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source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 4650

Last change on this file since 4650 was 4637, checked in by suehring, 5 years ago
Avoid usage of omp_lib, instead declare omp_get_thread_num explicitly
Property svn:keywords set to `Id`
File size: 266.3 KB

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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 4637 2020-08-07 07:49:33Z raasch $
28	! Avoid usage of omp_lib, instead declare omp_get_thread_num explicitly
29	!
30	! 4636 2020-08-06 14:10:12Z resler
31	! Fix bugs in OpenMP directives
32	!
33	! 4636 2020-08-06 14:10:12Z suehring
34	! - Bugfix in variable name separation in profile-output initialization
35	! - Bugfix in counting the number of chemistry profiles
36	!
37	! 4581 2020-06-29 08:49:58Z suehring
38	! Enable output of resolved-scale vertical fluxes of chemical species.
39	!
40	! 4577 2020-06-25 09:53:58Z raasch
41	! further re-formatting to follow the PALM coding standard
42	!
43	! 4559 2020-06-11 08:51:48Z raasch
44	! file re-formatted to follow the PALM coding standard
45	!
46	! 4550 2020-05-29 15:22:13Z raasch
47	! bugfix for reading local restart data
48	!
49	! 4544 2020-05-21 14:43:05Z raasch
50	! conc_av changed from pointer to allocatable array, array spec_conc_av removed
51	!
52	! 4542 2020-05-19 15:45:12Z raasch
53	! redundant if statement removed
54	!
55	! 4535 2020-05-15 12:07:23Z raasch
56	! bugfix for restart data format query
57	!
58	! 4517 2020-05-03 14:29:30Z raasch
59	! added restart with MPI-IO
60	!
61	! 4511 2020-04-30 12:20:40Z raasch
62	! decycling replaced by explicit setting of lateral boundary conditions
63	!
64	! 4487 2020-04-03 09:38:20Z raasch
65	! bugfix for subroutine calls that contain the decycle_chem switches as arguments
66	!
67	! 4481 2020-03-31 18:55:54Z maronga
68	! use statement for exchange horiz added,
69	! bugfix for call of exchange horiz 2d
70	!
71	! 4442 2020-03-04 19:21:13Z suehring
72	! Change order of dimension in surface array %frac to allow for better
73	! vectorization.
74	!
75	! 4441 2020-03-04 19:20:35Z suehring
76	! in subroutine chem_init (ECC)
77	! - allows different init paths emission data for legacy mode emission and on-demand mode in
78	! subroutine chem_init_internal (ECC)
79	! - reads netcdf file only when legacy mode is activated (i.e., emiss_read_legacy_mode = .TRUE.)
80	! otherwise file is read once at the beginning to obtain header information, and emission data
81	! are extracted on an on-demand basis
82	!
83	! 4372 2020-01-14 10:20:35Z banzhafs
84	! chem_parin : added handler for new namelist item emiss_legacy_read_mode (ECC) added messages
85	! CM0465 - legacy read mode selection
86	! CM0466 - legacy read mode force selection
87	! CM0467 - new read mode selection
88	!
89	! 4370 2020-01-10 14:00:44Z raasch
90	! vector directives added to force vectorization on Intel19 compiler
91	!
92	! 4346 2019-12-18 11:55:56Z motisi
93	! Introduction of wall_flags_total_0, which currently sets bits based on static topography
94	! information used in wall_flags_static_0
95	!
96	! 4329 2019-12-10 15:46:36Z motisi
97	! Renamed wall_flags_0 to wall_flags_static_0
98	!
99	! 4306 2019-11-25 12:04:48Z banzhafs
100	! Corretion for r4304 commit
101	!
102	! 4304 2019-11-25 10:43:03Z banzhafs
103	! Precision clean-up in drydepo_aero_zhang_vd subroutine
104	!
105	! 4292 2019-11-11 13:04:50Z banzhafs
106	! Bugfix for r4290
107	!
108	! 4290 2019-11-11 12:06:14Z banzhafs
109	! Bugfix in sedimentation resistance calculation in drydepo_aero_zhang_vd subroutine
110	!
111	! 4273 2019-10-24 13:40:54Z monakurppa
112	! Add logical switches nesting_chem and nesting_offline_chem (both .TRUE. by default)
113	!
114	! 4272 2019-10-23 15:18:57Z schwenkel
115	! Further modularization of boundary conditions: moved boundary conditions to respective modules
116	!
117	! 4268 2019-10-17 11:29:38Z schwenkel
118	! Moving module specific boundary conditions from time_integration to module
119	!
120	! 4230 2019-09-11 13:58:14Z suehring
121	! Bugfix, initialize mean profiles also in restart runs. Also initialize array used for Runge-Kutta
122	! tendecies in restart runs.
123	!
124	! 4227 2019-09-10 18:04:34Z gronemeier
125	! implement new palm_date_time_mod
126	!
127	! 4182 2019-08-22 15:20:23Z scharf
128	! Corrected "Former revisions" section
129	!
130	! 4167 2019-08-16 11:01:48Z suehring
131	! Changed behaviour of masked output over surface to follow terrain and ignore buildings
132	! (J.Resler, T.Gronemeier)
133	!
134	! 4166 2019-08-16 07:54:21Z resler
135	! Bugfix in decycling
136	!
137	! 4115 2019-07-24 12:50:49Z suehring
138	! Fix faulty IF statement in decycling initialization
139	!
140	! 4110 2019-07-22 17:05:21Z suehring
141	! - Decycling boundary conditions are only set at the ghost points not on the prognostic grid points
142	! - Allocation and initialization of special advection flags cs_advc_flags_s used for chemistry.
143	! These are exclusively used for chemical species in order to distinguish from the usually-used
144	! flags which might be different when decycling is applied in combination with cyclic boundary
145	! conditions.
146	! Moreover, cs_advc_flags_s considers extended zones around buildings where first-order upwind
147	! scheme is applied for the horizontal advection terms, in order to overcome high concentration
148	! peaks due to stationary numerical oscillations caused by horizontal advection discretization.
149	!
150	! 4109 2019-07-22 17:00:34Z suehring
151	! Slightly revise setting of boundary conditions at horizontal walls, use data-structure offset
152	! index instead of pre-calculate it for each facing
153	!
154	! 4080 2019-07-09 18:17:37Z suehring
155	! Restore accidantly removed limitation to positive values
156	!
157	! 4079 2019-07-09 18:04:41Z suehring
158	! Application of monotonic flux limiter for the vertical scalar advection up to the topography top
159	! (only for the cache-optimized version at the moment).
160	!
161	! 4069 2019-07-01 14:05:51Z Giersch
162	! Masked output running index mid has been introduced as a local variable to avoid runtime error
163	! (Loop variable has been modified) in time_integration
164	!
165	! 4029 2019-06-14 14:04:35Z raasch
166	! nest_chemistry option removed
167	!
168	! 4004 2019-05-24 11:32:38Z suehring
169	! in subroutine chem_parin check emiss_lod / mod_emis only when emissions_anthropogenic is activated
170	! in namelist (E.C. Chan)
171	!
172	! 3968 2019-05-13 11:04:01Z suehring
173	! - added "emiss_lod" which serves the same function as "mode_emis" both will be synchronized with
174	! emiss_lod having pirority over mode_emis (see informational messages)
175	! - modified existing error message and introduced new informational messages
176	! - CM0436 - now also applies to invalid LOD settings
177	! - CM0463 - emiss_lod take precedence in case of conflict with mod_emis
178	! - CM0464 - emiss_lod valued assigned based on mode_emis if undefined
179	!
180	! 3930 2019-04-24 14:57:18Z forkel
181	! Changed chem_non_transport_physics to chem_non_advective_processes
182	!
183	! 3929 2019-04-24 12:52:08Z banzhafs
184	! Correct/complete module_interface introduction for chemistry model
185	! Add subroutine chem_exchange_horiz_bounds
186	! Bug fix deposition
187	!
188	! 3784 2019-03-05 14:16:20Z banzhafs
189	! 2D output of emission fluxes
190	!
191	! 3784 2019-03-05 14:16:20Z banzhafs
192	! Bugfix, uncomment erroneous commented variable used for dry deposition.
193	! Bugfix in 3D emission output.
194	!
195	! 3784 2019-03-05 14:16:20Z banzhafs
196	! Changes related to global restructuring of location messages and introduction
197	! of additional debug messages
198	!
199	! 3784 2019-03-05 14:16:20Z banzhafs
200	! some formatting of the deposition code
201	!
202	! 3784 2019-03-05 14:16:20Z banzhafs
203	! some formatting
204	!
205	! 3784 2019-03-05 14:16:20Z banzhafs
206	! added cs_mech to USE chem_gasphase_mod
207	!
208	! 3784 2019-03-05 14:16:20Z banzhafs
209	! renamed get_mechanismname to get_mechanism_name
210	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
211	!
212	! 3784 2019-03-05 14:16:20Z banzhafs
213	! Unused variables removed/taken care of
214	!
215	! 3784 2019-03-05 14:16:20Z forkel
216	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
217	!
218	! 3783 2019-03-05 13:23:50Z forkel
219	! Removed forgotte write statements an some unused variables (did not touch the parts related to
220	! deposition)
221	!
222	! 3780 2019-03-05 11:19:45Z forkel
223	! Removed READ from unit 10, added CALL get_mechanismname
224	!
225	! 3767 2019-02-27 08:18:02Z raasch
226	! unused variable for file index removed from rrd-subroutines parameter list
227	!
228	! 3738 2019-02-12 17:00:45Z suehring
229	! Clean-up debug prints
230	!
231	! 3737 2019-02-12 16:57:06Z suehring
232	! Enable mesoscale offline nesting for chemistry variables as well as initialization of chemistry
233	! via dynamic input file.
234	!
235	! 3719 2019-02-06 13:10:18Z kanani
236	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call to prognostic_equations
237	! for better overview
238	!
239	! 3700 2019-01-26 17:03:42Z knoop
240	! Some interface calls moved to module_interface + cleanup
241	!
242	! 3664 2019-01-09 14:00:37Z forkel
243	! Replaced misplaced location message by @todo
244	!
245	! 3654 2019-01-07 16:31:57Z suehring
246	! Disable misplaced location message
247	!
248	! 3652 2019-01-07 15:29:59Z forkel
249	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
250	!
251	! 2718 2018-01-02 08:49:38Z maronga
252	! Initial revision
253	!
254	!
255	!
256	!
257	! Authors:
258	! --------
259	! @author Renate Forkel
260	! @author Farah Kanani-Suehring
261	! @author Klaus Ketelsen
262	! @author Basit Khan
263	! @author Sabine Banzhaf
264	!
265	!
266	!--------------------------------------------------------------------------------------------------!
