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1283
1284	!
1285	!-- local variables.
1286	CHARACTER(LEN=16) :: spec_name
1287	INTEGER(iwp) :: lsp
1288	INTEGER(iwp) :: i !< grid index along x-direction
1289	INTEGER(iwp) :: j !< grid index along y-direction
1290	INTEGER(iwp) :: k !< grid index along z-direction
1291	INTEGER(iwp) :: char_len !< length of a character string
1292	!
1293	!-- Next statement is to avoid compiler warnings about unused variables
1294	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1295
1296	found = .FALSE.
1297	char_len = LEN_TRIM( variable )
1298
1299	spec_name = TRIM( variable(4:char_len-3) )
1300
1301	DO lsp=1,nspec
1302	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) .AND. &
1303	( (variable(char_len-2:) == '_xy') .OR. &
1304	(variable(char_len-2:) == '_xz') .OR. &
1305	(variable(char_len-2:) == '_yz') ) ) THEN
1306	!
1307	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1308	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1309	! TRIM( chem_species(lsp)%name )
1310	IF (av == 0) THEN
1311	DO i = nxl, nxr
1312	DO j = nys, nyn
1313	DO k = nzb_do, nzt_do
1314	local_pf(i,j,k) = MERGE( &
1315	chem_species(lsp)%conc(k,j,i), &
1316	REAL( fill_value, KIND = wp ), &
1317	BTEST( wall_flags_0(k,j,i), 0 ) )
1318	ENDDO
1319	ENDDO
1320	ENDDO
1321
1322	ELSE
1323	DO i = nxl, nxr
1324	DO j = nys, nyn
1325	DO k = nzb_do, nzt_do
1326	local_pf(i,j,k) = MERGE( &
1327	chem_species(lsp)%conc_av(k,j,i), &
1328	REAL( fill_value, KIND = wp ), &
1329	BTEST( wall_flags_0(k,j,i), 0 ) )
1330	ENDDO
1331	ENDDO
1332	ENDDO
1333	ENDIF
1334	grid = 'zu'
1335	found = .TRUE.
1336	ENDIF
1337	ENDDO
1338
1339	RETURN
1340
1341	END SUBROUTINE chem_data_output_2d
1342
1343
1344	!------------------------------------------------------------------------------!
1345	! Description:
1346	! ------------
1347	!> Subroutine defining 3D output variables for chemical species
1348	!------------------------------------------------------------------------------!
1349	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1350
1351	USE indices
1352
1353	USE kinds
1354
1355	USE surface_mod
1356
1357
1358	IMPLICIT NONE
1359
1360	CHARACTER (LEN=*) :: variable !<
1361	INTEGER(iwp) :: av !<
1362	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1363	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1364
1365	LOGICAL :: found !<
1366
1367	REAL(wp) :: fill_value !<
1368	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1369	!
1370	!-- local variables
1371	CHARACTER(LEN=16) :: spec_name
1372	INTEGER(iwp) :: i
1373	INTEGER(iwp) :: j
1374	INTEGER(iwp) :: k
1375	INTEGER(iwp) :: m !< running indices for surfaces
1376	INTEGER(iwp) :: l
1377	INTEGER(iwp) :: lsp !< running index for chem spcs
1378
1379
1380	found = .FALSE.
1381	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1382	RETURN
1383	ENDIF
1384
1385	spec_name = TRIM( variable(4:) )
1386
1387	IF ( variable(1:3) == 'em_' ) THEN
1388
1389	local_pf = 0.0_wp
1390
1391	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1392	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1393	!
1394	!-- no average for now
1395	DO m = 1, surf_usm_h%ns
1396	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1397	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1398	ENDDO
1399	DO m = 1, surf_lsm_h%ns
1400	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1401	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1402	ENDDO
1403	DO l = 0, 3
1404	DO m = 1, surf_usm_v(l)%ns
1405	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1406	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) + surf_usm_v(l)%cssws(lsp,m)
1407	ENDDO
1408	DO m = 1, surf_lsm_v(l)%ns
1409	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1410	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) + surf_lsm_v(l)%cssws(lsp,m)
1411	ENDDO
1412	ENDDO
1413	found = .TRUE.
1414	ENDIF
1415	ENDDO
1416	ELSE
1417	DO lsp = 1, nspec
1418	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1419	!
1420	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1421	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1422	! TRIM( chem_species(lsp)%name )
1423	IF (av == 0) THEN
1424	DO i = nxl, nxr
1425	DO j = nys, nyn
1426	DO k = nzb_do, nzt_do
1427	local_pf(i,j,k) = MERGE( &
1428	chem_species(lsp)%conc(k,j,i), &
1429	REAL( fill_value, KIND = wp ), &
1430	BTEST( wall_flags_0(k,j,i), 0 ) )
1431	ENDDO
1432	ENDDO
1433	ENDDO
1434
1435	ELSE
1436
1437	DO i = nxl, nxr
1438	DO j = nys, nyn
1439	DO k = nzb_do, nzt_do
1440	local_pf(i,j,k) = MERGE( &
1441	chem_species(lsp)%conc_av(k,j,i),&
1442	REAL( fill_value, KIND = wp ), &
1443	BTEST( wall_flags_0(k,j,i), 0 ) )
1444	ENDDO
1445	ENDDO
1446	ENDDO
1447	ENDIF
1448	found = .TRUE.
1449	ENDIF
1450	ENDDO
1451	ENDIF
1452
1453	RETURN
1454
1455	END SUBROUTINE chem_data_output_3d
1456
1457
1458	!------------------------------------------------------------------------------!
1459	! Description:
1460	! ------------
1461	!> Subroutine defining mask output variables for chemical species
1462	!------------------------------------------------------------------------------!
1463	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf )
1464
1465	USE control_parameters
1466	USE indices
1467	USE kinds
1468	USE surface_mod, &
1469	ONLY: get_topography_top_index_ji
1470
1471	IMPLICIT NONE
1472
1473	CHARACTER(LEN=5) :: grid !< flag to distinquish between staggered grids
1474	CHARACTER(LEN=*) :: variable !<
1475	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1476	LOGICAL :: found
1477	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1478	local_pf !<
1479	!
1480	!-- local variables.
1481	CHARACTER(LEN=16) :: spec_name
1482	INTEGER(iwp) :: lsp
1483	INTEGER(iwp) :: i !< grid index along x-direction
1484	INTEGER(iwp) :: j !< grid index along y-direction
1485	INTEGER(iwp) :: k !< grid index along z-direction
1486	INTEGER(iwp) :: topo_top_ind !< k index of highest horizontal surface
1487
1488	found = .TRUE.
1489	grid = 's'
1490
1491	spec_name = TRIM( variable(4:) )
1492
1493	DO lsp=1,nspec
1494	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1495	!
1496	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1497	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1498	! TRIM( chem_species(lsp)%name )
1499	IF (av == 0) THEN
1500	IF ( .NOT. mask_surface(mid) ) THEN
1501
1502	DO i = 1, mask_size_l(mid,1)
1503	DO j = 1, mask_size_l(mid,2)
1504	DO k = 1, mask_size(mid,3)
1505	local_pf(i,j,k) = chem_species(lsp)%conc( &
1506	mask_k(mid,k), &
1507	mask_j(mid,j), &
1508	mask_i(mid,i) )
1509	ENDDO
1510	ENDDO
1511	ENDDO
1512
1513	ELSE
1514	!
1515	!-- Terrain-following masked output
1516	DO i = 1, mask_size_l(mid,1)
1517	DO j = 1, mask_size_l(mid,2)
1518	!
1519	!-- Get k index of highest horizontal surface
1520	topo_top_ind = get_topography_top_index_ji( &
1521	mask_j(mid,j), &
1522	mask_i(mid,i), &
1523	grid )
1524	!
1525	!-- Save output array
1526	DO k = 1, mask_size_l(mid,3)
1527	local_pf(i,j,k) = chem_species(lsp)%conc( &
1528	MIN( topo_top_ind+mask_k(mid,k), &
1529	nzt+1 ), &
1530	mask_j(mid,j), &
1531	mask_i(mid,i) )
1532	ENDDO
1533	ENDDO
1534	ENDDO
1535
1536	ENDIF
1537	ELSE
1538	IF ( .NOT. mask_surface(mid) ) THEN
1539
1540	DO i = 1, mask_size_l(mid,1)
1541	DO j = 1, mask_size_l(mid,2)
1542	DO k = 1, mask_size_l(mid,3)
1543	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1544	mask_k(mid,k), &
1545	mask_j(mid,j), &
1546	mask_i(mid,i) )
1547	ENDDO
1548	ENDDO
1549	ENDDO
1550
1551	ELSE
1552	!
1553	!-- Terrain-following masked output
1554	DO i = 1, mask_size_l(mid,1)
1555	DO j = 1, mask_size_l(mid,2)
1556	!
1557	!-- Get k index of highest horizontal surface
1558	topo_top_ind = get_topography_top_index_ji( &
1559	mask_j(mid,j), &
1560	mask_i(mid,i), &
1561	grid )
1562	!
1563	!-- Save output array
1564	DO k = 1, mask_size_l(mid,3)
1565	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1566	MIN( topo_top_ind+mask_k(mid,k), &
1567	nzt+1 ), &
1568	mask_j(mid,j), &
1569	mask_i(mid,i) )
1570	ENDDO
1571	ENDDO
1572	ENDDO
1573
1574	ENDIF
1575
1576	ENDIF
1577	found = .FALSE.
1578	ENDIF
1579	ENDDO
1580
1581	RETURN
1582
1583	END SUBROUTINE chem_data_output_mask
1584
1585
1586	!------------------------------------------------------------------------------!
1587	! Description:
1588	! ------------
1589	!> Subroutine defining appropriate grid for netcdf variables.
1590	!> It is called out from subroutine netcdf.
1591	!------------------------------------------------------------------------------!
1592	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1593
1594	IMPLICIT NONE
1595
1596	CHARACTER (LEN=*), INTENT(IN) :: var !<
1597	LOGICAL, INTENT(OUT) :: found !<
1598	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1599	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1600	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1601
1602	found = .TRUE.
1603
1604	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1605	grid_x = 'x'
1606	grid_y = 'y'
1607	grid_z = 'zu'
1608	ELSE
1609	found = .FALSE.
1610	grid_x = 'none'
1611	grid_y = 'none'
1612	grid_z = 'none'
1613	ENDIF
1614
1615
1616	END SUBROUTINE chem_define_netcdf_grid
1617
1618
1619	!------------------------------------------------------------------------------!
1620	! Description:
1621	! ------------
1622	!> Subroutine defining header output for chemistry model
1623	!------------------------------------------------------------------------------!
1624	SUBROUTINE chem_header( io )
1625
1626	IMPLICIT NONE
1627
1628	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1629	INTEGER(iwp) :: lsp !< running index for chem spcs
1630	INTEGER(iwp) :: cs_fixed
1631	CHARACTER (LEN=80) :: docsflux_chr
1632	CHARACTER (LEN=80) :: docsinit_chr
1633	!
1634	! Get name of chemical mechanism from chem_gasphase_mod
1635	CALL get_mechanism_name
1636	!
1637	!-- Write chemistry model header
1638	WRITE( io, 1 )
1639	!
1640	!-- Gasphase reaction status
1641	IF ( chem_gasphase_on ) THEN
1642	WRITE( io, 2 )
1643	ELSE
1644	WRITE( io, 3 )
1645	ENDIF
1646	!
1647	!-- Chemistry time-step
1648	WRITE ( io, 4 ) cs_time_step
1649	!
1650	!-- Emission mode info
1651	IF ( mode_emis == "DEFAULT" ) THEN
1652	WRITE( io, 5 )
1653	ELSEIF ( mode_emis == "PARAMETERIZED" ) THEN
1654	WRITE( io, 6 )
1655	ELSEIF ( mode_emis == "PRE-PROCESSED" ) THEN
1656	WRITE( io, 7 )
1657	ENDIF
1658	!
1659	!-- Photolysis scheme info
1660	IF ( photolysis_scheme == "simple" ) THEN
1661	WRITE( io, 8 )
1662	ELSEIF (photolysis_scheme == "constant" ) THEN
1663	WRITE( io, 9 )
1664	ENDIF
1665	!
1666	!-- Emission flux info
1667	lsp = 1
1668	docsflux_chr ='Chemical species for surface emission flux: '
1669	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1670	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1671	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1672	WRITE ( io, 10 ) docsflux_chr
1673	docsflux_chr = ' '
1674	ENDIF
1675	lsp = lsp + 1
1676	ENDDO
1677
1678	IF ( docsflux_chr /= '' ) THEN
1679	WRITE ( io, 10 ) docsflux_chr
1680	ENDIF
1681	!
1682	!-- initializatoin of Surface and profile chemical species
1683
1684	lsp = 1
1685	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1686	DO WHILE ( cs_name(lsp) /= 'novalue' )
1687	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1688	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1689	WRITE ( io, 11 ) docsinit_chr
1690	docsinit_chr = ' '
1691	ENDIF
1692	lsp = lsp + 1
1693	ENDDO
1694
1695	IF ( docsinit_chr /= '' ) THEN
1696	WRITE ( io, 11 ) docsinit_chr
1697	ENDIF
1698	!
1699	!-- number of variable and fix chemical species and number of reactions
1700	cs_fixed = nspec - nvar
1701
1702	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1703	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1704	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1705	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1706
1707
1708	1 FORMAT (//' Chemistry model information:'/ &
1709	' ----------------------------'/)
1710	2 FORMAT (' --> Chemical reactions are turned on')
1711	3 FORMAT (' --> Chemical reactions are turned off')
1712	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1713	5 FORMAT (' --> Emission mode = DEFAULT ')
1714	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1715	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1716	8 FORMAT (' --> Photolysis scheme used = simple ')
1717	9 FORMAT (' --> Photolysis scheme used = constant ')
1718	10 FORMAT (/' ',A)
1719	11 FORMAT (/' ',A)
1720	!
