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chemistry_model_mod.f90 @ 4598

Last change on this file since 4598 was 4581, checked in by suehring, 10 months ago
mesoscale nesting: omit explicit pressure forcing via geostrophic wind components; chemistry: enable profile output of vertical fluxes; urban-surface: bugfix in initialization in case of cyclic_fill
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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 terms of the GNU General
6	! Public License as published by the Free Software Foundation, either version 3 of the License, or
7	! (at your option) any later version.
8	!
9	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the
10	! implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General
11	! Public License for more details.
12	!
13	! You should have received a copy of the GNU General Public License along with PALM. If not, see
14	! <http://www.gnu.org/licenses/>.
15	!
16	! Copyright 2017-2020 Leibniz Universitaet Hannover
17	! Copyright 2017-2020 Karlsruhe Institute of Technology
18	! Copyright 2017-2020 Freie Universitaet Berlin
19	!--------------------------------------------------------------------------------------------------!
20	!
21	! Current revisions:
22	! -----------------
23	!
24	!
25	! Former revisions:
26	! -----------------
27	! $Id: chemistry_model_mod.f90 4581 2020-06-29 08:49:58Z suehring $
28	! Enable output of resolved-scale vertical fluxes of chemical species.
29	!
30	! 4577 2020-06-25 09:53:58Z raasch
31	! further re-formatting to follow the PALM coding standard
32	!
33	! 4559 2020-06-11 08:51:48Z raasch
34	! file re-formatted to follow the PALM coding standard
35	!
36	! 4550 2020-05-29 15:22:13Z raasch
37	! bugfix for reading local restart data
38	!
39	! 4544 2020-05-21 14:43:05Z raasch
40	! conc_av changed from pointer to allocatable array, array spec_conc_av removed
41	!
42	! 4542 2020-05-19 15:45:12Z raasch
43	! redundant if statement removed
44	!
45	! 4535 2020-05-15 12:07:23Z raasch
46	! bugfix for restart data format query
47	!
48	! 4517 2020-05-03 14:29:30Z raasch
49	! added restart with MPI-IO
50	!
51	! 4511 2020-04-30 12:20:40Z raasch
52	! decycling replaced by explicit setting of lateral boundary conditions
53	!
54	! 4487 2020-04-03 09:38:20Z raasch
55	! bugfix for subroutine calls that contain the decycle_chem switches as arguments
56	!
57	! 4481 2020-03-31 18:55:54Z maronga
58	! use statement for exchange horiz added,
59	! bugfix for call of exchange horiz 2d
60	!
61	! 4442 2020-03-04 19:21:13Z suehring
62	! Change order of dimension in surface array %frac to allow for better
63	! vectorization.
64	!
65	! 4441 2020-03-04 19:20:35Z suehring
66	! in subroutine chem_init (ECC)
67	! - allows different init paths emission data for legacy mode emission and on-demand mode in
68	! subroutine chem_init_internal (ECC)
69	! - reads netcdf file only when legacy mode is activated (i.e., emiss_read_legacy_mode = .TRUE.)
70	! otherwise file is read once at the beginning to obtain header information, and emission data
71	! are extracted on an on-demand basis
72	!
73	! 4372 2020-01-14 10:20:35Z banzhafs
74	! chem_parin : added handler for new namelist item emiss_legacy_read_mode (ECC) added messages
75	! CM0465 - legacy read mode selection
76	! CM0466 - legacy read mode force selection
77	! CM0467 - new read mode selection
78	!
79	! 4370 2020-01-10 14:00:44Z raasch
80	! vector directives added to force vectorization on Intel19 compiler
81	!
82	! 4346 2019-12-18 11:55:56Z motisi
83	! Introduction of wall_flags_total_0, which currently sets bits based on static topography
84	! information used in wall_flags_static_0
85	!
86	! 4329 2019-12-10 15:46:36Z motisi
87	! Renamed wall_flags_0 to wall_flags_static_0
88	!
89	! 4306 2019-11-25 12:04:48Z banzhafs
90	! Corretion for r4304 commit
91	!
92	! 4304 2019-11-25 10:43:03Z banzhafs
93	! Precision clean-up in drydepo_aero_zhang_vd subroutine
94	!
95	! 4292 2019-11-11 13:04:50Z banzhafs
96	! Bugfix for r4290
97	!
98	! 4290 2019-11-11 12:06:14Z banzhafs
99	! Bugfix in sedimentation resistance calculation in drydepo_aero_zhang_vd subroutine
100	!
101	! 4273 2019-10-24 13:40:54Z monakurppa
102	! Add logical switches nesting_chem and nesting_offline_chem (both .TRUE. by default)
103	!
104	! 4272 2019-10-23 15:18:57Z schwenkel
105	! Further modularization of boundary conditions: moved boundary conditions to respective modules
106	!
107	! 4268 2019-10-17 11:29:38Z schwenkel
108	! Moving module specific boundary conditions from time_integration to module
109	!
110	! 4230 2019-09-11 13:58:14Z suehring
111	! Bugfix, initialize mean profiles also in restart runs. Also initialize array used for Runge-Kutta
112	! tendecies in restart runs.
113	!
114	! 4227 2019-09-10 18:04:34Z gronemeier
115	! implement new palm_date_time_mod
116	!
117	! 4182 2019-08-22 15:20:23Z scharf
118	! Corrected "Former revisions" section
119	!
120	! 4167 2019-08-16 11:01:48Z suehring
121	! Changed behaviour of masked output over surface to follow terrain and ignore buildings
122	! (J.Resler, T.Gronemeier)
123	!
124	! 4166 2019-08-16 07:54:21Z resler
125	! Bugfix in decycling
126	!
127	! 4115 2019-07-24 12:50:49Z suehring
128	! Fix faulty IF statement in decycling initialization
129	!
130	! 4110 2019-07-22 17:05:21Z suehring
131	! - Decycling boundary conditions are only set at the ghost points not on the prognostic grid points
132	! - Allocation and initialization of special advection flags cs_advc_flags_s used for chemistry.
133	! These are exclusively used for chemical species in order to distinguish from the usually-used
134	! flags which might be different when decycling is applied in combination with cyclic boundary
135	! conditions.
136	! Moreover, cs_advc_flags_s considers extended zones around buildings where first-order upwind
137	! scheme is applied for the horizontal advection terms, in order to overcome high concentration
138	! peaks due to stationary numerical oscillations caused by horizontal advection discretization.
139	!
140	! 4109 2019-07-22 17:00:34Z suehring
141	! Slightly revise setting of boundary conditions at horizontal walls, use data-structure offset
142	! index instead of pre-calculate it for each facing
143	!
144	! 4080 2019-07-09 18:17:37Z suehring
145	! Restore accidantly removed limitation to positive values
146	!
147	! 4079 2019-07-09 18:04:41Z suehring
148	! Application of monotonic flux limiter for the vertical scalar advection up to the topography top
149	! (only for the cache-optimized version at the moment).
150	!
151	! 4069 2019-07-01 14:05:51Z Giersch
152	! Masked output running index mid has been introduced as a local variable to avoid runtime error
153	! (Loop variable has been modified) in time_integration
154	!
155	! 4029 2019-06-14 14:04:35Z raasch
156	! nest_chemistry option removed
157	!
158	! 4004 2019-05-24 11:32:38Z suehring
159	! in subroutine chem_parin check emiss_lod / mod_emis only when emissions_anthropogenic is activated
160	! in namelist (E.C. Chan)
161	!
162	! 3968 2019-05-13 11:04:01Z suehring
163	! - added "emiss_lod" which serves the same function as "mode_emis" both will be synchronized with
164	! emiss_lod having pirority over mode_emis (see informational messages)
165	! - modified existing error message and introduced new informational messages
166	! - CM0436 - now also applies to invalid LOD settings
167	! - CM0463 - emiss_lod take precedence in case of conflict with mod_emis
168	! - CM0464 - emiss_lod valued assigned based on mode_emis if undefined
169	!
170	! 3930 2019-04-24 14:57:18Z forkel
171	! Changed chem_non_transport_physics to chem_non_advective_processes
172	!
173	! 3929 2019-04-24 12:52:08Z banzhafs
174	! Correct/complete module_interface introduction for chemistry model
175	! Add subroutine chem_exchange_horiz_bounds
176	! Bug fix deposition
177	!
178	! 3784 2019-03-05 14:16:20Z banzhafs
179	! 2D output of emission fluxes
180	!
181	! 3784 2019-03-05 14:16:20Z banzhafs
182	! Bugfix, uncomment erroneous commented variable used for dry deposition.
183	! Bugfix in 3D emission output.
184	!
185	! 3784 2019-03-05 14:16:20Z banzhafs
186	! Changes related to global restructuring of location messages and introduction
187	! of additional debug messages
188	!
189	! 3784 2019-03-05 14:16:20Z banzhafs
190	! some formatting of the deposition code
191	!
192	! 3784 2019-03-05 14:16:20Z banzhafs
193	! some formatting
194	!
195	! 3784 2019-03-05 14:16:20Z banzhafs
196	! added cs_mech to USE chem_gasphase_mod
197	!
198	! 3784 2019-03-05 14:16:20Z banzhafs
199	! renamed get_mechanismname to get_mechanism_name
200	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
201	!
202	! 3784 2019-03-05 14:16:20Z banzhafs
203	! Unused variables removed/taken care of
204	!
205	! 3784 2019-03-05 14:16:20Z forkel
206	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
207	!
208	! 3783 2019-03-05 13:23:50Z forkel
209	! Removed forgotte write statements an some unused variables (did not touch the parts related to
210	! deposition)
211	!
212	! 3780 2019-03-05 11:19:45Z forkel
213	! Removed READ from unit 10, added CALL get_mechanismname
214	!
215	! 3767 2019-02-27 08:18:02Z raasch
216	! unused variable for file index removed from rrd-subroutines parameter list
217	!
218	! 3738 2019-02-12 17:00:45Z suehring
219	! Clean-up debug prints
220	!
221	! 3737 2019-02-12 16:57:06Z suehring
222	! Enable mesoscale offline nesting for chemistry variables as well as initialization of chemistry
223	! via dynamic input file.
224	!
225	! 3719 2019-02-06 13:10:18Z kanani
226	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call to prognostic_equations
227	! for better overview
228	!
229	! 3700 2019-01-26 17:03:42Z knoop
230	! Some interface calls moved to module_interface + cleanup
231	!
232	! 3664 2019-01-09 14:00:37Z forkel
233	! Replaced misplaced location message by @todo
234	!
235	! 3654 2019-01-07 16:31:57Z suehring
236	! Disable misplaced location message
237	!
238	! 3652 2019-01-07 15:29:59Z forkel
239	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
240	!
241	! 2718 2018-01-02 08:49:38Z maronga
242	! Initial revision
243	!
244	!
245	!
246	!
247	! Authors:
248	! --------
249	! @author Renate Forkel
250	! @author Farah Kanani-Suehring
251	! @author Klaus Ketelsen
252	! @author Basit Khan
253	! @author Sabine Banzhaf
254	!
255	!
256	!--------------------------------------------------------------------------------------------------!
257	! Description:
258	! ------------
259	!> Chemistry model for PALM-4U
260	!> @todo Extend chem_species type by nspec and nvar as addititional elements (RF)
261	!> @todo Check possibility to reduce dimension of chem_species%conc from nspec to nvar (RF)
262	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not allowed to use the
263	!> chemistry model in a precursor run and additionally not using it in a main run
264	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
265	!> @todo Separate boundary conditions for each chem spcs to be implemented
266	!> @todo Currently only total concentration are calculated. Resolved, parameterized and chemistry
267	!> fluxes although partially and some completely coded but are not operational/activated in
268	!> this version. bK.
269	!> @todo slight differences in passive scalar and chem spcs when chem reactions turned off. Need to
270	!> be fixed. bK
271	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
272	!> @todo chemistry error messages
273	!
274	!--------------------------------------------------------------------------------------------------!
275
276	MODULE chemistry_model_mod
277
278	USE advec_s_pw_mod, &
279	ONLY: advec_s_pw
280
281	USE advec_s_up_mod, &
282	ONLY: advec_s_up
283
284	USE advec_ws, &
285	ONLY: advec_s_ws, ws_init_flags_scalar
286
287	USE diffusion_s_mod, &
288	ONLY: diffusion_s
289
290	USE kinds, &
291	ONLY: iwp, wp
292
293	USE indices, &
294	ONLY: advc_flags_s, &
295	nbgp, nx, nxl, nxlg, nxr, nxrg, ny, nyn, nyng, nys, nysg, nz, nzb, nzt, &
296	wall_flags_total_0
297
298	USE pegrid, &
299	ONLY: myid, threads_per_task
300
301	USE bulk_cloud_model_mod, &
302	ONLY: bulk_cloud_model
303
304	USE control_parameters, &
305	ONLY: air_chemistry, &
306	bc_dirichlet_l, &
307	bc_dirichlet_n, &
308	bc_dirichlet_r, &
309	bc_dirichlet_s, &
310	bc_radiation_l, &
311	bc_lr_cyc, &
312	bc_ns_cyc, &
313	bc_radiation_n, &
314	bc_radiation_r, &
315	bc_radiation_s, &
316	debug_output, &
317	dt_3d, &
318	humidity, &
319	initializing_actions, &
320	intermediate_timestep_count, &
321	intermediate_timestep_count_max, &
322	max_pr_user, &
323	message_string, &
324	monotonic_limiter_z, &
325	omega, &
326	restart_data_format_output, &
327	scalar_advec, &
328	timestep_scheme, &
329	tsc, &
330	use_prescribed_profile_data, &
331	ws_scheme_sca
332
333	USE arrays_3d, &
334	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
335
336	USE chem_gasphase_mod, &
337	ONLY: atol, chem_gasphase_integrate, cs_mech, get_mechanism_name, nkppctrl, &
338	nmaxfixsteps, nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
339
340	USE chem_modules
341
342	USE chem_photolysis_mod, &
343	ONLY: photolysis_control
344
345	USE cpulog, &
346	ONLY: cpu_log, log_point_s
347
348	USE restart_data_mpi_io_mod, &
349	ONLY: rrd_mpi_io, rd_mpi_io_check_array, wrd_mpi_io
350
351	USE statistics
352
353	USE surface_mod, &
354	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
355
356	IMPLICIT NONE
357
358	PRIVATE
359	SAVE
360
361	INTEGER, DIMENSION(nkppctrl) :: icntrl !< 20 integer parameters for fine tuning KPP code
362
363	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
364
365	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< 20 real parameters for fine tuning of KPP code
366	!< (e.g starting internal timestep of solver)
367
368	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1 !< pointer for swapping of timelevels for conc
369	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2 !< pointer for swapping of timelevels for conc
370	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3 !< pointer for swapping of timelevels for conc
371	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1 !< pointer for phtolysis frequncies
372	!< (only 1 timelevel required) (e.g. solver type)
373
374	!
375	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
376	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
377	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
378	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
379	!
380	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
381	INTEGER(iwp) :: ilu_grass = 1
382	INTEGER(iwp) :: ilu_arable = 2
383	INTEGER(iwp) :: ilu_permanent_crops = 3
384	INTEGER(iwp) :: ilu_coniferous_forest = 4
385	INTEGER(iwp) :: ilu_deciduous_forest = 5
386	INTEGER(iwp) :: ilu_water_sea = 6
387	INTEGER(iwp) :: ilu_urban = 7
388	INTEGER(iwp) :: ilu_other = 8
389	INTEGER(iwp) :: ilu_desert = 9
390	INTEGER(iwp) :: ilu_ice = 10
391	INTEGER(iwp) :: ilu_savanna = 11
392	INTEGER(iwp) :: ilu_tropical_forest = 12
393	INTEGER(iwp) :: ilu_water_inland = 13
394	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
395	INTEGER(iwp) :: ilu_semi_natural_veg = 15
396
397	!
398	!-- NH3/SO2 ratio regimes:
399	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
400	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
401	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
402	!
403	!-- Default:
404	INTEGER, PARAMETER :: iratns_default = iratns_low
405	!
406	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
407	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha = (/ 0.009, 0.009, 0.009, 0.006, 0.006, &
408	-999.0, -999., 0.009, -999.0, -999.0, 0.009, 0.006, -999.0, 0.009, 0.008 /)*4.57
409	!
410	!-- Set temperatures per land use for f_temp
411	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999.0, &
412	-999.0, 12.0, -999.0, -999.0, 12.0, 0.0, -999.0, 12.0, 8.0/)
413	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999.0, &
414	-999.0, 26.0, -999.0, -999.0, 26.0, 20.0, -999.0, 26.0, 24.0 /)
415	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999.0, &
416	-999.0, 40.0, -999.0, -999.0, 40.0, 35.0, -999.0, 40.0, 39.0 /)
417	!
418	!-- Set f_min:
419	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: f_min = (/ 0.01, 0.01, 0.01, 0.1, 0.1, -999.0, &
420	-999.0, 0.01, -999.0, -999.0, 0.01, 0.1, -999.0, 0.01, 0.04/)
421
422	!
423	!-- Set maximal conductance (m/s)
424	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
425	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270.0, 300.0, 300.0, 140.0, 150.0, &
426	-999.0, -999.0, 270.0, -999.0, -999.0, 270.0, 150.0, -999.0, 300.0, 422.0 /) / 41000.0
427	!
428	!-- Set max, min for vapour pressure deficit vpd
429	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_max = (/ 1.3, 0.9, 0.9, 0.5, 1.0, -999.0, &
430	-999.0, 1.3, -999.0, -999.0, 1.3, 1.0, -999.0, 0.9, 2.8/)
431	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_min = (/ 3.0, 2.8, 2.8, 3.0, 3.25, -999.0, &
432	-999.0, 3.0, -999.0, -999.0, 3.0, 3.25, -999.0, 2.8, 4.5/)
433
434	PUBLIC nreact
435	PUBLIC nspec !< number of gas phase chemical species including constant compound (e.g. N2)
436	PUBLIC nvar !< number of variable gas phase chemical species (nvar <= nspec)
437	PUBLIC spc_names !< names of gas phase chemical species (come from KPP) (come from KPP)
438	PUBLIC spec_conc_2
439	!
440	!-- Interface section
441	INTERFACE chem_actions
442	MODULE PROCEDURE chem_actions
443	MODULE PROCEDURE chem_actions_ij
444	END INTERFACE chem_actions
445
446	INTERFACE chem_3d_data_averaging
447	MODULE PROCEDURE chem_3d_data_averaging
448	END INTERFACE chem_3d_data_averaging
449
450	INTERFACE chem_boundary_conditions
451	MODULE PROCEDURE chem_boundary_conditions
452	END INTERFACE chem_boundary_conditions
453
454	INTERFACE chem_check_data_output
455	MODULE PROCEDURE chem_check_data_output
456	END INTERFACE chem_check_data_output
457
458	INTERFACE chem_data_output_2d
459	MODULE PROCEDURE chem_data_output_2d
460	END INTERFACE chem_data_output_2d
461
462	INTERFACE chem_data_output_3d
463	MODULE PROCEDURE chem_data_output_3d
464	END INTERFACE chem_data_output_3d
465
466	INTERFACE chem_data_output_mask
467	MODULE PROCEDURE chem_data_output_mask
468	END INTERFACE chem_data_output_mask
469
470	INTERFACE chem_check_data_output_pr
471	MODULE PROCEDURE chem_check_data_output_pr
472	END INTERFACE chem_check_data_output_pr
473
474	INTERFACE chem_check_parameters
475	MODULE PROCEDURE chem_check_parameters
476	END INTERFACE chem_check_parameters
477
478	INTERFACE chem_define_netcdf_grid
479	MODULE PROCEDURE chem_define_netcdf_grid
480	END INTERFACE chem_define_netcdf_grid
481
482	INTERFACE chem_header
483	MODULE PROCEDURE chem_header
484	END INTERFACE chem_header
485
486	INTERFACE chem_init_arrays
487	MODULE PROCEDURE chem_init_arrays
488	END INTERFACE chem_init_arrays
489
490	INTERFACE chem_init
491	MODULE PROCEDURE chem_init
492	END INTERFACE chem_init
493
494	INTERFACE chem_init_profiles
495	MODULE PROCEDURE chem_init_profiles
496	END INTERFACE chem_init_profiles
497
498	INTERFACE chem_integrate
499	MODULE PROCEDURE chem_integrate_ij
500	END INTERFACE chem_integrate
501
502	INTERFACE chem_parin
503	MODULE PROCEDURE chem_parin
504	END INTERFACE chem_parin
505
506	INTERFACE chem_non_advective_processes
507	MODULE PROCEDURE chem_non_advective_processes
508	MODULE PROCEDURE chem_non_advective_processes_ij
509	END INTERFACE chem_non_advective_processes
510
511	INTERFACE chem_exchange_horiz_bounds
512	MODULE PROCEDURE chem_exchange_horiz_bounds
513	END INTERFACE chem_exchange_horiz_bounds
514
515	INTERFACE chem_prognostic_equations
516	MODULE PROCEDURE chem_prognostic_equations
517	MODULE PROCEDURE chem_prognostic_equations_ij
518	END INTERFACE chem_prognostic_equations
519
520	INTERFACE chem_rrd_local
521	MODULE PROCEDURE chem_rrd_local_ftn
522	MODULE PROCEDURE chem_rrd_local_mpi
523	END INTERFACE chem_rrd_local
524
525	INTERFACE chem_statistics
526	MODULE PROCEDURE chem_statistics
527	END INTERFACE chem_statistics
528
529	INTERFACE chem_swap_timelevel
530	MODULE PROCEDURE chem_swap_timelevel
531	END INTERFACE chem_swap_timelevel
532
533	INTERFACE chem_wrd_local
534	MODULE PROCEDURE chem_wrd_local
535	END INTERFACE chem_wrd_local
536
537	INTERFACE chem_depo
538	MODULE PROCEDURE chem_depo
539	END INTERFACE chem_depo
540
541	INTERFACE drydepos_gas_depac
542	MODULE PROCEDURE drydepos_gas_depac
543	END INTERFACE drydepos_gas_depac
544
545	INTERFACE rc_special
546	MODULE PROCEDURE rc_special
547	END INTERFACE rc_special
548
549	INTERFACE rc_gw
550	MODULE PROCEDURE rc_gw
551	END INTERFACE rc_gw
552
553	INTERFACE rw_so2
554	MODULE PROCEDURE rw_so2
555	END INTERFACE rw_so2
556
557	INTERFACE rw_nh3_sutton
558	MODULE PROCEDURE rw_nh3_sutton
559	END INTERFACE rw_nh3_sutton
560
561	INTERFACE rw_constant
562	MODULE PROCEDURE rw_constant
563	END INTERFACE rw_constant
564
565	INTERFACE rc_gstom
566	MODULE PROCEDURE rc_gstom
567	END INTERFACE rc_gstom
568
569	INTERFACE rc_gstom_emb
570	MODULE PROCEDURE rc_gstom_emb
571	END INTERFACE rc_gstom_emb
572
573	INTERFACE par_dir_diff
574	MODULE PROCEDURE par_dir_diff
575	END INTERFACE par_dir_diff
576
577	INTERFACE rc_get_vpd
578	MODULE PROCEDURE rc_get_vpd
579	END INTERFACE rc_get_vpd
580
581	INTERFACE rc_gsoil_eff
582	MODULE PROCEDURE rc_gsoil_eff
583	END INTERFACE rc_gsoil_eff
584
585	INTERFACE rc_rinc
586	MODULE PROCEDURE rc_rinc
587	END INTERFACE rc_rinc
588
589	INTERFACE rc_rctot
590	MODULE PROCEDURE rc_rctot
591	END INTERFACE rc_rctot
592
593	INTERFACE drydepo_aero_zhang_vd
594	MODULE PROCEDURE drydepo_aero_zhang_vd
595	END INTERFACE drydepo_aero_zhang_vd
596
597	INTERFACE get_rb_cell
598	MODULE PROCEDURE get_rb_cell
599	END INTERFACE get_rb_cell
600
601
602
603	PUBLIC chem_3d_data_averaging, chem_boundary_conditions, chem_check_data_output, &
604	chem_check_data_output_pr, chem_check_parameters, chem_data_output_2d, &
605	chem_data_output_3d, chem_data_output_mask, chem_define_netcdf_grid, chem_header, &
606	chem_init, chem_init_arrays, chem_init_profiles, chem_integrate, chem_parin, &
607	chem_actions, chem_prognostic_equations, chem_rrd_local, chem_statistics, &
608	chem_swap_timelevel, chem_wrd_local, chem_depo, chem_non_advective_processes, &
609	chem_exchange_horiz_bounds
610
611	CONTAINS
612
613
614	!--------------------------------------------------------------------------------------------------!