267	! Description:
268	! ------------
269	!> Chemistry model for PALM-4U
270	!> @todo Extend chem_species type by nspec and nvar as addititional elements (RF)
271	!> @todo Check possibility to reduce dimension of chem_species%conc from nspec to nvar (RF)
272	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not allowed to use the
273	!> chemistry model in a precursor run and additionally not using it in a main run
274	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
275	!> @todo Separate boundary conditions for each chem spcs to be implemented
276	!> @todo Currently only total concentration are calculated. Resolved, parameterized and chemistry
277	!> fluxes although partially and some completely coded but are not operational/activated in
278	!> this version. bK.
279	!> @todo slight differences in passive scalar and chem spcs when chem reactions turned off. Need to
280	!> be fixed. bK
281	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
282	!> @todo chemistry error messages
283	!
284	!--------------------------------------------------------------------------------------------------!
285
286	MODULE chemistry_model_mod
287
288	USE advec_s_pw_mod, &
289	ONLY: advec_s_pw
290
291	USE advec_s_up_mod, &
292	ONLY: advec_s_up
293
294	USE advec_ws, &
295	ONLY: advec_s_ws, ws_init_flags_scalar
296
297	USE diffusion_s_mod, &
298	ONLY: diffusion_s
299
300	USE kinds, &
301	ONLY: iwp, wp
302
303	USE indices, &
304	ONLY: advc_flags_s, &
305	nbgp, nx, nxl, nxlg, nxr, nxrg, ny, nyn, nyng, nys, nysg, nz, nzb, nzt, &
306	wall_flags_total_0
307
308	USE pegrid, &
309	ONLY: myid, threads_per_task
310
311	USE bulk_cloud_model_mod, &
312	ONLY: bulk_cloud_model
313
314	USE control_parameters, &
315	ONLY: air_chemistry, &
316	bc_dirichlet_l, &
317	bc_dirichlet_n, &
318	bc_dirichlet_r, &
319	bc_dirichlet_s, &
320	bc_radiation_l, &
321	bc_lr_cyc, &
322	bc_ns_cyc, &
323	bc_radiation_n, &
324	bc_radiation_r, &
325	bc_radiation_s, &
326	debug_output, &
327	dt_3d, &
328	humidity, &
329	initializing_actions, &
330	intermediate_timestep_count, &
331	intermediate_timestep_count_max, &
332	max_pr_user, &
333	message_string, &
334	monotonic_limiter_z, &
335	omega, &
336	restart_data_format_output, &
337	scalar_advec, &
338	timestep_scheme, &
339	tsc, &
340	use_prescribed_profile_data, &
341	ws_scheme_sca
342
343	USE arrays_3d, &
344	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
345
346	USE chem_gasphase_mod, &
347	ONLY: atol, chem_gasphase_integrate, cs_mech, get_mechanism_name, nkppctrl, &
348	nmaxfixsteps, nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
349
350	USE chem_modules
351
352	USE chem_photolysis_mod, &
353	ONLY: photolysis_control
354
355	USE cpulog, &
356	ONLY: cpu_log, log_point_s
357
358	USE restart_data_mpi_io_mod, &
359	ONLY: rrd_mpi_io, rd_mpi_io_check_array, wrd_mpi_io
360
361	USE statistics
362
363	USE surface_mod, &
364	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
365
366	IMPLICIT NONE
367
368	PRIVATE
369	SAVE
370
371	INTEGER, DIMENSION(nkppctrl) :: icntrl !< 20 integer parameters for fine tuning KPP code
372
373	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
374
375	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< 20 real parameters for fine tuning of KPP code
376	!< (e.g starting internal timestep of solver)
377
378	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1 !< pointer for swapping of timelevels for conc
379	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2 !< pointer for swapping of timelevels for conc
380	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3 !< pointer for swapping of timelevels for conc
381	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1 !< pointer for phtolysis frequncies
382	!< (only 1 timelevel required) (e.g. solver type)
383
384	!
385	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
386	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
387	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
388	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
389	!
390	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
391	INTEGER(iwp) :: ilu_grass = 1
392	INTEGER(iwp) :: ilu_arable = 2
393	INTEGER(iwp) :: ilu_permanent_crops = 3
394	INTEGER(iwp) :: ilu_coniferous_forest = 4
395	INTEGER(iwp) :: ilu_deciduous_forest = 5
396	INTEGER(iwp) :: ilu_water_sea = 6
397	INTEGER(iwp) :: ilu_urban = 7
398	INTEGER(iwp) :: ilu_other = 8
399	INTEGER(iwp) :: ilu_desert = 9
400	INTEGER(iwp) :: ilu_ice = 10
401	INTEGER(iwp) :: ilu_savanna = 11
402	INTEGER(iwp) :: ilu_tropical_forest = 12
403	INTEGER(iwp) :: ilu_water_inland = 13
404	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
405	INTEGER(iwp) :: ilu_semi_natural_veg = 15
406
407	!
408	!-- NH3/SO2 ratio regimes:
409	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
410	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
411	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
412	!
413	!-- Default:
414	INTEGER, PARAMETER :: iratns_default = iratns_low
415	!
416	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
417	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha = (/ 0.009, 0.009, 0.009, 0.006, 0.006, &
418	-999.0, -999., 0.009, -999.0, -999.0, 0.009, 0.006, -999.0, 0.009, 0.008 /)*4.57
419	!
420	!-- Set temperatures per land use for f_temp
421	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999.0, &
422	-999.0, 12.0, -999.0, -999.0, 12.0, 0.0, -999.0, 12.0, 8.0/)
423	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999.0, &
424	-999.0, 26.0, -999.0, -999.0, 26.0, 20.0, -999.0, 26.0, 24.0 /)
425	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999.0, &
426	-999.0, 40.0, -999.0, -999.0, 40.0, 35.0, -999.0, 40.0, 39.0 /)
427	!
428	!-- Set f_min:
429	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: f_min = (/ 0.01, 0.01, 0.01, 0.1, 0.1, -999.0, &
430	-999.0, 0.01, -999.0, -999.0, 0.01, 0.1, -999.0, 0.01, 0.04/)
431
432	!
433	!-- Set maximal conductance (m/s)
434	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
435	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270.0, 300.0, 300.0, 140.0, 150.0, &
436	-999.0, -999.0, 270.0, -999.0, -999.0, 270.0, 150.0, -999.0, 300.0, 422.0 /) / 41000.0
437	!
438	!-- Set max, min for vapour pressure deficit vpd
439	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_max = (/ 1.3, 0.9, 0.9, 0.5, 1.0, -999.0, &
440	-999.0, 1.3, -999.0, -999.0, 1.3, 1.0, -999.0, 0.9, 2.8/)
441	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_min = (/ 3.0, 2.8, 2.8, 3.0, 3.25, -999.0, &
442	-999.0, 3.0, -999.0, -999.0, 3.0, 3.25, -999.0, 2.8, 4.5/)
443
444	PUBLIC nreact
445	PUBLIC nspec !< number of gas phase chemical species including constant compound (e.g. N2)
446	PUBLIC nvar !< number of variable gas phase chemical species (nvar <= nspec)
447	PUBLIC spc_names !< names of gas phase chemical species (come from KPP) (come from KPP)
448	PUBLIC spec_conc_2
449	!
450	!-- Interface section
451	INTERFACE chem_actions
452	MODULE PROCEDURE chem_actions
453	MODULE PROCEDURE chem_actions_ij
454	END INTERFACE chem_actions
455
456	INTERFACE chem_3d_data_averaging
457	MODULE PROCEDURE chem_3d_data_averaging
458	END INTERFACE chem_3d_data_averaging
459
460	INTERFACE chem_boundary_conditions
461	MODULE PROCEDURE chem_boundary_conditions
462	END INTERFACE chem_boundary_conditions
463
464	INTERFACE chem_check_data_output
465	MODULE PROCEDURE chem_check_data_output
466	END INTERFACE chem_check_data_output
467
468	INTERFACE chem_data_output_2d
469	MODULE PROCEDURE chem_data_output_2d
470	END INTERFACE chem_data_output_2d
471
472	INTERFACE chem_data_output_3d
473	MODULE PROCEDURE chem_data_output_3d
474	END INTERFACE chem_data_output_3d
475
476	INTERFACE chem_data_output_mask
477	MODULE PROCEDURE chem_data_output_mask
478	END INTERFACE chem_data_output_mask
479
480	INTERFACE chem_check_data_output_pr
481	MODULE PROCEDURE chem_check_data_output_pr
482	END INTERFACE chem_check_data_output_pr
483
484	INTERFACE chem_check_parameters
485	MODULE PROCEDURE chem_check_parameters
486	END INTERFACE chem_check_parameters
487
488	INTERFACE chem_define_netcdf_grid
489	MODULE PROCEDURE chem_define_netcdf_grid
490	END INTERFACE chem_define_netcdf_grid
491
492	INTERFACE chem_header
493	MODULE PROCEDURE chem_header
494	END INTERFACE chem_header
495
496	INTERFACE chem_init_arrays
497	MODULE PROCEDURE chem_init_arrays
498	END INTERFACE chem_init_arrays
499
500	INTERFACE chem_init
501	MODULE PROCEDURE chem_init
502	END INTERFACE chem_init
503
504	INTERFACE chem_init_profiles
505	MODULE PROCEDURE chem_init_profiles
506	END INTERFACE chem_init_profiles
507
508	INTERFACE chem_integrate
509	MODULE PROCEDURE chem_integrate_ij
510	END INTERFACE chem_integrate
511
512	INTERFACE chem_parin
513	MODULE PROCEDURE chem_parin
514	END INTERFACE chem_parin
515
516	INTERFACE chem_non_advective_processes
517	MODULE PROCEDURE chem_non_advective_processes
518	MODULE PROCEDURE chem_non_advective_processes_ij
519	END INTERFACE chem_non_advective_processes
520
521	INTERFACE chem_exchange_horiz_bounds
522	MODULE PROCEDURE chem_exchange_horiz_bounds
523	END INTERFACE chem_exchange_horiz_bounds
524
525	INTERFACE chem_prognostic_equations
526	MODULE PROCEDURE chem_prognostic_equations
527	MODULE PROCEDURE chem_prognostic_equations_ij
528	END INTERFACE chem_prognostic_equations
529
530	INTERFACE chem_rrd_local
531	MODULE PROCEDURE chem_rrd_local_ftn
532	MODULE PROCEDURE chem_rrd_local_mpi
533	END INTERFACE chem_rrd_local
534
535	INTERFACE chem_statistics
536	MODULE PROCEDURE chem_statistics
537	END INTERFACE chem_statistics
538
539	INTERFACE chem_swap_timelevel
540	MODULE PROCEDURE chem_swap_timelevel
541	END INTERFACE chem_swap_timelevel
542
543	INTERFACE chem_wrd_local
544	MODULE PROCEDURE chem_wrd_local
545	END INTERFACE chem_wrd_local
546
547	INTERFACE chem_depo
548	MODULE PROCEDURE chem_depo
549	END INTERFACE chem_depo
550
551	INTERFACE drydepos_gas_depac
552	MODULE PROCEDURE drydepos_gas_depac
553	END INTERFACE drydepos_gas_depac
554
555	INTERFACE rc_special
556	MODULE PROCEDURE rc_special
557	END INTERFACE rc_special
558
559	INTERFACE rc_gw
560	MODULE PROCEDURE rc_gw
561	END INTERFACE rc_gw
562
563	INTERFACE rw_so2
564	MODULE PROCEDURE rw_so2
565	END INTERFACE rw_so2
566
567	INTERFACE rw_nh3_sutton
568	MODULE PROCEDURE rw_nh3_sutton
569	END INTERFACE rw_nh3_sutton
570
571	INTERFACE rw_constant
572	MODULE PROCEDURE rw_constant
573	END INTERFACE rw_constant
574
575	INTERFACE rc_gstom
576	MODULE PROCEDURE rc_gstom
577	END INTERFACE rc_gstom
578
579	INTERFACE rc_gstom_emb
580	MODULE PROCEDURE rc_gstom_emb
581	END INTERFACE rc_gstom_emb
582
583	INTERFACE par_dir_diff
584	MODULE PROCEDURE par_dir_diff
585	END INTERFACE par_dir_diff
586
587	INTERFACE rc_get_vpd
588	MODULE PROCEDURE rc_get_vpd
589	END INTERFACE rc_get_vpd
590
591	INTERFACE rc_gsoil_eff
592	MODULE PROCEDURE rc_gsoil_eff
593	END INTERFACE rc_gsoil_eff
594
595	INTERFACE rc_rinc
596	MODULE PROCEDURE rc_rinc
597	END INTERFACE rc_rinc
598
599	INTERFACE rc_rctot
600	MODULE PROCEDURE rc_rctot
601	END INTERFACE rc_rctot
602
603	INTERFACE drydepo_aero_zhang_vd
604	MODULE PROCEDURE drydepo_aero_zhang_vd
605	END INTERFACE drydepo_aero_zhang_vd
606
607	INTERFACE get_rb_cell
608	MODULE PROCEDURE get_rb_cell
609	END INTERFACE get_rb_cell
610
611
612
613	PUBLIC chem_3d_data_averaging, chem_boundary_conditions, chem_check_data_output, &
614	chem_check_data_output_pr, chem_check_parameters, chem_data_output_2d, &
615	chem_data_output_3d, chem_data_output_mask, chem_define_netcdf_grid, chem_header, &
616	chem_init, chem_init_arrays, chem_init_profiles, chem_integrate, chem_parin, &
617	chem_actions, chem_prognostic_equations, chem_rrd_local, chem_statistics, &
618	chem_swap_timelevel, chem_wrd_local, chem_depo, chem_non_advective_processes, &
619	chem_exchange_horiz_bounds
620
621	CONTAINS
622
623
624	!--------------------------------------------------------------------------------------------------!