1721	!
1722	END SUBROUTINE chem_header
1723
1724
1725	!------------------------------------------------------------------------------!
1726	! Description:
1727	! ------------
1728	!> Subroutine initializating chemistry_model_mod specific arrays
1729	!------------------------------------------------------------------------------!
1730	SUBROUTINE chem_init_arrays
1731	!
1732	!-- Please use this place to allocate required arrays
1733
1734	END SUBROUTINE chem_init_arrays
1735
1736
1737	!------------------------------------------------------------------------------!
1738	! Description:
1739	! ------------
1740	!> Subroutine initializating chemistry_model_mod
1741	!------------------------------------------------------------------------------!
1742	SUBROUTINE chem_init
1743
1744	USE chem_emissions_mod, &
1745	ONLY: chem_emissions_init
1746
1747	USE netcdf_data_input_mod, &
1748	ONLY: init_3d
1749
1750	IMPLICIT NONE
1751
1752	INTEGER(iwp) :: i !< running index x dimension
1753	INTEGER(iwp) :: j !< running index y dimension
1754	INTEGER(iwp) :: n !< running index for chemical species
1755	!
1756	!-- Next statement is to avoid compiler warning about unused variables
1757	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1758	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1759	ilu_urban ) == 0 ) CONTINUE
1760
1761	IF ( emissions_anthropogenic ) CALL chem_emissions_init
1762	!
1763	!-- Chemistry variables will be initialized if availabe from dynamic
1764	!-- input file. Note, it is possible to initialize only part of the chemistry
1765	!-- variables from dynamic input.
1766	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1767	DO n = 1, nspec
1768	IF ( init_3d%from_file_chem(n) ) THEN
1769	DO i = nxlg, nxrg
1770	DO j = nysg, nyng
1771	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1772	ENDDO
1773	ENDDO
1774	ENDIF
1775	ENDDO
1776	ENDIF
1777
1778
1779	END SUBROUTINE chem_init
1780
1781
1782	!------------------------------------------------------------------------------!
1783	! Description:
1784	! ------------
1785	!> Subroutine initializating chemistry_model_mod
1786	!> internal workaround for chem_species dependency in chem_check_parameters
1787	!------------------------------------------------------------------------------!
1788	SUBROUTINE chem_init_internal
1789
1790	USE pegrid
1791
1792	USE netcdf_data_input_mod, &
1793	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
1794	netcdf_data_input_chemistry_data
1795
1796	IMPLICIT NONE
1797	!
1798	!-- Local variables
1799	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1800	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1801	INTEGER(iwp) :: lsp !< running index for chem spcs
1802	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1803
1804	IF ( emissions_anthropogenic ) THEN
1805	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
1806	ENDIF
1807	!
1808	!-- Allocate memory for chemical species
1809	ALLOCATE( chem_species(nspec) )
1810	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1811	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1812	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1813	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1814	ALLOCATE( phot_frequen(nphot) )
1815	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1816	ALLOCATE( bc_cs_t_val(nspec) )
1817	!
1818	!-- Initialize arrays
1819	spec_conc_1 (:,:,:,:) = 0.0_wp
1820	spec_conc_2 (:,:,:,:) = 0.0_wp
1821	spec_conc_3 (:,:,:,:) = 0.0_wp
1822	spec_conc_av(:,:,:,:) = 0.0_wp
1823
1824
1825	DO lsp = 1, nspec
1826	chem_species(lsp)%name = spc_names(lsp)
1827
1828	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1829	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1830	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1831	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1832
1833	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1834	chem_species(lsp)%cssws_av = 0.0_wp
1835	!
1836	!-- The following block can be useful when emission module is not applied. &
1837	!-- if emission module is applied the following block will be overwritten.
1838	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1839	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1840	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1841	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1842	chem_species(lsp)%flux_s_cs = 0.0_wp
1843	chem_species(lsp)%flux_l_cs = 0.0_wp
1844	chem_species(lsp)%diss_s_cs = 0.0_wp
1845	chem_species(lsp)%diss_l_cs = 0.0_wp
1846	!
1847	!-- Allocate memory for initial concentration profiles
1848	!-- (concentration values come from namelist)
1849	!-- (@todo (FK): Because of this, chem_init is called in palm before
1850	!-- check_parameters, since conc_pr_init is used there.
1851	!-- We have to find another solution since chem_init should
1852	!-- eventually be called from init_3d_model!!)
1853	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1854	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1855
1856	ENDDO
1857	!
1858	!-- Initial concentration of profiles is prescribed by parameters cs_profile
1859	!-- and cs_heights in the namelist &chemistry_parameters
1860
1861	CALL chem_init_profiles
1862	!
1863	!-- In case there is dynamic input file, create a list of names for chemistry
1864	!-- initial input files. Also, initialize array that indicates whether the
1865	!-- respective variable is on file or not.
1866	IF ( input_pids_dynamic ) THEN
1867	ALLOCATE( init_3d%var_names_chem(1:nspec) )
1868	ALLOCATE( init_3d%from_file_chem(1:nspec) )
1869	init_3d%from_file_chem(:) = .FALSE.
1870
1871	DO lsp = 1, nspec
1872	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
1873	ENDDO
1874	ENDIF
1875	!
1876	!-- Initialize model variables
1877	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
1878	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
1879	!
1880	!-- First model run of a possible job queue.
1881	!-- Initial profiles of the variables must be computed.
1882	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
1883	CALL location_message( 'initializing with 1D chemistry model profiles', .FALSE. )
1884	!
1885	!-- Transfer initial profiles to the arrays of the 3D model
1886	DO lsp = 1, nspec
1887	DO i = nxlg, nxrg
1888	DO j = nysg, nyng
1889	DO lpr_lev = 1, nz + 1
1890	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
1891	ENDDO
1892	ENDDO
1893	ENDDO
1894	ENDDO
1895
1896	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
1897	THEN
1898	CALL location_message( 'initializing with constant chemistry profiles', .FALSE. )
1899
1900	DO lsp = 1, nspec
1901	DO i = nxlg, nxrg
1902	DO j = nysg, nyng
1903	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
1904	ENDDO
1905	ENDDO
1906	ENDDO
1907
1908	ENDIF
1909	!
1910	!-- If required, change the surface chem spcs at the start of the 3D run
1911	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
1912	DO lsp = 1, nspec
1913	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
1914	cs_surface_initial_change(lsp)
1915	ENDDO
1916	ENDIF
1917	!
1918	!-- Initiale old and new time levels.
1919	DO lsp = 1, nvar
1920	chem_species(lsp)%tconc_m = 0.0_wp
1921	chem_species(lsp)%conc_p = chem_species(lsp)%conc
1922	ENDDO
1923
1924	ENDIF
1925
1926	DO lsp = 1, nphot
1927	phot_frequen(lsp)%name = phot_names(lsp)
1928	!
1929	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1930	!-- IF( myid == 0 ) THEN
1931	!-- WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM( phot_names(lsp) )
1932	!-- ENDIF
1933	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
1934	ENDDO
1935
1936	! CALL photolysis_init ! probably also required for restart
1937
1938	RETURN
1939
1940	END SUBROUTINE chem_init_internal
1941
1942
1943	!------------------------------------------------------------------------------!
1944	! Description:
1945	! ------------
1946	!> Subroutine defining initial vertical profiles of chemical species (given by
1947	!> namelist parameters chem_profiles and chem_heights) --> which should work
1948	!> analogue to parameters u_profile, v_profile and uv_heights)
1949	!------------------------------------------------------------------------------!
1950	SUBROUTINE chem_init_profiles
1951	!
1952	!-- SUBROUTINE is called from chem_init in case of TRIM( initializing_actions ) /= 'read_restart_data'
1953	!< We still need to see what has to be done in case of restart run
1954
1955	USE chem_modules
1956
1957	IMPLICIT NONE
1958	!
1959	!-- Local variables
1960	INTEGER :: lsp !< running index for number of species in derived data type species_def
1961	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
1962	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
1963	INTEGER :: npr_lev !< the next available profile lev
1964	!
1965	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
1966	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
1967	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
1968	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
1969	!-- "cs_surface".
1970	IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
1971	lsp_usr = 1
1972	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
1973	DO lsp = 1, nspec !
1974	!
1975	!-- create initial profile (conc_pr_init) for each chemical species
1976	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
1977	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
1978	!
1979	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
1980	DO lpr_lev = 0, nzt+1
1981	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
1982	ENDDO
1983	ELSE
1984	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
1985	message_string = 'The surface value of cs_heights must be 0.0'
1986	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
1987	ENDIF
1988
1989	use_prescribed_profile_data = .TRUE.
1990
1991	npr_lev = 1
1992	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
1993	DO lpr_lev = 1, nz+1
1994	IF ( npr_lev < 100 ) THEN
1995	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
1996	npr_lev = npr_lev + 1
1997	IF ( npr_lev == 100 ) THEN
1998	message_string = 'number of chem spcs exceeding the limit'
1999	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2000	EXIT
2001	ENDIF
2002	ENDDO
2003	ENDIF
2004	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr,npr_lev+1) /= 9999999.9_wp ) THEN
2005	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2006	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2007	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
2008	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2009	ELSE
2010	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2011	ENDIF
2012	ENDDO
2013	ENDIF
2014	!
2015	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2016	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
2017	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2018	ENDIF
2019	ENDDO
2020	lsp_usr = lsp_usr + 1
2021	ENDDO
2022	ENDIF
2023
2024	END SUBROUTINE chem_init_profiles
2025
2026
2027	!------------------------------------------------------------------------------!
2028	! Description:
2029	! ------------
2030	!> Subroutine to integrate chemical species in the given chemical mechanism
2031	!------------------------------------------------------------------------------!
2032	SUBROUTINE chem_integrate_ij( i, j )
2033
2034	USE statistics, &
2035	ONLY: weight_pres
2036
2037	USE control_parameters, &
2038	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2039
2040	IMPLICIT NONE
2041
2042	INTEGER,INTENT(IN) :: i
2043	INTEGER,INTENT(IN) :: j
2044	!
2045	!-- local variables
2046	INTEGER(iwp) :: lsp !< running index for chem spcs.
2047	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2048	INTEGER, DIMENSION(20) :: istatus
2049	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2050	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2051	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2052	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2053	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2054	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2055	!< molecules cm^{-3} and ppm
2056
2057	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2058	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2059
2060	REAL(wp) :: conv !< conversion factor
2061	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2062	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2063	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2064	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2065	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2066	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2067	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2068	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2069
2070	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2071
2072	REAL(kind=wp) :: dt_chem
2073	!
2074	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2075	IF (chem_gasphase_on) THEN
2076	nacc = 0
2077	nrej = 0
2078
2079	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2080	!
2081	!-- convert ppm to molecules/cm**3
2082	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp *
2083	!-- hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2084	conv = ppm2fr * xna / vmolcm
2085	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2086	tmp_fact_i = 1.0_wp/tmp_fact
2087
2088	IF ( humidity ) THEN
2089	IF ( bulk_cloud_model ) THEN
2090	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2091	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2092	ELSE
2093	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2094	ENDIF
2095	ELSE
2096	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if water vapor is not computed
2097	ENDIF
2098
2099	DO lsp = 1,nspec
2100	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2101	ENDDO
2102
2103	DO lph = 1,nphot
2104	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2105	ENDDO
2106	!
2107	!-- Compute length of time step
2108	IF ( call_chem_at_all_substeps ) THEN
2109	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2110	ELSE
2111	dt_chem = dt_3d
2112	ENDIF
2113
2114	cs_time_step = dt_chem
2115
2116	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
2117	IF( time_since_reference_point <= 2*dt_3d) THEN
2118	rcntrl_local = 0
2119	ELSE
2120	rcntrl_local = rcntrl
2121	ENDIF
2122	ELSE
2123	rcntrl_local = 0
2124	END IF
2125
2126	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2127	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2128
2129	DO lsp = 1,nspec
2130	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2131	ENDDO
2132
2133
2134	ENDIF
2135
2136	RETURN
2137	END SUBROUTINE chem_integrate_ij
2138
2139
2140	!------------------------------------------------------------------------------!
2141	! Description:
2142	! ------------
2143	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2144	!------------------------------------------------------------------------------!
2145	SUBROUTINE chem_parin
2146
2147	USE chem_modules
2148	USE control_parameters
2149
2150	USE kinds
2151	USE pegrid
2152	USE statistics
2153
2154	IMPLICIT NONE
2155
2156	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2157
2158	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2159	INTEGER(iwp) :: i !<
2160	INTEGER(iwp) :: max_pr_cs_tmp !<
2161
2162
2163	NAMELIST /chemistry_parameters/ bc_cs_b, &
2164	bc_cs_t, &
2165	call_chem_at_all_substeps, &
2166	chem_debug0, &
2167	chem_debug1, &
2168	chem_debug2, &
2169	chem_gasphase_on, &
2170	chem_mechanism, &
2171	cs_heights, &
2172	cs_name, &
2173	cs_profile, &
2174	cs_surface, &
2175	cs_surface_initial_change, &
2176	cs_vertical_gradient_level, &
2177	daytype_mdh, &
2178	decycle_chem_lr, &
2179	decycle_chem_ns, &
2180	decycle_method, &
2181	deposition_dry, &
2182	emissions_anthropogenic, &
2183	emiss_factor_main, &
2184	emiss_factor_side, &
2185	icntrl, &
2186	main_street_id, &
2187	max_street_id, &
2188	mode_emis, &
2189	my_steps, &
2190	nest_chemistry, &
2191	rcntrl, &
2192	side_street_id, &
2193	photolysis_scheme, &
2194	wall_csflux, &
2195	cs_vertical_gradient, &
2196	top_csflux, &
2197	surface_csflux, &
2198	surface_csflux_name, &
2199	time_fac_type
2200	!