615	! Description:
616	! ------------
617	!> Subroutine for averaging 3D data of chemical species. Due to the fact that the averaged chem
618	!> arrays are allocated in chem_init, no if-query concerning the allocation is required (in any
619	!> mode). Attention: If you just specify an averaged output quantity in the _p3dr file during
620	!> restarts the first output includes the time between the beginning of the restart run and the
621	!> first output time (not necessarily the whole averaging_interval you have specified in your
622	!> _p3d/_p3dr file ).
623	!--------------------------------------------------------------------------------------------------!
624	SUBROUTINE chem_3d_data_averaging( mode, variable )
625
626	USE control_parameters
627
628	USE exchange_horiz_mod, &
629	ONLY: exchange_horiz_2d
630
631
632	CHARACTER (LEN=*) :: mode !<
633	CHARACTER (LEN=*) :: variable !<
634
635	LOGICAL :: match_def !< flag indicating default-type surface
636	LOGICAL :: match_lsm !< flag indicating natural-type surface
637	LOGICAL :: match_usm !< flag indicating urban-type surface
638
639	INTEGER(iwp) :: i !< grid index x direction
640	INTEGER(iwp) :: j !< grid index y direction
641	INTEGER(iwp) :: k !< grid index z direction
642	INTEGER(iwp) :: lsp !< running index for chem spcs
643	INTEGER(iwp) :: m !< running index surface type
644
645	IF ( ( variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
646
647	IF ( mode == 'allocate' ) THEN
648
649	DO lsp = 1, nspec
650	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
651	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
652	IF ( .NOT. ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
653	ALLOCATE( chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
654	chem_species(lsp)%conc_av = 0.0_wp
655	ENDIF
656	ENDIF
657	ENDDO
658
659	ELSEIF ( mode == 'sum' ) THEN
660
661	DO lsp = 1, nspec
662	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
663	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
664	DO i = nxlg, nxrg
665	DO j = nysg, nyng
666	DO k = nzb, nzt+1
667	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) + &
668	chem_species(lsp)%conc(k,j,i)
669	ENDDO
670	ENDDO
671	ENDDO
672	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
673	DO i = nxl, nxr
674	DO j = nys, nyn
675	match_def = surf_def_h(0)%start_index(j,i) <= surf_def_h(0)%end_index(j,i)
676	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
677	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
678
679	IF ( match_def ) THEN
680	m = surf_def_h(0)%end_index(j,i)
681	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) + &
682	surf_def_h(0)%cssws(lsp,m)
683	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
684	m = surf_lsm_h%end_index(j,i)
685	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) + &
686	surf_lsm_h%cssws(lsp,m)
687	ELSEIF ( match_usm ) THEN
688	m = surf_usm_h%end_index(j,i)
689	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) + &
690	surf_usm_h%cssws(lsp,m)
691	ENDIF
692	ENDDO
693	ENDDO
694	ENDIF
695	ENDDO
696
697	ELSEIF ( mode == 'average' ) THEN
698
699	DO lsp = 1, nspec
700	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
701	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
702	DO i = nxlg, nxrg
703	DO j = nysg, nyng
704	DO k = nzb, nzt+1
705	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) / &
706	REAL( average_count_3d, KIND = wp )
707	ENDDO
708	ENDDO
709	ENDDO
710
711	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
712	DO i = nxlg, nxrg
713	DO j = nysg, nyng
714	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) / &
715	REAL( average_count_3d, KIND = wp )
716	ENDDO
717	ENDDO
718	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av )
719	ENDIF
720	ENDDO
721	ENDIF
722
723	ENDIF
724
725	END SUBROUTINE chem_3d_data_averaging
726
727
728	!--------------------------------------------------------------------------------------------------!
729	! Description:
730	! ------------
731	!> Subroutine to initialize and set all boundary conditions for chemical species
732	!--------------------------------------------------------------------------------------------------!
733	SUBROUTINE chem_boundary_conditions( horizontal_conditions_only )
734
735	USE arrays_3d, &
736	ONLY: dzu
737
738	USE surface_mod, &
739	ONLY: bc_h
740
741	INTEGER(iwp) :: i !< grid index x direction.
742	INTEGER(iwp) :: j !< grid index y direction.
743	INTEGER(iwp) :: k !< grid index z direction.
744	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
745	INTEGER(iwp) :: lsp !< running index for chem spcs.
746	INTEGER(iwp) :: m !< running index surface elements.
747
748	LOGICAL, OPTIONAL :: horizontal_conditions_only !< switch to set horizontal bc only
749
750
751	IF ( .NOT. PRESENT( horizontal_conditions_only ) ) THEN
752	!
753	!-- Boundary condtions for chemical species at horizontal walls
754	DO lsp = 1, nspec
755
756	IF ( ibc_cs_b == 0 ) THEN
757	DO l = 0, 1
758	!$OMP PARALLEL DO PRIVATE( i, j, k )
759	DO m = 1, bc_h(l)%ns
760	i = bc_h(l)%i(m)
761	j = bc_h(l)%j(m)
762	k = bc_h(l)%k(m)
763	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
764	chem_species(lsp)%conc(k+bc_h(l)%koff,j,i)
765	ENDDO
766	ENDDO
767
768	ELSEIF ( ibc_cs_b == 1 ) THEN
769	!
770	!-- In boundary_conds there is som extra loop over m here for passive tracer
771	!> TODO: clarify the meaning of the above comment. Explain in more detail or remove it. (Siggi)
772	DO l = 0, 1
773	!$OMP PARALLEL DO PRIVATE( i, j, k )
774	DO m = 1, bc_h(l)%ns
775	i = bc_h(l)%i(m)
776	j = bc_h(l)%j(m)
777	k = bc_h(l)%k(m)
778	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = chem_species(lsp)%conc_p(k,j,i)
779	ENDDO
780	ENDDO
781	ENDIF
782
783	ENDDO ! end lsp loop
784
785	!
786	!-- Top boundary conditions for chemical species - Should this not be done for all species?
787	!> TODO: This question also needs to be clarified. I guess it can be removed because the loop
788	!> already runs over all species? (Siggi)
789	DO lsp = 1, nspec
790	IF ( ibc_cs_t == 0 ) THEN
791	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
792	ELSEIF ( ibc_cs_t == 1 ) THEN
793	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
794	ELSEIF ( ibc_cs_t == 2 ) THEN
795	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + &
796	bc_cs_t_val(lsp) * dzu(nzt+1)
797	ENDIF
798	ENDDO
799
800	!
801	!-- Lateral boundary conditions.
802	!-- Dirichlet conditions have been already set when chem_species concentration is initialized.
803	!-- The initially set value is not touched during time integration, hence, this boundary value
804	!-- remains at a constant value.
805	!-- Neumann conditions:
806	IF ( bc_radiation_cs_s ) THEN
807	DO lsp = 1, nspec
808	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
809	ENDDO
810	ENDIF
811	IF ( bc_radiation_cs_n ) THEN
812	DO lsp = 1, nspec
813	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
814	ENDDO
815	ENDIF
816	IF ( bc_radiation_cs_l ) THEN
817	DO lsp = 1, nspec
818	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
819	ENDDO
820	ENDIF
821	IF ( bc_radiation_cs_r ) THEN
822	DO lsp = 1, nspec
823	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
824	ENDDO
825	ENDIF
826
827	!-- For testing: set Dirichlet conditions for all boundaries
828	! IF ( bc_dirichlet_cs_s ) THEN
829	! DO lsp = 1, nspec
830	! DO i = nxlg, nxrg
831	! DO j = nysg, nys-1
832	! DO k = nzb, nzt
833	! IF ( k /= nzb ) THEN
834	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
835	! ELSE
836	! flag = 1.0
837	! ENDIF
838	! chem_species(lsp)%conc_p(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
839	! ENDDO
840	! ENDDO
841	! ENDDO
842	! ENDDO
843	! ENDIF
844	! IF ( bc_dirichlet_cs_n ) THEN
845	! DO lsp = 1, nspec
846	! DO i = nxlg, nxrg
847	! DO j = nyn+1, nyng
848	! DO k = nzb, nzt
849	! IF ( k /= nzb ) THEN
850	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
851	! ELSE
852	! flag = 1.0
853	! ENDIF
854	! chem_species(lsp)%conc_p(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
855	! ENDDO
856	! ENDDO
857	! ENDDO
858	! ENDDO
859	! ENDIF
860	! IF ( bc_dirichlet_cs_l ) THEN
861	! DO lsp = 1, nspec
862	! DO i = nxlg, nxl-1
863	! DO j = nysg, nyng
864	! DO k = nzb, nzt
865	! IF ( k /= nzb ) THEN
866	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
867	! ELSE
868	! flag = 1.0
869	! ENDIF
870	! chem_species(lsp)%conc_p(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
871	! ENDDO
872	! ENDDO
873	! ENDDO
874	! ENDDO
875	! ENDIF
876	! IF ( bc_dirichlet_cs_r ) THEN
877	! DO lsp = 1, nspec
878	! DO i = nxr+1, nxrg
879	! DO j = nysg, nyng
880	! DO k = nzb, nzt
881	! IF ( k /= nzb ) THEN
882	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
883	! ELSE
884	! flag = 1.0
885	! ENDIF
886	! chem_species(lsp)%conc_p(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
887	! ENDDO
888	! ENDDO
889	! ENDDO
890	! ENDDO
891	! ENDIF
892
893	ELSE
894	!
895	!-- Lateral Neumann booundary conditions for timelevel t.
896	!-- This branch is executed when routine is called after the non-advective processes / before the
897	!-- prognostic equations.
898	IF ( bc_radiation_cs_s ) THEN
899	DO lsp = 1, nspec
900	chem_species(lsp)%conc(:,nys-1,:) = chem_species(lsp)%conc(:,nys,:)
901	ENDDO
902	ENDIF
903	IF ( bc_radiation_cs_n ) THEN
904	DO lsp = 1, nspec
905	chem_species(lsp)%conc(:,nyn+1,:) = chem_species(lsp)%conc(:,nyn,:)
906	ENDDO
907	ENDIF
908	IF ( bc_radiation_cs_l ) THEN
909	DO lsp = 1, nspec
910	chem_species(lsp)%conc(:,:,nxl-1) = chem_species(lsp)%conc(:,:,nxl)
911	ENDDO
912	ENDIF
913	IF ( bc_radiation_cs_r ) THEN
914	DO lsp = 1, nspec
915	chem_species(lsp)%conc(:,:,nxr+1) = chem_species(lsp)%conc(:,:,nxr)
916	ENDDO
917	ENDIF
918
919	!-- For testing: set Dirichlet conditions for all boundaries
920	! IF ( bc_dirichlet_cs_s ) THEN
921	! DO lsp = 1, nspec
922	! DO i = nxlg, nxrg
923	! DO j = nysg, nys-1
924	! DO k = nzb, nzt
925	! IF ( k /= nzb ) THEN
926	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
927	! ELSE
928	! flag = 1.0
929	! ENDIF
930	! chem_species(lsp)%conc(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
931	! ENDDO
932	! ENDDO
933	! ENDDO
934	! ENDDO
935	! ENDIF
936	! IF ( bc_dirichlet_cs_n ) THEN
937	! DO lsp = 1, nspec
938	! DO i = nxlg, nxrg
939	! DO j = nyn+1, nyng
940	! DO k = nzb, nzt
941	! IF ( k /= nzb ) THEN
942	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
943	! ELSE
944	! flag = 1.0
945	! ENDIF
946	! chem_species(lsp)%conc(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
947	! ENDDO
948	! ENDDO
949	! ENDDO
950	! ENDDO
951	! ENDIF
952	! IF ( bc_dirichlet_cs_l ) THEN
953	! DO lsp = 1, nspec
954	! DO i = nxlg, nxl-1
955	! DO j = nysg, nyng
956	! DO k = nzb, nzt
957	! IF ( k /= nzb ) THEN
958	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
959	! ELSE
960	! flag = 1.0
961	! ENDIF
962	! chem_species(lsp)%conc(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
963	! ENDDO
964	! ENDDO
965	! ENDDO
966	! ENDDO
967	! ENDIF
968	! IF ( bc_dirichlet_cs_r ) THEN
969	! DO lsp = 1, nspec
970	! DO i = nxr+1, nxrg
971	! DO j = nysg, nyng
972	! DO k = nzb, nzt
973	! IF ( k /= nzb ) THEN
974	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
975	! ELSE
976	! flag = 1.0
977	! ENDIF
978	! chem_species(lsp)%conc(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
979	! ENDDO
980	! ENDDO
981	! ENDDO
982	! ENDDO
983	! ENDIF
984
985	ENDIF
986
987	END SUBROUTINE chem_boundary_conditions
988
989
990	!--------------------------------------------------------------------------------------------------!
991	! Description:
992	! ------------
993	!> Subroutine for checking data output for chemical species
994	!--------------------------------------------------------------------------------------------------!
995	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
996
997
998	CHARACTER (LEN=*) :: unit !<
999	CHARACTER (LEN=*) :: var !<
1000
1001	INTEGER(iwp) :: i
1002	INTEGER(iwp) :: ilen
1003	INTEGER(iwp) :: lsp
1004	INTEGER(iwp) :: k
1005
1006	CHARACTER(LEN=16) :: spec_name
1007
1008	!
1009	!-- Next statement is to avoid compiler warnings about unused variables
1010	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1011
1012	unit = 'illegal'
1013
1014	spec_name = TRIM( var(4:) ) !< var 1:3 is 'kc_' or 'em_'.
1015
1016	IF ( TRIM( var(1:3) ) == 'em_' ) THEN
1017	DO lsp=1,nspec
1018	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1019	unit = 'mol m-2 s-1'
1020	ENDIF
1021	!
1022	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code as passive species
1023	!-- (e.g. 'passive' in GASPHASE_PREPROC/mechanisms): set unit to micrograms per m**3 for PM10
1024	!-- and PM25 (PM2.5)
1025	IF (spec_name(1:2) == 'PM') THEN
1026	unit = 'kg m-2 s-1'
1027	ENDIF
1028	ENDDO
1029
1030	ELSE
1031
1032	DO lsp=1,nspec
1033	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1034	unit = 'ppm'
1035	ENDIF
1036	!
1037	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code as passive species
1038	!-- (e.g. 'passive' in GASPHASE_PREPROC/mechanisms): set unit to kilograms per m**3 for PM10
1039	!-- and PM25 (PM2.5)
1040	IF (spec_name(1:2) == 'PM') THEN
1041	unit = 'kg m-3'
1042	ENDIF
1043	ENDDO
1044
1045	DO lsp=1,nphot
1046	IF ( TRIM( spec_name ) == TRIM( phot_frequen(lsp)%name ) ) THEN
1047	unit = 'sec-1'
1048	ENDIF
1049	ENDDO
1050	ENDIF
1051
1052
1053	RETURN
1054	END SUBROUTINE chem_check_data_output
1055
1056
1057	!--------------------------------------------------------------------------------------------------!
1058	! Description:
1059	! ------------
1060	!> Subroutine for checking data output of profiles for chemistry model
1061	!--------------------------------------------------------------------------------------------------!
1062	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1063
1064	USE arrays_3d
1065
1066	USE control_parameters, &
1067	ONLY: data_output_pr, message_string
1068
1069	USE profil_parameter
1070
1071	USE statistics
1072
1073
1074	CHARACTER (LEN=*) :: unit !< unit
1075	CHARACTER (LEN=*) :: variable !< variable name
1076	CHARACTER (LEN=*) :: dopr_unit !< unit
1077	CHARACTER (LEN=16) :: spec_name !< species name extracted from output string
1078
1079	INTEGER(iwp) :: index_start !< start index of the species name in data-output string
1080	INTEGER(iwp) :: index_end !< end index of the species name in data-output string
1081	INTEGER(iwp) :: var_count !< number of data-output quantity
1082	INTEGER(iwp) :: lsp !< running index over species
1083
1084	SELECT CASE ( TRIM( variable(1:3 ) ) )
1085
1086	CASE ( 'kc_' )
1087
1088	IF ( .NOT. air_chemistry ) THEN
1089	message_string = 'data_output_pr = ' // TRIM( data_output_pr(var_count) ) // &
1090	' is not implemented for air_chemistry = .FALSE.'
1091	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1092
1093	ENDIF
1094	!
1095	!-- Output of total fluxes is not allowed to date.
1096	IF ( TRIM( variable(1:4) ) == 'kc_w' ) THEN
1097	IF ( TRIM( variable(1:5) ) /= 'kc_w*' .AND. TRIM( variable(1:5) ) /= 'kc_w"' ) THEN
1098	message_string = 'data_output_pr = ' // TRIM( data_output_pr(var_count) ) // &
1099	' is currently not implemented. Please output resolved- and '// &
1100	'subgrid-scale fluxes individually to obtain the total flux.'
1101	CALL message( 'chem_check_parameters', 'CM0498', 1, 2, 0, 6, 0 )
1102	ENDIF
1103	ENDIF
1104	!
1105	!-- Check for profile output of first-order moments, i.e. variable(4:) equals a species name.
1106	spec_name = TRIM( variable(4:) )
1107	DO lsp = 1, nspec
1108	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1109	cs_pr_count_sp = cs_pr_count_sp + 1
1110	cs_pr_index_sp(cs_pr_count_sp) = lsp
1111	dopr_index(var_count) = pr_palm + cs_pr_count_sp + cs_pr_count_fl_sgs + cs_pr_count_fl_res
1112	dopr_unit = 'ppm'
1113	IF ( spec_name(1:2) == 'PM') THEN
1114	dopr_unit = 'kg m-3'
1115	ENDIF
1116	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1117	unit = dopr_unit
1118
1119	hom_index_spec(cs_pr_count_sp) = dopr_index(var_count)
1120	ENDIF
1121	ENDDO
1122	!
1123	!-- Check for profile output of fluxes. variable(index_start:index_end) equals a species name.
1124	!-- Start with SGS components.
1125	IF ( TRIM( variable(1:5) ) == 'kc_w"' ) THEN
1126	DO lsp = 1, nspec
1127	index_start = INDEX( TRIM( variable ), TRIM( chem_species(lsp)%name ) )
1128	index_end = LEN( TRIM( variable ) ) - 1
1129	IF ( index_start /= 0 ) THEN
1130	spec_name = TRIM( variable(index_start:index_end) )
1131	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1132	cs_pr_count_fl_sgs = cs_pr_count_fl_sgs + 1
1133	cs_pr_index_fl_sgs(cs_pr_count_fl_sgs) = lsp
1134	dopr_index(var_count) = pr_palm + cs_pr_count_sp + &
1135	cs_pr_count_fl_sgs + &
1136	cs_pr_count_fl_res
1137	dopr_unit = 'm ppm s-1'
1138	IF ( spec_name(1:2) == 'PM') THEN
1139	dopr_unit = 'kg m-2 s-1'
1140	ENDIF
1141	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1142	unit = dopr_unit
1143
1144	hom_index_fl_sgs(cs_pr_count_fl_sgs) = dopr_index(var_count)
1145	ENDIF
1146	ENDIF
1147	ENDDO
1148	ENDIF
1149	!
1150	!-- Proceed with resolved-scale fluxes.
1151	IF ( TRIM( variable(1:5) ) == 'kc_w*' ) THEN
1152	spec_name = TRIM( variable(6:) )
1153	DO lsp = 1, nspec
1154	index_start = INDEX( TRIM( variable ), TRIM( chem_species(lsp)%name ) )
1155	index_end = LEN( TRIM( variable ) ) - 1
1156	IF ( index_start /= 0 ) THEN
1157	spec_name = TRIM( variable(index_start:index_end) )
1158	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1159	cs_pr_count_fl_res = cs_pr_count_fl_res + 1
1160	cs_pr_index_fl_res(cs_pr_count_fl_res) = lsp
1161	dopr_index(var_count) = pr_palm + cs_pr_count_sp + &
1162	cs_pr_count_fl_sgs + &
1163	cs_pr_count_fl_res
1164	dopr_unit = 'm ppm s-1'
1165	IF ( spec_name(1:2) == 'PM') THEN
1166	dopr_unit = 'kg m-2 s-1'
1167	ENDIF
1168	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1169	unit = dopr_unit
1170
1171	hom_index_fl_res(cs_pr_count_fl_res) = dopr_index(var_count)
1172	ENDIF
1173	ENDIF
1174	ENDDO
1175	ENDIF
1176	CASE DEFAULT
1177	unit = 'illegal'
1178
1179	END SELECT
1180
1181	END SUBROUTINE chem_check_data_output_pr
1182
1183
1184	!--------------------------------------------------------------------------------------------------!
1185	! Description:
1186	! ------------
1187	!> Check parameters routine for chemistry_model_mod
1188	!--------------------------------------------------------------------------------------------------!
1189	SUBROUTINE chem_check_parameters
1190
1191	USE control_parameters, &
1192	ONLY: bc_lr, bc_ns
1193
1194	INTEGER (iwp) :: lsp !< running index for chem spcs.
1195	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1196
1197	LOGICAL :: found
1198
1199	!
1200	!-- Check for chemical reactions status
1201	IF ( chem_gasphase_on ) THEN
1202	message_string = 'Chemical reactions: ON'
1203	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1204	ELSEIF ( .NOT. (chem_gasphase_on) ) THEN
1205	message_string = 'Chemical reactions: OFF'
1206	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1207	ENDIF
1208	!
1209	!-- Check for chemistry time-step
1210	IF ( call_chem_at_all_substeps ) THEN
1211	message_string = 'Chemistry is calculated at all meteorology time-step'
1212	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1213	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1214	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1215	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1216	ENDIF
1217	!
1218	!-- Check for photolysis scheme
1219	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1220	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1221	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1222	ENDIF
1223	!
1224	!-- Check for chemical mechanism used
1225	CALL get_mechanism_name
1226	IF ( chem_mechanism /= TRIM( cs_mech ) ) THEN
1227	message_string = &
1228	'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1229	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1230	ENDIF
1231
1232	!
1233	!-- Check bottom boundary condition and set internal steering parameter
1234	IF ( bc_cs_b == 'dirichlet' ) THEN
1235	ibc_cs_b = 0
1236	ELSEIF ( bc_cs_b == 'neumann' ) THEN
1237	ibc_cs_b = 1
1238	ELSE
1239	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
1240	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 )
1241	ENDIF
1242	!
1243	!-- Check top boundary condition and set internal steering parameter
1244	IF ( bc_cs_t == 'dirichlet' ) THEN
1245	ibc_cs_t = 0
1246	ELSEIF ( bc_cs_t == 'neumann' ) THEN
1247	ibc_cs_t = 1
1248	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
1249	ibc_cs_t = 2
1250	ELSEIF ( bc_cs_t == 'nested' ) THEN
1251	ibc_cs_t = 3
1252	ELSE
1253	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
1254	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
1255	ENDIF
1256
1257	!
1258	!-- If nesting_chem = .F., set top boundary condition to its default value
1259	IF ( .NOT. nesting_chem .AND. ibc_cs_t == 3 ) THEN
1260	ibc_cs_t = 2
1261	bc_cs_t = 'initial_gradient'
1262	ENDIF
1263
1264	!
1265	!-- Check left and right boundary conditions. First set default value if not set by user.