625	! Description:
626	! ------------
627	!> Subroutine for averaging 3D data of chemical species. Due to the fact that the averaged chem
628	!> arrays are allocated in chem_init, no if-query concerning the allocation is required (in any
629	!> mode). Attention: If you just specify an averaged output quantity in the _p3dr file during
630	!> restarts the first output includes the time between the beginning of the restart run and the
631	!> first output time (not necessarily the whole averaging_interval you have specified in your
632	!> _p3d/_p3dr file ).
633	!--------------------------------------------------------------------------------------------------!
634	SUBROUTINE chem_3d_data_averaging( mode, variable )
635
636	USE control_parameters
637
638	USE exchange_horiz_mod, &
639	ONLY: exchange_horiz_2d
640
641
642	CHARACTER (LEN=*) :: mode !<
643	CHARACTER (LEN=*) :: variable !<
644
645	LOGICAL :: match_def !< flag indicating default-type surface
646	LOGICAL :: match_lsm !< flag indicating natural-type surface
647	LOGICAL :: match_usm !< flag indicating urban-type surface
648
649	INTEGER(iwp) :: i !< grid index x direction
650	INTEGER(iwp) :: j !< grid index y direction
651	INTEGER(iwp) :: k !< grid index z direction
652	INTEGER(iwp) :: lsp !< running index for chem spcs
653	INTEGER(iwp) :: m !< running index surface type
654
655	IF ( ( variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
656
657	IF ( mode == 'allocate' ) THEN
658
659	DO lsp = 1, nspec
660	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
661	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
662	IF ( .NOT. ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
663	ALLOCATE( chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
664	chem_species(lsp)%conc_av = 0.0_wp
665	ENDIF
666	ENDIF
667	ENDDO
668
669	ELSEIF ( mode == 'sum' ) THEN
670
671	DO lsp = 1, nspec
672	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
673	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
674	DO i = nxlg, nxrg
675	DO j = nysg, nyng
676	DO k = nzb, nzt+1
677	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) + &
678	chem_species(lsp)%conc(k,j,i)
679	ENDDO
680	ENDDO
681	ENDDO
682	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
683	DO i = nxl, nxr
684	DO j = nys, nyn
685	match_def = surf_def_h(0)%start_index(j,i) <= surf_def_h(0)%end_index(j,i)
686	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
687	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
688
689	IF ( match_def ) THEN
690	m = surf_def_h(0)%end_index(j,i)
691	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) + &
692	surf_def_h(0)%cssws(lsp,m)
693	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
694	m = surf_lsm_h%end_index(j,i)
695	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) + &
696	surf_lsm_h%cssws(lsp,m)
697	ELSEIF ( match_usm ) THEN
698	m = surf_usm_h%end_index(j,i)
699	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) + &
700	surf_usm_h%cssws(lsp,m)
701	ENDIF
702	ENDDO
703	ENDDO
704	ENDIF
705	ENDDO
706
707	ELSEIF ( mode == 'average' ) THEN
708
709	DO lsp = 1, nspec
710	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
711	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
712	DO i = nxlg, nxrg
713	DO j = nysg, nyng
714	DO k = nzb, nzt+1
715	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) / &
716	REAL( average_count_3d, KIND = wp )
717	ENDDO
718	ENDDO
719	ENDDO
720
721	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
722	DO i = nxlg, nxrg
723	DO j = nysg, nyng
724	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) / &
725	REAL( average_count_3d, KIND = wp )
726	ENDDO
727	ENDDO
728	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av )
729	ENDIF
730	ENDDO
731	ENDIF
732
733	ENDIF
734
735	END SUBROUTINE chem_3d_data_averaging
736
737
738	!--------------------------------------------------------------------------------------------------!
739	! Description:
740	! ------------
741	!> Subroutine to initialize and set all boundary conditions for chemical species
742	!--------------------------------------------------------------------------------------------------!
743	SUBROUTINE chem_boundary_conditions( horizontal_conditions_only )
744
745	USE arrays_3d, &
746	ONLY: dzu
747
748	USE surface_mod, &
749	ONLY: bc_h
750
751	INTEGER(iwp) :: i !< grid index x direction.
752	INTEGER(iwp) :: j !< grid index y direction.
753	INTEGER(iwp) :: k !< grid index z direction.
754	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
755	INTEGER(iwp) :: lsp !< running index for chem spcs.
756	INTEGER(iwp) :: m !< running index surface elements.
757
758	LOGICAL, OPTIONAL :: horizontal_conditions_only !< switch to set horizontal bc only
759
760
761	IF ( .NOT. PRESENT( horizontal_conditions_only ) ) THEN
762	!
763	!-- Boundary condtions for chemical species at horizontal walls
764	DO lsp = 1, nspec
765
766	IF ( ibc_cs_b == 0 ) THEN
767	DO l = 0, 1
768	!$OMP PARALLEL DO PRIVATE( i, j, k )
769	DO m = 1, bc_h(l)%ns
770	i = bc_h(l)%i(m)
771	j = bc_h(l)%j(m)
772	k = bc_h(l)%k(m)
773	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
774	chem_species(lsp)%conc(k+bc_h(l)%koff,j,i)
775	ENDDO
776	ENDDO
777
778	ELSEIF ( ibc_cs_b == 1 ) THEN
779	!
780	!-- In boundary_conds there is som extra loop over m here for passive tracer
781	!> TODO: clarify the meaning of the above comment. Explain in more detail or remove it. (Siggi)
782	DO l = 0, 1
783	!$OMP PARALLEL DO PRIVATE( i, j, k )
784	DO m = 1, bc_h(l)%ns
785	i = bc_h(l)%i(m)
786	j = bc_h(l)%j(m)
787	k = bc_h(l)%k(m)
788	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = chem_species(lsp)%conc_p(k,j,i)
789	ENDDO
790	ENDDO
791	ENDIF
792
793	ENDDO ! end lsp loop
794
795	!
796	!-- Top boundary conditions for chemical species - Should this not be done for all species?
797	!> TODO: This question also needs to be clarified. I guess it can be removed because the loop
798	!> already runs over all species? (Siggi)
799	DO lsp = 1, nspec
800	IF ( ibc_cs_t == 0 ) THEN
801	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
802	ELSEIF ( ibc_cs_t == 1 ) THEN
803	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
804	ELSEIF ( ibc_cs_t == 2 ) THEN
805	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + &
806	bc_cs_t_val(lsp) * dzu(nzt+1)
807	ENDIF
808	ENDDO
809
810	!
811	!-- Lateral boundary conditions.
812	!-- Dirichlet conditions have been already set when chem_species concentration is initialized.
813	!-- The initially set value is not touched during time integration, hence, this boundary value
814	!-- remains at a constant value.
815	!-- Neumann conditions:
816	IF ( bc_radiation_cs_s ) THEN
817	DO lsp = 1, nspec
818	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
819	ENDDO
820	ENDIF
821	IF ( bc_radiation_cs_n ) THEN
822	DO lsp = 1, nspec
823	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
824	ENDDO
825	ENDIF
826	IF ( bc_radiation_cs_l ) THEN
827	DO lsp = 1, nspec
828	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
829	ENDDO
830	ENDIF
831	IF ( bc_radiation_cs_r ) THEN
832	DO lsp = 1, nspec
833	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
834	ENDDO
835	ENDIF
836
837	!-- For testing: set Dirichlet conditions for all boundaries
838	! IF ( bc_dirichlet_cs_s ) THEN
839	! DO lsp = 1, nspec
840	! DO i = nxlg, nxrg
841	! DO j = nysg, nys-1
842	! DO k = nzb, nzt
843	! IF ( k /= nzb ) THEN
844	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
845	! ELSE
846	! flag = 1.0
847	! ENDIF
848	! chem_species(lsp)%conc_p(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
849	! ENDDO
850	! ENDDO
851	! ENDDO
852	! ENDDO
853	! ENDIF
854	! IF ( bc_dirichlet_cs_n ) THEN
855	! DO lsp = 1, nspec
856	! DO i = nxlg, nxrg
857	! DO j = nyn+1, nyng
858	! DO k = nzb, nzt
859	! IF ( k /= nzb ) THEN
860	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
861	! ELSE
862	! flag = 1.0
863	! ENDIF
864	! chem_species(lsp)%conc_p(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
865	! ENDDO
866	! ENDDO
867	! ENDDO
868	! ENDDO
869	! ENDIF
870	! IF ( bc_dirichlet_cs_l ) THEN
871	! DO lsp = 1, nspec
872	! DO i = nxlg, nxl-1
873	! DO j = nysg, nyng
874	! DO k = nzb, nzt
875	! IF ( k /= nzb ) THEN
876	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
877	! ELSE
878	! flag = 1.0
879	! ENDIF
880	! chem_species(lsp)%conc_p(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
881	! ENDDO
882	! ENDDO
883	! ENDDO
884	! ENDDO
885	! ENDIF
886	! IF ( bc_dirichlet_cs_r ) THEN
887	! DO lsp = 1, nspec
888	! DO i = nxr+1, nxrg
889	! DO j = nysg, nyng
890	! DO k = nzb, nzt
891	! IF ( k /= nzb ) THEN
892	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
893	! ELSE
894	! flag = 1.0
895	! ENDIF
896	! chem_species(lsp)%conc_p(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
897	! ENDDO
898	! ENDDO
899	! ENDDO
900	! ENDDO
901	! ENDIF
902
903	ELSE
904	!