2201	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2202	!-- so this way we could prescribe a specific flux value for each species
2203	!> chemistry_parameters for initial profiles
2204	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2205	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2206	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2207	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2208	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2209	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2210	!
2211	!-- Read chem namelist
2212
2213	CHARACTER(LEN=8) :: solver_type
2214
2215	icntrl = 0
2216	rcntrl = 0.0_wp
2217	my_steps = 0.0_wp
2218	photolysis_scheme = 'simple'
2219	atol = 1.0_wp
2220	rtol = 0.01_wp
2221	!
2222	!-- Try to find chemistry package
2223	REWIND ( 11 )
2224	line = ' '
2225	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2226	READ ( 11, '(A)', END=20 ) line
2227	ENDDO
2228	BACKSPACE ( 11 )
2229	!
2230	!-- Read chemistry namelist
2231	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2232	!
2233	!-- Enable chemistry model
2234	air_chemistry = .TRUE.
2235	GOTO 20
2236
2237	10 BACKSPACE( 11 )
2238	READ( 11 , '(A)') line
2239	CALL parin_fail_message( 'chemistry_parameters', line )
2240
2241	20 CONTINUE
2242	!
2243	!-- check for emission mode for chem species
2244	IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2245	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2246	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2247	ENDIF
2248
2249	t_steps = my_steps
2250	!
2251	!-- Determine the number of user-defined profiles and append them to the
2252	!-- standard data output (data_output_pr)
2253	max_pr_cs_tmp = 0
2254	i = 1
2255
2256	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2257	IF ( TRIM( data_output_pr(i)(1:3) ) == 'kc_' ) THEN
2258	max_pr_cs_tmp = max_pr_cs_tmp+1
2259	ENDIF
2260	i = i +1
2261	ENDDO
2262
2263	IF ( max_pr_cs_tmp > 0 ) THEN
2264	cs_pr_namelist_found = .TRUE.
2265	max_pr_cs = max_pr_cs_tmp
2266	ENDIF
2267
2268	! Set Solver Type
2269	IF(icntrl(3) == 0) THEN
2270	solver_type = 'rodas3' !Default
2271	ELSE IF(icntrl(3) == 1) THEN
2272	solver_type = 'ros2'
2273	ELSE IF(icntrl(3) == 2) THEN
2274	solver_type = 'ros3'
2275	ELSE IF(icntrl(3) == 3) THEN
2276	solver_type = 'ro4'
2277	ELSE IF(icntrl(3) == 4) THEN
2278	solver_type = 'rodas3'
2279	ELSE IF(icntrl(3) == 5) THEN
2280	solver_type = 'rodas4'
2281	ELSE IF(icntrl(3) == 6) THEN
2282	solver_type = 'Rang3'
2283	ELSE
2284	message_string = 'illegal solver type'
2285	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2286	END IF
2287
2288	!
2289	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2290	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM( solver_type )
2291	!kk Has to be changed to right calling sequence
2292	!kk CALL location_message( TRIM( text ), .FALSE. )
2293	! IF(myid == 0) THEN
2294	! write(9,*) ' '
2295	! write(9,*) 'kpp setup '
2296	! write(9,*) ' '
2297	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM( solver_type )
2298	! write(9,*) ' '
2299	! write(9,*) ' Hstart = ',rcntrl(3)
2300	! write(9,*) ' FacMin = ',rcntrl(4)
2301	! write(9,*) ' FacMax = ',rcntrl(5)
2302	! write(9,*) ' '
2303	! IF(vl_dim > 1) THEN
2304	! write(9,*) ' Vector mode vektor length = ',vl_dim
2305	! ELSE
2306	! write(9,*) ' Scalar mode'
2307	! ENDIF
2308	! write(9,*) ' '
2309	! END IF
2310
2311	RETURN
2312
2313	END SUBROUTINE chem_parin
2314
2315
2316	!------------------------------------------------------------------------------!
2317	! Description:
2318	! ------------
2319	!> Subroutine calculating prognostic equations for chemical species
2320	!> (vector-optimized).
2321	!> Routine is called separately for each chemical species over a loop from
2322	!> prognostic_equations.
2323	!------------------------------------------------------------------------------!
2324	SUBROUTINE chem_prognostic_equations( cs_scalar_p, cs_scalar, tcs_scalar_m, &
2325	pr_init_cs, ilsp )
2326
2327	USE advec_s_pw_mod, &
2328	ONLY: advec_s_pw
2329	USE advec_s_up_mod, &
2330	ONLY: advec_s_up
2331	USE advec_ws, &
2332	ONLY: advec_s_ws
2333	USE diffusion_s_mod, &
2334	ONLY: diffusion_s
2335	USE indices, &
2336	ONLY: nxl, nxr, nyn, nys, wall_flags_0
2337	USE pegrid
2338	USE surface_mod, &
2339	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, &
2340	surf_usm_v
2341
2342	IMPLICIT NONE
2343
2344	INTEGER :: i !< running index
2345	INTEGER :: j !< running index
2346	INTEGER :: k !< running index
2347
2348	INTEGER(iwp),INTENT(IN) :: ilsp !<
2349
2350	REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !<
2351
2352	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar !<
2353	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p !<
2354	REAL(wp), DIMENSION(:,:,:), POINTER :: tcs_scalar_m !<
2355
2356
2357	!
2358	!-- Tendency terms for chemical species
2359	tend = 0.0_wp
2360	!
2361	!-- Advection terms
2362	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2363	IF ( ws_scheme_sca ) THEN
2364	CALL advec_s_ws( cs_scalar, 'kc' )
2365	ELSE
2366	CALL advec_s_pw( cs_scalar )
2367	ENDIF
2368	ELSE
2369	CALL advec_s_up( cs_scalar )
2370	ENDIF
2371	!
2372	!-- Diffusion terms (the last three arguments are zero)
2373	CALL diffusion_s( cs_scalar, &
2374	surf_def_h(0)%cssws(ilsp,:), &
2375	surf_def_h(1)%cssws(ilsp,:), &
2376	surf_def_h(2)%cssws(ilsp,:), &
2377	surf_lsm_h%cssws(ilsp,:), &
2378	surf_usm_h%cssws(ilsp,:), &
2379	surf_def_v(0)%cssws(ilsp,:), &
2380	surf_def_v(1)%cssws(ilsp,:), &
2381	surf_def_v(2)%cssws(ilsp,:), &
2382	surf_def_v(3)%cssws(ilsp,:), &
2383	surf_lsm_v(0)%cssws(ilsp,:), &
2384	surf_lsm_v(1)%cssws(ilsp,:), &
2385	surf_lsm_v(2)%cssws(ilsp,:), &
2386	surf_lsm_v(3)%cssws(ilsp,:), &
2387	surf_usm_v(0)%cssws(ilsp,:), &
2388	surf_usm_v(1)%cssws(ilsp,:), &
2389	surf_usm_v(2)%cssws(ilsp,:), &
2390	surf_usm_v(3)%cssws(ilsp,:) )
2391	!
2392	!-- Prognostic equation for chemical species
2393	DO i = nxl, nxr
2394	DO j = nys, nyn
2395	DO k = nzb+1, nzt
2396	cs_scalar_p(k,j,i) = cs_scalar(k,j,i) &
2397	+ ( dt_3d * &
2398	( tsc(2) * tend(k,j,i) &
2399	+ tsc(3) * tcs_scalar_m(k,j,i) &
2400	) &
2401	- tsc(5) * rdf_sc(k) &
2402	* ( cs_scalar(k,j,i) - pr_init_cs(k) ) &
2403	) &
2404	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
2405
2406	IF ( cs_scalar_p(k,j,i) < 0.0_wp ) cs_scalar_p(k,j,i) = 0.1_wp * cs_scalar(k,j,i)
2407	ENDDO
2408	ENDDO
2409	ENDDO
2410	!
2411	!-- Calculate tendencies for the next Runge-Kutta step
2412	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2413	IF ( intermediate_timestep_count == 1 ) THEN
2414	DO i = nxl, nxr
2415	DO j = nys, nyn
2416	DO k = nzb+1, nzt
2417	tcs_scalar_m(k,j,i) = tend(k,j,i)
2418	ENDDO
2419	ENDDO
2420	ENDDO
2421	ELSEIF ( intermediate_timestep_count < &
2422	intermediate_timestep_count_max ) THEN
2423	DO i = nxl, nxr
2424	DO j = nys, nyn
2425	DO k = nzb+1, nzt
2426	tcs_scalar_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2427	+ 5.3125_wp * tcs_scalar_m(k,j,i)
2428	ENDDO
2429	ENDDO
2430	ENDDO
2431	ENDIF
2432	ENDIF
2433
2434	END SUBROUTINE chem_prognostic_equations
2435
2436
2437	!------------------------------------------------------------------------------!
2438	! Description:
2439	! ------------
2440	!> Subroutine calculating prognostic equations for chemical species
2441	!> (cache-optimized).
2442	!> Routine is called separately for each chemical species over a loop from
2443	!> prognostic_equations.
2444	!------------------------------------------------------------------------------!
2445	SUBROUTINE chem_prognostic_equations_ij( cs_scalar_p, cs_scalar, tcs_scalar_m, &
2446	pr_init_cs, i, j, i_omp_start, tn, ilsp, flux_s_cs, diss_s_cs, &
2447	flux_l_cs, diss_l_cs )
2448	USE pegrid
2449	USE advec_ws, &
2450	ONLY: advec_s_ws
2451	USE advec_s_pw_mod, &
2452	ONLY: advec_s_pw
2453	USE advec_s_up_mod, &
2454	ONLY: advec_s_up
2455	USE diffusion_s_mod, &
2456	ONLY: diffusion_s
2457	USE indices, &
2458	ONLY: wall_flags_0
2459	USE surface_mod, &
2460	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
2461
2462
2463	IMPLICIT NONE
2464
2465	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p, cs_scalar, tcs_scalar_m
2466
2467	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn, ilsp
2468	REAL(wp), DIMENSION(nzb+1:nzt,0:threads_per_task-1) :: flux_s_cs !<
2469	REAL(wp), DIMENSION(nzb+1:nzt,0:threads_per_task-1) :: diss_s_cs !<
2470	REAL(wp), DIMENSION(nzb+1:nzt,nys:nyn,0:threads_per_task-1) :: flux_l_cs !<
2471	REAL(wp), DIMENSION(nzb+1:nzt,nys:nyn,0:threads_per_task-1) :: diss_l_cs !<
2472	REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !<
2473
2474	!
2475	!-- local variables
2476
2477	INTEGER :: k
2478	!
2479	!-- Tendency-terms for chem spcs.
2480	tend(:,j,i) = 0.0_wp
2481	!
2482	!-- Advection terms
2483	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2484	IF ( ws_scheme_sca ) THEN
2485	CALL advec_s_ws( i, j, cs_scalar, 'kc', flux_s_cs, diss_s_cs, &
2486	flux_l_cs, diss_l_cs, i_omp_start, tn )
2487	ELSE
2488	CALL advec_s_pw( i, j, cs_scalar )
2489	ENDIF
2490	ELSE
2491	CALL advec_s_up( i, j, cs_scalar )
2492	ENDIF
2493	!
2494	!-- Diffusion terms (the last three arguments are zero)
2495
2496	CALL diffusion_s( i, j, cs_scalar, &
2497	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2498	surf_def_h(2)%cssws(ilsp,:), &
2499	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2500	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2501	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2502	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2503	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2504	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2505	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2506	!
2507	!-- Prognostic equation for chem spcs
2508	DO k = nzb+1, nzt
2509	cs_scalar_p(k,j,i) = cs_scalar(k,j,i) + ( dt_3d * &
2510	( tsc(2) * tend(k,j,i) + &
2511	tsc(3) * tcs_scalar_m(k,j,i) ) &
2512	- tsc(5) * rdf_sc(k) &
2513	* ( cs_scalar(k,j,i) - pr_init_cs(k) ) &
2514	) &
2515	* MERGE( 1.0_wp, 0.0_wp, &
2516	BTEST( wall_flags_0(k,j,i), 0 ) &
2517	)
2518
2519	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
2520	ENDDO
2521	!
2522	!-- Calculate tendencies for the next Runge-Kutta step
2523	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2524	IF ( intermediate_timestep_count == 1 ) THEN
2525	DO k = nzb+1, nzt
2526	tcs_scalar_m(k,j,i) = tend(k,j,i)
2527	ENDDO
2528	ELSEIF ( intermediate_timestep_count < &
2529	intermediate_timestep_count_max ) THEN
2530	DO k = nzb+1, nzt
2531	tcs_scalar_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2532	5.3125_wp * tcs_scalar_m(k,j,i)
2533	ENDDO
2534	ENDIF
2535	ENDIF
2536
2537	END SUBROUTINE chem_prognostic_equations_ij
2538
2539
2540	!------------------------------------------------------------------------------!
2541	! Description:
2542	! ------------
2543	!> Subroutine to read restart data of chemical species
2544	!------------------------------------------------------------------------------!