1266	IF ( bc_cs_l == 'undefined' ) THEN
1267	IF ( bc_lr == 'cyclic' ) THEN
1268	bc_cs_l = 'cyclic'
1269	ELSEIF ( bc_lr == 'dirichlet/radiation' ) THEN
1270	bc_cs_l = 'dirichlet'
1271	ELSEIF ( bc_lr == 'radiation/dirichlet' ) THEN
1272	bc_cs_l = 'neumann'
1273	ENDIF
1274	ENDIF
1275	IF ( bc_cs_r == 'undefined' ) THEN
1276	IF ( bc_lr == 'cyclic' ) THEN
1277	bc_cs_r = 'cyclic'
1278	ELSEIF ( bc_lr == 'dirichlet/radiation' ) THEN
1279	bc_cs_r = 'neumann'
1280	ELSEIF ( bc_lr == 'radiation/dirichlet' ) THEN
1281	bc_cs_r = 'dirichlet'
1282	ENDIF
1283	ENDIF
1284	IF ( bc_cs_l /= 'dirichlet' .AND. bc_cs_l /= 'neumann' .AND. bc_cs_l /= 'cyclic' ) THEN
1285	message_string = 'unknown boundary condition: bc_cs_l = "' // TRIM( bc_cs_l ) // '"'
1286	CALL message( 'chem_check_parameters','PA0505', 1, 2, 0, 6, 0 )
1287	ENDIF
1288	IF ( bc_cs_r /= 'dirichlet' .AND. bc_cs_r /= 'neumann' .AND. bc_cs_r /= 'cyclic' ) THEN
1289	message_string = 'unknown boundary condition: bc_cs_r = "' // TRIM( bc_cs_r ) // '"'
1290	CALL message( 'chem_check_parameters','PA0551', 1, 2, 0, 6, 0 )
1291	ENDIF
1292	!
1293	!-- Check north and south boundary conditions. First set default value if not set by user.
1294	IF ( bc_cs_n == 'undefined' ) THEN
1295	IF ( bc_ns == 'cyclic' ) THEN
1296	bc_cs_n = 'cyclic'
1297	ELSEIF ( bc_ns == 'dirichlet/radiation' ) THEN
1298	bc_cs_n = 'dirichlet'
1299	ELSEIF ( bc_ns == 'radiation/dirichlet' ) THEN
1300	bc_cs_n = 'neumann'
1301	ENDIF
1302	ENDIF
1303	IF ( bc_cs_s == 'undefined' ) THEN
1304	IF ( bc_ns == 'cyclic' ) THEN
1305	bc_cs_s = 'cyclic'
1306	ELSEIF ( bc_ns == 'dirichlet/radiation' ) THEN
1307	bc_cs_s = 'neumann'
1308	ELSEIF ( bc_ns == 'radiation/dirichlet' ) THEN
1309	bc_cs_s = 'dirichlet'
1310	ENDIF
1311	ENDIF
1312	IF ( bc_cs_n /= 'dirichlet' .AND. bc_cs_n /= 'neumann' .AND. bc_cs_n /= 'cyclic' ) THEN
1313	message_string = 'unknown boundary condition: bc_cs_n = "' // TRIM( bc_cs_n ) // '"'
1314	CALL message( 'chem_check_parameters','PA0714', 1, 2, 0, 6, 0 )
1315	ENDIF
1316	IF ( bc_cs_s /= 'dirichlet' .AND. bc_cs_s /= 'neumann' .AND. bc_cs_s /= 'cyclic' ) THEN
1317	message_string = 'unknown boundary condition: bc_cs_s = "' // TRIM( bc_cs_s ) // '"'
1318	CALL message( 'chem_check_parameters','PA0715', 1, 2, 0, 6, 0 )
1319	ENDIF
1320	!
1321	!-- Cyclic conditions must be set identically at opposing boundaries
1322	IF ( ( bc_cs_l == 'cyclic' .AND. bc_cs_r /= 'cyclic' ) .OR. &
1323	( bc_cs_r == 'cyclic' .AND. bc_cs_l /= 'cyclic' ) ) THEN
1324	message_string = 'boundary conditions bc_cs_l and bc_cs_r must both be cyclic or non-cyclic'
1325	CALL message( 'chem_check_parameters','PA0716', 1, 2, 0, 6, 0 )
1326	ENDIF
1327	IF ( ( bc_cs_n == 'cyclic' .AND. bc_cs_s /= 'cyclic' ) .OR. &
1328	( bc_cs_s == 'cyclic' .AND. bc_cs_n /= 'cyclic' ) ) THEN
1329	message_string = 'boundary conditions bc_cs_n and bc_cs_s must both be cyclic or non-cyclic'
1330	CALL message( 'chem_check_parameters','PA0717', 1, 2, 0, 6, 0 )
1331	ENDIF
1332	!
1333	!-- Set the switches that control application of horizontal boundary conditions at the boundaries
1334	!-- of the total domain
1335	IF ( bc_cs_n == 'dirichlet' .AND. nyn == ny ) bc_dirichlet_cs_n = .TRUE.
1336	IF ( bc_cs_n == 'neumann' .AND. nyn == ny ) bc_radiation_cs_n = .TRUE.
1337	IF ( bc_cs_s == 'dirichlet' .AND. nys == 0 ) bc_dirichlet_cs_s = .TRUE.
1338	IF ( bc_cs_s == 'neumann' .AND. nys == 0 ) bc_radiation_cs_s = .TRUE.
1339	IF ( bc_cs_l == 'dirichlet' .AND. nxl == 0 ) bc_dirichlet_cs_l = .TRUE.
1340	IF ( bc_cs_l == 'neumann' .AND. nxl == 0 ) bc_radiation_cs_l = .TRUE.
1341	IF ( bc_cs_r == 'dirichlet' .AND. nxr == nx ) bc_dirichlet_cs_r = .TRUE.
1342	IF ( bc_cs_r == 'neumann' .AND. nxr == nx ) bc_radiation_cs_r = .TRUE.
1343
1344	!
1345	!-- Set the communicator to be used for ghost layer data exchange
1346	!-- 1: cyclic, 2: cyclic along x, 3: cyclic along y, 4: non-cyclic
1347	IF ( bc_cs_l == 'cyclic' ) THEN
1348	IF ( bc_cs_s == 'cyclic' ) THEN
1349	communicator_chem = 1
1350	ELSE
1351	communicator_chem = 2
1352	ENDIF
1353	ELSE
1354	IF ( bc_cs_s == 'cyclic' ) THEN
1355	communicator_chem = 3
1356	ELSE
1357	communicator_chem = 4
1358	ENDIF
1359	ENDIF
1360
1361	!
1362	!-- chem_check_parameters is called before the array chem_species is allocated!
1363	!-- temporary switch of this part of the check
1364	! RETURN !bK commented
1365	!> TODO: this workaround definitely needs to be removed from here!!!
1366	CALL chem_init_internal
1367	!
1368	!-- Check for initial chem species input
1369	lsp_usr = 1
1370	lsp = 1
1371	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1372	found = .FALSE.
1373	DO lsp = 1, nvar
1374	IF ( TRIM( cs_name (lsp_usr) ) == TRIM( chem_species(lsp)%name) ) THEN
1375	found = .TRUE.
1376	EXIT
1377	ENDIF
1378	ENDDO
1379	IF ( .NOT. found ) THEN
1380	message_string = 'Unused/incorrect input for initial surface value: ' // &
1381	TRIM( cs_name(lsp_usr) )
1382	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1383	ENDIF
1384	lsp_usr = lsp_usr + 1
1385	ENDDO
1386	!
1387	!-- Check for surface emission flux chem species
1388	lsp_usr = 1
1389	lsp = 1
1390	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1391	found = .FALSE.
1392	DO lsp = 1, nvar
1393	IF ( TRIM( surface_csflux_name (lsp_usr) ) == TRIM( chem_species(lsp)%name ) ) THEN
1394	found = .TRUE.
1395	EXIT
1396	ENDIF
1397	ENDDO
1398	IF ( .NOT. found ) THEN
1399	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1400	// TRIM( surface_csflux_name(lsp_usr) )
1401	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1402	ENDIF
1403	lsp_usr = lsp_usr + 1
1404	ENDDO
1405
1406	END SUBROUTINE chem_check_parameters
1407
1408
1409	!--------------------------------------------------------------------------------------------------!
1410	! Description:
1411	! ------------
1412	!> Subroutine defining 2D output variables for chemical species
1413	!> @todo: Remove "mode" from argument list, not used.
1414	!--------------------------------------------------------------------------------------------------!
1415	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, two_d, nzb_do, nzt_do, &
1416	fill_value )
1417
1418
1419	CHARACTER (LEN=*) :: grid !<
1420	CHARACTER (LEN=*) :: mode !<
1421	CHARACTER (LEN=*) :: variable !<
1422
1423	INTEGER(iwp) :: av !< flag to control data output of instantaneous or
1424	!< time-averaged data
1425	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1426	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1427
1428	LOGICAL :: found !<
1429	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross
1430	!< sections)
1431
1432	REAL(wp) :: fill_value
1433
1434	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1435
1436	!
1437	!-- local variables.
1438	CHARACTER(LEN=16) :: spec_name
1439	INTEGER(iwp) :: lsp
1440	INTEGER(iwp) :: i !< grid index along x-direction
1441	INTEGER(iwp) :: j !< grid index along y-direction
1442	INTEGER(iwp) :: k !< grid index along z-direction
1443	INTEGER(iwp) :: m !< running indices for surfaces
1444	INTEGER(iwp) :: char_len !< length of a character string
1445	!
1446	!-- Next statement is to avoid compiler warnings about unused variables
1447	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1448
1449	found = .FALSE.
1450	char_len = LEN_TRIM( variable )
1451
1452	spec_name = TRIM( variable(4:char_len-3) )
1453	!
1454	!-- Output of emission values, i.e. surface fluxes cssws.
1455	IF ( variable(1:3) == 'em_' ) THEN
1456
1457	local_pf = 0.0_wp
1458
1459	DO lsp = 1, nvar
1460	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1461	!
1462	!-- No average output for now.
1463	DO m = 1, surf_lsm_h%ns
1464	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) = &
1465	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) &
1466	+ surf_lsm_h%cssws(lsp,m)
1467	ENDDO
1468	DO m = 1, surf_usm_h%ns
1469	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) = &
1470	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) &
1471	+ surf_usm_h%cssws(lsp,m)
1472	ENDDO
1473	grid = 'zu'
1474	found = .TRUE.
1475	ENDIF
1476	ENDDO
1477
1478	ELSE
1479
1480	DO lsp=1,nspec
1481	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) .AND. &
1482	( (variable(char_len-2:) == '_xy') .OR. &
1483	(variable(char_len-2:) == '_xz') .OR. &
1484	(variable(char_len-2:) == '_yz') ) ) THEN
1485	!
1486	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1487	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1488	! TRIM( chem_species(lsp)%name )
1489	IF (av == 0) THEN
1490	DO i = nxl, nxr
1491	DO j = nys, nyn
1492	DO k = nzb_do, nzt_do
1493	local_pf(i,j,k) = MERGE( &
1494	chem_species(lsp)%conc(k,j,i), &
1495	REAL( fill_value, KIND = wp ), &
1496	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1497	ENDDO
1498	ENDDO
1499	ENDDO
1500
1501	ELSE
1502	DO i = nxl, nxr
1503	DO j = nys, nyn
1504	DO k = nzb_do, nzt_do
1505	local_pf(i,j,k) = MERGE( &
1506	chem_species(lsp)%conc_av(k,j,i), &
1507	REAL( fill_value, KIND = wp ), &
1508	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1509	ENDDO
1510	ENDDO
1511	ENDDO
1512	ENDIF
1513	grid = 'zu'
1514	found = .TRUE.
1515	ENDIF
1516	ENDDO
1517	ENDIF
1518
1519	RETURN
1520
1521	END SUBROUTINE chem_data_output_2d
1522
1523
1524	!--------------------------------------------------------------------------------------------------!
1525	! Description:
1526	! ------------
1527	!> Subroutine defining 3D output variables for chemical species
1528	!--------------------------------------------------------------------------------------------------!
1529	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1530
1531
1532	USE surface_mod
1533
1534	CHARACTER (LEN=*) :: variable !<
1535
1536	INTEGER(iwp) :: av !<
1537	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1538	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1539
1540	LOGICAL :: found !<
1541
1542	REAL(wp) :: fill_value !<
1543
1544	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1545	!
1546	!-- Local variables
1547	CHARACTER(LEN=16) :: spec_name
1548
1549	INTEGER(iwp) :: i
1550	INTEGER(iwp) :: j
1551	INTEGER(iwp) :: k
1552	INTEGER(iwp) :: m !< running indices for surfaces
1553	INTEGER(iwp) :: l
1554	INTEGER(iwp) :: lsp !< running index for chem spcs
1555
1556
1557	found = .FALSE.
1558	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1559	RETURN
1560	ENDIF
1561
1562	spec_name = TRIM( variable(4:) )
1563
1564	IF ( variable(1:3) == 'em_' ) THEN
1565
1566	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1567	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1568
1569	local_pf = 0.0_wp
1570	!
1571	!-- no average for now
1572	DO m = 1, surf_usm_h%ns
1573	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1574	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) &
1575	+ surf_usm_h%cssws(lsp,m)
1576	ENDDO
1577	DO m = 1, surf_lsm_h%ns
1578	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1579	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) &
1580	+ surf_lsm_h%cssws(lsp,m)
1581	ENDDO
1582	DO l = 0, 3
1583	DO m = 1, surf_usm_v(l)%ns
1584	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1585	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) &
1586	+ surf_usm_v(l)%cssws(lsp,m)
1587	ENDDO
1588	DO m = 1, surf_lsm_v(l)%ns
1589	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1590	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) &
1591	+ surf_lsm_v(l)%cssws(lsp,m)
1592	ENDDO
1593	ENDDO
1594	found = .TRUE.
1595	ENDIF
1596	ENDDO
1597	ELSE
1598	DO lsp = 1, nspec
1599	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1600	!
1601	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1602	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1603	! TRIM( chem_species(lsp)%name )
1604	IF (av == 0) THEN
1605	DO i = nxl, nxr
1606	DO j = nys, nyn
1607	DO k = nzb_do, nzt_do
1608	local_pf(i,j,k) = MERGE( &
1609	chem_species(lsp)%conc(k,j,i), &
1610	REAL( fill_value, KIND = wp ), &
1611	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1612	ENDDO
1613	ENDDO
1614	ENDDO
1615
1616	ELSE
1617
1618	DO i = nxl, nxr
1619	DO j = nys, nyn
1620	DO k = nzb_do, nzt_do
1621	local_pf(i,j,k) = MERGE( &
1622	chem_species(lsp)%conc_av(k,j,i), &
1623	REAL( fill_value, KIND = wp ), &
1624	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1625	ENDDO
1626	ENDDO
1627	ENDDO
1628	ENDIF
1629	found = .TRUE.
1630	ENDIF
1631	ENDDO
1632	ENDIF
1633
1634	RETURN
1635
1636	END SUBROUTINE chem_data_output_3d
1637
1638
1639	!--------------------------------------------------------------------------------------------------!
1640	! Description:
1641	! ------------
1642	!> Subroutine defining mask output variables for chemical species
1643	!--------------------------------------------------------------------------------------------------!
1644	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf, mid )
1645
1646
1647	USE control_parameters
1648
1649	REAL(wp), PARAMETER :: fill_value = -9999.0_wp !< value for the _FillValue attribute
1650
1651	CHARACTER(LEN=16) :: spec_name
1652	CHARACTER(LEN=*) :: variable !<
1653
1654	INTEGER(iwp) :: av !< flag to control data output of instantaneous or
1655	!< time-averaged data
1656	INTEGER(iwp) :: i !< grid index along x-direction
1657	INTEGER(iwp) :: im !< loop index for masked variables
1658	INTEGER(iwp) :: j !< grid index along y-direction
1659	INTEGER(iwp) :: jm !< loop index for masked variables
1660	INTEGER(iwp) :: k !< grid index along z-direction
1661	INTEGER(iwp) :: kk !< masked output index along z-direction
1662	INTEGER(iwp) :: ktt !< k index of highest terrain surface
1663	INTEGER(iwp) :: lsp
1664	INTEGER(iwp) :: mid !< masked output running index
1665
1666	LOGICAL :: found
1667
1668	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: local_pf !<
1669
1670
1671	!
1672	!-- Local variables.
1673
1674	spec_name = TRIM( variable(4:) )
1675	found = .FALSE.
1676
1677	DO lsp=1,nspec
1678	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1679	!
1680	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1681	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1682	! TRIM( chem_species(lsp)%name )
1683	IF (av == 0) THEN
1684	IF ( .NOT. mask_surface(mid) ) THEN
1685
1686	DO i = 1, mask_size_l(mid,1)
1687	DO j = 1, mask_size_l(mid,2)
1688	DO k = 1, mask_size(mid,3)
1689	local_pf(i,j,k) = chem_species(lsp)%conc( mask_k(mid,k), &
1690	mask_j(mid,j), &
1691	mask_i(mid,i) )
1692	ENDDO
1693	ENDDO
1694	ENDDO
1695
1696	ELSE
1697	!
1698	!-- Terrain-following masked output
1699	DO i = 1, mask_size_l(mid,1)
1700	DO j = 1, mask_size_l(mid,2)
1701	!
1702	!-- Get k index of the highest terraing surface
1703	im = mask_i(mid,i)
1704	jm = mask_j(mid,j)
1705	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_total_0(:,jm,im), 5 ) ), &
1706	DIM = 1 ) - 1
1707	DO k = 1, mask_size_l(mid,3)
1708	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1709	!
1710	!-- Set value if not in building
1711	IF ( BTEST( wall_flags_total_0(kk,jm,im), 6 ) ) THEN
1712	local_pf(i,j,k) = fill_value
1713	ELSE
1714	local_pf(i,j,k) = chem_species(lsp)%conc(kk,jm,im)
1715	ENDIF
1716	ENDDO
1717	ENDDO
1718	ENDDO
1719
1720	ENDIF
1721	ELSE
1722	IF ( .NOT. mask_surface(mid) ) THEN
1723
1724	DO i = 1, mask_size_l(mid,1)
1725	DO j = 1, mask_size_l(mid,2)
1726	DO k = 1, mask_size_l(mid,3)
1727	local_pf(i,j,k) = chem_species(lsp)%conc_av( mask_k(mid,k), &
1728	mask_j(mid,j), &
1729	mask_i(mid,i) )
1730	ENDDO
1731	ENDDO
1732	ENDDO
1733
1734	ELSE
1735	!
1736	!-- Terrain-following masked output
1737	DO i = 1, mask_size_l(mid,1)
1738	DO j = 1, mask_size_l(mid,2)
1739	!
1740	!-- Get k index of the highest terraing surface
1741	im = mask_i(mid,i)
1742	jm = mask_j(mid,j)
1743	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_total_0(:,jm,im), 5 )), &
1744	DIM = 1 ) - 1
1745	DO k = 1, mask_size_l(mid,3)
1746	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1747	!
1748	!-- Set value if not in building
1749	IF ( BTEST( wall_flags_total_0(kk,jm,im), 6 ) ) THEN
1750	local_pf(i,j,k) = fill_value
1751	ELSE
1752	local_pf(i,j,k) = chem_species(lsp)%conc_av(kk,jm,im)
1753	ENDIF
1754	ENDDO
1755	ENDDO
1756	ENDDO
1757
1758	ENDIF
1759
1760	ENDIF
1761	found = .TRUE.
1762	EXIT
1763	ENDIF
1764	ENDDO
1765
1766	RETURN
1767
1768	END SUBROUTINE chem_data_output_mask
1769
1770
1771	!--------------------------------------------------------------------------------------------------!
1772	! Description:
1773	! ------------
1774	!> Subroutine defining appropriate grid for netcdf variables.
1775	!> It is called out from subroutine netcdf.
1776	!--------------------------------------------------------------------------------------------------!
1777	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1778
1779
1780	CHARACTER (LEN=*), INTENT(IN) :: var !<
1781
1782	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1783	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1784	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1785
1786	LOGICAL, INTENT(OUT) :: found !<
1787
1788	found = .TRUE.
1789
1790	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for
1791	!< chemistry variables
1792	grid_x = 'x'
1793	grid_y = 'y'
1794	grid_z = 'zu'
1795	ELSE
1796	found = .FALSE.
1797	grid_x = 'none'
1798	grid_y = 'none'
1799	grid_z = 'none'
1800	ENDIF
1801
1802
1803	END SUBROUTINE chem_define_netcdf_grid
1804
1805
1806	!--------------------------------------------------------------------------------------------------!
1807	! Description:
1808	! ------------
1809	!> Subroutine defining header output for chemistry model
1810	!--------------------------------------------------------------------------------------------------!
1811	SUBROUTINE chem_header( io )
1812
1813	CHARACTER (LEN=80) :: docsflux_chr
1814	CHARACTER (LEN=80) :: docsinit_chr
1815
1816	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1817
1818	INTEGER(iwp) :: cs_fixed
1819	INTEGER(iwp) :: lsp !< running index for chem spcs
1820
1821	!
1822	!-- Get name of chemical mechanism from chem_gasphase_mod
1823	CALL get_mechanism_name
1824	!
1825	!-- Write chemistry model header
1826	WRITE( io, 1 )
1827	!
1828	!-- Gasphase reaction status
1829	IF ( chem_gasphase_on ) THEN
1830	WRITE( io, 2 )
1831	ELSE
1832	WRITE( io, 3 )
1833	ENDIF
1834	!
1835	!-- Chemistry time-step
1836	WRITE ( io, 4 ) cs_time_step
1837	!
1838	!-- Emission mode info
1839	!-- At the moment the evaluation is done with both emiss_lod and mode_emis but once salsa has been
1840	!-- migrated to emiss_lod the .OR. mode_emis conditions can be removed (ecc 20190513)
1841	IF ( ( emiss_lod == 1 ) .OR. ( mode_emis == 'DEFAULT' ) ) THEN
1842	WRITE ( io, 5 )
1843	ELSEIF ( ( emiss_lod == 0 ) .OR. ( mode_emis == 'PARAMETERIZED' ) ) THEN
1844	WRITE ( io, 6 )
1845	ELSEIF ( ( emiss_lod == 2 ) .OR. ( mode_emis == 'PRE-PROCESSED' ) ) THEN
1846	WRITE ( io, 7 )
1847	ENDIF
1848	!
1849	!-- Photolysis scheme info
1850	IF ( photolysis_scheme == "simple" ) THEN
1851	WRITE( io, 8 )
1852	ELSEIF (photolysis_scheme == "constant" ) THEN
1853	WRITE( io, 9 )
1854	ENDIF
1855	!
1856	!-- Emission flux info
1857	lsp = 1
1858	docsflux_chr ='Chemical species for surface emission flux: '
1859	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1860	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1861	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1862	WRITE ( io, 10 ) docsflux_chr
1863	docsflux_chr = ' '
1864	ENDIF
1865	lsp = lsp + 1
1866	ENDDO
1867
1868	IF ( docsflux_chr /= '' ) THEN
1869	WRITE ( io, 10 ) docsflux_chr
1870	ENDIF
1871	!
1872	!-- Initialization of Surface and profile chemical species
1873	lsp = 1
1874	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1875	DO WHILE ( cs_name(lsp) /= 'novalue' )
1876	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1877	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1878	WRITE ( io, 11 ) docsinit_chr
1879	docsinit_chr = ' '
1880	ENDIF
1881	lsp = lsp + 1
1882	ENDDO
1883
1884	IF ( docsinit_chr /= '' ) THEN
1885	WRITE ( io, 11 ) docsinit_chr
1886	ENDIF
1887
1888	IF ( nesting_chem ) WRITE( io, 12 ) nesting_chem
1889	IF ( nesting_offline_chem ) WRITE( io, 13 ) nesting_offline_chem
1890
1891	WRITE( io, 14 ) TRIM( bc_cs_b ), TRIM( bc_cs_t ), TRIM( bc_cs_s ), TRIM( bc_cs_n ), &
1892	TRIM( bc_cs_l ), TRIM( bc_cs_r )
1893
1894	!