905	!-- Lateral Neumann booundary conditions for timelevel t.
906	!-- This branch is executed when routine is called after the non-advective processes / before the
907	!-- prognostic equations.
908	IF ( bc_radiation_cs_s ) THEN
909	DO lsp = 1, nspec
910	chem_species(lsp)%conc(:,nys-1,:) = chem_species(lsp)%conc(:,nys,:)
911	ENDDO
912	ENDIF
913	IF ( bc_radiation_cs_n ) THEN
914	DO lsp = 1, nspec
915	chem_species(lsp)%conc(:,nyn+1,:) = chem_species(lsp)%conc(:,nyn,:)
916	ENDDO
917	ENDIF
918	IF ( bc_radiation_cs_l ) THEN
919	DO lsp = 1, nspec
920	chem_species(lsp)%conc(:,:,nxl-1) = chem_species(lsp)%conc(:,:,nxl)
921	ENDDO
922	ENDIF
923	IF ( bc_radiation_cs_r ) THEN
924	DO lsp = 1, nspec
925	chem_species(lsp)%conc(:,:,nxr+1) = chem_species(lsp)%conc(:,:,nxr)
926	ENDDO
927	ENDIF
928
929	!-- For testing: set Dirichlet conditions for all boundaries
930	! IF ( bc_dirichlet_cs_s ) THEN
931	! DO lsp = 1, nspec
932	! DO i = nxlg, nxrg
933	! DO j = nysg, nys-1
934	! DO k = nzb, nzt
935	! IF ( k /= nzb ) THEN
936	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
937	! ELSE
938	! flag = 1.0
939	! ENDIF
940	! chem_species(lsp)%conc(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
941	! ENDDO
942	! ENDDO
943	! ENDDO
944	! ENDDO
945	! ENDIF
946	! IF ( bc_dirichlet_cs_n ) THEN
947	! DO lsp = 1, nspec
948	! DO i = nxlg, nxrg
949	! DO j = nyn+1, nyng
950	! DO k = nzb, nzt
951	! IF ( k /= nzb ) THEN
952	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
953	! ELSE
954	! flag = 1.0
955	! ENDIF
956	! chem_species(lsp)%conc(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
957	! ENDDO
958	! ENDDO
959	! ENDDO
960	! ENDDO
961	! ENDIF
962	! IF ( bc_dirichlet_cs_l ) THEN
963	! DO lsp = 1, nspec
964	! DO i = nxlg, nxl-1
965	! DO j = nysg, nyng
966	! DO k = nzb, nzt
967	! IF ( k /= nzb ) THEN
968	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
969	! ELSE
970	! flag = 1.0
971	! ENDIF
972	! chem_species(lsp)%conc(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
973	! ENDDO
974	! ENDDO
975	! ENDDO
976	! ENDDO
977	! ENDIF
978	! IF ( bc_dirichlet_cs_r ) THEN
979	! DO lsp = 1, nspec
980	! DO i = nxr+1, nxrg
981	! DO j = nysg, nyng
982	! DO k = nzb, nzt
983	! IF ( k /= nzb ) THEN
984	! flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
985	! ELSE
986	! flag = 1.0
987	! ENDIF
988	! chem_species(lsp)%conc(k,j,i) = chem_species(lsp)%conc_pr_init(k) * flag
989	! ENDDO
990	! ENDDO
991	! ENDDO
992	! ENDDO
993	! ENDIF
994
995	ENDIF
996
997	END SUBROUTINE chem_boundary_conditions
998
999
1000	!--------------------------------------------------------------------------------------------------!
1001	! Description:
1002	! ------------
1003	!> Subroutine for checking data output for chemical species
1004	!--------------------------------------------------------------------------------------------------!
1005	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1006
1007
1008	CHARACTER (LEN=*) :: unit !<
1009	CHARACTER (LEN=*) :: var !<
1010
1011	INTEGER(iwp) :: i
1012	INTEGER(iwp) :: ilen
1013	INTEGER(iwp) :: lsp
1014	INTEGER(iwp) :: k
1015
1016	CHARACTER(LEN=16) :: spec_name
1017
1018	!
1019	!-- Next statement is to avoid compiler warnings about unused variables
1020	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1021
1022	unit = 'illegal'
1023
1024	spec_name = TRIM( var(4:) ) !< var 1:3 is 'kc_' or 'em_'.
1025
1026	IF ( TRIM( var(1:3) ) == 'em_' ) THEN
1027	DO lsp=1,nspec
1028	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1029	unit = 'mol m-2 s-1'
1030	ENDIF
1031	!
1032	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code as passive species
1033	!-- (e.g. 'passive' in GASPHASE_PREPROC/mechanisms): set unit to micrograms per m**3 for PM10
1034	!-- and PM25 (PM2.5)
1035	IF (spec_name(1:2) == 'PM') THEN
1036	unit = 'kg m-2 s-1'
1037	ENDIF
1038	ENDDO
1039
1040	ELSE
1041
1042	DO lsp=1,nspec
1043	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1044	unit = 'ppm'
1045	ENDIF
1046	!
1047	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code as passive species
1048	!-- (e.g. 'passive' in GASPHASE_PREPROC/mechanisms): set unit to kilograms per m**3 for PM10
1049	!-- and PM25 (PM2.5)
1050	IF (spec_name(1:2) == 'PM') THEN
1051	unit = 'kg m-3'
1052	ENDIF
1053	ENDDO
1054
1055	DO lsp=1,nphot
1056	IF ( TRIM( spec_name ) == TRIM( phot_frequen(lsp)%name ) ) THEN
1057	unit = 'sec-1'
1058	ENDIF
1059	ENDDO
1060	ENDIF
1061
1062
1063	RETURN
1064	END SUBROUTINE chem_check_data_output
1065
1066
1067	!--------------------------------------------------------------------------------------------------!
1068	! Description:
1069	! ------------
1070	!> Subroutine for checking data output of profiles for chemistry model
1071	!--------------------------------------------------------------------------------------------------!
1072	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1073
1074	USE arrays_3d
1075
1076	USE control_parameters, &
1077	ONLY: data_output_pr, message_string
1078
1079	USE profil_parameter
1080
1081	USE statistics
1082
1083
1084	CHARACTER (LEN=*) :: unit !< unit
1085	CHARACTER (LEN=*) :: variable !< variable name
1086	CHARACTER (LEN=*) :: dopr_unit !< unit
1087	CHARACTER (LEN=16) :: spec_name !< species name extracted from output string
1088
1089	INTEGER(iwp) :: index_start !< start index of the species name in data-output string
1090	INTEGER(iwp) :: index_end !< end index of the species name in data-output string
1091	INTEGER(iwp) :: var_count !< number of data-output quantity
1092	INTEGER(iwp) :: lsp !< running index over species
1093
1094	SELECT CASE ( TRIM( variable(1:3 ) ) )
1095
1096	CASE ( 'kc_' )
1097
1098	IF ( .NOT. air_chemistry ) THEN
1099	message_string = 'data_output_pr = ' // TRIM( data_output_pr(var_count) ) // &
1100	' is not implemented for air_chemistry = .FALSE.'
1101	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1102
1103	ENDIF
1104	!
1105	!-- Output of total fluxes is not allowed to date.
1106	IF ( TRIM( variable(1:4) ) == 'kc_w' ) THEN
1107	IF ( TRIM( variable(1:5) ) /= 'kc_w*' .AND. TRIM( variable(1:5) ) /= 'kc_w"' ) THEN
1108	message_string = 'data_output_pr = ' // TRIM( data_output_pr(var_count) ) // &
1109	' is currently not implemented. Please output resolved- and '// &
1110	'subgrid-scale fluxes individually to obtain the total flux.'
1111	CALL message( 'chem_check_parameters', 'CM0498', 1, 2, 0, 6, 0 )
1112	ENDIF
1113	ENDIF
1114	!
1115	!-- Check for profile output of first-order moments, i.e. variable(4:) equals a species name.
1116	spec_name = TRIM( variable(4:) )
1117	DO lsp = 1, nspec
1118	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1119	cs_pr_count_sp = cs_pr_count_sp + 1
1120	cs_pr_index_sp(cs_pr_count_sp) = lsp
1121	dopr_index(var_count) = pr_palm + cs_pr_count_sp + &
1122	cs_pr_count_fl_sgs + cs_pr_count_fl_res
1123	dopr_unit = 'ppm'
1124	IF ( spec_name(1:2) == 'PM') THEN
1125	dopr_unit = 'kg m-3'
1126	ENDIF
1127	hom(:,2,dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1128	unit = dopr_unit
1129
1130	hom_index_spec(cs_pr_count_sp) = dopr_index(var_count)
1131	ENDIF
1132	ENDDO
1133	!
1134	!-- Check for profile output of fluxes. variable(index_start:index_end) equals a species name.
1135	!-- Start with SGS components.
1136	IF ( TRIM( variable(1:5) ) == 'kc_w"' ) THEN
1137	DO lsp = 1, nspec
1138	index_end = LEN( TRIM( variable ) ) - 1
1139	index_start = 6
1140	spec_name = TRIM( variable(index_start:index_end) )
1141	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1142	cs_pr_count_fl_sgs = cs_pr_count_fl_sgs + 1
1143	cs_pr_index_fl_sgs(cs_pr_count_fl_sgs) = lsp
1144	dopr_index(var_count) = pr_palm + cs_pr_count_sp + &
1145	cs_pr_count_fl_sgs + &
1146	cs_pr_count_fl_res
1147	dopr_unit = 'm ppm s-1'
1148	IF ( spec_name(1:2) == 'PM') THEN
1149	dopr_unit = 'kg m-2 s-1'
1150	ENDIF
1151	hom(:,2,dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1152	unit = dopr_unit
1153
1154	hom_index_fl_sgs(cs_pr_count_fl_sgs) = dopr_index(var_count)
1155	ENDIF
1156	ENDDO
1157	ENDIF
1158	!