2545	SUBROUTINE chem_rrd_local( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2546	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2547	nys_on_file, tmp_3d, found )
2548
2549	USE control_parameters
2550
2551	USE indices
2552
2553	USE pegrid
2554
2555	IMPLICIT NONE
2556
2557	CHARACTER (LEN=20) :: spc_name_av !<
2558
2559	INTEGER(iwp) :: lsp !<
2560	INTEGER(iwp) :: k !<
2561	INTEGER(iwp) :: nxlc !<
2562	INTEGER(iwp) :: nxlf !<
2563	INTEGER(iwp) :: nxl_on_file !<
2564	INTEGER(iwp) :: nxrc !<
2565	INTEGER(iwp) :: nxrf !<
2566	INTEGER(iwp) :: nxr_on_file !<
2567	INTEGER(iwp) :: nync !<
2568	INTEGER(iwp) :: nynf !<
2569	INTEGER(iwp) :: nyn_on_file !<
2570	INTEGER(iwp) :: nysc !<
2571	INTEGER(iwp) :: nysf !<
2572	INTEGER(iwp) :: nys_on_file !<
2573
2574	LOGICAL, INTENT(OUT) :: found
2575
2576	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
2577
2578
2579	found = .FALSE.
2580
2581
2582	IF ( ALLOCATED(chem_species) ) THEN
2583
2584	DO lsp = 1, nspec
2585
2586	!< for time-averaged chemical conc.
2587	spc_name_av = TRIM( chem_species(lsp)%name )//'_av'
2588
2589	IF ( restart_string(1:length) == TRIM( chem_species(lsp)%name) ) &
2590	THEN
2591	!< read data into tmp_3d
2592	IF ( k == 1 ) READ ( 13 ) tmp_3d
2593	!< fill ..%conc in the restart run
2594	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
2595	nxlc-nbgp:nxrc+nbgp) = &
2596	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2597	found = .TRUE.
2598	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
2599	IF ( k == 1 ) READ ( 13 ) tmp_3d
2600	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
2601	nxlc-nbgp:nxrc+nbgp) = &
2602	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2603	found = .TRUE.
2604	ENDIF
2605
2606	ENDDO
2607
2608	ENDIF
2609
2610
2611	END SUBROUTINE chem_rrd_local
2612
2613
2614	!-------------------------------------------------------------------------------!
2615	!> Description:
2616	!> Calculation of horizontally averaged profiles
2617	!> This routine is called for every statistic region (sr) defined by the user,
2618	!> but at least for the region "total domain" (sr=0).
2619	!> quantities.
2620	!-------------------------------------------------------------------------------!
2621	SUBROUTINE chem_statistics( mode, sr, tn )
2622
2623
2624	USE arrays_3d
2625	USE indices
2626	USE kinds
2627	USE pegrid
2628	USE statistics
2629
2630	IMPLICIT NONE
2631
2632	CHARACTER (LEN=*) :: mode !<
2633
2634	INTEGER(iwp) :: i !< running index on x-axis
2635	INTEGER(iwp) :: j !< running index on y-axis
2636	INTEGER(iwp) :: k !< vertical index counter
2637	INTEGER(iwp) :: sr !< statistical region
2638	INTEGER(iwp) :: tn !< thread number
2639	INTEGER(iwp) :: lpr !< running index chem spcs
2640
2641	IF ( mode == 'profiles' ) THEN
2642	!
2643	!
2644	!-- Sample on how to calculate horizontally averaged profiles of user-
2645	!-- defined quantities. Each quantity is identified by the index
2646	!-- "pr_palm+#" where "#" is an integer starting from 1. These
2647	!-- user-profile-numbers must also be assigned to the respective strings
2648	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
2649	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
2650	!-- wpt), dim-4 = statistical region.
2651
2652	!$OMP DO
2653	DO i = nxl, nxr
2654	DO j = nys, nyn
2655	DO k = nzb, nzt+1
2656	DO lpr = 1, cs_pr_count
2657
2658	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
2659	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
2660	rmask(j,i,sr) * &
2661	MERGE( 1.0_wp, 0.0_wp, &
2662	BTEST( wall_flags_0(k,j,i), 22 ) )
2663	ENDDO
2664	ENDDO
2665	ENDDO
2666	ENDDO
2667	ELSEIF ( mode == 'time_series' ) THEN
2668	! @todo
2669	ENDIF
2670
2671	END SUBROUTINE chem_statistics
2672
2673
2674	!------------------------------------------------------------------------------!
2675	! Description:
2676	! ------------
2677	!> Subroutine for swapping of timelevels for chemical species
2678	!> called out from subroutine swap_timelevel
2679	!------------------------------------------------------------------------------!
2680
2681
2682	SUBROUTINE chem_swap_timelevel( level )
2683
2684	IMPLICIT NONE
2685
2686	INTEGER(iwp), INTENT(IN) :: level
2687	!
2688	!-- local variables
2689	INTEGER(iwp) :: lsp
2690
2691
2692	IF ( level == 0 ) THEN
2693	DO lsp=1, nvar
2694	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2695	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2696	ENDDO
2697	ELSE
2698	DO lsp=1, nvar
2699	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2700	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2701	ENDDO
2702	ENDIF
2703
2704	RETURN
2705	END SUBROUTINE chem_swap_timelevel
2706
2707
2708	!------------------------------------------------------------------------------!
2709	! Description:
2710	! ------------
2711	!> Subroutine to write restart data for chemistry model
2712	!------------------------------------------------------------------------------!
2713	SUBROUTINE chem_wrd_local
2714
2715
2716	IMPLICIT NONE
2717
2718	INTEGER(iwp) :: lsp !<
2719
2720	DO lsp = 1, nspec
2721	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
2722	WRITE ( 14 ) chem_species(lsp)%conc
2723	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
2724	WRITE ( 14 ) chem_species(lsp)%conc_av
2725	ENDDO
2726
2727	END SUBROUTINE chem_wrd_local
2728
2729
2730	!-------------------------------------------------------------------------------!
2731	! Description:
2732	! ------------
2733	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
2734	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
2735	!> considered. The deposition of particles is derived following Zhang et al.,
2736	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
2737	!>
2738	!> @TODO: Consider deposition on vertical surfaces
2739	!> @TODO: Consider overlaying horizontal surfaces
2740	!> @TODO: Consider resolved vegetation
2741	!> @TODO: Check error messages
2742	!-------------------------------------------------------------------------------!
2743	SUBROUTINE chem_depo( i, j )
2744
2745	USE control_parameters, &
2746	ONLY: dt_3d, intermediate_timestep_count, latitude
2747
2748	USE arrays_3d, &
2749	ONLY: dzw, rho_air_zw
2750
2751	USE date_and_time_mod, &
2752	ONLY: day_of_year
2753
2754	USE surface_mod, &
2755	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
2756	surf_type, surf_usm_h
2757
2758	USE radiation_model_mod, &
2759	ONLY: cos_zenith
2760
2761
2762	IMPLICIT NONE
2763
2764	INTEGER(iwp), INTENT(IN) :: i
2765	INTEGER(iwp), INTENT(IN) :: j
2766	INTEGER(iwp) :: k !< matching k to surface m at i,j
2767	INTEGER(iwp) :: lsp !< running index for chem spcs.
2768	! INTEGER(iwp) :: lu !< running index for landuse classes
2769	INTEGER(iwp) :: lu_palm !< index of PALM LSM vegetation_type at current surface element
2770	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
2771	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
2772	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
2773	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
2774	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
2775	INTEGER(iwp) :: lu_dep !< matching DEPAC LU to lu_palm
2776	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
2777	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
2778	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
2779	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
2780	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
2781	INTEGER(iwp) :: m !< index for horizontal surfaces
2782
2783	INTEGER(iwp) :: pspec !< running index
2784	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
2785	!
2786	!-- Vegetation !<Match to DEPAC
2787	INTEGER(iwp) :: ind_lu_user = 0 !< --> ERROR
2788	INTEGER(iwp) :: ind_lu_b_soil = 1 !< --> ilu_desert
2789	INTEGER(iwp) :: ind_lu_mixed_crops = 2 !< --> ilu_arable
2790	INTEGER(iwp) :: ind_lu_s_grass = 3 !< --> ilu_grass
2791	INTEGER(iwp) :: ind_lu_ev_needle_trees = 4 !< --> ilu_coniferous_forest
2792	INTEGER(iwp) :: ind_lu_de_needle_trees = 5 !< --> ilu_coniferous_forest
2793	INTEGER(iwp) :: ind_lu_ev_broad_trees = 6 !< --> ilu_tropical_forest
2794	INTEGER(iwp) :: ind_lu_de_broad_trees = 7 !< --> ilu_deciduous_forest
2795	INTEGER(iwp) :: ind_lu_t_grass = 8 !< --> ilu_grass
2796	INTEGER(iwp) :: ind_lu_desert = 9 !< --> ilu_desert
2797	INTEGER(iwp) :: ind_lu_tundra = 10 !< --> ilu_other
2798	INTEGER(iwp) :: ind_lu_irr_crops = 11 !< --> ilu_arable
2799	INTEGER(iwp) :: ind_lu_semidesert = 12 !< --> ilu_other
2800	INTEGER(iwp) :: ind_lu_ice = 13 !< --> ilu_ice
2801	INTEGER(iwp) :: ind_lu_marsh = 14 !< --> ilu_other
2802	INTEGER(iwp) :: ind_lu_ev_shrubs = 15 !< --> ilu_mediterrean_scrub
2803	INTEGER(iwp) :: ind_lu_de_shrubs = 16 !< --> ilu_mediterrean_scrub
2804	INTEGER(iwp) :: ind_lu_mixed_forest = 17 !< --> ilu_coniferous_forest (ave(decid+conif))
2805	INTEGER(iwp) :: ind_lu_intrup_forest = 18 !< --> ilu_other (ave(other+decid))
2806	!
2807	!-- Water
2808	INTEGER(iwp) :: ind_luw_user = 0 !< --> ERROR
2809	INTEGER(iwp) :: ind_luw_lake = 1 !< --> ilu_water_inland
2810	INTEGER(iwp) :: ind_luw_river = 2 !< --> ilu_water_inland
2811	INTEGER(iwp) :: ind_luw_ocean = 3 !< --> ilu_water_sea
2812	INTEGER(iwp) :: ind_luw_pond = 4 !< --> ilu_water_inland
2813	INTEGER(iwp) :: ind_luw_fountain = 5 !< --> ilu_water_inland
2814	!
2815	!-- Pavement
2816	INTEGER(iwp) :: ind_lup_user = 0 !< --> ERROR
2817	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< --> ilu_desert
2818	INTEGER(iwp) :: ind_lup_asph = 2 !< --> ilu_desert
2819	INTEGER(iwp) :: ind_lup_conc = 3 !< --> ilu_desert
2820	INTEGER(iwp) :: ind_lup_sett = 4 !< --> ilu_desert
2821	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< --> ilu_desert
2822	INTEGER(iwp) :: ind_lup_cobblest = 6 !< --> ilu_desert
2823	INTEGER(iwp) :: ind_lup_metal = 7 !< --> ilu_desert
2824	INTEGER(iwp) :: ind_lup_wood = 8 !< --> ilu_desert
2825	INTEGER(iwp) :: ind_lup_gravel = 9 !< --> ilu_desert
2826	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< --> ilu_desert
2827	INTEGER(iwp) :: ind_lup_pebblest = 11 !< --> ilu_desert
2828	INTEGER(iwp) :: ind_lup_woodchips = 12 !< --> ilu_desert
2829	INTEGER(iwp) :: ind_lup_tartan = 13 !< --> ilu_desert
2830	INTEGER(iwp) :: ind_lup_art_turf = 14 !< --> ilu_desert
2831	INTEGER(iwp) :: ind_lup_clay = 15 !< --> ilu_desert
2832	!
2833	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
2834	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
2835	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
2836	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
2837
2838	INTEGER(iwp) :: part_type
2839
2840	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
2841
2842	REAL(wp) :: dt_chem
2843	REAL(wp) :: dh
2844	REAL(wp) :: inv_dh
2845	REAL(wp) :: dt_dh
2846
2847	REAL(wp) :: dens !< density at layer k at i,j
2848	REAL(wp) :: r_aero_lu !< aerodynamic resistance (s/m) at current surface element
2849	REAL(wp) :: ustar_lu !< ustar at current surface element
2850	REAL(wp) :: z0h_lu !< roughness length for heat at current surface element
2851	REAL(wp) :: glrad !< rad_sw_in at current surface element
2852	REAL(wp) :: ppm_to_ugm3 !< conversion factor
2853	REAL(wp) :: relh !< relative humidity at current surface element
2854	REAL(wp) :: lai !< leaf area index at current surface element
2855	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
2856
2857	REAL(wp) :: slinnfac
2858	REAL(wp) :: visc !< Viscosity
2859	REAL(wp) :: vs !< Sedimentation velocity
2860	REAL(wp) :: vd_lu !< deposition velocity (m/s)
2861	REAL(wp) :: Rs !< Sedimentaion resistance (s/m)
2862	REAL(wp) :: Rb !< quasi-laminar boundary layer resistance (s/m)
2863	REAL(wp) :: Rc_tot !< total canopy resistance Rc (s/m)
2864
2865	REAL(wp) :: catm !< gasconc. at i, j, k in ug/m3
2866	REAL(wp) :: diffc !< diffusivity
2867
2868
2869	REAL(wp), DIMENSION(nspec) :: bud_now_lu !< budget for LSM vegetation type at current surface element
2870	REAL(wp), DIMENSION(nspec) :: bud_now_lup !< budget for LSM pavement type at current surface element
2871	REAL(wp), DIMENSION(nspec) :: bud_now_luw !< budget for LSM water type at current surface element
2872	REAL(wp), DIMENSION(nspec) :: bud_now_luu !< budget for USM walls/roofs at current surface element
2873	REAL(wp), DIMENSION(nspec) :: bud_now_lug !< budget for USM green surfaces at current surface element
2874	REAL(wp), DIMENSION(nspec) :: bud_now_lud !< budget for USM windows at current surface element
2875	REAL(wp), DIMENSION(nspec) :: bud_now !< overall budget at current surface element
2876	REAL(wp), DIMENSION(nspec) :: cc !< concentration i,j,k
2877	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3)
2878	!< For now kept to zero for all species!