1895	!-- Number of variable and fix chemical species and number of reactions
1896	cs_fixed = nspec - nvar
1897	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1898	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1899	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1900	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1901
1902
1903	1 FORMAT (//' Chemistry model information:'/' ----------------------------'/)
1904	2 FORMAT (' --> Chemical reactions are turned on')
1905	3 FORMAT (' --> Chemical reactions are turned off')
1906	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1907	5 FORMAT (' --> Emission mode = DEFAULT ')
1908	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1909	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1910	8 FORMAT (' --> Photolysis scheme used = simple ')
1911	9 FORMAT (' --> Photolysis scheme used = constant ')
1912	10 FORMAT (/' ',A)
1913	11 FORMAT (/' ',A)
1914	12 FORMAT (/' Nesting for chemistry variables: ', L1 )
1915	13 FORMAT (/' Offline nesting for chemistry variables: ', L1 )
1916	14 FORMAT (/' Boundary conditions for chemical species:', / &
1917	' bottom/top: ',A10,' / ',A10, / &
1918	' north/south: ',A10,' / ',A10, / &
1919	' left/right: ',A10,' / ',A10)
1920
1921	END SUBROUTINE chem_header
1922
1923
1924	!--------------------------------------------------------------------------------------------------!
1925	! Description:
1926	! ------------
1927	!> Subroutine initializating chemistry_model_mod specific arrays
1928	!--------------------------------------------------------------------------------------------------!
1929	SUBROUTINE chem_init_arrays
1930	!
1931	!-- Please use this place to allocate required arrays
1932
1933	END SUBROUTINE chem_init_arrays
1934
1935
1936	!--------------------------------------------------------------------------------------------------!
1937	! Description:
1938	! ------------
1939	!> Subroutine initializating chemistry_model_mod
1940	!--------------------------------------------------------------------------------------------------!
1941	SUBROUTINE chem_init
1942
1943	!
1944	!-- 20200203 (ECC)
1945	!-- introduced additional interfaces for on-demand emission update
1946
1947	! USE chem_emissions_mod, &
1948	! ONLY: chem_emissions_init
1949
1950	USE chem_emissions_mod, &
1951	ONLY: chem_emissions_header_init, chem_emissions_init
1952
1953	USE netcdf_data_input_mod, &
1954	ONLY: init_3d
1955
1956
1957	INTEGER(iwp) :: i !< running index x dimension
1958	INTEGER(iwp) :: j !< running index y dimension
1959	INTEGER(iwp) :: n !< running index for chemical species
1960
1961
1962	IF ( debug_output ) CALL debug_message( 'chem_init', 'start' )
1963	!
1964	!-- Next statement is to avoid compiler warning about unused variables
1965	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1966	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1967	ilu_urban ) == 0 ) CONTINUE
1968
1969	!
1970	!-- 20200203 (ECC)
1971	!-- Calls specific emisisons initialization subroutines for legacy mode and on-demand mode
1972
1973	! IF ( emissions_anthropogenic ) CALL chem_emissions_init
1974
1975	IF ( emissions_anthropogenic ) THEN
1976
1977	IF ( emiss_read_legacy_mode ) THEN
1978	CALL chem_emissions_init
1979	ELSE
1980	CALL chem_emissions_header_init
1981	ENDIF
1982
1983	ENDIF
1984
1985
1986	!
1987	!-- Chemistry variables will be initialized if availabe from dynamic input file. Note, it is
1988	!-- possible to initialize only part of the chemistry variables from dynamic input.
1989	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1990	DO n = 1, nspec
1991	IF ( init_3d%from_file_chem(n) ) THEN
1992	DO i = nxlg, nxrg
1993	DO j = nysg, nyng
1994	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1995	ENDDO
1996	ENDDO
1997	ENDIF
1998	ENDDO
1999	ENDIF
2000
2001	IF ( debug_output ) CALL debug_message( 'chem_init', 'end' )
2002
2003	END SUBROUTINE chem_init
2004
2005
2006	!--------------------------------------------------------------------------------------------------!
2007	! Description:
2008	! ------------
2009	!> Subroutine initializating chemistry_model_mod
2010	!> internal workaround for chem_species dependency in chem_check_parameters
2011	!--------------------------------------------------------------------------------------------------!
2012	SUBROUTINE chem_init_internal
2013
2014	USE pegrid
2015
2016	USE netcdf_data_input_mod, &
2017	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
2018	netcdf_data_input_chemistry_data
2019
2020	!
2021	!-- Local variables
2022	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
2023	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
2024	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
2025	INTEGER(iwp) :: lsp !< running index for chem spcs
2026
2027	REAL(wp) :: flag !< flag for masking topography/building grid points
2028	!
2029	!-- 20200203 ECC
2030	!-- reads netcdf data only under legacy mode
2031
2032	! IF ( emissions_anthropogenic ) THEN
2033	! CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
2034	! ENDIF
2035
2036	IF ( emissions_anthropogenic ) THEN
2037	IF ( emiss_read_legacy_mode ) THEN
2038	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
2039	ENDIF
2040	ENDIF
2041
2042	!
2043	!-- Allocate memory for chemical species
2044	ALLOCATE( chem_species(nspec) )
2045	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
2046	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
2047	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
2048	ALLOCATE( phot_frequen(nphot) )
2049	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
2050	ALLOCATE( bc_cs_t_val(nspec) )
2051	!
2052	!-- Initialize arrays
2053	spec_conc_1 (:,:,:,:) = 0.0_wp
2054	spec_conc_2 (:,:,:,:) = 0.0_wp
2055	spec_conc_3 (:,:,:,:) = 0.0_wp
2056
2057	!
2058	!-- Allocate array to store locally summed-up resolved-scale vertical fluxes.
2059	IF ( scalar_advec == 'ws-scheme' ) THEN
2060	ALLOCATE( sums_ws_l(nzb:nzt+1,0:threads_per_task-1,nspec) )
2061	sums_ws_l = 0.0_wp
2062	ENDIF
2063
2064	DO lsp = 1, nspec
2065	chem_species(lsp)%name = spc_names(lsp)
2066
2067	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
2068	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
2069	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
2070
2071	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
2072	chem_species(lsp)%cssws_av = 0.0_wp
2073	!
2074	!-- The following block can be useful when emission module is not applied. &
2075	!-- If emission module is applied the following block will be overwritten.
2076	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
2077	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
2078	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
2079	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
2080	chem_species(lsp)%flux_s_cs = 0.0_wp
2081	chem_species(lsp)%flux_l_cs = 0.0_wp
2082	chem_species(lsp)%diss_s_cs = 0.0_wp
2083	chem_species(lsp)%diss_l_cs = 0.0_wp
2084	!
2085	!-- Allocate memory for initial concentration profiles (concentration values come from namelist)
2086	!-- (@todo (FK): Because of this, chem_init is called in palm before check_parameters, since
2087	!-- conc_pr_init is used there.
2088	!-- We have to find another solution since chem_init should eventually be called from
2089	!-- init_3d_model!!)
2090	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
2091	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
2092
2093	ENDDO
2094
2095	!
2096	!-- For some passive scalars decycling may be enabled. This case, the lateral boundary conditions
2097	!-- are non-cyclic for these scalars (chemical species and aerosols), while the other scalars may
2098	!-- have cyclic boundary conditions. However, large gradients near the boundaries may produce
2099	!-- stationary numerical oscillations near the lateral boundaries when a higher-order scheme is
2100	!-- applied near these boundaries.
2101	!-- To get rid-off this, set-up additional flags that control the order of the scalar advection
2102	!-- scheme near the lateral boundaries for passive scalars with decycling.
2103	IF ( scalar_advec == 'ws-scheme' ) THEN
2104	ALLOCATE( cs_advc_flags_s(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
2105	!
2106	!-- In case of decyling, set Neumann boundary conditions for wall_flags_total_0 bit 31 instead of
2107	!-- cyclic boundary conditions.
2108	!-- Bit 31 is used to identify extended degradation zones (please see following comment).
2109	!-- Note, since several also other modules like Salsa or other future one may access this bit but
2110	!-- may have other boundary conditions, the original value of wall_flags_total_0 bit 31 must not
2111	!-- be modified. Hence, store the boundary conditions directly on cs_advc_flags_s.
2112	!-- cs_advc_flags_s will be later overwritten in ws_init_flags_scalar and bit 31 won't be used to
2113	!-- control the numerical order.
2114	!-- Initialize with flag 31 only.
2115	cs_advc_flags_s = 0
2116	cs_advc_flags_s = MERGE( IBSET( cs_advc_flags_s, 31 ), 0, BTEST( wall_flags_total_0, 31 ) )
2117
2118	IF ( bc_dirichlet_cs_n .OR. bc_dirichlet_cs_s ) THEN
2119	IF ( nys == 0 ) THEN
2120	DO i = 1, nbgp
2121	cs_advc_flags_s(:,nys-i,:) = MERGE( &
2122	IBSET( cs_advc_flags_s(:,nys,:), 31 ), &
2123	IBCLR( cs_advc_flags_s(:,nys,:), 31 ), &
2124	BTEST( cs_advc_flags_s(:,nys,:), 31 ) &
2125	)
2126	ENDDO
2127	ENDIF
2128	IF ( nyn == ny ) THEN
2129	DO i = 1, nbgp
2130	cs_advc_flags_s(:,nyn+i,:) = MERGE( &
2131	IBSET( cs_advc_flags_s(:,nyn,:), 31 ), &
2132	IBCLR( cs_advc_flags_s(:,nyn,:), 31 ), &
2133	BTEST( cs_advc_flags_s(:,nyn,:), 31 ) &
2134	)
2135	ENDDO
2136	ENDIF
2137	ENDIF
2138	IF ( bc_dirichlet_cs_l .OR. bc_dirichlet_cs_r ) THEN
2139	IF ( nxl == 0 ) THEN
2140	DO i = 1, nbgp
2141	cs_advc_flags_s(:,:,nxl-i) = MERGE( &
2142	IBSET( cs_advc_flags_s(:,:,nxl), 31 ), &
2143	IBCLR( cs_advc_flags_s(:,:,nxl), 31 ), &
2144	BTEST( cs_advc_flags_s(:,:,nxl), 31 ) &
2145	)
2146	ENDDO
2147	ENDIF
2148	IF ( nxr == nx ) THEN
2149	DO i = 1, nbgp
2150	cs_advc_flags_s(:,:,nxr+i) = MERGE( &
2151	IBSET( cs_advc_flags_s(:,:,nxr), 31 ), &
2152	IBCLR( cs_advc_flags_s(:,:,nxr), 31 ), &
2153	BTEST( cs_advc_flags_s(:,:,nxr), 31 ) &
2154	)
2155	ENDDO
2156	ENDIF
2157
2158	ENDIF
2159	!
2160	!-- To initialize advection flags appropriately, pass the boundary flags.
2161	!-- The last argument indicates that a passive scalar is treated, where the horizontal advection
2162	!-- terms are degraded already 2 grid points before the lateral boundary to avoid stationary
2163	!-- oscillations at large-gradients.
2164	!-- Also, extended degradation zones are applied, where horizontal advection of passive scalars
2165	!-- is discretized by first-order scheme at all grid points that in the vicinity of buildings
2166	!-- (<= 3 grid points). Even though no building is within the numerical stencil, first-order
2167	!-- scheme is used.
2168	!-- At fourth and fifth grid point the order of the horizontal advection scheme
2169	!-- is successively upgraded.
2170	!-- These extended degradation zones are used to avoid stationary numerical oscillations, which
2171	!-- are responsible for high concentration maxima that may appear under shear-free stable
2172	!-- conditions.
2173	CALL ws_init_flags_scalar( bc_dirichlet_cs_l .OR. bc_radiation_cs_l, &
2174	bc_dirichlet_cs_n .OR. bc_radiation_cs_n, &
2175	bc_dirichlet_cs_r .OR. bc_radiation_cs_r, &
2176	bc_dirichlet_cs_s .OR. bc_radiation_cs_s, &
2177	cs_advc_flags_s, .TRUE. )
2178	ENDIF
2179	!
2180	!-- Initial concentration of profiles is prescribed by parameters cs_profile and cs_heights in the
2181	!-- namelist &chemistry_parameters.
2182	CALL chem_init_profiles
2183	!
2184	!-- In case there is dynamic input file, create a list of names for chemistry initial input files.
2185	!-- Also, initialize array that indicates whether the respective variable is on file or not.
2186	IF ( input_pids_dynamic ) THEN
2187	ALLOCATE( init_3d%var_names_chem(1:nspec) )
2188	ALLOCATE( init_3d%from_file_chem(1:nspec) )
2189	init_3d%from_file_chem(:) = .FALSE.
2190
2191	DO lsp = 1, nspec
2192	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
2193	ENDDO
2194	ENDIF
2195	!
2196	!-- Initialize model variables
2197	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
2198	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
2199	!
2200	!-- First model run of a possible job queue.
2201	!-- Initial profiles of the variables must be computed.
2202	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
2203	!
2204	!-- Transfer initial profiles to the arrays of the 3D model
2205	!-- Concentrations within buildings are set to zero.
2206	DO lsp = 1, nspec
2207	DO i = nxlg, nxrg
2208	DO j = nysg, nyng
2209	DO lpr_lev = 1, nz + 1
2210	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(lpr_lev,j,i), 0 ) )
2211	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)&
2212	* flag
2213	ENDDO
2214	ENDDO
2215	ENDDO
2216	ENDDO
2217
2218	ELSEIF ( INDEX( initializing_actions, 'set_constant_profiles') /= 0 ) THEN
2219
2220	DO lsp = 1, nspec
2221	DO i = nxlg, nxrg
2222	DO j = nysg, nyng
2223	DO lpr_lev = nzb, nz+1
2224	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(lpr_lev,j,i), 0 ) )
2225	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)&
2226	* flag
2227	ENDDO
2228	ENDDO
2229	ENDDO
2230	ENDDO
2231
2232	ENDIF
2233	!
2234	!-- If required, change the surface chem spcs at the start of the 3D run
2235	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
2236	DO lsp = 1, nspec
2237	DO i = nxlg, nxrg
2238	DO j = nysg, nyng
2239	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(nzb,j,i), 0 ) )
2240	chem_species(lsp)%conc(nzb,j,i) = chem_species(lsp)%conc(nzb,j,i) + &
2241	cs_surface_initial_change(lsp) * flag
2242	ENDDO
2243	ENDDO
2244	ENDDO
2245	ENDIF
2246
2247	ENDIF
2248	!
2249	!-- Initial old and new time levels. Note, this has to be done also in restart runs
2250	DO lsp = 1, nvar
2251	chem_species(lsp)%tconc_m = 0.0_wp
2252	chem_species(lsp)%conc_p = chem_species(lsp)%conc
2253	ENDDO
2254
2255	DO lsp = 1, nphot
2256	phot_frequen(lsp)%name = phot_names(lsp)
2257	!
2258	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2259	!-- IF( myid == 0 ) THEN
2260	!-- WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM( phot_names(lsp) )
2261	!-- ENDIF
2262	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
2263	ENDDO
2264
2265	! CALL photolysis_init ! probably also required for restart
2266
2267	RETURN
2268
2269	END SUBROUTINE chem_init_internal
2270
2271
2272	!--------------------------------------------------------------------------------------------------!
2273	! Description:
2274	! ------------
2275	!> Subroutine defining initial vertical profiles of chemical species (given by namelist parameters
2276	!> chem_profiles and chem_heights) --> which should work analogically to parameters u_profile,
2277	!> v_profile and uv_heights)
2278	!--------------------------------------------------------------------------------------------------!
2279	SUBROUTINE chem_init_profiles
2280
2281	USE chem_modules
2282
2283	!
2284	!-- Local variables
2285	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
2286	INTEGER :: lsp !< running index for number of species in derived data type species_def
2287	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names,
2288	!< cs_profiles etc
2289	INTEGER :: npr_lev !< the next available profile lev
2290	!
2291	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
2292	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
2293	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
2294	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
2295	!-- "cs_surface".
2296	! IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
2297	lsp_usr = 1
2298	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
2299	DO lsp = 1, nspec !
2300	!
2301	!-- Create initial profile (conc_pr_init) for each chemical species
2302	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN
2303	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
2304	!
2305	!-- Set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of
2306	!-- each species
2307	DO lpr_lev = 0, nzt+1
2308	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
2309	ENDDO
2310	ELSE
2311	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2312	message_string = 'The surface value of cs_heights must be 0.0'
2313	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2314	ENDIF
2315
2316	use_prescribed_profile_data = .TRUE.
2317
2318	npr_lev = 1
2319	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2320	DO lpr_lev = 1, nz+1
2321	IF ( npr_lev < 100 ) THEN
2322	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2323	npr_lev = npr_lev + 1
2324	IF ( npr_lev == 100 ) THEN
2325	message_string = 'number of chem spcs exceeding the limit'
2326	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2327	EXIT
2328	ENDIF
2329	ENDDO
2330	ENDIF
2331	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr,npr_lev+1) /= 9999999.9_wp ) THEN
2332	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2333	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2334	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) *&
2335	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2336	ELSE
2337	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2338	ENDIF
2339	ENDDO
2340	ENDIF
2341	!
2342	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2343	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based on the
2344	!-- cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2345	ENDIF
2346
2347	ENDDO
2348
2349	lsp_usr = lsp_usr + 1
2350	ENDDO
2351	! ENDIF
2352
2353	END SUBROUTINE chem_init_profiles
2354
2355
2356	!--------------------------------------------------------------------------------------------------!
2357	! Description:
2358	! ------------
2359	!> Subroutine to integrate chemical species in the given chemical mechanism
2360	!--------------------------------------------------------------------------------------------------!
2361	SUBROUTINE chem_integrate_ij( i, j )
2362
2363	USE statistics, &
2364	ONLY: weight_pres
2365
2366	USE control_parameters, &
2367	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2368
2369	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2370	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2371	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2372	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2373	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2374	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2375	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2376	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2377
2378	INTEGER,INTENT(IN) :: i
2379	INTEGER,INTENT(IN) :: j
2380	!
2381	!-- Local variables
2382	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2383	INTEGER(iwp) :: lsp !< running index for chem spcs.
2384
2385	INTEGER, DIMENSION(20) :: istatus
2386
2387	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2388	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2389
2390	REAL(wp) :: conv !< conversion factor
2391	REAL(kind=wp) :: dt_chem
2392
2393	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2394
2395	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2396	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2397	!< molecules cm^{-3} and ppm
2398	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2399	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2400
2401	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2402	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2403
2404	!
2405	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2406	IF (chem_gasphase_on) THEN
2407	nacc = 0
2408	nrej = 0
2409
2410	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2411	!
2412	!-- Convert ppm to molecules/cm**3
2413	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp *
2414	!-- hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2415	conv = ppm2fr * xna / vmolcm
2416	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2417	tmp_fact_i = 1.0_wp/tmp_fact
2418
2419	IF ( humidity ) THEN
2420	IF ( bulk_cloud_model ) THEN
2421	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2422	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2423	ELSE
2424	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2425	ENDIF
2426	ELSE
2427	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if
2428	!< water vapor is not computed
2429	ENDIF
2430
2431	DO lsp = 1,nspec
2432	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2433	ENDDO
2434
2435	DO lph = 1,nphot
2436	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2437	ENDDO
2438	!
2439	!-- Compute length of time step
2440	IF ( call_chem_at_all_substeps ) THEN
2441	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2442	ELSE
2443	dt_chem = dt_3d
2444	ENDIF
2445
2446	cs_time_step = dt_chem
2447
2448	IF ( MAXVAL( rcntrl ) > 0.0 ) THEN ! Only if rcntrl is set
2449	IF( time_since_reference_point <= 2*dt_3d) THEN
2450	rcntrl_local = 0
2451	ELSE
2452	rcntrl_local = rcntrl
2453	ENDIF
2454	ELSE
2455	rcntrl_local = 0
2456	END IF
2457
2458	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2459	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2460
2461	DO lsp = 1,nspec
2462	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2463	ENDDO
2464
2465
2466	ENDIF
2467
2468	RETURN
2469	END SUBROUTINE chem_integrate_ij
2470
2471
2472	!--------------------------------------------------------------------------------------------------!
2473	! Description:
2474	! ------------
2475	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2476	!--------------------------------------------------------------------------------------------------!
2477	SUBROUTINE chem_parin
2478
2479	USE chem_modules
2480	USE control_parameters
2481
2482	USE pegrid
2483	USE statistics
2484
2485
2486	CHARACTER (LEN=80) :: line !< dummy string that contains the current
2487	!< line of the parameter file
2488
2489	INTEGER(iwp) :: i !<
2490	INTEGER(iwp) :: max_pr_cs_tmp !<
2491
2492	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0
2493	!< automatic stepping
2494
2495
2496	NAMELIST /chemistry_parameters/ &
2497	bc_cs_b, &
2498	bc_cs_l, &
2499	bc_cs_n, &
2500	bc_cs_r, &
2501	bc_cs_s, &
2502	bc_cs_t, &
2503	call_chem_at_all_substeps, &
2504	chem_debug0, &
2505	chem_debug1, &
2506	chem_debug2, &
2507	chem_gasphase_on, &
2508	chem_mechanism, &
2509	cs_heights, &
2510	cs_name, &
2511	cs_profile, &
2512	cs_surface, &
2513	cs_surface_initial_change, &
2514	cs_vertical_gradient_level, &
2515	daytype_mdh, &
2516	deposition_dry, &
2517	emissions_anthropogenic, &
2518	emiss_lod, &
2519	emiss_factor_main, &
2520	emiss_factor_side, &
2521	emiss_read_legacy_mode, &
2522	icntrl, &
2523	main_street_id, &
2524	max_street_id, &
2525	mode_emis, &
2526	my_steps, &
2527	nesting_chem, &
2528	nesting_offline_chem, &
2529	rcntrl, &
2530	side_street_id, &
2531	photolysis_scheme, &
2532	wall_csflux, &
2533	cs_vertical_gradient, &
2534	top_csflux, &
2535	surface_csflux, &
2536	surface_csflux_name, &
2537	time_fac_type
2538	!
2539	!-- Analogically to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2540	!-- so this way we could prescribe a specific flux value for each species
2541	!> chemistry_parameters for initial profiles
2542	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2543	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2544	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2545	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2546	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2547	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2548	!
2549	!-- Read chem namelist
2550	CHARACTER(LEN=8) :: solver_type
2551
2552	icntrl = 0
2553	rcntrl = 0.0_wp
2554	my_steps = 0.0_wp
2555	photolysis_scheme = 'simple'
2556	atol = 1.0_wp
2557	rtol = 0.01_wp
2558	!
2559	!-- Try to find chemistry package
2560	REWIND ( 11 )
2561	line = ' '
2562	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2563	READ ( 11, '(A)', END=20 ) line
2564	ENDDO
2565	BACKSPACE ( 11 )
2566	!
2567	!-- Read chemistry namelist
2568	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2569	!
2570	!-- Enable chemistry model
2571	air_chemistry = .TRUE.
2572	GOTO 20
2573
2574	10 BACKSPACE( 11 )
2575	READ( 11 , '(A)') line
2576	CALL parin_fail_message( 'chemistry_parameters', line )
2577
2578	20 CONTINUE
2579
2580
2581
2582	!
2583	!-- Synchronize emiss_lod and mod_emis only if emissions_anthropogenic is activated in the namelist.
2584	!-- Otherwise their values are "don't care"
2585	IF ( emissions_anthropogenic ) THEN
2586
2587	!
2588	!-- Check for emission mode for chem species
2589	IF ( emiss_lod < 0 ) THEN !- if LOD not defined in namelist
2590	IF ( ( mode_emis /= 'PARAMETERIZED' ) .AND. &
2591	( mode_emis /= 'DEFAULT' ) .AND. &
2592	( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2593	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2594	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2595	ENDIF
2596	ELSE
2597	IF ( ( emiss_lod /= 0 ) .AND. &
2598	( emiss_lod /= 1 ) .AND. &
2599	( emiss_lod /= 2 ) ) THEN
2600	message_string = 'Invalid value for emiss_lod (0, 1, or 2)'
2601	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2602	ENDIF
2603	ENDIF
2604
2605	!
2606	! For reference (ecc)
2607	! IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2608	! message_string = 'Incorrect mode_emiss option select. Please check spelling'
2609	! CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2610	! ENDIF
2611
2612	!