1159	!-- Proceed with resolved-scale fluxes.
1160	IF ( TRIM( variable(1:5) ) == 'kc_w*' ) THEN
1161	spec_name = TRIM( variable(6:) )
1162	DO lsp = 1, nspec
1163	index_start = 6
1164	index_end = LEN( TRIM( variable ) ) - 1
1165	spec_name = TRIM( variable(index_start:index_end) )
1166	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1167	cs_pr_count_fl_res = cs_pr_count_fl_res + 1
1168	cs_pr_index_fl_res(cs_pr_count_fl_res) = lsp
1169	dopr_index(var_count) = pr_palm + cs_pr_count_sp + &
1170	cs_pr_count_fl_sgs + &
1171	cs_pr_count_fl_res
1172	dopr_unit = 'm ppm s-1'
1173	IF ( spec_name(1:2) == 'PM') THEN
1174	dopr_unit = 'kg m-2 s-1'
1175	ENDIF
1176	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1177	unit = dopr_unit
1178
1179	hom_index_fl_res(cs_pr_count_fl_res) = dopr_index(var_count)
1180	ENDIF
1181	ENDDO
1182	ENDIF
1183	CASE DEFAULT
1184	unit = 'illegal'
1185
1186	END SELECT
1187
1188	END SUBROUTINE chem_check_data_output_pr
1189
1190
1191	!--------------------------------------------------------------------------------------------------!
1192	! Description:
1193	! ------------
1194	!> Check parameters routine for chemistry_model_mod
1195	!--------------------------------------------------------------------------------------------------!
1196	SUBROUTINE chem_check_parameters
1197
1198	USE control_parameters, &
1199	ONLY: bc_lr, bc_ns
1200
1201	INTEGER (iwp) :: lsp !< running index for chem spcs.
1202	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1203
1204	LOGICAL :: found
1205
1206	!
1207	!-- Check for chemical reactions status
1208	IF ( chem_gasphase_on ) THEN
1209	message_string = 'Chemical reactions: ON'
1210	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1211	ELSEIF ( .NOT. (chem_gasphase_on) ) THEN
1212	message_string = 'Chemical reactions: OFF'
1213	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1214	ENDIF
1215	!
1216	!-- Check for chemistry time-step
1217	IF ( call_chem_at_all_substeps ) THEN
1218	message_string = 'Chemistry is calculated at all meteorology time-step'
1219	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1220	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1221	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1222	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1223	ENDIF
1224	!
1225	!-- Check for photolysis scheme
1226	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1227	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1228	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1229	ENDIF
1230	!
1231	!-- Check for chemical mechanism used
1232	CALL get_mechanism_name
1233	IF ( chem_mechanism /= TRIM( cs_mech ) ) THEN
1234	message_string = &
1235	'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1236	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1237	ENDIF
1238
1239	!
1240	!-- Check bottom boundary condition and set internal steering parameter
1241	IF ( bc_cs_b == 'dirichlet' ) THEN
1242	ibc_cs_b = 0
1243	ELSEIF ( bc_cs_b == 'neumann' ) THEN
1244	ibc_cs_b = 1
1245	ELSE
1246	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
1247	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 )
1248	ENDIF
1249	!
1250	!-- Check top boundary condition and set internal steering parameter
1251	IF ( bc_cs_t == 'dirichlet' ) THEN
1252	ibc_cs_t = 0
1253	ELSEIF ( bc_cs_t == 'neumann' ) THEN
1254	ibc_cs_t = 1
1255	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
1256	ibc_cs_t = 2
1257	ELSEIF ( bc_cs_t == 'nested' ) THEN
1258	ibc_cs_t = 3
1259	ELSE
1260	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
1261	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
1262	ENDIF
1263
1264	!
1265	!-- If nesting_chem = .F., set top boundary condition to its default value
1266	IF ( .NOT. nesting_chem .AND. ibc_cs_t == 3 ) THEN
1267	ibc_cs_t = 2
1268	bc_cs_t = 'initial_gradient'
1269	ENDIF
1270
1271	!
1272	!-- Check left and right boundary conditions. First set default value if not set by user.
1273	IF ( bc_cs_l == 'undefined' ) THEN
1274	IF ( bc_lr == 'cyclic' ) THEN
1275	bc_cs_l = 'cyclic'
1276	ELSEIF ( bc_lr == 'dirichlet/radiation' ) THEN
1277	bc_cs_l = 'dirichlet'
1278	ELSEIF ( bc_lr == 'radiation/dirichlet' ) THEN
1279	bc_cs_l = 'neumann'
1280	ENDIF
1281	ENDIF
1282	IF ( bc_cs_r == 'undefined' ) THEN
1283	IF ( bc_lr == 'cyclic' ) THEN
1284	bc_cs_r = 'cyclic'
1285	ELSEIF ( bc_lr == 'dirichlet/radiation' ) THEN
1286	bc_cs_r = 'neumann'
1287	ELSEIF ( bc_lr == 'radiation/dirichlet' ) THEN
1288	bc_cs_r = 'dirichlet'
1289	ENDIF
1290	ENDIF
1291	IF ( bc_cs_l /= 'dirichlet' .AND. bc_cs_l /= 'neumann' .AND. bc_cs_l /= 'cyclic' ) THEN
1292	message_string = 'unknown boundary condition: bc_cs_l = "' // TRIM( bc_cs_l ) // '"'
1293	CALL message( 'chem_check_parameters','PA0505', 1, 2, 0, 6, 0 )
1294	ENDIF
1295	IF ( bc_cs_r /= 'dirichlet' .AND. bc_cs_r /= 'neumann' .AND. bc_cs_r /= 'cyclic' ) THEN
1296	message_string = 'unknown boundary condition: bc_cs_r = "' // TRIM( bc_cs_r ) // '"'
1297	CALL message( 'chem_check_parameters','PA0551', 1, 2, 0, 6, 0 )
1298	ENDIF
1299	!
1300	!-- Check north and south boundary conditions. First set default value if not set by user.
1301	IF ( bc_cs_n == 'undefined' ) THEN
1302	IF ( bc_ns == 'cyclic' ) THEN
1303	bc_cs_n = 'cyclic'
1304	ELSEIF ( bc_ns == 'dirichlet/radiation' ) THEN
1305	bc_cs_n = 'dirichlet'
1306	ELSEIF ( bc_ns == 'radiation/dirichlet' ) THEN
1307	bc_cs_n = 'neumann'
1308	ENDIF
1309	ENDIF
1310	IF ( bc_cs_s == 'undefined' ) THEN
1311	IF ( bc_ns == 'cyclic' ) THEN
1312	bc_cs_s = 'cyclic'
1313	ELSEIF ( bc_ns == 'dirichlet/radiation' ) THEN
1314	bc_cs_s = 'neumann'
1315	ELSEIF ( bc_ns == 'radiation/dirichlet' ) THEN
1316	bc_cs_s = 'dirichlet'
1317	ENDIF
1318	ENDIF
1319	IF ( bc_cs_n /= 'dirichlet' .AND. bc_cs_n /= 'neumann' .AND. bc_cs_n /= 'cyclic' ) THEN
1320	message_string = 'unknown boundary condition: bc_cs_n = "' // TRIM( bc_cs_n ) // '"'
1321	CALL message( 'chem_check_parameters','PA0714', 1, 2, 0, 6, 0 )
1322	ENDIF
1323	IF ( bc_cs_s /= 'dirichlet' .AND. bc_cs_s /= 'neumann' .AND. bc_cs_s /= 'cyclic' ) THEN
1324	message_string = 'unknown boundary condition: bc_cs_s = "' // TRIM( bc_cs_s ) // '"'
1325	CALL message( 'chem_check_parameters','PA0715', 1, 2, 0, 6, 0 )
1326	ENDIF
1327	!
1328	!-- Cyclic conditions must be set identically at opposing boundaries
1329	IF ( ( bc_cs_l == 'cyclic' .AND. bc_cs_r /= 'cyclic' ) .OR. &
1330	( bc_cs_r == 'cyclic' .AND. bc_cs_l /= 'cyclic' ) ) THEN
1331	message_string = 'boundary conditions bc_cs_l and bc_cs_r must both be cyclic or non-cyclic'
1332	CALL message( 'chem_check_parameters','PA0716', 1, 2, 0, 6, 0 )
1333	ENDIF
1334	IF ( ( bc_cs_n == 'cyclic' .AND. bc_cs_s /= 'cyclic' ) .OR. &
1335	( bc_cs_s == 'cyclic' .AND. bc_cs_n /= 'cyclic' ) ) THEN
1336	message_string = 'boundary conditions bc_cs_n and bc_cs_s must both be cyclic or non-cyclic'
1337	CALL message( 'chem_check_parameters','PA0717', 1, 2, 0, 6, 0 )
1338	ENDIF
1339	!
1340	!-- Set the switches that control application of horizontal boundary conditions at the boundaries
1341	!-- of the total domain
1342	IF ( bc_cs_n == 'dirichlet' .AND. nyn == ny ) bc_dirichlet_cs_n = .TRUE.
1343	IF ( bc_cs_n == 'neumann' .AND. nyn == ny ) bc_radiation_cs_n = .TRUE.
1344	IF ( bc_cs_s == 'dirichlet' .AND. nys == 0 ) bc_dirichlet_cs_s = .TRUE.
1345	IF ( bc_cs_s == 'neumann' .AND. nys == 0 ) bc_radiation_cs_s = .TRUE.
1346	IF ( bc_cs_l == 'dirichlet' .AND. nxl == 0 ) bc_dirichlet_cs_l = .TRUE.
1347	IF ( bc_cs_l == 'neumann' .AND. nxl == 0 ) bc_radiation_cs_l = .TRUE.
1348	IF ( bc_cs_r == 'dirichlet' .AND. nxr == nx ) bc_dirichlet_cs_r = .TRUE.
1349	IF ( bc_cs_r == 'neumann' .AND. nxr == nx ) bc_radiation_cs_r = .TRUE.
1350
1351	!
1352	!-- Set the communicator to be used for ghost layer data exchange
1353	!-- 1: cyclic, 2: cyclic along x, 3: cyclic along y, 4: non-cyclic
1354	IF ( bc_cs_l == 'cyclic' ) THEN
1355	IF ( bc_cs_s == 'cyclic' ) THEN
1356	communicator_chem = 1
1357	ELSE
1358	communicator_chem = 2
1359	ENDIF
1360	ELSE
1361	IF ( bc_cs_s == 'cyclic' ) THEN
1362	communicator_chem = 3
1363	ELSE
1364	communicator_chem = 4
1365	ENDIF
1366	ENDIF
1367
1368	!
1369	!-- chem_check_parameters is called before the array chem_species is allocated!