2879
2880	REAL(wp) :: ttemp !< temperatur at i,j,k
2881	REAL(wp) :: ts !< surface temperatur in degrees celsius
2882	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
2883	!
2884	!-- Particle parameters (PM10 (1), PM25 (2))
2885	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
2886	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
2887	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
2888	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
2889	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
2890	/), (/ 3, 2 /) )
2891
2892	LOGICAL :: match_lsm !< flag indicating natural-type surface
2893	LOGICAL :: match_usm !< flag indicating urban-type surface
2894	!
2895	!-- List of names of possible tracers
2896	CHARACTER(LEN=*), PARAMETER :: pspecnames(nposp) = (/ &
2897	'NO2 ', & !< NO2
2898	'NO ', & !< NO
2899	'O3 ', & !< O3
2900	'CO ', & !< CO
2901	'form ', & !< FORM
2902	'ald ', & !< ALD
2903	'pan ', & !< PAN
2904	'mgly ', & !< MGLY
2905	'par ', & !< PAR
2906	'ole ', & !< OLE
2907	'eth ', & !< ETH
2908	'tol ', & !< TOL
2909	'cres ', & !< CRES
2910	'xyl ', & !< XYL
2911	'SO4a_f ', & !< SO4a_f
2912	'SO2 ', & !< SO2
2913	'HNO2 ', & !< HNO2
2914	'CH4 ', & !< CH4
2915	'NH3 ', & !< NH3
2916	'NO3 ', & !< NO3
2917	'OH ', & !< OH
2918	'HO2 ', & !< HO2
2919	'N2O5 ', & !< N2O5
2920	'SO4a_c ', & !< SO4a_c
2921	'NH4a_f ', & !< NH4a_f
2922	'NO3a_f ', & !< NO3a_f
2923	'NO3a_c ', & !< NO3a_c
2924	'C2O3 ', & !< C2O3
2925	'XO2 ', & !< XO2
2926	'XO2N ', & !< XO2N
2927	'cro ', & !< CRO
2928	'HNO3 ', & !< HNO3
2929	'H2O2 ', & !< H2O2
2930	'iso ', & !< ISO
2931	'ispd ', & !< ISPD
2932	'to2 ', & !< TO2
2933	'open ', & !< OPEN
2934	'terp ', & !< TERP
2935	'ec_f ', & !< EC_f
2936	'ec_c ', & !< EC_c
2937	'pom_f ', & !< POM_f
2938	'pom_c ', & !< POM_c
2939	'ppm_f ', & !< PPM_f
2940	'ppm_c ', & !< PPM_c
2941	'na_ff ', & !< Na_ff
2942	'na_f ', & !< Na_f
2943	'na_c ', & !< Na_c
2944	'na_cc ', & !< Na_cc
2945	'na_ccc ', & !< Na_ccc
2946	'dust_ff ', & !< dust_ff
2947	'dust_f ', & !< dust_f
2948	'dust_c ', & !< dust_c
2949	'dust_cc ', & !< dust_cc
2950	'dust_ccc ', & !< dust_ccc
2951	'tpm10 ', & !< tpm10
2952	'tpm25 ', & !< tpm25
2953	'tss ', & !< tss
2954	'tdust ', & !< tdust
2955	'tc ', & !< tc
2956	'tcg ', & !< tcg
2957	'tsoa ', & !< tsoa
2958	'tnmvoc ', & !< tnmvoc
2959	'SOxa ', & !< SOxa
2960	'NOya ', & !< NOya
2961	'NHxa ', & !< NHxa
2962	'NO2_obs ', & !< NO2_obs
2963	'tpm10_biascorr', & !< tpm10_biascorr
2964	'tpm25_biascorr', & !< tpm25_biascorr
2965	'O3_biascorr ' /) !< o3_biascorr
2966	!
2967	!-- tracer mole mass:
2968	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
2969	xm_O * 2 + xm_N, & !< NO2
2970	xm_O + xm_N, & !< NO
2971	xm_O * 3, & !< O3
2972	xm_C + xm_O, & !< CO
2973	xm_H * 2 + xm_C + xm_O, & !< FORM
2974	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
2975	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
2976	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
2977	xm_H * 3 + xm_C, & !< PAR
2978	xm_H * 3 + xm_C * 2, & !< OLE
2979	xm_H * 4 + xm_C * 2, & !< ETH
2980	xm_H * 8 + xm_C * 7, & !< TOL
2981	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
2982	xm_H * 10 + xm_C * 8, & !< XYL
2983	xm_S + xm_O * 4, & !< SO4a_f
2984	xm_S + xm_O * 2, & !< SO2
2985	xm_H + xm_O * 2 + xm_N, & !< HNO2
2986	xm_H * 4 + xm_C, & !< CH4
2987	xm_H * 3 + xm_N, & !< NH3
2988	xm_O * 3 + xm_N, & !< NO3
2989	xm_H + xm_O, & !< OH
2990	xm_H + xm_O * 2, & !< HO2
2991	xm_O * 5 + xm_N * 2, & !< N2O5
2992	xm_S + xm_O * 4, & !< SO4a_c
2993	xm_H * 4 + xm_N, & !< NH4a_f
2994	xm_O * 3 + xm_N, & !< NO3a_f
2995	xm_O * 3 + xm_N, & !< NO3a_c
2996	xm_C * 2 + xm_O * 3, & !< C2O3
2997	xm_dummy, & !< XO2
2998	xm_dummy, & !< XO2N
2999	xm_dummy, & !< CRO
3000	xm_H + xm_O * 3 + xm_N, & !< HNO3
3001	xm_H * 2 + xm_O * 2, & !< H2O2
3002	xm_H * 8 + xm_C * 5, & !< ISO
3003	xm_dummy, & !< ISPD
3004	xm_dummy, & !< TO2
3005	xm_dummy, & !< OPEN
3006	xm_H * 16 + xm_C * 10, & !< TERP
3007	xm_dummy, & !< EC_f
3008	xm_dummy, & !< EC_c
3009	xm_dummy, & !< POM_f
3010	xm_dummy, & !< POM_c
3011	xm_dummy, & !< PPM_f
3012	xm_dummy, & !< PPM_c
3013	xm_Na, & !< Na_ff
3014	xm_Na, & !< Na_f
3015	xm_Na, & !< Na_c
3016	xm_Na, & !< Na_cc
3017	xm_Na, & !< Na_ccc
3018	xm_dummy, & !< dust_ff
3019	xm_dummy, & !< dust_f
3020	xm_dummy, & !< dust_c
3021	xm_dummy, & !< dust_cc
3022	xm_dummy, & !< dust_ccc
3023	xm_dummy, & !< tpm10
3024	xm_dummy, & !< tpm25
3025	xm_dummy, & !< tss
3026	xm_dummy, & !< tdust
3027	xm_dummy, & !< tc
3028	xm_dummy, & !< tcg
3029	xm_dummy, & !< tsoa
3030	xm_dummy, & !< tnmvoc
3031	xm_dummy, & !< SOxa
3032	xm_dummy, & !< NOya
3033	xm_dummy, & !< NHxa
3034	xm_O * 2 + xm_N, & !< NO2_obs
3035	xm_dummy, & !< tpm10_biascorr
3036	xm_dummy, & !< tpm25_biascorr
3037	xm_O * 3 /) !< o3_biascorr
3038	!
3039	!-- Initialize surface element m
3040	m = 0
3041	k = 0
3042	!
3043	!-- LSM or USM surface present at i,j:
3044	!-- Default surfaces are NOT considered for deposition
3045	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3046	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3047	!
3048	!--For LSM surfaces
3049
3050	IF ( match_lsm ) THEN
3051	!
3052	!-- Get surface element information at i,j:
3053	m = surf_lsm_h%start_index(j,i)
3054	k = surf_lsm_h%k(m)
3055	!
3056	!-- Get needed variables for surface element m
3057	ustar_lu = surf_lsm_h%us(m)
3058	z0h_lu = surf_lsm_h%z0h(m)
3059	r_aero_lu = surf_lsm_h%r_a(m)
3060	glrad = surf_lsm_h%rad_sw_in(m)
3061	lai = surf_lsm_h%lai(m)
3062	sai = lai + 1
3063	!
3064	!-- For small grid spacing neglect R_a
3065	IF ( dzw(k) <= 1.0 ) THEN
3066	r_aero_lu = 0.0_wp
3067	ENDIF
3068	!
3069	!-- Initialize lu's
3070	lu_palm = 0
3071	lu_dep = 0
3072	lup_palm = 0
3073	lup_dep = 0
3074	luw_palm = 0
3075	luw_dep = 0
3076	!
3077	!-- Initialize budgets
3078	bud_now_lu = 0.0_wp
3079	bud_now_lup = 0.0_wp
3080	bud_now_luw = 0.0_wp
3081	!
3082	!-- Get land use for i,j and assign to DEPAC lu
3083	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3084	lu_palm = surf_lsm_h%vegetation_type(m)
3085	IF ( lu_palm == ind_lu_user ) THEN
3086	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3087	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3088	ELSEIF ( lu_palm == ind_lu_b_soil ) THEN
3089	lu_dep = 9
3090	ELSEIF ( lu_palm == ind_lu_mixed_crops ) THEN
3091	lu_dep = 2
3092	ELSEIF ( lu_palm == ind_lu_s_grass ) THEN
3093	lu_dep = 1
3094	ELSEIF ( lu_palm == ind_lu_ev_needle_trees ) THEN
3095	lu_dep = 4
3096	ELSEIF ( lu_palm == ind_lu_de_needle_trees ) THEN
3097	lu_dep = 4
3098	ELSEIF ( lu_palm == ind_lu_ev_broad_trees ) THEN
3099	lu_dep = 12
3100	ELSEIF ( lu_palm == ind_lu_de_broad_trees ) THEN
3101	lu_dep = 5
3102	ELSEIF ( lu_palm == ind_lu_t_grass ) THEN
3103	lu_dep = 1
3104	ELSEIF ( lu_palm == ind_lu_desert ) THEN
3105	lu_dep = 9
3106	ELSEIF ( lu_palm == ind_lu_tundra ) THEN
3107	lu_dep = 8
3108	ELSEIF ( lu_palm == ind_lu_irr_crops ) THEN
3109	lu_dep = 2
3110	ELSEIF ( lu_palm == ind_lu_semidesert ) THEN
3111	lu_dep = 8
3112	ELSEIF ( lu_palm == ind_lu_ice ) THEN
3113	lu_dep = 10
3114	ELSEIF ( lu_palm == ind_lu_marsh ) THEN
3115	lu_dep = 8
3116	ELSEIF ( lu_palm == ind_lu_ev_shrubs ) THEN
3117	lu_dep = 14
3118	ELSEIF ( lu_palm == ind_lu_de_shrubs ) THEN
3119	lu_dep = 14
3120	ELSEIF ( lu_palm == ind_lu_mixed_forest ) THEN
3121	lu_dep = 4
3122	ELSEIF ( lu_palm == ind_lu_intrup_forest ) THEN
3123	lu_dep = 8
3124	ENDIF
3125	ENDIF
3126
3127	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3128	lup_palm = surf_lsm_h%pavement_type(m)
3129	IF ( lup_palm == ind_lup_user ) THEN
3130	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3131	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3132	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3133	lup_dep = 9
3134	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3135	lup_dep = 9
3136	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3137	lup_dep = 9
3138	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3139	lup_dep = 9
3140	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3141	lup_dep = 9
3142	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3143	lup_dep = 9
3144	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3145	lup_dep = 9
3146	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3147	lup_dep = 9
3148	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3149	lup_dep = 9
3150	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3151	lup_dep = 9
3152	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3153	lup_dep = 9
3154	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3155	lup_dep = 9
3156	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3157	lup_dep = 9
3158	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3159	lup_dep = 9
3160	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3161	lup_dep = 9
3162	ENDIF
3163	ENDIF
3164
3165	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3166	luw_palm = surf_lsm_h%water_type(m)
3167	IF ( luw_palm == ind_luw_user ) THEN
3168	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3169	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3170	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3171	luw_dep = 13
3172	ELSEIF ( luw_palm == ind_luw_river ) THEN
3173	luw_dep = 13
3174	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3175	luw_dep = 6
3176	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3177	luw_dep = 13
3178	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3179	luw_dep = 13
3180	ENDIF
3181	ENDIF
3182	!
3183	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3184	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3185	nwet = 1
3186	ELSE
3187	nwet = 0
3188	ENDIF
3189	!
3190	!-- Compute length of time step
3191	IF ( call_chem_at_all_substeps ) THEN
3192	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3193	ELSE
3194	dt_chem = dt_3d
3195	ENDIF
3196
3197	dh = dzw(k)
3198	inv_dh = 1.0_wp / dh
3199	dt_dh = dt_chem/dh
3200	!
3201	!-- Concentration at i,j,k
3202	DO lsp = 1, nspec
3203	cc(lsp) = chem_species(lsp)%conc(k,j,i)
3204	ENDDO
3205
3206	!-- Temperature at i,j,k
3207	ttemp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3208
3209	ts = ttemp - 273.15 !< in degrees celcius
3210	!
3211	!-- Viscosity of air
3212	visc = 1.496e-6 * ttemp**1.5 / (ttemp+120.0)
3213	!
3214	!-- Air density at k
3215	dens = rho_air_zw(k)
3216	!
3217	!-- Calculate relative humidity from specific humidity for DEPAC
3218	qv_tmp = MAX(q(k,j,i),0.0_wp)
3219	relh = relativehumidity_from_specifichumidity(qv_tmp, ttemp, hyp(k) )
3220	!