2613	!-- Conflict resolution for emiss_lod and mode_emis
2614	!-- 1) if emiss_lod is defined, have mode_emis assume same setting as emiss_lod
2615	!-- 2) if emiss_lod it not defined, have emiss_lod assuem same setting as mode_emis
2616	!-- this check is in place to retain backward compatibility with salsa until the code is migrated
2617	!-- completed to emiss_lod
2618	!-- note that
2619	IF ( emiss_lod >= 0 ) THEN
2620
2621	SELECT CASE ( emiss_lod )
2622	CASE (0) !- parameterized mode
2623	mode_emis = 'PARAMETERIZED'
2624	CASE (1) !- default mode
2625	mode_emis = 'DEFAULT'
2626	CASE (2) !- preprocessed mode
2627	mode_emis = 'PRE-PROCESSED'
2628	END SELECT
2629
2630	message_string = 'Synchronizing mode_emis to defined emiss_lod' // &
2631	CHAR( 10 ) // ' ' // &
2632	'NOTE - mode_emis will be depreciated in future releases' // &
2633	CHAR( 10 ) // ' ' // &
2634	'please use emiss_lod to define emission mode'
2635
2636	CALL message ( 'parin_chem', 'CM0463', 0, 0, 0, 6, 0 )
2637
2638	ELSE ! if emiss_lod is not set
2639
2640	SELECT CASE ( mode_emis )
2641	CASE ('PARAMETERIZED')
2642	emiss_lod = 0
2643	CASE ('DEFAULT')
2644	emiss_lod = 1
2645	CASE ('PRE-PROCESSED')
2646	emiss_lod = 2
2647	END SELECT
2648
2649	message_string = 'emiss_lod undefined. Using existing mod_emiss setting' // &
2650	CHAR( 10 ) // ' ' // &
2651	'NOTE - mode_emis will be depreciated in future releases' // &
2652	CHAR( 10 ) // ' ' // &
2653	'please use emiss_lod to define emission mode'
2654
2655	CALL message ( 'parin_chem', 'CM0464', 0, 0, 0, 6, 0 )
2656	ENDIF
2657
2658	!
2659	!-- (ECC) input check for emission read mode.
2660	!-- legacy : business as usual (everything read / set up at start of run)
2661	!-- new : emission based on timestamp, and for lod2 data is loaded on an hourly basis
2662
2663	!
2664	!-- (ECC) handler for emiss_read_legacy_mode
2665	!-- * emiss_read_legacy_mode is defaulted to TRUE
2666	!-- * if emiss_read_legacy_mode is TRUE and LOD is 0 or 1,
2667	!-- force emission_read_legacy_mode to TRUE (not yet implemented)
2668
2669	IF ( emiss_read_legacy_mode ) THEN !< notify legacy read mode
2670
2671	message_string = 'Legacy emission read mode activated' // &
2672	CHAR( 10 ) // ' ' // &
2673	'All emissions data will be loaded ' // &
2674	'prior to start of simulation'
2675	CALL message ( 'parin_chem', 'CM0465', 0, 0, 0, 6, 0 )
2676
2677	ELSE !< if new read mode selected
2678
2679	IF ( emiss_lod < 2 ) THEN !< check LOD compatibility
2680
2681	message_string = 'New emission read mode ' // &
2682	'currently unavailable for LODs 0 and 1.' // &
2683	CHAR( 10 ) // ' ' // &
2684	'Reverting to legacy emission read mode'
2685	CALL message ( 'parin_chem', 'CM0466', 0, 0, 0, 6, 0 )
2686
2687	emiss_read_legacy_mode = .TRUE.
2688
2689	ELSE !< notify new read mode
2690
2691	message_string = 'New emission read mode activated' // &
2692	CHAR( 10 ) // ' ' // &
2693	'LOD 2 emissions will be updated on-demand ' // &
2694	'according to indicated timestamps'
2695	CALL message ( 'parin_chem', 'CM0467', 0, 0, 0, 6, 0 )
2696
2697	ENDIF
2698
2699	ENDIF ! if emiss_read_legacy_mode
2700
2701
2702	ENDIF ! if emissions_anthropengic
2703
2704
2705	t_steps = my_steps
2706	!
2707	!-- Determine the number of user-defined profiles and append them to the standard data output
2708	!-- (data_output_pr)
2709	max_pr_cs_tmp = 0
2710	i = 1
2711
2712	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2713
2714	IF ( TRIM( data_output_pr(i)(1:3) ) == 'kc_' ) THEN
2715	max_pr_cs_tmp = max_pr_cs_tmp+1
2716	ENDIF
2717	i = i +1
2718	ENDDO
2719
2720	IF ( max_pr_cs_tmp > 0 ) THEN
2721	cs_pr_namelist_found = .TRUE.
2722	max_pr_cs = max_pr_cs_tmp
2723	ENDIF
2724	!
2725	!-- Set Solver Type
2726	IF(icntrl(3) == 0) THEN
2727	solver_type = 'rodas3' !Default
2728	ELSE IF(icntrl(3) == 1) THEN
2729	solver_type = 'ros2'
2730	ELSE IF(icntrl(3) == 2) THEN
2731	solver_type = 'ros3'
2732	ELSE IF(icntrl(3) == 3) THEN
2733	solver_type = 'ro4'
2734	ELSE IF(icntrl(3) == 4) THEN
2735	solver_type = 'rodas3'
2736	ELSE IF(icntrl(3) == 5) THEN
2737	solver_type = 'rodas4'
2738	ELSE IF(icntrl(3) == 6) THEN
2739	solver_type = 'Rang3'
2740	ELSE
2741	message_string = 'illegal Rosenbrock-solver type'
2742	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2743	END IF
2744
2745	!
2746	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2747	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM( solver_type )
2748	!kk Has to be changed to right calling sequence
2749	! IF(myid == 0) THEN
2750	! write(9,*) ' '
2751	! write(9,*) 'kpp setup '
2752	! write(9,*) ' '
2753	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM( solver_type )
2754	! write(9,*) ' '
2755	! write(9,*) ' Hstart = ',rcntrl(3)
2756	! write(9,*) ' FacMin = ',rcntrl(4)
2757	! write(9,*) ' FacMax = ',rcntrl(5)
2758	! write(9,*) ' '
2759	! IF(vl_dim > 1) THEN
2760	! write(9,*) ' Vector mode vektor length = ',vl_dim
2761	! ELSE
2762	! write(9,*) ' Scalar mode'
2763	! ENDIF
2764	! write(9,*) ' '
2765	! END IF
2766
2767	RETURN
2768
2769	END SUBROUTINE chem_parin
2770
2771
2772	!--------------------------------------------------------------------------------------------------!
2773	! Description:
2774	! ------------
2775	!> Call for all grid points
2776	!--------------------------------------------------------------------------------------------------!
2777	SUBROUTINE chem_actions( location )
2778
2779
2780	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2781
2782	SELECT CASE ( location )
2783
2784	CASE ( 'before_prognostic_equations' )
2785	!
2786	!-- Chemical reactions and deposition
2787	IF ( chem_gasphase_on ) THEN
2788	!
2789	!-- If required, calculate photolysis frequencies -
2790	!-- UNFINISHED: Why not before the intermediate timestep loop?
2791	IF ( intermediate_timestep_count == 1 ) THEN
2792	CALL photolysis_control
2793	ENDIF
2794
2795	ENDIF
2796
2797	CASE ( 'before_timestep' )
2798	!
2799	!-- Set array used to sum-up resolved scale fluxes to zero.
2800	IF ( ws_scheme_sca ) THEN
2801	sums_ws_l = 0.0_wp
2802	ENDIF
2803
2804	CASE DEFAULT
2805	CONTINUE
2806
2807	END SELECT
2808
2809	END SUBROUTINE chem_actions
2810
2811
2812	!--------------------------------------------------------------------------------------------------!
2813	! Description:
2814	! ------------
2815	!> Call for grid points i,j
2816	!--------------------------------------------------------------------------------------------------!
2817
2818	SUBROUTINE chem_actions_ij( i, j, location )
2819
2820	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2821
2822	INTEGER(iwp) :: dummy !< call location string
2823
2824	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2825	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2826
2827	IF ( air_chemistry ) dummy = i + j
2828
2829	SELECT CASE ( location )
2830
2831	CASE DEFAULT
2832	CONTINUE
2833
2834	END SELECT
2835
2836
2837	END SUBROUTINE chem_actions_ij
2838
2839
2840	!--------------------------------------------------------------------------------------------------!
2841	! Description:
2842	! ------------
2843	!> Call for all grid points
2844	!--------------------------------------------------------------------------------------------------!
2845	SUBROUTINE chem_non_advective_processes()
2846
2847
2848	INTEGER(iwp) :: i !<
2849	INTEGER(iwp) :: j !<
2850
2851	!
2852	!-- Calculation of chemical reactions and deposition.
2853	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2854
2855	IF ( chem_gasphase_on ) THEN
2856	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2857	!$OMP PARALLEL PRIVATE (i,j)
2858	!$OMP DO schedule(static,1)
2859	DO i = nxl, nxr
2860	DO j = nys, nyn
2861	CALL chem_integrate( i, j )
2862	ENDDO
2863	ENDDO
2864	!$OMP END PARALLEL
2865	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2866	ENDIF
2867
2868	IF ( deposition_dry ) THEN
2869	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2870	DO i = nxl, nxr
2871	DO j = nys, nyn
2872	CALL chem_depo( i, j )
2873	ENDDO
2874	ENDDO
2875	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2876	ENDIF
2877
2878	ENDIF
2879
2880
2881
2882	END SUBROUTINE chem_non_advective_processes
2883
2884
2885	!--------------------------------------------------------------------------------------------------!
2886	! Description:
2887	! ------------
2888	!> Call for grid points i,j
2889	!--------------------------------------------------------------------------------------------------!
2890	SUBROUTINE chem_non_advective_processes_ij( i, j )
2891
2892
2893	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2894	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2895
2896	!
2897	!-- Calculation of chemical reactions and deposition.
2898	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2899
2900	IF ( chem_gasphase_on ) THEN
2901	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2902	CALL chem_integrate( i, j )
2903	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2904	ENDIF
2905
2906	IF ( deposition_dry ) THEN
2907	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2908	CALL chem_depo( i, j )
2909	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2910	ENDIF
2911
2912	ENDIF
2913
2914
2915
2916	END SUBROUTINE chem_non_advective_processes_ij
2917
2918	!--------------------------------------------------------------------------------------------------!
2919	! Description:
2920	! ------------
2921	!> routine for exchange horiz of chemical quantities
2922	!--------------------------------------------------------------------------------------------------!
2923	SUBROUTINE chem_exchange_horiz_bounds
2924
2925	USE exchange_horiz_mod, &
2926	ONLY: exchange_horiz
2927
2928	INTEGER(iwp) :: lsp !<
2929
2930	!
2931	!-- Loop over chemical species
2932	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'start' )
2933	DO lsp = 1, nvar
2934	CALL exchange_horiz( chem_species(lsp)%conc, nbgp, &
2935	alternative_communicator = communicator_chem )
2936	ENDDO
2937
2938	CALL chem_boundary_conditions( horizontal_conditions_only = .TRUE. )
2939
2940	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'stop' )
2941
2942
2943	END SUBROUTINE chem_exchange_horiz_bounds
2944
2945
2946	!--------------------------------------------------------------------------------------------------!
2947	! Description:
2948	! ------------
2949	!> Subroutine calculating prognostic equations for chemical species (vector-optimized).
2950	!> Routine is called separately for each chemical species over a loop from prognostic_equations.
2951	!--------------------------------------------------------------------------------------------------!
2952	SUBROUTINE chem_prognostic_equations()
2953
2954
2955	INTEGER :: i !< running index
2956	INTEGER :: j !< running index
2957	INTEGER :: k !< running index
2958
2959	INTEGER(iwp) :: ilsp !<
2960
2961
2962	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'start' )
2963
2964	DO ilsp = 1, nvar
2965	!
2966	!-- Tendency terms for chemical species
2967	tend = 0.0_wp
2968	!
2969	!-- Advection terms
2970	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2971	IF ( ws_scheme_sca ) THEN
2972	sums_wschs_ws_l(nzb:,0:) => sums_ws_l(:,:,ilsp)
2973	CALL advec_s_ws( cs_advc_flags_s, chem_species(ilsp)%conc, 'kc', &
2974	bc_dirichlet_cs_l .OR. bc_radiation_cs_l, &
2975	bc_dirichlet_cs_n .OR. bc_radiation_cs_n, &
2976	bc_dirichlet_cs_r .OR. bc_radiation_cs_r, &
2977	bc_dirichlet_cs_s .OR. bc_radiation_cs_s )
2978	ELSE
2979	CALL advec_s_pw( chem_species(ilsp)%conc )
2980	ENDIF
2981	ELSE
2982	CALL advec_s_up( chem_species(ilsp)%conc )
2983	ENDIF
2984	!
2985	!-- Diffusion terms (the last three arguments are zero)
2986	CALL diffusion_s( chem_species(ilsp)%conc, &
2987	surf_def_h(0)%cssws(ilsp,:), &
2988	surf_def_h(1)%cssws(ilsp,:), &
2989	surf_def_h(2)%cssws(ilsp,:), &
2990	surf_lsm_h%cssws(ilsp,:), &
2991	surf_usm_h%cssws(ilsp,:), &
2992	surf_def_v(0)%cssws(ilsp,:), &
2993	surf_def_v(1)%cssws(ilsp,:), &
2994	surf_def_v(2)%cssws(ilsp,:), &
2995	surf_def_v(3)%cssws(ilsp,:), &
2996	surf_lsm_v(0)%cssws(ilsp,:), &
2997	surf_lsm_v(1)%cssws(ilsp,:), &
2998	surf_lsm_v(2)%cssws(ilsp,:), &
2999	surf_lsm_v(3)%cssws(ilsp,:), &
3000	surf_usm_v(0)%cssws(ilsp,:), &
3001	surf_usm_v(1)%cssws(ilsp,:), &
3002	surf_usm_v(2)%cssws(ilsp,:), &
3003	surf_usm_v(3)%cssws(ilsp,:) )
3004	!
3005	!-- Prognostic equation for chemical species
3006	DO i = nxl, nxr
3007	DO j = nys, nyn
3008	!following directive is required to vectorize on Intel19
3009	!DIR$ IVDEP
3010	DO k = nzb+1, nzt
3011	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) &
3012	+ ( dt_3d * &
3013	( tsc(2) * tend(k,j,i) &
3014	+ tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) &
3015	) &
3016	- tsc(5) * rdf_sc(k) &
3017	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
3018	) &
3019	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
3020
3021	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
3022	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i)
3023	ENDIF
3024	ENDDO
3025	ENDDO
3026	ENDDO
3027	!
3028	!-- Calculate tendencies for the next Runge-Kutta step
3029	IF ( timestep_scheme(1:5) == 'runge' ) THEN
3030	IF ( intermediate_timestep_count == 1 ) THEN
3031	DO i = nxl, nxr
3032	DO j = nys, nyn
3033	DO k = nzb+1, nzt
3034	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
3035	ENDDO
3036	ENDDO
3037	ENDDO
3038	ELSEIF ( intermediate_timestep_count < &
3039	intermediate_timestep_count_max ) THEN
3040	DO i = nxl, nxr
3041	DO j = nys, nyn
3042	DO k = nzb+1, nzt
3043	chem_species(ilsp)%tconc_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
3044	+ 5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
3045	ENDDO
3046	ENDDO
3047	ENDDO
3048	ENDIF
3049	ENDIF
3050
3051	ENDDO
3052
3053	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'stop' )
3054
3055	END SUBROUTINE chem_prognostic_equations
3056
3057
3058	!--------------------------------------------------------------------------------------------------!
3059	! Description:
3060	! ------------
3061	!> Subroutine calculating prognostic equations for chemical species (cache-optimized).
3062	!> Routine is called separately for each chemical species over a loop from prognostic_equations.
3063	!--------------------------------------------------------------------------------------------------!
3064	SUBROUTINE chem_prognostic_equations_ij( i, j, i_omp_start, tn )
3065
3066
3067	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn
3068
3069	INTEGER(iwp) :: ilsp
3070	!
3071	!-- local variables
3072
3073	INTEGER :: k
3074
3075	DO ilsp = 1, nvar
3076	!
3077	!-- Tendency-terms for chem spcs.
3078	tend(:,j,i) = 0.0_wp
3079	!
3080	!-- Advection terms
3081	IF ( timestep_scheme(1:5) == 'runge' ) THEN
3082	IF ( ws_scheme_sca ) THEN
3083	sums_wschs_ws_l(nzb:,0:) => sums_ws_l(nzb:nzt+1,0:threads_per_task-1,ilsp)
3084	CALL advec_s_ws( cs_advc_flags_s, &
3085	i, &
3086	j, &
3087	chem_species(ilsp)%conc, &
3088	'kc', &
3089	chem_species(ilsp)%flux_s_cs, &
3090	chem_species(ilsp)%diss_s_cs, &
3091	chem_species(ilsp)%flux_l_cs, &
3092	chem_species(ilsp)%diss_l_cs, &
3093	i_omp_start, &
3094	tn, &
3095	bc_dirichlet_cs_l .OR. bc_radiation_cs_l, &
3096	bc_dirichlet_cs_n .OR. bc_radiation_cs_n, &
3097	bc_dirichlet_cs_r .OR. bc_radiation_cs_r, &
3098	bc_dirichlet_cs_s .OR. bc_radiation_cs_s, &
3099	monotonic_limiter_z )
3100	ELSE
3101	CALL advec_s_pw( i, j, chem_species(ilsp)%conc )
3102	ENDIF
3103	ELSE
3104	CALL advec_s_up( i, j, chem_species(ilsp)%conc )
3105	ENDIF
3106	!
3107	!-- Diffusion terms (the last three arguments are zero)
3108	CALL diffusion_s( i, j, chem_species(ilsp)%conc, &
3109	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
3110	surf_def_h(2)%cssws(ilsp,:), &
3111	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
3112	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
3113	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
3114	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
3115	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
3116	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
3117	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
3118	!
3119	!-- Prognostic equation for chem spcs
3120	DO k = nzb+1, nzt
3121	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) + ( dt_3d * &
3122	( tsc(2) * tend(k,j,i) + &
3123	tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) ) &
3124	- tsc(5) * rdf_sc(k) &
3125	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
3126	) &
3127	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) &
3128	)
3129
3130	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
3131	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i) !FKS6
3132	ENDIF
3133	ENDDO
3134	!
3135	!-- Calculate tendencies for the next Runge-Kutta step
3136	IF ( timestep_scheme(1:5) == 'runge' ) THEN
3137	IF ( intermediate_timestep_count == 1 ) THEN
3138	DO k = nzb+1, nzt
3139	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
3140	ENDDO
3141	ELSEIF ( intermediate_timestep_count < &
3142	intermediate_timestep_count_max ) THEN
3143	DO k = nzb+1, nzt
3144	chem_species(ilsp)%tconc_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
3145	5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
3146	ENDDO
3147	ENDIF
3148	ENDIF
3149
3150	ENDDO
3151
3152	END SUBROUTINE chem_prognostic_equations_ij
3153
3154
3155	!--------------------------------------------------------------------------------------------------!
3156	! Description:
3157	! ------------
3158	!> Read module-specific local restart data arrays (Fortran binary format).
3159	!--------------------------------------------------------------------------------------------------!
3160	SUBROUTINE chem_rrd_local_ftn( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, nxr_on_file, nynf, nync, &
3161	nyn_on_file, nysf, nysc, nys_on_file, tmp_3d, found )
3162
3163	USE control_parameters
3164
3165	INTEGER(iwp) :: k !<
3166	INTEGER(iwp) :: lsp !<
3167	INTEGER(iwp) :: nxlc !<
3168	INTEGER(iwp) :: nxlf !<
3169	INTEGER(iwp) :: nxl_on_file !<
3170	INTEGER(iwp) :: nxrc !<
3171	INTEGER(iwp) :: nxrf !<
3172	INTEGER(iwp) :: nxr_on_file !<
3173	INTEGER(iwp) :: nync !<
3174	INTEGER(iwp) :: nynf !<
3175	INTEGER(iwp) :: nyn_on_file !<
3176	INTEGER(iwp) :: nysc !<
3177	INTEGER(iwp) :: nysf !<
3178	INTEGER(iwp) :: nys_on_file !<
3179
3180	LOGICAL, INTENT(OUT) :: found
3181
3182	REAL(wp), DIMENSION(nzb:nzt+1,nys_on_file-nbgp:nyn_on_file+nbgp,nxl_on_file-nbgp:nxr_on_file+nbgp) &
3183	:: tmp_3d !< 3D array to temp store data
3184
3185
3186	found = .FALSE.
3187
3188
3189	IF ( ALLOCATED( chem_species ) ) THEN
3190
3191	DO lsp = 1, nspec
3192
3193	IF ( restart_string(1:length) == TRIM( chem_species(lsp)%name) ) THEN
3194
3195	IF ( k == 1 ) READ ( 13 ) tmp_3d
3196	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp,nxlc-nbgp:nxrc+nbgp) = &
3197	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
3198	found = .TRUE.
3199
3200	ELSEIF (restart_string(1:length) == TRIM( chem_species(lsp)%name ) // '_av' ) THEN
3201
3202	IF ( .NOT. ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
3203	ALLOCATE( chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg ) )
3204	ENDIF
3205	IF ( k == 1 ) READ ( 13 ) tmp_3d
3206	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp,nxlc-nbgp:nxrc+nbgp) = &
3207	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
3208	found = .TRUE.
3209
3210	ENDIF
3211
3212	ENDDO
3213
3214	ENDIF
3215
3216	END SUBROUTINE chem_rrd_local_ftn
3217
3218
3219	!--------------------------------------------------------------------------------------------------!
3220	! Description:
3221	! ------------
3222	!> Read module-specific local restart data arrays (Fortran binary format).
3223	!--------------------------------------------------------------------------------------------------!
3224	SUBROUTINE chem_rrd_local_mpi
3225
3226	IMPLICIT NONE
3227
3228	INTEGER(iwp) :: lsp !<
3229
3230	LOGICAL :: array_found !<
3231
3232
3233	DO lsp = 1, nspec
3234
3235	CALL rrd_mpi_io( TRIM( chem_species(lsp)%name ), chem_species(lsp)%conc )
3236
3237	CALL rd_mpi_io_check_array( TRIM( chem_species(lsp)%name )//'_av' , found = array_found )
3238	IF ( array_found ) THEN
3239	IF ( .NOT. ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
3240	ALLOCATE( chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
3241	ENDIF
3242	CALL rrd_mpi_io( TRIM( chem_species(lsp)%name )//'_av', chem_species(lsp)%conc_av )
3243	ENDIF
3244
3245	ENDDO
3246
3247	END SUBROUTINE chem_rrd_local_mpi
3248
3249
3250	!--------------------------------------------------------------------------------------------------!
3251	!> Description:
3252	!> Calculation of horizontally averaged profiles
3253	!> This routine is called for every statistic region (sr) defined by the user,
3254	!> but at least for the region "total domain" (sr=0).
3255	!> quantities.
3256	!--------------------------------------------------------------------------------------------------!
3257	SUBROUTINE chem_statistics( mode, sr, tn )
3258
3259
3260	USE arrays_3d
3261
3262	USE statistics
3263
3264
3265	CHARACTER (LEN=*) :: mode !<
3266
3267	INTEGER(iwp) :: i !< running index on x-axis
3268	INTEGER(iwp) :: j !< running index on y-axis
3269	INTEGER(iwp) :: k !< vertical index counter
3270	INTEGER(iwp) :: lpr !< running index chem spcs
3271	INTEGER(iwp) :: m !< running index for surface elements
3272	INTEGER(iwp) :: sr !< statistical region
3273	INTEGER(iwp) :: surf_e !< end surface index
3274	INTEGER(iwp) :: surf_s !< start surface index
3275	INTEGER(iwp) :: tn !< thread number
3276
3277	REAL(wp) :: flag !< topography masking flag
3278	REAL(wp), DIMENSION(nzb:nzt+1,0:threads_per_task-1) :: sums_tmp !< temporary array used to sum-up profiles
3279
3280	IF ( mode == 'profiles' ) THEN
3281	!