1370	!-- temporary switch of this part of the check
1371	! RETURN !bK commented
1372	!> TODO: this workaround definitely needs to be removed from here!!!
1373	CALL chem_init_internal
1374	!
1375	!-- Check for initial chem species input
1376	lsp_usr = 1
1377	lsp = 1
1378	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1379	found = .FALSE.
1380	DO lsp = 1, nvar
1381	IF ( TRIM( cs_name (lsp_usr) ) == TRIM( chem_species(lsp)%name) ) THEN
1382	found = .TRUE.
1383	EXIT
1384	ENDIF
1385	ENDDO
1386	IF ( .NOT. found ) THEN
1387	message_string = 'Unused/incorrect input for initial surface value: ' // &
1388	TRIM( cs_name(lsp_usr) )
1389	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1390	ENDIF
1391	lsp_usr = lsp_usr + 1
1392	ENDDO
1393	!
1394	!-- Check for surface emission flux chem species
1395	lsp_usr = 1
1396	lsp = 1
1397	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1398	found = .FALSE.
1399	DO lsp = 1, nvar
1400	IF ( TRIM( surface_csflux_name (lsp_usr) ) == TRIM( chem_species(lsp)%name ) ) THEN
1401	found = .TRUE.
1402	EXIT
1403	ENDIF
1404	ENDDO
1405	IF ( .NOT. found ) THEN
1406	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1407	// TRIM( surface_csflux_name(lsp_usr) )
1408	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1409	ENDIF
1410	lsp_usr = lsp_usr + 1
1411	ENDDO
1412
1413	END SUBROUTINE chem_check_parameters
1414
1415
1416	!--------------------------------------------------------------------------------------------------!
1417	! Description:
1418	! ------------
1419	!> Subroutine defining 2D output variables for chemical species
1420	!> @todo: Remove "mode" from argument list, not used.
1421	!--------------------------------------------------------------------------------------------------!
1422	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, two_d, nzb_do, nzt_do, &
1423	fill_value )
1424
1425
1426	CHARACTER (LEN=*) :: grid !<
1427	CHARACTER (LEN=*) :: mode !<
1428	CHARACTER (LEN=*) :: variable !<
1429
1430	INTEGER(iwp) :: av !< flag to control data output of instantaneous or
1431	!< time-averaged data
1432	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1433	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1434
1435	LOGICAL :: found !<
1436	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross
1437	!< sections)
1438
1439	REAL(wp) :: fill_value
1440
1441	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1442
1443	!
1444	!-- local variables.
1445	CHARACTER(LEN=16) :: spec_name
1446	INTEGER(iwp) :: lsp
1447	INTEGER(iwp) :: i !< grid index along x-direction
1448	INTEGER(iwp) :: j !< grid index along y-direction
1449	INTEGER(iwp) :: k !< grid index along z-direction
1450	INTEGER(iwp) :: m !< running indices for surfaces
1451	INTEGER(iwp) :: char_len !< length of a character string
1452	!
1453	!-- Next statement is to avoid compiler warnings about unused variables
1454	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1455
1456	found = .FALSE.
1457	char_len = LEN_TRIM( variable )
1458
1459	spec_name = TRIM( variable(4:char_len-3) )
1460	!
1461	!-- Output of emission values, i.e. surface fluxes cssws.
1462	IF ( variable(1:3) == 'em_' ) THEN
1463
1464	local_pf = 0.0_wp
1465
1466	DO lsp = 1, nvar
1467	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1468	!
1469	!-- No average output for now.
1470	DO m = 1, surf_lsm_h%ns
1471	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) = &
1472	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) &
1473	+ surf_lsm_h%cssws(lsp,m)
1474	ENDDO
1475	DO m = 1, surf_usm_h%ns
1476	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) = &
1477	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) &
1478	+ surf_usm_h%cssws(lsp,m)
1479	ENDDO
1480	grid = 'zu'
1481	found = .TRUE.
1482	ENDIF
1483	ENDDO
1484
1485	ELSE
1486
1487	DO lsp=1,nspec
1488	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) .AND. &
1489	( (variable(char_len-2:) == '_xy') .OR. &
1490	(variable(char_len-2:) == '_xz') .OR. &
1491	(variable(char_len-2:) == '_yz') ) ) THEN
1492	!
1493	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1494	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1495	! TRIM( chem_species(lsp)%name )
1496	IF (av == 0) THEN
1497	DO i = nxl, nxr
1498	DO j = nys, nyn
1499	DO k = nzb_do, nzt_do
1500	local_pf(i,j,k) = MERGE( &
1501	chem_species(lsp)%conc(k,j,i), &
1502	REAL( fill_value, KIND = wp ), &
1503	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1504	ENDDO
1505	ENDDO
1506	ENDDO
1507
1508	ELSE
1509	DO i = nxl, nxr
1510	DO j = nys, nyn
1511	DO k = nzb_do, nzt_do
1512	local_pf(i,j,k) = MERGE( &
1513	chem_species(lsp)%conc_av(k,j,i), &
1514	REAL( fill_value, KIND = wp ), &
1515	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1516	ENDDO
1517	ENDDO
1518	ENDDO
1519	ENDIF
1520	grid = 'zu'
1521	found = .TRUE.
1522	ENDIF
1523	ENDDO
1524	ENDIF
1525
1526	RETURN
1527
1528	END SUBROUTINE chem_data_output_2d
1529
1530
1531	!--------------------------------------------------------------------------------------------------!
1532	! Description:
1533	! ------------
1534	!> Subroutine defining 3D output variables for chemical species
1535	!--------------------------------------------------------------------------------------------------!
1536	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1537
1538
1539	USE surface_mod
1540
1541	CHARACTER (LEN=*) :: variable !<
1542
1543	INTEGER(iwp) :: av !<
1544	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1545	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1546
1547	LOGICAL :: found !<
1548
1549	REAL(wp) :: fill_value !<
1550
1551	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1552	!
1553	!-- Local variables
1554	CHARACTER(LEN=16) :: spec_name
1555
1556	INTEGER(iwp) :: i
1557	INTEGER(iwp) :: j
1558	INTEGER(iwp) :: k
1559	INTEGER(iwp) :: m !< running indices for surfaces
1560	INTEGER(iwp) :: l
1561	INTEGER(iwp) :: lsp !< running index for chem spcs
1562
1563
1564	found = .FALSE.
1565	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1566	RETURN
1567	ENDIF
1568
1569	spec_name = TRIM( variable(4:) )
1570
1571	IF ( variable(1:3) == 'em_' ) THEN
1572
1573	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1574	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1575
1576	local_pf = 0.0_wp
1577	!
1578	!-- no average for now
1579	DO m = 1, surf_usm_h%ns
1580	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1581	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) &
1582	+ surf_usm_h%cssws(lsp,m)
1583	ENDDO
1584	DO m = 1, surf_lsm_h%ns
1585	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1586	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) &
1587	+ surf_lsm_h%cssws(lsp,m)
1588	ENDDO
1589	DO l = 0, 3
1590	DO m = 1, surf_usm_v(l)%ns
1591	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1592	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) &
1593	+ surf_usm_v(l)%cssws(lsp,m)
1594	ENDDO
1595	DO m = 1, surf_lsm_v(l)%ns
1596	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1597	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) &
1598	+ surf_lsm_v(l)%cssws(lsp,m)
1599	ENDDO
1600	ENDDO
1601	found = .TRUE.
1602	ENDIF
1603	ENDDO
1604	ELSE
1605	DO lsp = 1, nspec
1606	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1607	!
1608	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1609	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1610	! TRIM( chem_species(lsp)%name )
1611	IF (av == 0) THEN
1612	DO i = nxl, nxr
1613	DO j = nys, nyn
1614	DO k = nzb_do, nzt_do
1615	local_pf(i,j,k) = MERGE( &
1616	chem_species(lsp)%conc(k,j,i), &
1617	REAL( fill_value, KIND = wp ), &
1618	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1619	ENDDO
1620	ENDDO
1621	ENDDO
1622
1623	ELSE
1624
1625	DO i = nxl, nxr
1626	DO j = nys, nyn
1627	DO k = nzb_do, nzt_do
1628	local_pf(i,j,k) = MERGE( &
1629	chem_species(lsp)%conc_av(k,j,i), &
1630	REAL( fill_value, KIND = wp ), &
1631	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1632	ENDDO
1633	ENDDO
1634	ENDDO
1635	ENDIF
1636	found = .TRUE.
1637	ENDIF
1638	ENDDO
1639	ENDIF
1640
1641	RETURN
1642
1643	END SUBROUTINE chem_data_output_3d
1644
1645
1646	!--------------------------------------------------------------------------------------------------!
1647	! Description:
1648	! ------------
1649	!> Subroutine defining mask output variables for chemical species
1650	!--------------------------------------------------------------------------------------------------!
1651	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf, mid )
1652
1653
1654	USE control_parameters
1655
1656	REAL(wp), PARAMETER :: fill_value = -9999.0_wp !< value for the _FillValue attribute
1657
1658	CHARACTER(LEN=16) :: spec_name
1659	CHARACTER(LEN=*) :: variable !<
1660
1661	INTEGER(iwp) :: av !< flag to control data output of instantaneous or
1662	!< time-averaged data
1663	INTEGER(iwp) :: i !< grid index along x-direction
1664	INTEGER(iwp) :: im !< loop index for masked variables
1665	INTEGER(iwp) :: j !< grid index along y-direction
1666	INTEGER(iwp) :: jm !< loop index for masked variables
1667	INTEGER(iwp) :: k !< grid index along z-direction
1668	INTEGER(iwp) :: kk !< masked output index along z-direction
1669	INTEGER(iwp) :: ktt !< k index of highest terrain surface
1670	INTEGER(iwp) :: lsp
1671	INTEGER(iwp) :: mid !< masked output running index
1672
1673	LOGICAL :: found
1674
1675	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: local_pf !<
1676
1677
1678	!
1679	!-- Local variables.
1680
1681	spec_name = TRIM( variable(4:) )
1682	found = .FALSE.
1683
1684	DO lsp=1,nspec
1685	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1686	!
1687	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1688	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1689	! TRIM( chem_species(lsp)%name )
1690	IF (av == 0) THEN
1691	IF ( .NOT. mask_surface(mid) ) THEN
1692
1693	DO i = 1, mask_size_l(mid,1)
1694	DO j = 1, mask_size_l(mid,2)
1695	DO k = 1, mask_size(mid,3)
1696	local_pf(i,j,k) = chem_species(lsp)%conc( mask_k(mid,k), &
1697	mask_j(mid,j), &
1698	mask_i(mid,i) )
1699	ENDDO
1700	ENDDO
1701	ENDDO
1702
1703	ELSE
1704	!
1705	!-- Terrain-following masked output
1706	DO i = 1, mask_size_l(mid,1)
1707	DO j = 1, mask_size_l(mid,2)
1708	!