3221	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3222	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3223	!
3224	!-- Vegetation
3225	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3226
3227	slinnfac = 1.0_wp
3228	!
3229	!-- Get deposition velocity vd
3230	DO lsp = 1, nvar
3231	!
3232	!-- Initialize
3233	vs = 0.0_wp
3234	vd_lu = 0.0_wp
3235	Rs = 0.0_wp
3236	Rb = 0.0_wp
3237	Rc_tot = 0.0_wp
3238	IF ( spc_names(lsp) == 'PM10' ) THEN
3239	part_type = 1
3240	!
3241	!-- Sedimentation velocity
3242	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3243	particle_pars(ind_p_size, part_type), &
3244	particle_pars(ind_p_slip, part_type), &
3245	visc)
3246
3247	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3248	vs, &
3249	particle_pars(ind_p_size, part_type), &
3250	particle_pars(ind_p_slip, part_type), &
3251	nwet, ttemp, dens, visc, &
3252	lu_dep, &
3253	r_aero_lu, ustar_lu )
3254
3255	bud_now_lu(lsp) = - cc(lsp) * &
3256	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3257
3258
3259	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3260	part_type = 2
3261	!
3262	!-- Sedimentation velocity
3263	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3264	particle_pars(ind_p_size, part_type), &
3265	particle_pars(ind_p_slip, part_type), &
3266	visc)
3267
3268	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3269	vs, &
3270	particle_pars(ind_p_size, part_type), &
3271	particle_pars(ind_p_slip, part_type), &
3272	nwet, ttemp, dens, visc, &
3273	lu_dep , &
3274	r_aero_lu, ustar_lu )
3275
3276	bud_now_lu(lsp) = - cc(lsp) * &
3277	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3278
3279	ELSE !< GASES
3280	!
3281	!-- Read spc_name of current species for gas parameter
3282	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3283	i_pspec = 0
3284	DO pspec = 1, nposp
3285	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3286	i_pspec = pspec
3287	END IF
3288	ENDDO
3289
3290	ELSE
3291	!
3292	!-- For now species not deposited
3293	CYCLE
3294	ENDIF
3295	!
3296	!-- Factor used for conversion from ppb to ug/m3 :
3297	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3298	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3299	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3300	!-- thus:
3301	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3302	!-- Use density at k:
3303
3304	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3305	!
3306	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3307	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3308	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3309	!
3310	!-- Diffusivity for DEPAC relevant gases
3311	!-- Use default value
3312	diffc = 0.11e-4
3313	!
3314	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3315	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3316	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3317	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3318	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3319	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3320	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3321	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3322	!
3323	!-- Get quasi-laminar boundary layer resistance Rb:
3324	CALL get_rb_cell( (lu_dep == ilu_water_sea) .OR. (lu_dep == ilu_water_inland), &
3325	z0h_lu, ustar_lu, diffc, &
3326	Rb )
3327	!
3328	!-- Get Rc_tot
3329	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, cos_zenith, &
3330	relh, lai, sai, nwet, lu_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3331	r_aero_lu , Rb )
3332	!
3333	!-- Calculate budget
3334	IF ( Rc_tot <= 0.0 ) THEN
3335
3336	bud_now_lu(lsp) = 0.0_wp
3337
3338	ELSE
3339
3340	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3341
3342	bud_now_lu(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3343	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3344	ENDIF
3345
3346	ENDIF
3347	ENDDO
3348	ENDIF
3349	!
3350	!-- Pavement
3351	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3352	!
3353	!-- No vegetation on pavements:
3354	lai = 0.0_wp
3355	sai = 0.0_wp
3356
3357	slinnfac = 1.0_wp
3358	!
3359	!-- Get vd
3360	DO lsp = 1, nvar
3361	!
3362	!-- Initialize
3363	vs = 0.0_wp
3364	vd_lu = 0.0_wp
3365	Rs = 0.0_wp
3366	Rb = 0.0_wp
3367	Rc_tot = 0.0_wp
3368	IF ( spc_names(lsp) == 'PM10' ) THEN
3369	part_type = 1
3370	!
3371	!-- Sedimentation velocity:
3372	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3373	particle_pars(ind_p_size, part_type), &
3374	particle_pars(ind_p_slip, part_type), &
3375	visc)
3376
3377	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3378	vs, &
3379	particle_pars(ind_p_size, part_type), &
3380	particle_pars(ind_p_slip, part_type), &
3381	nwet, ttemp, dens, visc, &
3382	lup_dep, &
3383	r_aero_lu, ustar_lu )
3384
3385	bud_now_lup(lsp) = - cc(lsp) * &
3386	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3387
3388
3389	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3390	part_type = 2
3391	!
3392	!-- Sedimentation velocity:
3393	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3394	particle_pars(ind_p_size, part_type), &
3395	particle_pars(ind_p_slip, part_type), &
3396	visc)
3397
3398	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3399	vs, &
3400	particle_pars(ind_p_size, part_type), &
3401	particle_pars(ind_p_slip, part_type), &
3402	nwet, ttemp, dens, visc, &
3403	lup_dep, &
3404	r_aero_lu, ustar_lu )
3405
3406	bud_now_lup(lsp) = - cc(lsp) * &
3407	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3408
3409	ELSE !<GASES
3410	!
3411	!-- Read spc_name of current species for gas parameter
3412
3413	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3414	i_pspec = 0
3415	DO pspec = 1, nposp
3416	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3417	i_pspec = pspec
3418	END IF
3419	ENDDO
3420
3421	ELSE
3422	!
3423	!-- For now species not deposited
3424	CYCLE
3425	ENDIF
3426	!
3427	!-- Factor used for conversion from ppb to ug/m3 :
3428	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3429	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3430	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3431	!-- thus:
3432	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3433	!-- Use density at lowest layer:
3434
3435	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3436	!
3437	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3438	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3439	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3440	!
3441	!-- Diffusivity for DEPAC relevant gases
3442	!-- Use default value
3443	diffc = 0.11e-4
3444	!
3445	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3446	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3447	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3448	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3449	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3450	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3451	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3452	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3453	!
3454	!-- Get quasi-laminar boundary layer resistance Rb:
3455	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3456	z0h_lu, ustar_lu, diffc, Rb )
3457	!
3458	!-- Get Rc_tot
3459	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, &
3460	glrad, cos_zenith, relh, lai, sai, nwet, lup_dep, 2, &
3461	rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3462	r_aero_lu , Rb )
3463	!
3464	!-- Calculate budget
3465	IF ( Rc_tot <= 0.0 ) THEN
3466	bud_now_lup(lsp) = 0.0_wp
3467	ELSE
3468	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3469	bud_now_lup(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3470	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3471	ENDIF
3472
3473	ENDIF
3474	ENDDO
3475	ENDIF
3476	!
3477	!-- Water
3478	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3479	!
3480	!-- No vegetation on water:
3481	lai = 0.0_wp
3482	sai = 0.0_wp
3483	slinnfac = 1.0_wp
3484	!
3485	!-- Get vd
3486	DO lsp = 1, nvar
3487	!
3488	!-- Initialize
3489	vs = 0.0_wp
3490	vd_lu = 0.0_wp
3491	Rs = 0.0_wp
3492	Rb = 0.0_wp
3493	Rc_tot = 0.0_wp
3494	IF ( spc_names(lsp) == 'PM10' ) THEN
3495	part_type = 1
3496	!
3497	!-- Sedimentation velocity:
3498	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3499	particle_pars(ind_p_size, part_type), &
3500	particle_pars(ind_p_slip, part_type), &
3501	visc)
3502
3503	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3504	vs, &
3505	particle_pars(ind_p_size, part_type), &
3506	particle_pars(ind_p_slip, part_type), &
3507	nwet, ttemp, dens, visc, &
3508	luw_dep, &
3509	r_aero_lu, ustar_lu )
3510
3511	bud_now_luw(lsp) = - cc(lsp) * &
3512	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3513
3514	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3515	part_type = 2
3516	!
3517	!-- Sedimentation velocity:
3518	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3519	particle_pars(ind_p_size, part_type), &
3520	particle_pars(ind_p_slip, part_type), &
3521	visc)
3522
3523	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3524	vs, &
3525	particle_pars(ind_p_size, part_type), &
3526	particle_pars(ind_p_slip, part_type), &
3527	nwet, ttemp, dens, visc, &
3528	luw_dep, &
3529	r_aero_lu, ustar_lu )
3530
3531	bud_now_luw(lsp) = - cc(lsp) * &
3532	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3533
3534	ELSE !<GASES
3535	!
3536	!-- Read spc_name of current species for gas PARAMETER
3537
3538	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3539	i_pspec = 0
3540	DO pspec = 1, nposp
3541	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3542	i_pspec = pspec
3543	END IF
3544	ENDDO
3545
3546	ELSE
3547	!
3548	!-- For now species not deposited
3549	CYCLE
3550	ENDIF
3551	!
3552	!-- Factor used for conversion from ppb to ug/m3 :
3553	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3554	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3555	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3556	!-- thus:
3557	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3558	!-- Use density at lowest layer:
3559
3560	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3561	!
3562	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3563	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3564	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3565	!
3566	!-- Diffusivity for DEPAC relevant gases
3567	!-- Use default value
3568	diffc = 0.11e-4
3569	!
3570	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3571	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3572	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3573	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3574	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3575	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3576	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3577	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3578	!
3579	!-- Get quasi-laminar boundary layer resistance Rb:
3580	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3581	z0h_lu, ustar_lu, diffc, rb )
3582
3583	!-- Get Rc_tot
3584	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, &
3585	glrad, cos_zenith, relh, lai, sai, nwet, luw_dep, 2, &
3586	rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3587	r_aero_lu , Rb )
3588	!
3589	!-- Calculate budget
3590	IF ( Rc_tot <= 0.0 ) THEN
3591
3592	bud_now_luw(lsp) = 0.0_wp
3593
3594	ELSE
3595
3596	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3597
3598	bud_now_luw(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3599	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3600	ENDIF
3601
3602	ENDIF
3603	ENDDO
3604	ENDIF
3605
3606
3607	bud_now = 0.0_wp
3608	!
3609	!-- Calculate overall budget for surface m and adapt concentration
3610	DO lsp = 1, nspec
3611
3612	bud_now(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_now_lu(lsp) + &
3613	surf_lsm_h%frac(ind_pav_green,m) * bud_now_lup(lsp) + &
3614	surf_lsm_h%frac(ind_wat_win,m) * bud_now_luw(lsp)
3615	!
3616	!-- Compute new concentration:
3617	cc(lsp) = cc(lsp) + bud_now(lsp) * inv_dh
3618
3619	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, cc(lsp))
3620
3621	ENDDO
3622
3623	ENDIF
3624	!
3625	!-- For USM surfaces
3626
3627	IF ( match_usm ) THEN
3628	!
3629	!-- Get surface element information at i,j:
3630	m = surf_usm_h%start_index(j,i)
3631	k = surf_usm_h%k(m)
3632	!
3633	!-- Get needed variables for surface element m
3634	ustar_lu = surf_usm_h%us(m)
3635	z0h_lu = surf_usm_h%z0h(m)
3636	r_aero_lu = surf_usm_h%r_a(m)
3637	glrad = surf_usm_h%rad_sw_in(m)
3638	lai = surf_usm_h%lai(m)
3639	sai = lai + 1
3640	!
3641	!-- For small grid spacing neglect R_a
3642	IF ( dzw(k) <= 1.0 ) THEN
3643	r_aero_lu = 0.0_wp
3644	ENDIF
3645	!
3646	!-- Initialize lu's
3647	luu_palm = 0
3648	luu_dep = 0
3649	lug_palm = 0
3650	lug_dep = 0
3651	lud_palm = 0
3652	lud_dep = 0
3653	!
3654	!-- Initialize budgets
3655	bud_now_luu = 0.0_wp
3656	bud_now_lug = 0.0_wp
3657	bud_now_lud = 0.0_wp
3658	!
3659	!-- Get land use for i,j and assign to DEPAC lu
3660	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
3661	!
3662	!-- For green urban surfaces (e.g. green roofs
3663	!-- assume LU short grass
3664	lug_palm = ind_lu_s_grass
3665	IF ( lug_palm == ind_lu_user ) THEN
3666	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3667	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
3668	ELSEIF ( lug_palm == ind_lu_b_soil ) THEN
3669	lug_dep = 9
3670	ELSEIF ( lug_palm == ind_lu_mixed_crops ) THEN
3671	lug_dep = 2
3672	ELSEIF ( lug_palm == ind_lu_s_grass ) THEN
3673	lug_dep = 1
3674	ELSEIF ( lug_palm == ind_lu_ev_needle_trees ) THEN
3675	lug_dep = 4
3676	ELSEIF ( lug_palm == ind_lu_de_needle_trees ) THEN
3677	lug_dep = 4
3678	ELSEIF ( lug_palm == ind_lu_ev_broad_trees ) THEN
3679	lug_dep = 12
3680	ELSEIF ( lug_palm == ind_lu_de_broad_trees ) THEN
3681	lug_dep = 5
3682	ELSEIF ( lug_palm == ind_lu_t_grass ) THEN
3683	lug_dep = 1
3684	ELSEIF ( lug_palm == ind_lu_desert ) THEN
3685	lug_dep = 9
3686	ELSEIF ( lug_palm == ind_lu_tundra ) THEN
3687	lug_dep = 8
3688	ELSEIF ( lug_palm == ind_lu_irr_crops ) THEN
3689	lug_dep = 2
3690	ELSEIF ( lug_palm == ind_lu_semidesert ) THEN
3691	lug_dep = 8
3692	ELSEIF ( lug_palm == ind_lu_ice ) THEN
3693	lug_dep = 10
3694	ELSEIF ( lug_palm == ind_lu_marsh ) THEN
3695	lug_dep = 8
3696	ELSEIF ( lug_palm == ind_lu_ev_shrubs ) THEN
3697	lug_dep = 14
3698	ELSEIF ( lug_palm == ind_lu_de_shrubs ) THEN
3699	lug_dep = 14
3700	ELSEIF ( lug_palm == ind_lu_mixed_forest ) THEN
3701	lug_dep = 4
3702	ELSEIF ( lug_palm == ind_lu_intrup_forest ) THEN
3703	lug_dep = 8
3704	ENDIF
3705	ENDIF
3706
3707	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3708	!