3282	!-- Sum-up profiles for the species
3283	tn = 0
3284	!$OMP PARALLEL PRIVATE( i, j, k, tn, lpr, sums_tmp )
3285	!$ tn = omp_get_thread_num()
3286	!$OMP DO
3287	DO lpr = 1, cs_pr_count_sp
3288	sums_tmp(:,tn) = 0.0_wp
3289	DO i = nxl, nxr
3290	DO j = nys, nyn
3291	DO k = nzb, nzt+1
3292	sums_tmp(k,tn) = sums_tmp(k,tn) + &
3293	chem_species(cs_pr_index_sp(lpr))%conc(k,j,i) * &
3294	rmask(j,i,sr) * &
3295	MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 22 ) )
3296	ENDDO
3297	ENDDO
3298	ENDDO
3299	sums_l(nzb:nzt+1,hom_index_spec(lpr),tn) = sums_tmp(nzb:nzt+1,tn)
3300	ENDDO
3301	!
3302	!-- Sum-up profiles for vertical fluxes of the the species. Note, in case of WS5 scheme the
3303	!-- profiles of resolved-scale fluxes have been already summed-up, while resolved-scale fluxes
3304	!-- need to be calculated in case of PW scheme.
3305	!-- For summation employ a temporary array.
3306	!$OMP PARALLEL PRIVATE( i, j, k, tn, lpr, sums_tmp, flag )
3307	!$ tn = omp_get_thread_num()
3308	!$OMP DO
3309	DO lpr = 1, cs_pr_count_fl_sgs
3310	sums_tmp(:,tn) = 0.0_wp
3311	DO i = nxl, nxr
3312	DO j = nys, nyn
3313	DO k = nzb, nzt
3314	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 23 ) ) * &
3315	MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 9 ) )
3316	sums_tmp(k,tn) = sums_tmp(k,tn) - &
3317	0.5_wp * ( kh(k,j,i) + kh(k+1,j,i) ) &
3318	* ( chem_species(cs_pr_index_fl_sgs(lpr))%conc(k+1,j,i) - &
3319	chem_species(cs_pr_index_fl_sgs(lpr))%conc(k,j,i) ) * &
3320	ddzu(k+1) * rmask(j,i,sr) * flag
3321	ENDDO
3322	!
3323	!-- Add surface fluxes
3324	surf_s = surf_def_h(0)%start_index(j,i)
3325	surf_e = surf_def_h(0)%end_index(j,i)
3326	DO m = surf_s, surf_e
3327	k = surf_def_h(0)%k(m) + surf_def_h(0)%koff
3328	sums_tmp(k,tn) = sums_tmp(k,tn) + surf_def_h(0)%cssws(cs_pr_index_fl_sgs(lpr),m)
3329	ENDDO
3330	surf_s = surf_def_h(1)%start_index(j,i)
3331	surf_e = surf_def_h(1)%end_index(j,i)
3332	DO m = surf_s, surf_e
3333	k = surf_def_h(1)%k(m) + surf_def_h(1)%koff
3334	sums_tmp(k,tn) = sums_tmp(k,tn) + surf_def_h(1)%cssws(cs_pr_index_fl_sgs(lpr),m)
3335	ENDDO
3336	surf_s = surf_lsm_h%start_index(j,i)
3337	surf_e = surf_lsm_h%end_index(j,i)
3338	DO m = surf_s, surf_e
3339	k = surf_lsm_h%k(m) + surf_lsm_h%koff
3340	sums_tmp(k,tn) = sums_tmp(k,tn) + surf_lsm_h%cssws(cs_pr_index_fl_sgs(lpr),m)
3341	ENDDO
3342	surf_s = surf_usm_h%start_index(j,i)
3343	surf_e = surf_usm_h%end_index(j,i)
3344	DO m = surf_s, surf_e
3345	k = surf_usm_h%k(m) + surf_usm_h%koff
3346	sums_tmp(k,tn) = sums_tmp(k,tn) + surf_usm_h%cssws(cs_pr_index_fl_sgs(lpr),m)
3347	ENDDO
3348	ENDDO
3349	ENDDO
3350	sums_l(nzb:nzt+1,hom_index_fl_sgs(lpr),tn) = sums_tmp(nzb:nzt+1,tn)
3351	ENDDO
3352	!
3353	!-- Resolved-scale fluxes from the WS5 scheme
3354	IF ( ws_scheme_sca ) THEN
3355	!$OMP PARALLEL PRIVATE( tn, lpr )
3356	!$ tn = omp_get_thread_num()
3357	!$OMP DO
3358	DO lpr = 1, cs_pr_count_fl_res
3359	sums_l(nzb:nzt+1,hom_index_fl_res(lpr),tn) = &
3360	sums_ws_l(nzb:nzt+1,tn,cs_pr_index_fl_res(lpr))
3361	ENDDO
3362	ENDIF
3363
3364	ELSEIF ( mode == 'time_series' ) THEN
3365	! @todo
3366	ENDIF
3367
3368	END SUBROUTINE chem_statistics
3369
3370
3371	!--------------------------------------------------------------------------------------------------!
3372	! Description:
3373	! ------------
3374	!> Subroutine for swapping of timelevels for chemical species called out from subroutine
3375	!> swap_timelevel
3376	!--------------------------------------------------------------------------------------------------!
3377
3378
3379	SUBROUTINE chem_swap_timelevel( level )
3380
3381
3382	INTEGER(iwp), INTENT(IN) :: level
3383	!
3384	!-- Local variables
3385	INTEGER(iwp) :: lsp
3386
3387
3388	IF ( level == 0 ) THEN
3389	DO lsp=1, nvar
3390	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3391	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3392	ENDDO
3393	ELSE
3394	DO lsp=1, nvar
3395	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3396	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3397	ENDDO
3398	ENDIF
3399
3400	RETURN
3401	END SUBROUTINE chem_swap_timelevel
3402
3403
3404	!--------------------------------------------------------------------------------------------------!
3405	! Description:
3406	! ------------
3407	!> Subroutine to write restart data for chemistry model
3408	!--------------------------------------------------------------------------------------------------!
3409	SUBROUTINE chem_wrd_local
3410
3411
3412	INTEGER(iwp) :: lsp !< running index for chem spcs.
3413
3414	IF ( TRIM( restart_data_format_output ) == 'fortran_binary' ) THEN
3415
3416	DO lsp = 1, nspec
3417	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
3418	WRITE ( 14 ) chem_species(lsp)%conc
3419	IF ( ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
3420	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
3421	WRITE ( 14 ) chem_species(lsp)%conc_av
3422	ENDIF
3423	ENDDO
3424
3425	ELSEIF ( restart_data_format_output(1:3) == 'mpi' ) THEN
3426
3427	DO lsp = 1, nspec
3428	CALL wrd_mpi_io( TRIM( chem_species(lsp)%name ), chem_species(lsp)%conc )
3429	IF ( ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
3430	CALL wrd_mpi_io( TRIM( chem_species(lsp)%name ) // '_av', chem_species(lsp)%conc_av )
3431	ENDIF
3432	ENDDO
3433
3434	ENDIF
3435
3436	END SUBROUTINE chem_wrd_local
3437
3438
3439	!--------------------------------------------------------------------------------------------------!
3440	! Description:
3441	! ------------
3442	!> Subroutine to calculate the deposition of gases and PMs. For now deposition only takes place on
3443	!> lsm and usm horizontal surfaces. Default surfaces are NOT considered. The deposition of particles
3444	!> is derived following Zhang et al., 2001, gases are deposited using the DEPAC module
3445	!> (van Zanten et al., 2010).
3446	!>
3447	!> @TODO: Consider deposition on vertical surfaces
3448	!> @TODO: Consider overlaying horizontal surfaces
3449	!> @TODO: Consider resolved vegetation
3450	!> @TODO: Check error messages
3451	!--------------------------------------------------------------------------------------------------!
3452	SUBROUTINE chem_depo( i, j )
3453
3454	USE control_parameters, &
3455	ONLY: dt_3d, intermediate_timestep_count, latitude, time_since_reference_point
3456
3457	USE arrays_3d, &
3458	ONLY: dzw, rho_air_zw
3459
3460	USE palm_date_time_mod, &
3461	ONLY: get_date_time
3462
3463	USE surface_mod, &
3464	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, surf_type, surf_usm_h
3465
3466	USE radiation_model_mod, &
3467	ONLY: cos_zenith
3468
3469
3470	INTEGER(iwp) :: day_of_year !< current day of the year
3471	INTEGER(iwp), INTENT(IN) :: i
3472	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
3473	INTEGER(iwp), INTENT(IN) :: j
3474	INTEGER(iwp) :: k !< matching k to surface m at i,j
3475	INTEGER(iwp) :: lsp !< running index for chem spcs.
3476	INTEGER(iwp) :: luv_palm !< index of PALM LSM vegetation_type at current
3477	!< surface element
3478	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current
3479	!< surface element
3480	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current
3481	!< surface element
3482	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current
3483	!< surface element
3484	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current
3485	!< surface element
3486	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface
3487	!< element
3488	INTEGER(iwp) :: luv_dep !< matching DEPAC LU to luv_palm
3489	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
3490	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
3491	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
3492	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
3493	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
3494	INTEGER(iwp) :: m !< index for horizontal surfaces
3495	INTEGER(iwp) :: pspec !< running index
3496	!
3497	!-- Vegetation !< Assign PALM classes to DEPAC land
3498	!< use classes
3499	INTEGER(iwp) :: ind_luv_user = 0 !< ERROR as no class given in PALM
3500	INTEGER(iwp) :: ind_luv_b_soil = 1 !< assigned to ilu_desert
3501	INTEGER(iwp) :: ind_luv_mixed_crops = 2 !< assigned to ilu_arable
3502	INTEGER(iwp) :: ind_luv_s_grass = 3 !< assigned to ilu_grass
3503	INTEGER(iwp) :: ind_luv_ev_needle_trees = 4 !< assigned to ilu_coniferous_forest
3504	INTEGER(iwp) :: ind_luv_de_needle_trees = 5 !< assigned to ilu_coniferous_forest
3505	INTEGER(iwp) :: ind_luv_ev_broad_trees = 6 !< assigned to ilu_tropical_forest
3506	INTEGER(iwp) :: ind_luv_de_broad_trees = 7 !< assigned to ilu_deciduous_forest
3507	INTEGER(iwp) :: ind_luv_t_grass = 8 !< assigned to ilu_grass
3508	INTEGER(iwp) :: ind_luv_desert = 9 !< assigned to ilu_desert
3509	INTEGER(iwp) :: ind_luv_tundra = 10 !< assigned to ilu_other
3510	INTEGER(iwp) :: ind_luv_irr_crops = 11 !< assigned to ilu_arable
3511	INTEGER(iwp) :: ind_luv_semidesert = 12 !< assigned to ilu_other
3512	INTEGER(iwp) :: ind_luv_ice = 13 !< assigned to ilu_ice
3513	INTEGER(iwp) :: ind_luv_marsh = 14 !< assigned to ilu_other
3514	INTEGER(iwp) :: ind_luv_ev_shrubs = 15 !< assigned to ilu_mediterrean_scrub
3515	INTEGER(iwp) :: ind_luv_de_shrubs = 16 !< assigned to ilu_mediterrean_scrub
3516	INTEGER(iwp) :: ind_luv_mixed_forest = 17 !< assigned to ilu_coniferous_forest(ave(decid+conif))
3517	INTEGER(iwp) :: ind_luv_intrup_forest = 18 !< assigned to ilu_other (ave(other+decid))
3518	!
3519	!-- Water
3520	INTEGER(iwp) :: ind_luw_user = 0 !< ERROR as no class given in PALM
3521	INTEGER(iwp) :: ind_luw_lake = 1 !< assigned to ilu_water_inland
3522	INTEGER(iwp) :: ind_luw_river = 2 !< assigned to ilu_water_inland
3523	INTEGER(iwp) :: ind_luw_ocean = 3 !< assigned to ilu_water_sea
3524	INTEGER(iwp) :: ind_luw_pond = 4 !< assigned to ilu_water_inland
3525	INTEGER(iwp) :: ind_luw_fountain = 5 !< assigned to ilu_water_inland
3526	!
3527	!-- Pavement
3528	INTEGER(iwp) :: ind_lup_user = 0 !< ERROR as no class given in PALM
3529	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< assigned to ilu_desert
3530	INTEGER(iwp) :: ind_lup_asph = 2 !< assigned to ilu_desert
3531	INTEGER(iwp) :: ind_lup_conc = 3 !< assigned to ilu_desert
3532	INTEGER(iwp) :: ind_lup_sett = 4 !< assigned to ilu_desert
3533	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< assigned to ilu_desert
3534	INTEGER(iwp) :: ind_lup_cobblest = 6 !< assigned to ilu_desert
3535	INTEGER(iwp) :: ind_lup_metal = 7 !< assigned to ilu_desert
3536	INTEGER(iwp) :: ind_lup_wood = 8 !< assigned to ilu_desert
3537	INTEGER(iwp) :: ind_lup_gravel = 9 !< assigned to ilu_desert
3538	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< assigned to ilu_desert
3539	INTEGER(iwp) :: ind_lup_pebblest = 11 !< assigned to ilu_desert
3540	INTEGER(iwp) :: ind_lup_woodchips = 12 !< assigned to ilu_desert
3541	INTEGER(iwp) :: ind_lup_tartan = 13 !< assigned to ilu_desert
3542	INTEGER(iwp) :: ind_lup_art_turf = 14 !< assigned to ilu_desert
3543	INTEGER(iwp) :: ind_lup_clay = 15 !< assigned to ilu_desert
3544	!
3545	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
3546	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
3547	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
3548	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
3549	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
3550	INTEGER(iwp) :: part_type !< index for particle type (PM10 or PM25) in particle_pars
3551
3552
3553	REAL(wp) :: conc_ijk_ugm3 !< concentration at i, j, k in ug/m3
3554	REAL(wp) :: dens !< density at layer k at i,j
3555	REAL(wp) :: dh !< vertical grid size
3556	REAL(wp) :: diffusivity !< diffusivity
3557	REAL(wp) :: dt_chem !< length of chem time step
3558	REAL(wp) :: dt_dh !< dt_chem/dh
3559	REAL(wp) :: inv_dh !< inverse of vertical grid size
3560	REAL(wp) :: lai !< leaf area index at current surface element
3561	REAL(wp) :: ppm2ugm3 !< conversion factor from ppm to ug/m3
3562	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
3563	REAL(wp) :: r_aero_surf !< aerodynamic resistance (s/m) at current surface element
3564	REAL(wp) :: rb !< quasi-laminar boundary layer resistance (s/m)
3565	REAL(wp) :: rc_tot !< total canopy resistance (s/m)
3566	REAL(wp) :: rh_surf !< relative humidity at current surface element
3567	REAL(wp) :: rs !< Sedimentaion resistance (s/m)
3568	REAL(wp) :: sai !< surface area index at current surface element assumed to be
3569	!< lai + 1
3570	REAL(wp) :: slinnfac
3571	REAL(wp) :: solar_rad !< solar radiation, direct and diffuse, at current surface
3572	!< element
3573	REAL(wp) :: temp_tmp !< temperatur at i,j,k
3574	REAL(wp) :: ts !< surface temperatur in degrees celsius
3575	REAL(wp) :: ustar_surf !< ustar at current surface element
3576	REAL(wp) :: vd_lu !< deposition velocity (m/s)
3577	REAL(wp) :: visc !< Viscosity
3578	REAL(wp) :: vs !< Sedimentation velocity
3579	REAL(wp) :: z0h_surf !< roughness length for heat at current surface element
3580
3581	REAL(wp), DIMENSION(nspec) :: bud !< overall budget at current surface element
3582	REAL(wp), DIMENSION(nspec) :: bud_lud !< budget for USM windows at current surface element
3583	REAL(wp), DIMENSION(nspec) :: bud_lug !< budget for USM green surfaces at current surface
3584	!< element
3585	REAL(wp), DIMENSION(nspec) :: bud_lup !< budget for LSM pavement type at current surface
3586	!< element
3587	REAL(wp), DIMENSION(nspec) :: bud_luu !< budget for USM walls/roofs at current surface
3588	!< element
3589	REAL(wp), DIMENSION(nspec) :: bud_luv !< budget for LSM vegetation type at current surface
3590	!< element
3591	REAL(wp), DIMENSION(nspec) :: bud_luw !< budget for LSM water type at current surface
3592	!< element
3593	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3), for now kept to
3594	!< zero for all species!
3595	REAL(wp), DIMENSION(nspec) :: conc_ijk !< concentration at i,j,k
3596
3597
3598	!
3599	!-- Particle parameters (PM10 (1), PM25 (2)) partsize (diameter in m), rhopart (density in kg/m3),
3600	!-- slipcor (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
3601	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
3602	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
3603	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
3604	/), (/ 3, 2 /) )
3605
3606	LOGICAL :: match_lsm !< flag indicating natural-type surface
3607	LOGICAL :: match_usm !< flag indicating urban-type surface
3608
3609	!
3610	!-- List of names of possible tracers
3611	CHARACTER(LEN=*), PARAMETER :: pspecnames(nposp) = (/ &
3612	'NO2 ', & !< NO2
3613	'NO ', & !< NO
3614	'O3 ', & !< O3
3615	'CO ', & !< CO
3616	'form ', & !< FORM
3617	'ald ', & !< ALD
3618	'pan ', & !< PAN
3619	'mgly ', & !< MGLY
3620	'par ', & !< PAR
3621	'ole ', & !< OLE
3622	'eth ', & !< ETH
3623	'tol ', & !< TOL
3624	'cres ', & !< CRES
3625	'xyl ', & !< XYL
3626	'SO4a_f ', & !< SO4a_f
3627	'SO2 ', & !< SO2
3628	'HNO2 ', & !< HNO2
3629	'CH4 ', & !< CH4
3630	'NH3 ', & !< NH3
3631	'NO3 ', & !< NO3
3632	'OH ', & !< OH
3633	'HO2 ', & !< HO2
3634	'N2O5 ', & !< N2O5
3635	'SO4a_c ', & !< SO4a_c
3636	'NH4a_f ', & !< NH4a_f
3637	'NO3a_f ', & !< NO3a_f
3638	'NO3a_c ', & !< NO3a_c
3639	'C2O3 ', & !< C2O3
3640	'XO2 ', & !< XO2
3641	'XO2N ', & !< XO2N
3642	'cro ', & !< CRO
3643	'HNO3 ', & !< HNO3
3644	'H2O2 ', & !< H2O2
3645	'iso ', & !< ISO
3646	'ispd ', & !< ISPD
3647	'to2 ', & !< TO2
3648	'open ', & !< OPEN
3649	'terp ', & !< TERP
3650	'ec_f ', & !< EC_f
3651	'ec_c ', & !< EC_c
3652	'pom_f ', & !< POM_f
3653	'pom_c ', & !< POM_c
3654	'ppm_f ', & !< PPM_f
3655	'ppm_c ', & !< PPM_c
3656	'na_ff ', & !< Na_ff
3657	'na_f ', & !< Na_f
3658	'na_c ', & !< Na_c
3659	'na_cc ', & !< Na_cc
3660	'na_ccc ', & !< Na_ccc
3661	'dust_ff ', & !< dust_ff
3662	'dust_f ', & !< dust_f
3663	'dust_c ', & !< dust_c
3664	'dust_cc ', & !< dust_cc
3665	'dust_ccc ', & !< dust_ccc
3666	'tpm10 ', & !< tpm10
3667	'tpm25 ', & !< tpm25
3668	'tss ', & !< tss
3669	'tdust ', & !< tdust
3670	'tc ', & !< tc
3671	'tcg ', & !< tcg
3672	'tsoa ', & !< tsoa
3673	'tnmvoc ', & !< tnmvoc
3674	'SOxa ', & !< SOxa
3675	'NOya ', & !< NOya
3676	'NHxa ', & !< NHxa
3677	'NO2_obs ', & !< NO2_obs
3678	'tpm10_biascorr', & !< tpm10_biascorr
3679	'tpm25_biascorr', & !< tpm25_biascorr
3680	'O3_biascorr ' /) !< o3_biascorr
3681	!
3682	!-- Tracer mole mass:
3683	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3684	xm_O * 2 + xm_N, & !< NO2
3685	xm_O + xm_N, & !< NO
3686	xm_O * 3, & !< O3
3687	xm_C + xm_O, & !< CO
3688	xm_H * 2 + xm_C + xm_O, & !< FORM
3689	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3690	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3691	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3692	xm_H * 3 + xm_C, & !< PAR
3693	xm_H * 3 + xm_C * 2, & !< OLE
3694	xm_H * 4 + xm_C * 2, & !< ETH
3695	xm_H * 8 + xm_C * 7, & !< TOL
3696	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3697	xm_H * 10 + xm_C * 8, & !< XYL
3698	xm_S + xm_O * 4, & !< SO4a_f
3699	xm_S + xm_O * 2, & !< SO2
3700	xm_H + xm_O * 2 + xm_N, & !< HNO2
3701	xm_H * 4 + xm_C, & !< CH4
3702	xm_H * 3 + xm_N, & !< NH3
3703	xm_O * 3 + xm_N, & !< NO3
3704	xm_H + xm_O, & !< OH
3705	xm_H + xm_O * 2, & !< HO2
3706	xm_O * 5 + xm_N * 2, & !< N2O5
3707	xm_S + xm_O * 4, & !< SO4a_c
3708	xm_H * 4 + xm_N, & !< NH4a_f
3709	xm_O * 3 + xm_N, & !< NO3a_f
3710	xm_O * 3 + xm_N, & !< NO3a_c
3711	xm_C * 2 + xm_O * 3, & !< C2O3
3712	xm_dummy, & !< XO2
3713	xm_dummy, & !< XO2N
3714	xm_dummy, & !< CRO
3715	xm_H + xm_O * 3 + xm_N, & !< HNO3
3716	xm_H * 2 + xm_O * 2, & !< H2O2
3717	xm_H * 8 + xm_C * 5, & !< ISO
3718	xm_dummy, & !< ISPD
3719	xm_dummy, & !< TO2
3720	xm_dummy, & !< OPEN
3721	xm_H * 16 + xm_C * 10, & !< TERP
3722	xm_dummy, & !< EC_f
3723	xm_dummy, & !< EC_c
3724	xm_dummy, & !< POM_f
3725	xm_dummy, & !< POM_c
3726	xm_dummy, & !< PPM_f
3727	xm_dummy, & !< PPM_c
3728	xm_Na, & !< Na_ff
3729	xm_Na, & !< Na_f
3730	xm_Na, & !< Na_c
3731	xm_Na, & !< Na_cc
3732	xm_Na, & !< Na_ccc
3733	xm_dummy, & !< dust_ff
3734	xm_dummy, & !< dust_f
3735	xm_dummy, & !< dust_c
3736	xm_dummy, & !< dust_cc
3737	xm_dummy, & !< dust_ccc
3738	xm_dummy, & !< tpm10
3739	xm_dummy, & !< tpm25
3740	xm_dummy, & !< tss
3741	xm_dummy, & !< tdust
3742	xm_dummy, & !< tc
3743	xm_dummy, & !< tcg
3744	xm_dummy, & !< tsoa
3745	xm_dummy, & !< tnmvoc
3746	xm_dummy, & !< SOxa
3747	xm_dummy, & !< NOya
3748	xm_dummy, & !< NHxa
3749	xm_O * 2 + xm_N, & !< NO2_obs
3750	xm_dummy, & !< tpm10_biascorr
3751	xm_dummy, & !< tpm25_biascorr
3752	xm_O * 3 /) !< o3_biascorr
3753	!
3754	!-- Get current day of the year
3755	CALL get_date_time( time_since_reference_point, day_of_year = day_of_year )
3756	!
3757	!-- Initialize surface element m
3758	m = 0
3759	k = 0
3760	!
3761	!-- LSM or USM surface present at i,j:
3762	!-- Default surfaces are NOT considered for deposition
3763	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3764	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3765	!
3766	!--For LSM surfaces
3767	IF ( match_lsm ) THEN
3768	!
3769	!-- Get surface element information at i,j:
3770	m = surf_lsm_h%start_index(j,i)
3771	k = surf_lsm_h%k(m)
3772	!
3773	!-- Get needed variables for surface element m
3774	ustar_surf = surf_lsm_h%us(m)
3775	z0h_surf = surf_lsm_h%z0h(m)
3776	r_aero_surf = surf_lsm_h%r_a(m)
3777	solar_rad = surf_lsm_h%rad_sw_dir(m) + surf_lsm_h%rad_sw_dif(m)
3778
3779	lai = surf_lsm_h%lai(m)
3780	sai = lai + 1
3781	!