1709	!-- Get k index of the highest terraing surface
1710	im = mask_i(mid,i)
1711	jm = mask_j(mid,j)
1712	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_total_0(:,jm,im), 5 ) ), &
1713	DIM = 1 ) - 1
1714	DO k = 1, mask_size_l(mid,3)
1715	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1716	!
1717	!-- Set value if not in building
1718	IF ( BTEST( wall_flags_total_0(kk,jm,im), 6 ) ) THEN
1719	local_pf(i,j,k) = fill_value
1720	ELSE
1721	local_pf(i,j,k) = chem_species(lsp)%conc(kk,jm,im)
1722	ENDIF
1723	ENDDO
1724	ENDDO
1725	ENDDO
1726
1727	ENDIF
1728	ELSE
1729	IF ( .NOT. mask_surface(mid) ) THEN
1730
1731	DO i = 1, mask_size_l(mid,1)
1732	DO j = 1, mask_size_l(mid,2)
1733	DO k = 1, mask_size_l(mid,3)
1734	local_pf(i,j,k) = chem_species(lsp)%conc_av( mask_k(mid,k), &
1735	mask_j(mid,j), &
1736	mask_i(mid,i) )
1737	ENDDO
1738	ENDDO
1739	ENDDO
1740
1741	ELSE
1742	!
1743	!-- Terrain-following masked output
1744	DO i = 1, mask_size_l(mid,1)
1745	DO j = 1, mask_size_l(mid,2)
1746	!
1747	!-- Get k index of the highest terraing surface
1748	im = mask_i(mid,i)
1749	jm = mask_j(mid,j)
1750	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_total_0(:,jm,im), 5 )), &
1751	DIM = 1 ) - 1
1752	DO k = 1, mask_size_l(mid,3)
1753	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1754	!
1755	!-- Set value if not in building
1756	IF ( BTEST( wall_flags_total_0(kk,jm,im), 6 ) ) THEN
1757	local_pf(i,j,k) = fill_value
1758	ELSE
1759	local_pf(i,j,k) = chem_species(lsp)%conc_av(kk,jm,im)
1760	ENDIF
1761	ENDDO
1762	ENDDO
1763	ENDDO
1764
1765	ENDIF
1766
1767	ENDIF
1768	found = .TRUE.
1769	EXIT
1770	ENDIF
1771	ENDDO
1772
1773	RETURN
1774
1775	END SUBROUTINE chem_data_output_mask
1776
1777
1778	!--------------------------------------------------------------------------------------------------!
1779	! Description:
1780	! ------------
1781	!> Subroutine defining appropriate grid for netcdf variables.
1782	!> It is called out from subroutine netcdf.
1783	!--------------------------------------------------------------------------------------------------!
1784	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1785
1786
1787	CHARACTER (LEN=*), INTENT(IN) :: var !<
1788
1789	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1790	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1791	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1792
1793	LOGICAL, INTENT(OUT) :: found !<
1794
1795	found = .TRUE.
1796
1797	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for
1798	!< chemistry variables
1799	grid_x = 'x'
1800	grid_y = 'y'
1801	grid_z = 'zu'
1802	ELSE
1803	found = .FALSE.
1804	grid_x = 'none'
1805	grid_y = 'none'
1806	grid_z = 'none'
1807	ENDIF
1808
1809
1810	END SUBROUTINE chem_define_netcdf_grid
1811
1812
1813	!--------------------------------------------------------------------------------------------------!
1814	! Description:
1815	! ------------
1816	!> Subroutine defining header output for chemistry model
1817	!--------------------------------------------------------------------------------------------------!
1818	SUBROUTINE chem_header( io )
1819
1820	CHARACTER (LEN=80) :: docsflux_chr
1821	CHARACTER (LEN=80) :: docsinit_chr
1822
1823	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1824
1825	INTEGER(iwp) :: cs_fixed
1826	INTEGER(iwp) :: lsp !< running index for chem spcs
1827
1828	!
1829	!-- Get name of chemical mechanism from chem_gasphase_mod
1830	CALL get_mechanism_name
1831	!
1832	!-- Write chemistry model header
1833	WRITE( io, 1 )
1834	!
1835	!-- Gasphase reaction status
1836	IF ( chem_gasphase_on ) THEN
1837	WRITE( io, 2 )
1838	ELSE
1839	WRITE( io, 3 )
1840	ENDIF
1841	!
1842	!-- Chemistry time-step
1843	WRITE ( io, 4 ) cs_time_step
1844	!
1845	!-- Emission mode info
1846	!-- At the moment the evaluation is done with both emiss_lod and mode_emis but once salsa has been
1847	!-- migrated to emiss_lod the .OR. mode_emis conditions can be removed (ecc 20190513)
1848	IF ( ( emiss_lod == 1 ) .OR. ( mode_emis == 'DEFAULT' ) ) THEN
1849	WRITE ( io, 5 )
1850	ELSEIF ( ( emiss_lod == 0 ) .OR. ( mode_emis == 'PARAMETERIZED' ) ) THEN
1851	WRITE ( io, 6 )
1852	ELSEIF ( ( emiss_lod == 2 ) .OR. ( mode_emis == 'PRE-PROCESSED' ) ) THEN
1853	WRITE ( io, 7 )
1854	ENDIF
1855	!
1856	!-- Photolysis scheme info
1857	IF ( photolysis_scheme == "simple" ) THEN
1858	WRITE( io, 8 )
1859	ELSEIF (photolysis_scheme == "constant" ) THEN
1860	WRITE( io, 9 )
1861	ENDIF
1862	!
1863	!-- Emission flux info
1864	lsp = 1
1865	docsflux_chr ='Chemical species for surface emission flux: '
1866	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1867	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1868	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1869	WRITE ( io, 10 ) docsflux_chr
1870	docsflux_chr = ' '
1871	ENDIF
1872	lsp = lsp + 1
1873	ENDDO
1874
1875	IF ( docsflux_chr /= '' ) THEN
1876	WRITE ( io, 10 ) docsflux_chr
1877	ENDIF
1878	!
1879	!-- Initialization of Surface and profile chemical species
1880	lsp = 1
1881	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1882	DO WHILE ( cs_name(lsp) /= 'novalue' )
1883	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1884	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1885	WRITE ( io, 11 ) docsinit_chr
1886	docsinit_chr = ' '
1887	ENDIF
1888	lsp = lsp + 1
1889	ENDDO
1890
1891	IF ( docsinit_chr /= '' ) THEN
1892	WRITE ( io, 11 ) docsinit_chr
1893	ENDIF
1894
1895	IF ( nesting_chem ) WRITE( io, 12 ) nesting_chem
1896	IF ( nesting_offline_chem ) WRITE( io, 13 ) nesting_offline_chem
1897
1898	WRITE( io, 14 ) TRIM( bc_cs_b ), TRIM( bc_cs_t ), TRIM( bc_cs_s ), TRIM( bc_cs_n ), &
1899	TRIM( bc_cs_l ), TRIM( bc_cs_r )
1900
1901	!
1902	!-- Number of variable and fix chemical species and number of reactions
1903	cs_fixed = nspec - nvar
1904	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1905	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1906	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1907	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1908
1909
1910	1 FORMAT (//' Chemistry model information:'/' ----------------------------'/)
1911	2 FORMAT (' --> Chemical reactions are turned on')
1912	3 FORMAT (' --> Chemical reactions are turned off')
1913	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1914	5 FORMAT (' --> Emission mode = DEFAULT ')
1915	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1916	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1917	8 FORMAT (' --> Photolysis scheme used = simple ')
1918	9 FORMAT (' --> Photolysis scheme used = constant ')
1919	10 FORMAT (/' ',A)
1920	11 FORMAT (/' ',A)
1921	12 FORMAT (/' Nesting for chemistry variables: ', L1 )
1922	13 FORMAT (/' Offline nesting for chemistry variables: ', L1 )
1923	14 FORMAT (/' Boundary conditions for chemical species:', / &
1924	' bottom/top: ',A10,' / ',A10, / &
1925	' north/south: ',A10,' / ',A10, / &
1926	' left/right: ',A10,' / ',A10)
1927
1928	END SUBROUTINE chem_header
1929
1930
1931	!--------------------------------------------------------------------------------------------------!
1932	! Description:
1933	! ------------
1934	!> Subroutine initializating chemistry_model_mod specific arrays
1935	!--------------------------------------------------------------------------------------------------!
1936	SUBROUTINE chem_init_arrays
1937	!
1938	!-- Please use this place to allocate required arrays
1939
1940	END SUBROUTINE chem_init_arrays
1941
1942
1943	!--------------------------------------------------------------------------------------------------!
1944	! Description:
1945	! ------------
1946	!> Subroutine initializating chemistry_model_mod
1947	!--------------------------------------------------------------------------------------------------!
1948	SUBROUTINE chem_init
1949
1950	!
1951	!-- 20200203 (ECC)
1952	!-- introduced additional interfaces for on-demand emission update
1953
1954	! USE chem_emissions_mod, &
1955	! ONLY: chem_emissions_init
1956
1957	USE chem_emissions_mod, &
1958	ONLY: chem_emissions_header_init, chem_emissions_init
1959
1960	USE netcdf_data_input_mod, &
1961	ONLY: init_3d
1962
1963
1964	INTEGER(iwp) :: i !< running index x dimension
1965	INTEGER(iwp) :: j !< running index y dimension
1966	INTEGER(iwp) :: n !< running index for chemical species
1967
1968
1969	IF ( debug_output ) CALL debug_message( 'chem_init', 'start' )
1970	!
1971	!-- Next statement is to avoid compiler warning about unused variables
1972	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1973	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1974	ilu_urban ) == 0 ) CONTINUE
1975
1976	!
1977	!-- 20200203 (ECC)
1978	!-- Calls specific emisisons initialization subroutines for legacy mode and on-demand mode
1979
1980	! IF ( emissions_anthropogenic ) CALL chem_emissions_init
1981
1982	IF ( emissions_anthropogenic ) THEN
1983
1984	IF ( emiss_read_legacy_mode ) THEN
1985	CALL chem_emissions_init
1986	ELSE
1987	CALL chem_emissions_header_init
1988	ENDIF
1989
1990	ENDIF
1991
1992
1993	!
1994	!-- Chemistry variables will be initialized if availabe from dynamic input file. Note, it is
1995	!-- possible to initialize only part of the chemistry variables from dynamic input.
1996	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1997	DO n = 1, nspec
1998	IF ( init_3d%from_file_chem(n) ) THEN
1999	DO i = nxlg, nxrg
2000	DO j = nysg, nyng
2001	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
2002	ENDDO
2003	ENDDO
2004	ENDIF
2005	ENDDO
2006	ENDIF
2007
2008	IF ( debug_output ) CALL debug_message( 'chem_init', 'end' )
2009
2010	END SUBROUTINE chem_init
2011
2012
2013	!--------------------------------------------------------------------------------------------------!