3709	!-- For walls in USM assume concrete walls/roofs,
3710	!-- assumed LU class desert as also assumed for
3711	!-- pavements in LSM
3712	luu_palm = ind_lup_conc
3713	IF ( luu_palm == ind_lup_user ) THEN
3714	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3715	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
3716	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
3717	luu_dep = 9
3718	ELSEIF ( luu_palm == ind_lup_asph ) THEN
3719	luu_dep = 9
3720	ELSEIF ( luu_palm == ind_lup_conc ) THEN
3721	luu_dep = 9
3722	ELSEIF ( luu_palm == ind_lup_sett ) THEN
3723	luu_dep = 9
3724	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
3725	luu_dep = 9
3726	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
3727	luu_dep = 9
3728	ELSEIF ( luu_palm == ind_lup_metal ) THEN
3729	luu_dep = 9
3730	ELSEIF ( luu_palm == ind_lup_wood ) THEN
3731	luu_dep = 9
3732	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
3733	luu_dep = 9
3734	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
3735	luu_dep = 9
3736	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
3737	luu_dep = 9
3738	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
3739	luu_dep = 9
3740	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
3741	luu_dep = 9
3742	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
3743	luu_dep = 9
3744	ELSEIF ( luu_palm == ind_lup_clay ) THEN
3745	luu_dep = 9
3746	ENDIF
3747	ENDIF
3748
3749	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
3750	!
3751	!-- For windows in USM assume metal as this is
3752	!-- as close as we get, assumed LU class desert
3753	!-- as also assumed for pavements in LSM
3754	lud_palm = ind_lup_metal
3755	IF ( lud_palm == ind_lup_user ) THEN
3756	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3757	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
3758	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
3759	lud_dep = 9
3760	ELSEIF ( lud_palm == ind_lup_asph ) THEN
3761	lud_dep = 9
3762	ELSEIF ( lud_palm == ind_lup_conc ) THEN
3763	lud_dep = 9
3764	ELSEIF ( lud_palm == ind_lup_sett ) THEN
3765	lud_dep = 9
3766	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
3767	lud_dep = 9
3768	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
3769	lud_dep = 9
3770	ELSEIF ( lud_palm == ind_lup_metal ) THEN
3771	lud_dep = 9
3772	ELSEIF ( lud_palm == ind_lup_wood ) THEN
3773	lud_dep = 9
3774	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
3775	lud_dep = 9
3776	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
3777	lud_dep = 9
3778	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
3779	lud_dep = 9
3780	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
3781	lud_dep = 9
3782	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
3783	lud_dep = 9
3784	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
3785	lud_dep = 9
3786	ELSEIF ( lud_palm == ind_lup_clay ) THEN
3787	lud_dep = 9
3788	ENDIF
3789	ENDIF
3790	!
3791	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
3792	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
3793	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
3794	! nwet = 1
3795	!ELSE
3796	nwet = 0
3797	!ENDIF
3798	!
3799	!-- Compute length of time step
3800	IF ( call_chem_at_all_substeps ) THEN
3801	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3802	ELSE
3803	dt_chem = dt_3d
3804	ENDIF
3805
3806	dh = dzw(k)
3807	inv_dh = 1.0_wp / dh
3808	dt_dh = dt_chem/dh
3809	!
3810	!-- Concentration at i,j,k
3811	DO lsp = 1, nspec
3812	cc(lsp) = chem_species(lsp)%conc(k,j,i)
3813	ENDDO
3814	!
3815	!-- Temperature at i,j,k
3816	ttemp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3817
3818	ts = ttemp - 273.15 !< in degrees celcius
3819	!
3820	!-- Viscosity of air
3821	visc = 1.496e-6 * ttemp**1.5 / (ttemp+120.0)
3822	!
3823	!-- Air density at k
3824	dens = rho_air_zw(k)
3825	!
3826	!-- Calculate relative humidity from specific humidity for DEPAC
3827	qv_tmp = MAX(q(k,j,i),0.0_wp)
3828	relh = relativehumidity_from_specifichumidity(qv_tmp, ttemp, hyp(nzb) )
3829	!
3830	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3831	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3832	!
3833	!-- Walls/roofs
3834	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3835	!
3836	!-- No vegetation on non-green walls:
3837	lai = 0.0_wp
3838	sai = 0.0_wp
3839
3840	slinnfac = 1.0_wp
3841	!
3842	!-- Get vd
3843	DO lsp = 1, nvar
3844	!
3845	!-- Initialize
3846	vs = 0.0_wp
3847	vd_lu = 0.0_wp
3848	Rs = 0.0_wp
3849	Rb = 0.0_wp
3850	Rc_tot = 0.0_wp
3851	IF (spc_names(lsp) == 'PM10' ) THEN
3852	part_type = 1
3853	!
3854	!-- Sedimentation velocity
3855	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3856	particle_pars(ind_p_size, part_type), &
3857	particle_pars(ind_p_slip, part_type), &
3858	visc)
3859
3860	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3861	vs, &
3862	particle_pars(ind_p_size, part_type), &
3863	particle_pars(ind_p_slip, part_type), &
3864	nwet, ttemp, dens, visc, &
3865	luu_dep, &
3866	r_aero_lu, ustar_lu )
3867
3868	bud_now_luu(lsp) = - cc(lsp) * &
3869	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3870
3871	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3872	part_type = 2
3873	!
3874	!-- Sedimentation velocity
3875	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3876	particle_pars(ind_p_size, part_type), &
3877	particle_pars(ind_p_slip, part_type), &
3878	visc)
3879
3880	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3881	vs, &
3882	particle_pars(ind_p_size, part_type), &
3883	particle_pars(ind_p_slip, part_type), &
3884	nwet, ttemp, dens, visc, &
3885	luu_dep , &
3886	r_aero_lu, ustar_lu )
3887
3888	bud_now_luu(lsp) = - cc(lsp) * &
3889	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3890
3891	ELSE !< GASES
3892	!
3893	!-- Read spc_name of current species for gas parameter
3894
3895	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3896	i_pspec = 0
3897	DO pspec = 1, nposp
3898	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3899	i_pspec = pspec
3900	END IF
3901	ENDDO
3902	ELSE
3903	!
3904	!-- For now species not deposited
3905	CYCLE
3906	ENDIF
3907	!
3908	!-- Factor used for conversion from ppb to ug/m3 :
3909	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3910	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3911	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3912	!-- thus:
3913	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3914	!-- Use density at k:
3915
3916	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3917
3918	!
3919	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3920	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3921	!-- catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3922	!
3923	!-- Diffusivity for DEPAC relevant gases
3924	!-- Use default value
3925	diffc = 0.11e-4
3926	!
3927	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3928	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3929	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3930	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3931	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3932	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3933	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3934	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3935	!
3936	!-- Get quasi-laminar boundary layer resistance Rb:
3937	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
3938	z0h_lu, ustar_lu, diffc, &
3939	Rb )
3940	!
3941	!-- Get Rc_tot
3942	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, &
3943	glrad, cos_zenith, relh, lai, sai, nwet, luu_dep, 2, &
3944	rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3945	r_aero_lu, rb )
3946	!
3947	!-- Calculate budget
3948	IF ( Rc_tot <= 0.0 ) THEN
3949
3950	bud_now_luu(lsp) = 0.0_wp
3951
3952	ELSE
3953
3954	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3955
3956	bud_now_luu(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3957	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3958	ENDIF
3959
3960	ENDIF
3961	ENDDO
3962	ENDIF
3963	!
3964	!-- Green usm surfaces
3965	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
3966
3967	slinnfac = 1.0_wp
3968	!
3969	!-- Get vd
3970	DO lsp = 1, nvar
3971	!
3972	!-- Initialize
3973	vs = 0.0_wp
3974	vd_lu = 0.0_wp
3975	Rs = 0.0_wp
3976	Rb = 0.0_wp
3977	Rc_tot = 0.0_wp
3978	IF ( spc_names(lsp) == 'PM10' ) THEN
3979	part_type = 1
3980	!
3981	!-- Sedimentation velocity
3982	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3983	particle_pars(ind_p_size, part_type), &
3984	particle_pars(ind_p_slip, part_type), &
3985	visc)
3986
3987	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3988	vs, &
3989	particle_pars(ind_p_size, part_type), &
3990	particle_pars(ind_p_slip, part_type), &
3991	nwet, ttemp, dens, visc, &
3992	lug_dep, &
3993	r_aero_lu, ustar_lu )
3994
3995	bud_now_lug(lsp) = - cc(lsp) * &
3996	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3997
3998	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3999	part_type = 2
4000	!
4001	!-- Sedimentation velocity
4002	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4003	particle_pars(ind_p_size, part_type), &
4004	particle_pars(ind_p_slip, part_type), &
4005	visc)
4006
4007	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4008	vs, &
4009	particle_pars(ind_p_size, part_type), &
4010	particle_pars(ind_p_slip, part_type), &
4011	nwet, ttemp, dens, visc, &
4012	lug_dep, &
4013	r_aero_lu, ustar_lu )
4014
4015	bud_now_lug(lsp) = - cc(lsp) * &
4016	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4017
4018	ELSE !< GASES
4019	!
4020	!-- Read spc_name of current species for gas parameter
4021
4022	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4023	i_pspec = 0
4024	DO pspec = 1, nposp
4025	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4026	i_pspec = pspec
4027	END IF
4028	ENDDO
4029	ELSE
4030	!
4031	!-- For now species not deposited
4032	CYCLE
4033	ENDIF
4034	!
4035	!-- Factor used for conversion from ppb to ug/m3 :
4036	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4037	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4038	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4039	!-- thus:
4040	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4041	!-- Use density at k:
4042
4043	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4044	!
4045	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4046	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4047	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4048	!
4049	!-- Diffusivity for DEPAC relevant gases
4050	!-- Use default value
4051	diffc = 0.11e-4
4052	!
4053	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4054	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4055	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4056	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4057	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4058	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4059	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4060	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4061	!
4062	!-- Get quasi-laminar boundary layer resistance Rb:
4063	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4064	z0h_lu, ustar_lu, diffc, &
4065	Rb )
4066	!
4067	!-- Get Rc_tot
4068	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, &
4069	glrad, cos_zenith, relh, lai, sai, nwet, lug_dep, 2, &
4070	rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4071	r_aero_lu , Rb )
4072	!
4073	!-- Calculate budget
4074	IF ( Rc_tot <= 0.0 ) THEN
4075
4076	bud_now_lug(lsp) = 0.0_wp
4077
4078	ELSE
4079
4080	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4081
4082	bud_now_lug(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4083	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4084	ENDIF
4085
4086	ENDIF
4087	ENDDO
4088	ENDIF
4089	!
4090	!-- Windows
4091	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4092	!
4093	!-- No vegetation on windows:
4094	lai = 0.0_wp
4095	sai = 0.0_wp
4096
4097	slinnfac = 1.0_wp
4098	!
4099	!-- Get vd
4100	DO lsp = 1, nvar
4101	!
4102	!-- Initialize
4103	vs = 0.0_wp
4104	vd_lu = 0.0_wp
4105	Rs = 0.0_wp
4106	Rb = 0.0_wp
4107	Rc_tot = 0.0_wp
4108	IF ( spc_names(lsp) == 'PM10' ) THEN
4109	part_type = 1
4110	!
4111	!-- Sedimentation velocity
4112	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4113	particle_pars(ind_p_size, part_type), &
4114	particle_pars(ind_p_slip, part_type), &
4115	visc)
4116
4117	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4118	particle_pars(ind_p_size, part_type), &
4119	particle_pars(ind_p_slip, part_type), &
4120	nwet, ttemp, dens, visc, &
4121	lud_dep, r_aero_lu, ustar_lu )
4122
4123	bud_now_lud(lsp) = - cc(lsp) * &
4124	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4125
4126	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4127	part_type = 2
4128	!
4129	!-- Sedimentation velocity
4130	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4131	particle_pars(ind_p_size, part_type), &
4132	particle_pars(ind_p_slip, part_type), &
4133	visc)
4134
4135	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4136	particle_pars(ind_p_size, part_type), &
4137	particle_pars(ind_p_slip, part_type), &
4138	nwet, ttemp, dens, visc, &
4139	lud_dep, &
4140	r_aero_lu, ustar_lu )
4141
4142	bud_now_lud(lsp) = - cc(lsp) * &
4143	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4144
4145	ELSE !< GASES
4146	!
4147	!-- Read spc_name of current species for gas PARAMETER
4148
4149	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4150	i_pspec = 0
4151	DO pspec = 1, nposp
4152	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4153	i_pspec = pspec
4154	END IF
4155	ENDDO
4156	ELSE
4157	!
4158	!-- For now species not deposited
4159	CYCLE
4160	ENDIF
4161	!
4162	!-- Factor used for conversion from ppb to ug/m3 :
4163	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4164	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4165	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4166	!-- thus:
4167	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4168	!-- Use density at k:
4169
4170	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4171	!
4172	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4173	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4174	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4175	!
4176	!-- Diffusivity for DEPAC relevant gases
4177	!-- Use default value
4178	diffc = 0.11e-4
4179	!