3782	!-- For small grid spacing neglect R_a
3783	IF ( dzw(k) <= 1.0 ) THEN
3784	r_aero_surf = 0.0_wp
3785	ENDIF
3786	!
3787	!-- Initialize lu's
3788	luv_palm = 0
3789	luv_dep = 0
3790	lup_palm = 0
3791	lup_dep = 0
3792	luw_palm = 0
3793	luw_dep = 0
3794	!
3795	!-- Initialize budgets
3796	bud_luv = 0.0_wp
3797	bud_lup = 0.0_wp
3798	bud_luw = 0.0_wp
3799	!
3800	!-- Get land use for i,j and assign to DEPAC lu
3801	IF ( surf_lsm_h%frac(m,ind_veg_wall) > 0 ) THEN
3802	luv_palm = surf_lsm_h%vegetation_type(m)
3803	IF ( luv_palm == ind_luv_user ) THEN
3804	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3805	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3806	ELSEIF ( luv_palm == ind_luv_b_soil ) THEN
3807	luv_dep = 9
3808	ELSEIF ( luv_palm == ind_luv_mixed_crops ) THEN
3809	luv_dep = 2
3810	ELSEIF ( luv_palm == ind_luv_s_grass ) THEN
3811	luv_dep = 1
3812	ELSEIF ( luv_palm == ind_luv_ev_needle_trees ) THEN
3813	luv_dep = 4
3814	ELSEIF ( luv_palm == ind_luv_de_needle_trees ) THEN
3815	luv_dep = 4
3816	ELSEIF ( luv_palm == ind_luv_ev_broad_trees ) THEN
3817	luv_dep = 12
3818	ELSEIF ( luv_palm == ind_luv_de_broad_trees ) THEN
3819	luv_dep = 5
3820	ELSEIF ( luv_palm == ind_luv_t_grass ) THEN
3821	luv_dep = 1
3822	ELSEIF ( luv_palm == ind_luv_desert ) THEN
3823	luv_dep = 9
3824	ELSEIF ( luv_palm == ind_luv_tundra ) THEN
3825	luv_dep = 8
3826	ELSEIF ( luv_palm == ind_luv_irr_crops ) THEN
3827	luv_dep = 2
3828	ELSEIF ( luv_palm == ind_luv_semidesert ) THEN
3829	luv_dep = 8
3830	ELSEIF ( luv_palm == ind_luv_ice ) THEN
3831	luv_dep = 10
3832	ELSEIF ( luv_palm == ind_luv_marsh ) THEN
3833	luv_dep = 8
3834	ELSEIF ( luv_palm == ind_luv_ev_shrubs ) THEN
3835	luv_dep = 14
3836	ELSEIF ( luv_palm == ind_luv_de_shrubs ) THEN
3837	luv_dep = 14
3838	ELSEIF ( luv_palm == ind_luv_mixed_forest ) THEN
3839	luv_dep = 4
3840	ELSEIF ( luv_palm == ind_luv_intrup_forest ) THEN
3841	luv_dep = 8
3842	ENDIF
3843	ENDIF
3844
3845	IF ( surf_lsm_h%frac(m,ind_pav_green) > 0 ) THEN
3846	lup_palm = surf_lsm_h%pavement_type(m)
3847	IF ( lup_palm == ind_lup_user ) THEN
3848	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3849	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3850	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3851	lup_dep = 9
3852	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3853	lup_dep = 9
3854	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3855	lup_dep = 9
3856	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3857	lup_dep = 9
3858	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3859	lup_dep = 9
3860	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3861	lup_dep = 9
3862	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3863	lup_dep = 9
3864	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3865	lup_dep = 9
3866	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3867	lup_dep = 9
3868	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3869	lup_dep = 9
3870	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3871	lup_dep = 9
3872	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3873	lup_dep = 9
3874	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3875	lup_dep = 9
3876	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3877	lup_dep = 9
3878	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3879	lup_dep = 9
3880	ENDIF
3881	ENDIF
3882
3883	IF ( surf_lsm_h%frac(m,ind_wat_win) > 0 ) THEN
3884	luw_palm = surf_lsm_h%water_type(m)
3885	IF ( luw_palm == ind_luw_user ) THEN
3886	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3887	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3888	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3889	luw_dep = 13
3890	ELSEIF ( luw_palm == ind_luw_river ) THEN
3891	luw_dep = 13
3892	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3893	luw_dep = 6
3894	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3895	luw_dep = 13
3896	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3897	luw_dep = 13
3898	ENDIF
3899	ENDIF
3900	!
3901	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3902	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3903	nwet = 1
3904	ELSE
3905	nwet = 0
3906	ENDIF
3907	!
3908	!-- Compute length of time step
3909	IF ( call_chem_at_all_substeps ) THEN
3910	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3911	ELSE
3912	dt_chem = dt_3d
3913	ENDIF
3914
3915	dh = dzw(k)
3916	inv_dh = 1.0_wp / dh
3917	dt_dh = dt_chem/dh
3918	!
3919	!-- Concentration at i,j,k
3920	DO lsp = 1, nspec
3921	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
3922	ENDDO
3923
3924	!-- Temperature at i,j,k
3925	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3926
3927	ts = temp_tmp - 273.15 !< in degrees celcius
3928	!
3929	!-- Viscosity of air
3930	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
3931	!
3932	!-- Air density at k
3933	dens = rho_air_zw(k)
3934	!
3935	!-- Calculate relative humidity from specific humidity for DEPAC
3936	qv_tmp = MAX( q(k,j,i), 0.0_wp)
3937	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
3938	!
3939	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3940	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3941	!
3942	!-- Vegetation
3943	IF ( surf_lsm_h%frac(m,ind_veg_wall) > 0 ) THEN
3944
3945	!
3946	!-- No vegetation on bare soil, desert or ice:
3947	IF ( ( luv_palm == ind_luv_b_soil ) .OR. ( luv_palm == ind_luv_desert ) .OR. &
3948	( luv_palm == ind_luv_ice ) ) THEN
3949
3950	lai = 0.0_wp
3951	sai = 0.0_wp
3952
3953	ENDIF
3954
3955	slinnfac = 1.0_wp
3956	!
3957	!-- Get deposition velocity vd
3958	DO lsp = 1, nvar
3959	!
3960	!-- Initialize
3961	vs = 0.0_wp
3962	vd_lu = 0.0_wp
3963	rs = 0.0_wp
3964	rb = 0.0_wp
3965	rc_tot = 0.0_wp
3966	IF ( spc_names(lsp) == 'PM10' ) THEN
3967	part_type = 1
3968	!
3969	!-- Sedimentation velocity
3970	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3971	particle_pars(ind_p_size, part_type), &
3972	particle_pars(ind_p_slip, part_type), &
3973	visc)
3974
3975	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3976	vs, &
3977	particle_pars(ind_p_size, part_type), &
3978	particle_pars(ind_p_slip, part_type), &
3979	nwet, temp_tmp, dens, visc, &
3980	luv_dep, &
3981	r_aero_surf, ustar_surf )
3982
3983	bud_luv(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
3984
3985
3986	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3987	part_type = 2
3988	!
3989	!-- Sedimentation velocity
3990	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3991	particle_pars(ind_p_size, part_type), &
3992	particle_pars(ind_p_slip, part_type), &
3993	visc)
3994
3995	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3996	vs, &
3997	particle_pars(ind_p_size, part_type), &
3998	particle_pars(ind_p_slip, part_type), &
3999	nwet, temp_tmp, dens, visc, &
4000	luv_dep , &
4001	r_aero_surf, ustar_surf )
4002
4003	bud_luv(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4004
4005	ELSE !< GASES
4006	!
4007	!-- Read spc_name of current species for gas parameter
4008	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4009	i_pspec = 0
4010	DO pspec = 1, nposp
4011	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4012	i_pspec = pspec
4013	END IF
4014	ENDDO
4015
4016	ELSE
4017	!
4018	!-- For now species not deposited
4019	CYCLE
4020	ENDIF
4021	!
4022	!-- Factor used for conversion from ppb to ug/m3 :
4023	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4024	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4025	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4026	!-- thus:
4027	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4028	!-- Use density at k:
4029	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4030	!
4031	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4032	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4033	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4034	!
4035	!-- Diffusivity for DEPAC relevant gases
4036	!-- Use default value
4037	diffusivity = 0.11e-4
4038	!
4039	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4040	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4041	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4042	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4043	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4044	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4045	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4046	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4047	!
4048	!-- Get quasi-laminar boundary layer resistance rb:
4049	CALL get_rb_cell( ( luv_dep == ilu_water_sea ) .OR. &
4050	( luv_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4051	diffusivity, rb )
4052	!
4053	!-- Get rc_tot
4054	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4055	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luv_dep, &
4056	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4057	diffusivity, r_aero_surf , rb )
4058	!
4059	!-- Calculate budget
4060	IF ( rc_tot <= 0.0 ) THEN
4061
4062	bud_luv(lsp) = 0.0_wp
4063
4064	ELSE
4065
4066	vd_lu = 1.0_wp / ( r_aero_surf + rb + rc_tot )
4067
4068	bud_luv(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4069	( 1.0_wp - EXP( -vd_lu * dt_dh ) ) * dh
4070	ENDIF
4071
4072	ENDIF
4073	ENDDO
4074	ENDIF
4075	!
4076	!-- Pavement
4077	IF ( surf_lsm_h%frac(m,ind_pav_green) > 0 ) THEN
4078	!
4079	!-- No vegetation on pavements:
4080	lai = 0.0_wp
4081	sai = 0.0_wp
4082
4083	slinnfac = 1.0_wp
4084	!
4085	!-- Get vd
4086	DO lsp = 1, nvar
4087	!
4088	!-- Initialize
4089	vs = 0.0_wp
4090	vd_lu = 0.0_wp
4091	rs = 0.0_wp
4092	rb = 0.0_wp
4093	rc_tot = 0.0_wp
4094	IF ( spc_names(lsp) == 'PM10' ) THEN
4095	part_type = 1
4096	!
4097	!-- Sedimentation velocity:
4098	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4099	particle_pars(ind_p_size, part_type), &
4100	particle_pars(ind_p_slip, part_type), &
4101	visc)
4102
4103	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4104	vs, &
4105	particle_pars(ind_p_size, part_type), &
4106	particle_pars(ind_p_slip, part_type), &
4107	nwet, temp_tmp, dens, visc, &
4108	lup_dep, &
4109	r_aero_surf, ustar_surf )
4110
4111	bud_lup(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4112
4113
4114	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4115	part_type = 2
4116	!
4117	!-- Sedimentation velocity:
4118	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4119	particle_pars(ind_p_size, part_type), &
4120	particle_pars(ind_p_slip, part_type), &
4121	visc)
4122
4123	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4124	vs, &
4125	particle_pars(ind_p_size, part_type), &
4126	particle_pars(ind_p_slip, part_type), &
4127	nwet, temp_tmp, dens, visc, &
4128	lup_dep, &
4129	r_aero_surf, ustar_surf )
4130
4131	bud_lup(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4132
4133	ELSE !<GASES
4134	!
4135	!-- Read spc_name of current species for gas parameter
4136	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4137	i_pspec = 0
4138	DO pspec = 1, nposp
4139	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4140	i_pspec = pspec
4141	END IF
4142	ENDDO
4143
4144	ELSE
4145	!
4146	!-- For now species not deposited
4147	CYCLE
4148	ENDIF
4149	!
4150	!-- Factor used for conversion from ppb to ug/m3 :
4151	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4152	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4153	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4154	!-- thus:
4155	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4156	!-- Use density at lowest layer:
4157	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4158	!
4159	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4160	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4161	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4162	!
4163	!-- Diffusivity for DEPAC relevant gases
4164	!-- Use default value
4165	diffusivity = 0.11e-4
4166	!
4167	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4168	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4169	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4170	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4171	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4172	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4173	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4174	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4175	!
4176	!-- Get quasi-laminar boundary layer resistance rb:
4177	CALL get_rb_cell( ( lup_dep == ilu_water_sea ) .OR. &
4178	( lup_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4179	diffusivity, rb )
4180	!
4181	!-- Get rc_tot
4182	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4183	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lup_dep, &
4184	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4185	diffusivity, r_aero_surf , rb )
4186	!
4187	!-- Calculate budget
4188	IF ( rc_tot <= 0.0 ) THEN
4189	bud_lup(lsp) = 0.0_wp
4190	ELSE
4191	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4192	bud_lup(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4193	( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4194	ENDIF
4195
4196	ENDIF
4197	ENDDO
4198	ENDIF
4199	!
4200	!-- Water
4201	IF ( surf_lsm_h%frac(m,ind_wat_win) > 0 ) THEN
4202	!
4203	!-- No vegetation on water:
4204	lai = 0.0_wp
4205	sai = 0.0_wp
4206	slinnfac = 1.0_wp
4207	!
4208	!-- Get vd
4209	DO lsp = 1, nvar
4210	!
4211	!-- Initialize
4212	vs = 0.0_wp
4213	vd_lu = 0.0_wp
4214	rs = 0.0_wp
4215	rb = 0.0_wp
4216	rc_tot = 0.0_wp
4217	IF ( spc_names(lsp) == 'PM10' ) THEN
4218	part_type = 1
4219	!
4220	!-- Sedimentation velocity:
4221	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4222	particle_pars(ind_p_size, part_type), &
4223	particle_pars(ind_p_slip, part_type), &
4224	visc)
4225
4226	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4227	vs, &
4228	particle_pars(ind_p_size, part_type), &
4229	particle_pars(ind_p_slip, part_type), &
4230	nwet, temp_tmp, dens, visc, &
4231	luw_dep, &
4232	r_aero_surf, ustar_surf )
4233
4234	bud_luw(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4235
4236	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4237	part_type = 2
4238	!
4239	!-- Sedimentation velocity:
4240	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4241	particle_pars(ind_p_size, part_type), &
4242	particle_pars(ind_p_slip, part_type), &
4243	visc)
4244
4245	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4246	vs, &
4247	particle_pars(ind_p_size, part_type), &
4248	particle_pars(ind_p_slip, part_type), &
4249	nwet, temp_tmp, dens, visc, &
4250	luw_dep, &
4251	r_aero_surf, ustar_surf )
4252
4253	bud_luw(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4254
4255	ELSE !<GASES
4256	!
4257	!-- Read spc_name of current species for gas PARAMETER
4258	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
4259	i_pspec = 0
4260	DO pspec = 1, nposp
4261	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4262	i_pspec = pspec
4263	END IF
4264	ENDDO
4265
4266	ELSE
4267	!
4268	!-- For now species not deposited
4269	CYCLE
4270	ENDIF
4271	!
4272	!-- Factor used for conversion from ppb to ug/m3 :
4273	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4274	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4275	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4276	!-- thus:
4277	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4278	!-- Use density at lowest layer:
4279	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4280	!
4281	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4282	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4283	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4284	!
4285	!-- Diffusivity for DEPAC relevant gases
4286	!-- Use default value
4287	diffusivity = 0.11e-4
4288	!
4289	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4290	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4291	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4292	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4293	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4294	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4295	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4296	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4297	!
4298	!-- Get quasi-laminar boundary layer resistance rb:
4299	CALL get_rb_cell( ( luw_dep == ilu_water_sea ) .OR. &
4300	( luw_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4301	diffusivity, rb )
4302
4303	!-- Get rc_tot
4304	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4305	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luw_dep, &
4306	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4307	diffusivity, r_aero_surf , rb )
4308	!
4309	!-- Calculate budget
4310	IF ( rc_tot <= 0.0 ) THEN
4311
4312	bud_luw(lsp) = 0.0_wp
4313
4314	ELSE
4315
4316	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4317
4318	bud_luw(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4319	( 1.0_wp - EXP(-vd_lu * dt_dh ) ) * dh
4320	ENDIF
4321
4322	ENDIF
4323	ENDDO
4324	ENDIF
4325
4326
4327	bud = 0.0_wp
4328	!
4329	!-- Calculate overall budget for surface m and adapt concentration
4330	DO lsp = 1, nspec
4331
4332	bud(lsp) = surf_lsm_h%frac(m,ind_veg_wall) * bud_luv(lsp) + &
4333	surf_lsm_h%frac(m,ind_pav_green) * bud_lup(lsp) + &
4334	surf_lsm_h%frac(m,ind_wat_win) * bud_luw(lsp)
4335	!
4336	!-- Compute new concentration:
4337	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4338
4339	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4340
4341	ENDDO
4342
4343	ENDIF
4344	!
4345	!-- For USM surfaces
4346	IF ( match_usm ) THEN
4347	!
4348	!-- Get surface element information at i,j:
4349	m = surf_usm_h%start_index(j,i)
4350	k = surf_usm_h%k(m)
4351	!
4352	!-- Get needed variables for surface element m
4353	ustar_surf = surf_usm_h%us(m)
4354	z0h_surf = surf_usm_h%z0h(m)
4355	r_aero_surf = surf_usm_h%r_a(m)
4356	solar_rad = surf_usm_h%rad_sw_dir(m) + surf_usm_h%rad_sw_dif(m)
4357	lai = surf_usm_h%lai(m)
4358	sai = lai + 1
4359	!
4360	!-- For small grid spacing neglect R_a
4361	IF ( dzw(k) <= 1.0 ) THEN
4362	r_aero_surf = 0.0_wp
4363	ENDIF
4364	!
4365	!-- Initialize lu's
4366	luu_palm = 0
4367	luu_dep = 0
4368	lug_palm = 0
4369	lug_dep = 0
4370	lud_palm = 0
4371	lud_dep = 0
4372	!
4373	!-- Initialize budgets
4374	bud_luu = 0.0_wp
4375	bud_lug = 0.0_wp
4376	bud_lud = 0.0_wp
4377	!
4378	!-- Get land use for i,j and assign to DEPAC lu
4379	IF ( surf_usm_h%frac(m,ind_pav_green) > 0 ) THEN
4380	!
4381	!-- For green urban surfaces (e.g. green roofs assume LU short grass
4382	lug_palm = ind_luv_s_grass
4383	IF ( lug_palm == ind_luv_user ) THEN
4384	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
4385	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
4386	ELSEIF ( lug_palm == ind_luv_b_soil ) THEN
4387	lug_dep = 9
4388	ELSEIF ( lug_palm == ind_luv_mixed_crops ) THEN
4389	lug_dep = 2
4390	ELSEIF ( lug_palm == ind_luv_s_grass ) THEN
4391	lug_dep = 1
4392	ELSEIF ( lug_palm == ind_luv_ev_needle_trees ) THEN
4393	lug_dep = 4
4394	ELSEIF ( lug_palm == ind_luv_de_needle_trees ) THEN
4395	lug_dep = 4
4396	ELSEIF ( lug_palm == ind_luv_ev_broad_trees ) THEN
4397	lug_dep = 12
4398	ELSEIF ( lug_palm == ind_luv_de_broad_trees ) THEN
4399	lug_dep = 5
4400	ELSEIF ( lug_palm == ind_luv_t_grass ) THEN
4401	lug_dep = 1
4402	ELSEIF ( lug_palm == ind_luv_desert ) THEN
4403	lug_dep = 9
4404	ELSEIF ( lug_palm == ind_luv_tundra ) THEN
4405	lug_dep = 8
4406	ELSEIF ( lug_palm == ind_luv_irr_crops ) THEN
4407	lug_dep = 2
4408	ELSEIF ( lug_palm == ind_luv_semidesert ) THEN
4409	lug_dep = 8
4410	ELSEIF ( lug_palm == ind_luv_ice ) THEN
4411	lug_dep = 10
4412	ELSEIF ( lug_palm == ind_luv_marsh ) THEN
4413	lug_dep = 8
4414	ELSEIF ( lug_palm == ind_luv_ev_shrubs ) THEN
4415	lug_dep = 14
4416	ELSEIF ( lug_palm == ind_luv_de_shrubs ) THEN
4417	lug_dep = 14
4418	ELSEIF ( lug_palm == ind_luv_mixed_forest ) THEN
4419	lug_dep = 4
4420	ELSEIF ( lug_palm == ind_luv_intrup_forest ) THEN
4421	lug_dep = 8
4422	ENDIF
4423	ENDIF
4424
4425	IF ( surf_usm_h%frac(m,ind_veg_wall) > 0 ) THEN
4426	!
4427	!-- For walls in USM assume concrete walls/roofs,
4428	!-- assumed LU class desert as also assumed for pavements in LSM
4429	luu_palm = ind_lup_conc
4430	IF ( luu_palm == ind_lup_user ) THEN
4431	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4432	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
4433	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
4434	luu_dep = 9
4435	ELSEIF ( luu_palm == ind_lup_asph ) THEN
4436	luu_dep = 9
4437	ELSEIF ( luu_palm == ind_lup_conc ) THEN
4438	luu_dep = 9
4439	ELSEIF ( luu_palm == ind_lup_sett ) THEN
4440	luu_dep = 9
4441	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
4442	luu_dep = 9
4443	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
4444	luu_dep = 9
4445	ELSEIF ( luu_palm == ind_lup_metal ) THEN
4446	luu_dep = 9
4447	ELSEIF ( luu_palm == ind_lup_wood ) THEN
4448	luu_dep = 9
4449	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
4450	luu_dep = 9
4451	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
4452	luu_dep = 9
4453	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
4454	luu_dep = 9
4455	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
4456	luu_dep = 9
4457	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
4458	luu_dep = 9
4459	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
4460	luu_dep = 9
4461	ELSEIF ( luu_palm == ind_lup_clay ) THEN
4462	luu_dep = 9
4463	ENDIF
4464	ENDIF
4465
4466	IF ( surf_usm_h%frac(m,ind_wat_win) > 0 ) THEN
4467	!
4468	!-- For windows in USM assume metal as this is as close as we get, assumed LU class desert as
4469	!-- also assumed for pavements in LSM.
4470	lud_palm = ind_lup_metal
4471	IF ( lud_palm == ind_lup_user ) THEN
4472	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4473	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
4474	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
4475	lud_dep = 9
4476	ELSEIF ( lud_palm == ind_lup_asph ) THEN
4477	lud_dep = 9
4478	ELSEIF ( lud_palm == ind_lup_conc ) THEN
4479	lud_dep = 9
4480	ELSEIF ( lud_palm == ind_lup_sett ) THEN
4481	lud_dep = 9
4482	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
4483	lud_dep = 9
4484	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
4485	lud_dep = 9
4486	ELSEIF ( lud_palm == ind_lup_metal ) THEN
4487	lud_dep = 9
4488	ELSEIF ( lud_palm == ind_lup_wood ) THEN
4489	lud_dep = 9
4490	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
4491	lud_dep = 9
4492	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
4493	lud_dep = 9
4494	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
4495	lud_dep = 9
4496	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
4497	lud_dep = 9
4498	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
4499	lud_dep = 9
4500	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
4501	lud_dep = 9
4502	ELSEIF ( lud_palm == ind_lup_clay ) THEN
4503	lud_dep = 9
4504	ENDIF
4505	ENDIF
4506	!
4507	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
4508	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
4509	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
4510	! nwet = 1
4511	!ELSE
4512	nwet = 0
4513	!ENDIF
4514	!
4515	!-- Compute length of time step
4516	IF ( call_chem_at_all_substeps ) THEN
4517	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
4518	ELSE
4519	dt_chem = dt_3d
4520	ENDIF
4521
4522	dh = dzw(k)
4523	inv_dh = 1.0_wp / dh
4524	dt_dh = dt_chem / dh
4525	!
4526	!-- Concentration at i,j,k
4527	DO lsp = 1, nspec
4528	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
4529	ENDDO
4530	!
4531	!-- Temperature at i,j,k
4532	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
4533
4534	ts = temp_tmp - 273.15 !< in degrees celcius
4535	!
4536	!-- Viscosity of air
4537	visc = 1.496e-6 * temp_tmp**1.5 / ( temp_tmp + 120.0 )
4538	!
4539	!-- Air density at k
4540	dens = rho_air_zw(k)
4541	!
4542	!-- Calculate relative humidity from specific humidity for DEPAC
4543	qv_tmp = MAX( q(k,j,i), 0.0_wp )
4544	rh_surf = relativehumidity_from_specifichumidity( qv_tmp, temp_tmp, hyp(k) )
4545	!
4546	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget for
4547	!-- each surface fraction. Then derive overall budget taking into account the surface fractions.
4548
4549	!-- Walls/roofs
4550	IF ( surf_usm_h%frac(m,ind_veg_wall) > 0 ) THEN
4551	!
4552	!-- No vegetation on non-green walls:
4553	lai = 0.0_wp
4554	sai = 0.0_wp
4555
4556	slinnfac = 1.0_wp
4557	!
4558	!-- Get vd
4559	DO lsp = 1, nvar
4560	!
4561	!-- Initialize
4562	vs = 0.0_wp
4563	vd_lu = 0.0_wp
4564	rs = 0.0_wp
4565	rb = 0.0_wp
4566	rc_tot = 0.0_wp
4567	IF (spc_names(lsp) == 'PM10' ) THEN
4568	part_type = 1
4569	!
4570	!-- Sedimentation velocity
4571	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4572	particle_pars(ind_p_size, part_type), &
4573	particle_pars(ind_p_slip, part_type), &
4574	visc)
4575
4576	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4577	vs, &
4578	particle_pars(ind_p_size, part_type), &
4579	particle_pars(ind_p_slip, part_type), &
4580	nwet, temp_tmp, dens, visc, &
4581	luu_dep, &
4582	r_aero_surf, ustar_surf )
4583
4584	bud_luu(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4585
4586	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4587	part_type = 2
4588	!
4589	!-- Sedimentation velocity
4590	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4591	particle_pars(ind_p_size, part_type), &
4592	particle_pars(ind_p_slip, part_type), &
4593	visc)
4594
4595	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4596	vs, &
4597	particle_pars(ind_p_size, part_type), &
4598	particle_pars(ind_p_slip, part_type), &
4599	nwet, temp_tmp, dens, visc, &
4600	luu_dep , &
4601	r_aero_surf, ustar_surf )
4602
4603	bud_luu(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4604
4605	ELSE !< GASES
4606	!
4607	!-- Read spc_name of current species for gas parameter
4608	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4609	i_pspec = 0
4610	DO pspec = 1, nposp
4611	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4612	i_pspec = pspec
4613	END IF
4614	ENDDO
4615	ELSE
4616	!
4617	!-- For now species not deposited
4618	CYCLE
4619	ENDIF
4620	!
4621	!-- Factor used for conversion from ppb to ug/m3 :
4622	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4623	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4624	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4625	!-- thus:
4626	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4627	!-- Use density at k:
4628	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4629
4630	!
4631	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4632	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4633	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4634	!
4635	!-- Diffusivity for DEPAC relevant gases
4636	!-- Use default value
4637	diffusivity = 0.11e-4
4638	!
4639	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4640	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4641	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4642	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4643	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4644	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4645	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4646	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4647	!
4648	!-- Get quasi-laminar boundary layer resistance rb:
4649	CALL get_rb_cell( ( luu_dep == ilu_water_sea ) .OR. &
4650	( luu_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4651	diffusivity, rb )
4652	!
4653	!-- Get rc_tot
4654	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4655	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luu_dep, &
4656	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4657	diffusivity, r_aero_surf, rb )
4658	!
4659	!-- Calculate budget
4660	IF ( rc_tot <= 0.0 ) THEN
4661
4662	bud_luu(lsp) = 0.0_wp
4663
4664	ELSE
4665
4666	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4667
4668	bud_luu(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4669	( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4670	ENDIF
4671
4672	ENDIF
4673	ENDDO
4674	ENDIF
4675	!
4676	!-- Green usm surfaces
4677	IF ( surf_usm_h%frac(m,ind_pav_green) > 0 ) THEN
4678
4679	!
4680	!-- No vegetation on bare soil, desert or ice:
4681	IF ( ( lug_palm == ind_luv_b_soil ) .OR. ( lug_palm == ind_luv_desert ) .OR. &
4682	( lug_palm == ind_luv_ice ) ) THEN
4683
4684	lai = 0.0_wp
4685	sai = 0.0_wp
4686
4687	ENDIF
4688
4689
4690	slinnfac = 1.0_wp
4691	!
4692	!-- Get vd
4693	DO lsp = 1, nvar
4694	!
4695	!-- Initialize
4696	vs = 0.0_wp
4697	vd_lu = 0.0_wp
4698	rs = 0.0_wp
4699	rb = 0.0_wp
4700	rc_tot = 0.0_wp
4701	IF ( spc_names(lsp) == 'PM10' ) THEN
4702	part_type = 1
4703	!
4704	!-- Sedimentation velocity
4705	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4706	particle_pars(ind_p_size, part_type), &
4707	particle_pars(ind_p_slip, part_type), &
4708	visc)
4709
4710	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4711	vs, &
4712	particle_pars(ind_p_size, part_type), &
4713	particle_pars(ind_p_slip, part_type), &
4714	nwet, temp_tmp, dens, visc, &
4715	lug_dep, &
4716	r_aero_surf, ustar_surf )
4717
4718	bud_lug(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4719
4720	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4721	part_type = 2
4722	!
4723	!-- Sedimentation velocity
4724	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4725	particle_pars(ind_p_size, part_type), &
4726	particle_pars(ind_p_slip, part_type), &
4727	visc)
4728
4729	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4730	vs, &
4731	particle_pars(ind_p_size, part_type), &
4732	particle_pars(ind_p_slip, part_type), &
4733	nwet, temp_tmp, dens, visc, &
4734	lug_dep, &
4735	r_aero_surf, ustar_surf )
4736
4737	bud_lug(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4738
4739	ELSE !< GASES
4740	!
4741	!-- Read spc_name of current species for gas parameter
4742	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4743	i_pspec = 0
4744	DO pspec = 1, nposp
4745	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4746	i_pspec = pspec
4747	END IF
4748	ENDDO
4749	ELSE
4750	!
4751	!-- For now species not deposited
4752	CYCLE
4753	ENDIF
4754	!
4755	!-- Factor used for conversion from ppb to ug/m3 :
4756	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4757	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4758	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4759	!-- thus:
4760	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4761	!-- Use density at k:
4762	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4763	!
4764	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4765	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4766	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4767	!
4768	!-- Diffusivity for DEPAC relevant gases
4769	!-- Use default value
4770	diffusivity = 0.11e-4
4771	!
4772	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4773	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4774	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4775	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4776	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4777	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4778	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4779	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4780	!
4781	!-- Get quasi-laminar boundary layer resistance rb:
4782	CALL get_rb_cell( ( lug_dep == ilu_water_sea ) .OR. &
4783	( lug_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4784	diffusivity, rb )
4785	!
4786	!-- Get rc_tot
4787	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4788	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lug_dep, &
4789	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4790	diffusivity, r_aero_surf , rb )
4791	!
4792	!-- Calculate budget
4793	IF ( rc_tot <= 0.0 ) THEN
4794
4795	bud_lug(lsp) = 0.0_wp
4796
4797	ELSE
4798
4799	vd_lu = 1.0_wp / ( r_aero_surf + rb + rc_tot )
4800
4801	bud_lug(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4802	( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4803	ENDIF
4804
4805	ENDIF
4806	ENDDO
4807	ENDIF
4808	!
4809	!-- Windows
4810	IF ( surf_usm_h%frac(m,ind_wat_win) > 0 ) THEN
4811	!
4812	!-- No vegetation on windows:
4813	lai = 0.0_wp
4814	sai = 0.0_wp
4815
4816	slinnfac = 1.0_wp
4817	!
4818	!-- Get vd
4819	DO lsp = 1, nvar
4820	!
4821	!-- Initialize
4822	vs = 0.0_wp
4823	vd_lu = 0.0_wp
4824	rs = 0.0_wp
4825	rb = 0.0_wp
4826	rc_tot = 0.0_wp
4827	IF ( spc_names(lsp) == 'PM10' ) THEN
4828	part_type = 1
4829	!
4830	!-- Sedimentation velocity
4831	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4832	particle_pars(ind_p_size, part_type), &
4833	particle_pars(ind_p_slip, part_type), &
4834	visc)
4835
4836	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4837	particle_pars(ind_p_size, part_type), &
4838	particle_pars(ind_p_slip, part_type), &
4839	nwet, temp_tmp, dens, visc, &
4840	lud_dep, r_aero_surf, ustar_surf )
4841
4842	bud_lud(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4843
4844	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4845	part_type = 2
4846	!
4847	!-- Sedimentation velocity
4848	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4849	particle_pars(ind_p_size, part_type), &
4850	particle_pars(ind_p_slip, part_type), &
4851	visc)
4852
4853	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4854	particle_pars(ind_p_size, part_type), &
4855	particle_pars(ind_p_slip, part_type), &
4856	nwet, temp_tmp, dens, visc, &
4857	lud_dep, &
4858	r_aero_surf, ustar_surf )
4859
4860	bud_lud(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4861
4862	ELSE !< GASES
4863	!
4864	!-- Read spc_name of current species for gas PARAMETER
4865	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4866	i_pspec = 0
4867	DO pspec = 1, nposp
4868	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4869	i_pspec = pspec
4870	END IF
4871	ENDDO
4872	ELSE
4873	!
4874	!-- For now species not deposited
4875	CYCLE
4876	ENDIF
4877	!
4878	!-- Factor used for conversion from ppb to ug/m3 :
4879	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4880	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4881	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4882	!-- thus:
4883	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4884	!-- Use density at k:
4885
4886	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4887	!
4888	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4889	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4890	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4891	!
4892	!-- Diffusivity for DEPAC relevant gases
4893	!-- Use default value
4894	diffusivity = 0.11e-4
4895	!
4896	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4897	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4898	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4899	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4900	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4901	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4902	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4903	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4904	!
4905	!-- Get quasi-laminar boundary layer resistance rb:
4906	CALL get_rb_cell( ( lud_dep == ilu_water_sea ) .OR. &
4907	( lud_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4908	diffusivity, rb )
4909	!
4910	!-- Get rc_tot
4911	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4912	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lud_dep, &
4913	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4914	diffusivity, r_aero_surf , rb )
4915	!
4916	!-- Calculate budget
4917	IF ( rc_tot <= 0.0 ) THEN
4918
4919	bud_lud(lsp) = 0.0_wp
4920
4921	ELSE
4922
4923	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4924
4925	bud_lud(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4926	( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4927	ENDIF
4928
4929	ENDIF
4930	ENDDO
4931	ENDIF
4932
4933
4934	bud = 0.0_wp
4935	!
4936	!-- Calculate overall budget for surface m and adapt concentration
4937	DO lsp = 1, nspec
4938
4939
4940	bud(lsp) = surf_usm_h%frac(m,ind_veg_wall) * bud_luu(lsp) + &
4941	surf_usm_h%frac(m,ind_pav_green) * bud_lug(lsp) + &
4942	surf_usm_h%frac(m,ind_wat_win) * bud_lud(lsp)
4943	!
4944	!-- Compute new concentration
4945	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4946
4947	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4948
4949	ENDDO
4950
4951	ENDIF
4952
4953
4954	END SUBROUTINE chem_depo
4955
4956
4957	!--------------------------------------------------------------------------------------------------!
4958	! Description:
4959	! ------------
4960	!> Subroutine to compute total canopy (or surface) resistance Rc for gases
4961	!>
4962	!> DEPAC:
4963	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC module of the
4964	!> LOTOS-EUROS model (Manders et al., 2017)
4965	!>
4966	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see van Zanten et al., 2010.
4967	!--------------------------------------------------------------------------------------------------!
4968	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, solar_rad, sinphi, rh, lai, sai,&
4969	nwet, lu, iratns, rc_tot, ccomp_tot, p, conc_ijk_ugm3, diffusivity,&
4970	ra, rb )
4971	!
4972	!-- Some of depac arguments are OPTIONAL:
4973	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4974	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot,&
4975	!-- ccomp_tot, [smi])
4976	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4977	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot,&
4978	!-- ccomp_tot, [smi], c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4979	!--
4980	!-- C. compute effective Rc based on compensation points (used for OPS):
4981	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot,&
4982	!-- ccomp_tot, [smi], c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, ra, &
4983	!-- rb, rc_eff)
4984	!-- X1. Extra (OPTIONAL) output variables:
4985	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot,&
4986	!-- ccomp_tot, [smi], c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, ra, &
4987	!-- rb, rc_eff, gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, &
4988	!-- lai_out, sai_out)
4989	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4990	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot,&
4991	!-- ccomp_tot, [smi], c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, ra, &
4992	!-- rb, rc_eff, gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, &
4993	!-- lai_out, sai_out, calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4994
4995
4996	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4997	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4998	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4999	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
5000	!< iratns = 1: low NH3/SO2
5001	!< iratns = 2: high NH3/SO2
5002	!< iratns = 3: very low NH3/SO2
5003	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5004	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
5005
5006	REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< actual atmospheric concentration (ug/m3), in
5007	!< DEPAC=Catm
5008	REAL(wp), INTENT(IN) :: diffusivity !< diffusivity
5009	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
5010	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S.
5011	!< hemisphere not possible)
5012	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
5013	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
5014	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
5015	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5016	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and
5017	!< stems)
5018	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
5019	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5020	REAL(wp), INTENT(IN) :: t !< temperature (C)
5021	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5022
5023	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
5024	! !< [= 0 for species that don't have a compensation
5025	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5026
5027	!-- Local variables:
5028	!
5029	!-- Component number taken from component name, paramteres matched with include files
5030	INTEGER(iwp) :: icmp
5031	!
5032	!-- Component numbers:
5033	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
5034	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
5035	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
5036	INTEGER(iwp), PARAMETER :: icmp_no = 4
5037	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
5038	INTEGER(iwp), PARAMETER :: icmp_co = 6
5039	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
5040	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
5041	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
5042	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
5043
5044	LOGICAL :: ready !< Rc has been set:
5045	!< = 1 -> constant Rc
5046	!< = 2 -> temperature dependent Rc
5047	!
5048	!-- Vegetation indicators:
5049	LOGICAL :: lai_present !< leaves are present for current land use type
5050	LOGICAL :: sai_present !< vegetation is present for current land use
5051	!< type
5052
5053	REAL(wp) :: csoil !< soil compensation point (ug/m3)
5054	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
5055	REAL(wp) :: cw !< external leaf surface compensation point
5056	!< (ug/m3)
5057	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
5058	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
5059	REAL(wp) :: gstom !< stomatal conductance (m/s)
5060	REAL(wp) :: gw !< external leaf conductance (m/s)
5061	! REAL(wp) :: laimax !< maximum leaf area index (-)
5062	!
5063	!-- Next statement is just to avoid compiler warning about unused variable
5064	IF ( day_of_year == 0 .OR. ( conc_ijk_ugm3 + lat + ra + rb ) > 0.0_wp ) CONTINUE
5065	!
5066	!-- Define component number
5067	SELECT CASE ( TRIM( compnam ) )
5068
5069	CASE ( 'O3', 'o3' )
5070	icmp = icmp_o3
5071
5072	CASE ( 'SO2', 'so2' )
5073	icmp = icmp_so2
5074
5075	CASE ( 'NO2', 'no2' )
5076	icmp = icmp_no2
5077
5078	CASE ( 'NO', 'no' )
5079	icmp = icmp_no
5080
5081	CASE ( 'NH3', 'nh3' )
5082	icmp = icmp_nh3
5083
5084	CASE ( 'CO', 'co' )
5085	icmp = icmp_co
5086
5087	CASE ( 'NO3', 'no3' )
5088	icmp = icmp_no3
5089
5090	CASE ( 'HNO3', 'hno3' )
5091	icmp = icmp_hno3
5092
5093	CASE ( 'N2O5', 'n2o5' )
5094	icmp = icmp_n2o5
5095
5096	CASE ( 'H2O2', 'h2o2' )
5097	icmp = icmp_h2o2
5098
5099	CASE default
5100	!
5101	!-- Component not part of DEPAC --> not deposited
5102	RETURN
5103
5104	END SELECT
5105
5106	!
5107	!-- Inititalize
5108	gw = 0.0_wp
5109	gstom = 0.0_wp
5110	gsoil_eff = 0.0_wp
5111	gc_tot = 0.0_wp
5112	cw = 0.0_wp
5113	cstom = 0.0_wp
5114	csoil = 0.0_wp
5115	!
5116	!-- Check whether vegetation is present:
5117	lai_present = ( lai > 0.0 )
5118	sai_present = ( sai > 0.0 )
5119	!
5120	!-- Set Rc (i.e. rc_tot) in special cases:
5121	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
5122	!
5123	!-- If Rc is not set:
5124	IF ( .NOT. ready ) then
5125	!
5126	!-- External conductance:
5127	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
5128	!
5129	!-- Stomatal conductance:
5130	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, &
5131	gstom, p )
5132	!
5133	!-- Effective soil conductance:
5134	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5135	!
5136	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
5137	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5138	!
5139	!-- Needed to include compensation point for NH3
5140	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
5141	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
5142	!-- lai_present, sai_present, &
5143	!-- ccomp_tot, &
5144	!-- conc_ijk_ugm3=conc_ijk_ugm3,c_ave_prev_nh3=c_ave_prev_nh3, &
5145	!-- c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
5146	!-- tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
5147	!
5148	!-- Effective Rc based on compensation points:
5149	!-- IF ( PRESENT( rc_eff ) ) THEN
5150	!-- check on required arguments:
5151	!-- IF ( ( .NOT. PRESENT( conc_ijk_ugm3 ) ) .OR. ( .NOT. PRESENT( ra ) ) .OR. &
5152	!-- ( .NOT. PRESENT( rb ) ) ) THEN
5153	!-- STOP 'output argument rc_eff requires input arguments conc_ijk_ugm3, ra and rb'
5154	!-- ENDIF
5155	!
5156	!-- Compute rc_eff :
5157	!-- CALL rc_comp_point_rc_eff(ccomp_tot,conc_ijk_ugm3,ra,rb,rc_tot,rc_eff)
5158	!-- ENDIF
5159	ENDIF
5160
5161	END SUBROUTINE drydepos_gas_depac
5162
5163
5164	!--------------------------------------------------------------------------------------------------!
5165	! Description:
5166	! ------------
5167	!> Subroutine to compute total canopy resistance in special cases
5168	!--------------------------------------------------------------------------------------------------!
5169	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
5170
5171
5172	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
5173
5174	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5175	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5176	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
5177
5178	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
5179	!< = 1 -> constant Rc
5180
5181	REAL(wp), INTENT(IN) :: t !< temperature (C)
5182
5183	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
5184	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5185
5186	!
5187	!-- Next line is to avoid compiler warning about unused variable
5188	IF ( icmp == 0 ) CONTINUE
5189	!
5190	!-- rc_tot is not yet set:
5191	ready = .FALSE.
5192	!
5193	!-- Default compensation point in special CASEs = 0:
5194	ccomp_tot = 0.0_wp
5195
5196	SELECT CASE( TRIM( compnam ) )
5197	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
5198	!
5199	!-- No separate resistances for HNO3; just one total canopy resistance:
5200	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
5201	!
5202	!-- T < 5 C and snow:
5203	rc_tot = 50.0_wp
5204	ELSE
5205	!
5206	!-- All other circumstances:
5207	rc_tot = 10.0_wp
5208	ENDIF
5209	ready = .TRUE.
5210
5211	CASE( 'NO', 'CO' )
5212	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
5213	rc_tot = 2000.0_wp
5214	ready = .TRUE.
5215	ELSEIF ( nwet == 1 ) THEN !< wet
5216	rc_tot = 2000.0_wp
5217	ready = .TRUE.
5218	ENDIF
5219	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
5220	!
5221	!-- snow surface:
5222	IF ( nwet == 9 ) THEN
5223	!
5224	!-- To be activated when snow is implemented
5225	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
5226	ready = .TRUE.
5227	ENDIF
5228	CASE default
5229	message_string = 'Component '// TRIM( compnam ) // ' not supported'
5230	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
5231	END SELECT
5232
5233	END SUBROUTINE rc_special
5234
5235
5236	!--------------------------------------------------------------------------------------------------!
5237	! Description:
5238	! ------------
5239	!> Subroutine to compute external conductance
5240	!--------------------------------------------------------------------------------------------------!
5241	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
5242
5243	!
5244	!-- Input/output variables:
5245	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
5246	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
5247	!< iratns = 1: low NH3/SO2
5248	!< iratns = 2: high NH3/SO2
5249	!< iratns = 3: very low NH3/SO2
5250
5251	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
5252
5253	LOGICAL, INTENT(IN) :: sai_present
5254
5255	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5256	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
5257	REAL(wp), INTENT(IN) :: t !< temperature (C)
5258
5259	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5260
5261	SELECT CASE( TRIM( compnam ) )
5262
5263	CASE( 'NO2' )
5264	CALL rw_constant( 2000.0_wp, sai_present, gw )
5265
5266	CASE( 'NO', 'CO' )
5267	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
5268
5269	CASE( 'O3' )
5270	CALL rw_constant( 2500.0_wp, sai_present, gw )
5271
5272	CASE( 'SO2' )
5273	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
5274
5275	CASE( 'NH3' )
5276	CALL rw_nh3_sutton( t, rh, sai_present, gw )
5277	!
5278	!-- Conversion from leaf resistance to canopy resistance by multiplying with sai:
5279	gw = sai * gw
5280
5281	CASE default
5282	message_string = 'Component '// TRIM( compnam ) // ' not supported'
5283	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
5284	END SELECT
5285
5286	END SUBROUTINE rc_gw
5287
5288
5289	!--------------------------------------------------------------------------------------------------!
5290	! Description:
5291	! ------------
5292	!> Subroutine to compute external leaf conductance for SO2
5293	!--------------------------------------------------------------------------------------------------!
5294	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
5295
5296	!
5297	!-- Input/output variables:
5298	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
5299	!< iratns = 1: low NH3/SO2
5300	!< iratns = 2: high NH3/SO2
5301	!< iratns = 3: very low NH3/SO2
5302	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
5303
5304	LOGICAL, INTENT(IN) :: sai_present
5305
5306	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5307	REAL(wp), INTENT(IN) :: t !< temperature (C)
5308
5309	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5310	!
5311	!-- Local variables:
5312	REAL(wp) :: rw !< external leaf resistance (s/m)
5313	!
5314	!-- Check if vegetation present:
5315	IF ( sai_present ) THEN
5316
5317	IF ( nwet == 0 ) THEN
5318	!
5319	!-- ------------------------
5320	!-- dry surface
5321	!-- ------------------------
5322	!-- T > -1 C
5323	IF ( t > -1.0_wp ) THEN
5324	IF ( rh < 81.3_wp ) THEN
5325	rw = 25000.0_wp * EXP( -0.0693_wp * rh )
5326	ELSE
5327	rw = 0.58e12 * EXP( -0.278_wp * rh ) + 10.0_wp
5328	ENDIF
5329	ELSE
5330	! -5 C < T <= -1 C
5331	IF ( t > -5.0_wp ) THEN
5332	rw = 200.0_wp
5333	ELSE
5334	! T <= -5 C
5335	rw = 500.0_wp
5336	ENDIF
5337	ENDIF
5338	ELSE
5339	!
5340	!-- ------------------------
5341	!-- wet surface
5342	!-- ------------------------
5343	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
5344	ENDIF
5345	!
5346	!-- Very low NH3/SO2 ratio:
5347	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
5348	!
5349	!-- Conductance:
5350	gw = 1.0_wp / rw
5351	ELSE
5352	!
5353	!-- No vegetation:
5354	gw = 0.0_wp
5355	ENDIF
5356
5357	END SUBROUTINE rw_so2
5358
5359
5360	!--------------------------------------------------------------------------------------------------!
5361	! Description:
5362	! ------------
5363	!> Subroutine to compute external leaf conductance for NH3, following Sutton & Fowler, 1993
5364	!--------------------------------------------------------------------------------------------------!
5365	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
5366
5367	!
5368	!-- Input/output variables:
5369	LOGICAL, INTENT(IN) :: sai_present
5370
5371	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5372	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
5373
5374	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5375	!
5376