4180	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4181	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4182	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4183	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4184	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4185	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4186	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4187	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4188	!
4189	!-- Get quasi-laminar boundary layer resistance Rb:
4190	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4191	z0h_lu, ustar_lu, diffc, rb )
4192	!
4193	!-- Get Rc_tot
4194	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, &
4195	glrad, cos_zenith, relh, lai, sai, nwet, lud_dep, 2, &
4196	rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4197	r_aero_lu , rb )
4198	!
4199	!-- Calculate budget
4200	IF ( Rc_tot <= 0.0 ) THEN
4201
4202	bud_now_lud(lsp) = 0.0_wp
4203
4204	ELSE
4205
4206	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4207
4208	bud_now_lud(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4209	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4210	ENDIF
4211
4212	ENDIF
4213	ENDDO
4214	ENDIF
4215
4216
4217	bud_now = 0.0_wp
4218	!
4219	!-- Calculate overall budget for surface m and adapt concentration
4220	DO lsp = 1, nspec
4221
4222
4223	bud_now(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_now_luu(lsp) + &
4224	surf_usm_h%frac(ind_pav_green,m) * bud_now_lug(lsp) + &
4225	surf_usm_h%frac(ind_wat_win,m) * bud_now_lud(lsp)
4226	!
4227	!-- Compute new concentration
4228	cc(lsp) = cc(lsp) + bud_now(lsp) * inv_dh
4229
4230	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, cc(lsp) )
4231
4232	ENDDO
4233
4234	ENDIF
4235
4236
4237	END SUBROUTINE chem_depo
4238
4239
4240	!------------------------------------------------------------------------------!
4241	! Description:
4242	! ------------
4243	!> Subroutine to compute total canopy (or surface) resistance Rc for gases
4244	!>
4245	!> DEPAC:
4246	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4247	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4248	!>
4249	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4250	!> van Zanten et al., 2010.
4251	!------------------------------------------------------------------------------!
4252	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, glrad, sinphi, &
4253	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, catm, diffc, &
4254	ra, rb )
4255	!
4256	!-- Some of depac arguments are OPTIONAL:
4257	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4258	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4259	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4260	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4261	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4262	!--
4263	!-- C. compute effective Rc based on compensation points (used for OPS):
4264	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4265	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4266	!-- ra, rb, rc_eff)
4267	!-- X1. Extra (OPTIONAL) output variables:
4268	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4269	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4270	!-- ra, rb, rc_eff, &
4271	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4272	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4273	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4274	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4275	!-- ra, rb, rc_eff, &
4276	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4277	!-- calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4278
4279	IMPLICIT NONE
4280
4281	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4282	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4283	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4284	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4285	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4286	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4287	!< iratns = 1: low NH3/SO2
4288	!< iratns = 2: high NH3/SO2
4289	!< iratns = 3: very low NH3/SO2
4290	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S. hemisphere not possible)
4291	REAL(wp), INTENT(IN) :: t !< temperature (C)
4292	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
4293	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
4294	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4295	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4296	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
4297	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and stems)
4298	REAL(wp), INTENT(IN) :: diffc !< diffusivity
4299	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
4300	REAL(wp), INTENT(IN) :: catm !< actual atmospheric concentration (ug/m3)
4301	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
4302	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
4303
4304	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4305	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4306	! !< [= 0 for species that don't have a compensation
4307	!-- Local variables:
4308	!
4309	!-- Component number taken from component name, paramteres matched with include files
4310	INTEGER(iwp) :: icmp
4311	!
4312	!-- Component numbers:
4313	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
4314	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
4315	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
4316	INTEGER(iwp), PARAMETER :: icmp_no = 4
4317	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
4318	INTEGER(iwp), PARAMETER :: icmp_co = 6
4319	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
4320	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
4321	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
4322	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
4323
4324	LOGICAL :: ready !< Rc has been set:
4325	!< = 1 -> constant Rc
4326	!< = 2 -> temperature dependent Rc
4327	!
4328	!-- Vegetation indicators:
4329	LOGICAL :: lai_present !< leaves are present for current land use type
4330	LOGICAL :: sai_present !< vegetation is present for current land use type
4331
4332	! REAL(wp) :: laimax !< maximum leaf area index (-)
4333	REAL(wp) :: gw !< external leaf conductance (m/s)
4334	REAL(wp) :: gstom !< stomatal conductance (m/s)
4335	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
4336	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
4337	REAL(wp) :: cw !< external leaf surface compensation point (ug/m3)
4338	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
4339	REAL(wp) :: csoil !< soil compensation point (ug/m3)
4340	!
4341	!-- Next statement is just to avoid compiler warning about unused variable
4342	IF ( day_of_year == 0 .OR. ( catm + lat + ra + rb ) > 0.0_wp ) CONTINUE
4343	!
4344	!-- Define component number
4345	SELECT CASE ( TRIM( compnam ) )
4346
4347	CASE ( 'O3', 'o3' )
4348	icmp = icmp_o3
4349
4350	CASE ( 'SO2', 'so2' )
4351	icmp = icmp_so2
4352
4353	CASE ( 'NO2', 'no2' )
4354	icmp = icmp_no2
4355
4356	CASE ( 'NO', 'no' )
4357	icmp = icmp_no
4358
4359	CASE ( 'NH3', 'nh3' )
4360	icmp = icmp_nh3
4361
4362	CASE ( 'CO', 'co' )
4363	icmp = icmp_co
4364
4365	CASE ( 'NO3', 'no3' )
4366	icmp = icmp_no3
4367
4368	CASE ( 'HNO3', 'hno3' )
4369	icmp = icmp_hno3
4370
4371	CASE ( 'N2O5', 'n2o5' )
4372	icmp = icmp_n2o5
4373
4374	CASE ( 'H2O2', 'h2o2' )
4375	icmp = icmp_h2o2
4376
4377	CASE default
4378	!
4379	!-- Component not part of DEPAC --> not deposited
4380	RETURN
4381
4382	END SELECT
4383
4384	!
4385	!-- Inititalize
4386	gw = 0.0_wp
4387	gstom = 0.0_wp
4388	gsoil_eff = 0.0_wp
4389	gc_tot = 0.0_wp
4390	cw = 0.0_wp
4391	cstom = 0.0_wp
4392	csoil = 0.0_wp
4393	!
4394	!-- Check whether vegetation is present:
4395	lai_present = ( lai > 0.0 )
4396	sai_present = ( sai > 0.0 )
4397	!
4398	!-- Set Rc (i.e. rc_tot) in special cases:
4399	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4400	!
4401	!-- If Rc is not set:
4402	IF ( .NOT. ready ) then
4403	!
4404	!-- External conductance:
4405	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
4406	!
4407	!-- Stomatal conductance:
4408	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, glrad, sinphi, t, rh, diffc, gstom, p )
4409	!
4410	!-- Effective soil conductance:
4411	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
4412	!
4413	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
4414	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
4415	!
4416	!-- Needed to include compensation point for NH3
4417	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
4418	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
4419	!-- lai_present, sai_present, &
4420	!-- ccomp_tot, &
4421	!-- catm=catm,c_ave_prev_nh3=c_ave_prev_nh3, &
4422	!-- c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
4423	!-- tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
4424	!
4425	!-- Effective Rc based on compensation points:
4426	!-- IF ( present(rc_eff) ) then
4427	!-- check on required arguments:
4428	!-- IF ( (.not. present(catm)) .OR. (.not. present(ra)) .OR. (.not. present(rb)) ) then
4429	!-- stop 'output argument rc_eff requires input arguments catm, ra and rb'
4430	!-- END IF
4431	!
4432	!-- Compute rc_eff :
4433	! CALL rc_comp_point_rc_eff(ccomp_tot,catm,ra,rb,rc_tot,rc_eff)
4434	! ENDIF
4435	ENDIF
4436
4437	END SUBROUTINE drydepos_gas_depac
4438
4439
4440	!------------------------------------------------------------------------------!
4441	! Description:
4442	! ------------
4443	!> Subroutine to compute total canopy resistance in special cases
4444	!------------------------------------------------------------------------------!
4445	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4446
4447	IMPLICIT NONE
4448
4449	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4450
4451	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4452	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4453	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4454
4455	REAL(wp), INTENT(IN) :: t !< temperature (C)
4456
4457	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4458	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4459
4460	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
4461	!< = 1 -> constant Rc
4462	!
4463	!-- Next line is to avoid compiler warning about unused variable
4464	IF ( icmp == 0 ) CONTINUE
4465	!
4466	!-- rc_tot is not yet set:
4467	ready = .FALSE.
4468	!
4469	!-- Default compensation point in special CASEs = 0:
4470	ccomp_tot = 0.0_wp
4471
4472	SELECT CASE( TRIM( compnam ) )
4473	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
4474	!
4475	!-- No separate resistances for HNO3; just one total canopy resistance:
4476	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
4477	!
4478	!-- T < 5 C and snow:
4479	rc_tot = 50.0_wp
4480	ELSE
4481	!
4482	!-- all other circumstances:
4483	rc_tot = 10.0_wp
4484	ENDIF
4485	ready = .TRUE.
4486
4487	CASE( 'NO', 'CO' )
4488	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
4489	rc_tot = 2000.0_wp
4490	ready = .TRUE.
4491	ELSEIF ( nwet == 1 ) THEN !< wet
4492	rc_tot = 2000.0_wp
4493	ready = .TRUE.
4494	ENDIF
4495	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4496	!
4497	!-- snow surface:
4498	IF ( nwet == 9 ) THEN
4499	!
4500	!-- To be activated when snow is implemented
4501	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
4502	ready = .TRUE.
4503	ENDIF
4504	CASE default
4505	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4506	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
4507	END SELECT
4508
4509	END SUBROUTINE rc_special
4510
4511
4512	!------------------------------------------------------------------------------!
4513	! Description:
4514	! ------------
4515	!> Subroutine to compute external conductance
4516	!------------------------------------------------------------------------------!
4517	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
4518
4519	IMPLICIT NONE
4520	!
4521	!-- Input/output variables:
4522	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4523
4524	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4525	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
4526	!< iratns = 1: low NH3/SO2
4527	!< iratns = 2: high NH3/SO2
4528	!< iratns = 3: very low NH3/SO2
4529	LOGICAL, INTENT(IN) :: sai_present
4530
4531	REAL(wp), INTENT(IN) :: t !< temperature (C)
4532	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4533	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
4534
4535	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4536
4537	SELECT CASE( TRIM( compnam ) )
4538
4539	CASE( 'NO2' )
4540	CALL rw_constant( 2000.0_wp, sai_present, gw )
4541
4542	CASE( 'NO', 'CO' )
4543	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
4544
4545	CASE( 'O3' )
4546	CALL rw_constant( 2500.0_wp, sai_present, gw )
4547
4548	CASE( 'SO2' )
4549	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
4550
4551	CASE( 'NH3' )
4552	CALL rw_nh3_sutton( t, rh, sai_present, gw )
4553	!
4554	!-- conversion from leaf resistance to canopy resistance by multiplying with sai:
4555	gw = sai * gw
4556
4557	CASE default
4558	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4559	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
4560	END SELECT
4561
4562	END SUBROUTINE rc_gw
4563
4564
4565	!------------------------------------------------------------------------------!
4566	! Description:
4567	! ------------
4568	!> Subroutine to compute external leaf conductance for SO2
4569	!------------------------------------------------------------------------------!
4570	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
4571
4572	IMPLICIT NONE
4573	!
4574	!-- Input/output variables:
4575	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4576	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
4577	!< iratns = 1: low NH3/SO2
4578	!< iratns = 2: high NH3/SO2
4579	!< iratns = 3: very low NH3/SO2
4580	LOGICAL, INTENT(IN) :: sai_present
4581
4582	REAL(wp), INTENT(IN) :: t !< temperature (C)
4583	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4584
4585	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4586	!
4587	!-- Local variables:
4588	REAL(wp) :: rw !< external leaf resistance (s/m)
4589	!
4590	!-- Check if vegetation present:
4591	IF ( sai_present ) THEN
4592
4593	IF ( nwet == 0 ) THEN
4594	!
4595	!-- ------------------------
4596	!-- dry surface
4597	!-- ------------------------
4598	!-- T > -1 C
4599	IF ( t > -1.0_wp ) THEN
4600	IF ( rh < 81.3_wp ) THEN
4601	rw = 25000.0_wp * exp( -0.0693_wp * rh )
4602	ELSE
4603	rw = 0.58e12 * exp( -0.278_wp * rh ) + 10.0_wp
4604	ENDIF
4605	ELSE
4606	! -5 C < T <= -1 C
4607	IF ( t > -5.0_wp ) THEN
4608	rw = 200.0_wp
4609	ELSE
4610	! T <= -5 C
4611	rw = 500.0_wp
4612	ENDIF
4613	ENDIF
4614	ELSE
4615	!
4616	!-- ------------------------
4617	!-- wet surface
4618	!-- ------------------------
4619	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
4620	ENDIF
4621	!
4622	!-- very low NH3/SO2 ratio:
4623	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
4624	!
4625	!-- Conductance:
4626	gw = 1.0_wp / rw
4627	ELSE
4628	!
4629	!-- no vegetation:
4630	gw = 0.0_wp
4631	ENDIF
4632
4633	END SUBROUTINE rw_so2
4634
4635
4636	!------------------------------------------------------------------------------!
4637	! Description:
4638	! ------------
4639	!> Subroutine to compute external leaf conductance for NH3,
4640	!> following Sutton & Fowler, 1993
4641	!------------------------------------------------------------------------------!
4642	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
4643
4644	IMPLICIT NONE
4645	!
4646	!-- Input/output variables:
4647	LOGICAL, INTENT(IN) :: sai_present
4648
4649	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
4650	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4651
4652	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)