2014	! Description:
2015	! ------------
2016	!> Subroutine initializating chemistry_model_mod
2017	!> internal workaround for chem_species dependency in chem_check_parameters
2018	!--------------------------------------------------------------------------------------------------!
2019	SUBROUTINE chem_init_internal
2020
2021	USE pegrid
2022
2023	USE netcdf_data_input_mod, &
2024	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
2025	netcdf_data_input_chemistry_data
2026
2027	!
2028	!-- Local variables
2029	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
2030	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
2031	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
2032	INTEGER(iwp) :: lsp !< running index for chem spcs
2033
2034	REAL(wp) :: flag !< flag for masking topography/building grid points
2035	!
2036	!-- 20200203 ECC
2037	!-- reads netcdf data only under legacy mode
2038
2039	! IF ( emissions_anthropogenic ) THEN
2040	! CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
2041	! ENDIF
2042
2043	IF ( emissions_anthropogenic ) THEN
2044	IF ( emiss_read_legacy_mode ) THEN
2045	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
2046	ENDIF
2047	ENDIF
2048
2049	!
2050	!-- Allocate memory for chemical species
2051	ALLOCATE( chem_species(nspec) )
2052	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
2053	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
2054	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
2055	ALLOCATE( phot_frequen(nphot) )
2056	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
2057	ALLOCATE( bc_cs_t_val(nspec) )
2058	!
2059	!-- Initialize arrays
2060	spec_conc_1 (:,:,:,:) = 0.0_wp
2061	spec_conc_2 (:,:,:,:) = 0.0_wp
2062	spec_conc_3 (:,:,:,:) = 0.0_wp
2063
2064	!
2065	!-- Allocate array to store locally summed-up resolved-scale vertical fluxes.
2066	IF ( scalar_advec == 'ws-scheme' ) THEN
2067	ALLOCATE( sums_ws_l(nzb:nzt+1,0:threads_per_task-1,nspec) )
2068	sums_ws_l = 0.0_wp
2069	ENDIF
2070
2071	DO lsp = 1, nspec
2072	chem_species(lsp)%name = spc_names(lsp)
2073
2074	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
2075	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
2076	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
2077
2078	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
2079	chem_species(lsp)%cssws_av = 0.0_wp
2080	!
2081	!-- The following block can be useful when emission module is not applied. &
2082	!-- If emission module is applied the following block will be overwritten.
2083	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
2084	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
2085	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
2086	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
2087	chem_species(lsp)%flux_s_cs = 0.0_wp
2088	chem_species(lsp)%flux_l_cs = 0.0_wp
2089	chem_species(lsp)%diss_s_cs = 0.0_wp
2090	chem_species(lsp)%diss_l_cs = 0.0_wp
2091	!
2092	!-- Allocate memory for initial concentration profiles (concentration values come from namelist)
2093	!-- (@todo (FK): Because of this, chem_init is called in palm before check_parameters, since
2094	!-- conc_pr_init is used there.
2095	!-- We have to find another solution since chem_init should eventually be called from
2096	!-- init_3d_model!!)
2097	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
2098	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
2099
2100	ENDDO
2101
2102	!
2103	!-- For some passive scalars decycling may be enabled. This case, the lateral boundary conditions
2104	!-- are non-cyclic for these scalars (chemical species and aerosols), while the other scalars may
2105	!-- have cyclic boundary conditions. However, large gradients near the boundaries may produce
2106	!-- stationary numerical oscillations near the lateral boundaries when a higher-order scheme is
2107	!-- applied near these boundaries.
2108	!-- To get rid-off this, set-up additional flags that control the order of the scalar advection
2109	!-- scheme near the lateral boundaries for passive scalars with decycling.
2110	IF ( scalar_advec == 'ws-scheme' ) THEN
2111	ALLOCATE( cs_advc_flags_s(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
2112	!
2113	!-- In case of decyling, set Neumann boundary conditions for wall_flags_total_0 bit 31 instead of
2114	!-- cyclic boundary conditions.
2115	!-- Bit 31 is used to identify extended degradation zones (please see following comment).
2116	!-- Note, since several also other modules like Salsa or other future one may access this bit but
2117	!-- may have other boundary conditions, the original value of wall_flags_total_0 bit 31 must not
2118	!-- be modified. Hence, store the boundary conditions directly on cs_advc_flags_s.
2119	!-- cs_advc_flags_s will be later overwritten in ws_init_flags_scalar and bit 31 won't be used to
2120	!-- control the numerical order.
2121	!-- Initialize with flag 31 only.
2122	cs_advc_flags_s = 0
2123	cs_advc_flags_s = MERGE( IBSET( cs_advc_flags_s, 31 ), 0, BTEST( wall_flags_total_0, 31 ) )
2124
2125	IF ( bc_dirichlet_cs_n .OR. bc_dirichlet_cs_s ) THEN
2126	IF ( nys == 0 ) THEN
2127	DO i = 1, nbgp
2128	cs_advc_flags_s(:,nys-i,:) = MERGE( &
2129	IBSET( cs_advc_flags_s(:,nys,:), 31 ), &
2130	IBCLR( cs_advc_flags_s(:,nys,:), 31 ), &
2131	BTEST( cs_advc_flags_s(:,nys,:), 31 ) &
2132	)
2133	ENDDO
2134	ENDIF
2135	IF ( nyn == ny ) THEN
2136	DO i = 1, nbgp
2137	cs_advc_flags_s(:,nyn+i,:) = MERGE( &
2138	IBSET( cs_advc_flags_s(:,nyn,:), 31 ), &
2139	IBCLR( cs_advc_flags_s(:,nyn,:), 31 ), &
2140	BTEST( cs_advc_flags_s(:,nyn,:), 31 ) &
2141	)
2142	ENDDO
2143	ENDIF
2144	ENDIF
2145	IF ( bc_dirichlet_cs_l .OR. bc_dirichlet_cs_r ) THEN
2146	IF ( nxl == 0 ) THEN
2147	DO i = 1, nbgp
2148	cs_advc_flags_s(:,:,nxl-i) = MERGE( &
2149	IBSET( cs_advc_flags_s(:,:,nxl), 31 ), &
2150	IBCLR( cs_advc_flags_s(:,:,nxl), 31 ), &
2151	BTEST( cs_advc_flags_s(:,:,nxl), 31 ) &
2152	)
2153	ENDDO
2154	ENDIF
2155	IF ( nxr == nx ) THEN
2156	DO i = 1, nbgp
2157	cs_advc_flags_s(:,:,nxr+i) = MERGE( &
2158	IBSET( cs_advc_flags_s(:,:,nxr), 31 ), &
2159	IBCLR( cs_advc_flags_s(:,:,nxr), 31 ), &
2160	BTEST( cs_advc_flags_s(:,:,nxr), 31 ) &
2161	)
2162	ENDDO
2163	ENDIF
2164
2165	ENDIF
2166	!
2167	!-- To initialize advection flags appropriately, pass the boundary flags.
2168	!-- The last argument indicates that a passive scalar is treated, where the horizontal advection
2169	!-- terms are degraded already 2 grid points before the lateral boundary to avoid stationary
2170	!-- oscillations at large-gradients.
2171	!-- Also, extended degradation zones are applied, where horizontal advection of passive scalars
2172	!-- is discretized by first-order scheme at all grid points that in the vicinity of buildings
2173	!-- (<= 3 grid points). Even though no building is within the numerical stencil, first-order
2174	!-- scheme is used.
2175	!-- At fourth and fifth grid point the order of the horizontal advection scheme
2176	!-- is successively upgraded.
2177	!-- These extended degradation zones are used to avoid stationary numerical oscillations, which
2178	!-- are responsible for high concentration maxima that may appear under shear-free stable
2179	!-- conditions.
2180	CALL ws_init_flags_scalar( bc_dirichlet_cs_l .OR. bc_radiation_cs_l, &
2181	bc_dirichlet_cs_n .OR. bc_radiation_cs_n, &
2182	bc_dirichlet_cs_r .OR. bc_radiation_cs_r, &
2183	bc_dirichlet_cs_s .OR. bc_radiation_cs_s, &
2184	cs_advc_flags_s, .TRUE. )
2185	ENDIF
2186	!
2187	!-- Initial concentration of profiles is prescribed by parameters cs_profile and cs_heights in the
2188	!-- namelist &chemistry_parameters.
2189	CALL chem_init_profiles
2190	!
2191	!-- In case there is dynamic input file, create a list of names for chemistry initial input files.
2192	!-- Also, initialize array that indicates whether the respective variable is on file or not.
2193	IF ( input_pids_dynamic ) THEN
2194	ALLOCATE( init_3d%var_names_chem(1:nspec) )
2195	ALLOCATE( init_3d%from_file_chem(1:nspec) )
2196	init_3d%from_file_chem(:) = .FALSE.
2197
2198	DO lsp = 1, nspec
2199	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
2200	ENDDO
2201	ENDIF
2202	!
2203	!-- Initialize model variables
2204	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
2205	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
2206	!
2207	!-- First model run of a possible job queue.
2208	!-- Initial profiles of the variables must be computed.
2209	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
2210	!
2211	!-- Transfer initial profiles to the arrays of the 3D model
2212	!-- Concentrations within buildings are set to zero.
2213	DO lsp = 1, nspec
2214	DO i = nxlg, nxrg
2215	DO j = nysg, nyng
2216	DO lpr_lev = 1, nz + 1
2217	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(lpr_lev,j,i), 0 ) )
2218	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)&
2219	* flag
2220	ENDDO
2221	ENDDO
2222	ENDDO
2223	ENDDO
2224
2225	ELSEIF ( INDEX( initializing_actions, 'set_constant_profiles') /= 0 ) THEN
2226
2227	DO lsp = 1, nspec
2228	DO i = nxlg, nxrg
2229	DO j = nysg, nyng
2230	DO lpr_lev = nzb, nz+1
2231	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(lpr_lev,j,i), 0 ) )
2232	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)&
2233	* flag
2234	ENDDO
2235	ENDDO
2236	ENDDO
2237	ENDDO
2238
2239	ENDIF
2240	!
2241	!-- If required, change the surface chem spcs at the start of the 3D run
2242	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
2243	DO lsp = 1, nspec
2244	DO i = nxlg, nxrg
2245	DO j = nysg, nyng
2246	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(nzb,j,i), 0 ) )
2247	chem_species(lsp)%conc(nzb,j,i) = chem_species(lsp)%conc(nzb,j,i) + &
2248	cs_surface_initial_change(lsp) * flag
2249	ENDDO
2250	ENDDO
2251	ENDDO
2252	ENDIF
2253
2254	ENDIF
2255	!
2256	!-- Initial old and new time levels. Note, this has to be done also in restart runs
2257	DO lsp = 1, nvar
2258	chem_species(lsp)%tconc_m = 0.0_wp
2259	chem_species(lsp)%conc_p = chem_species(lsp)%conc
2260	ENDDO
2261
2262	DO lsp = 1, nphot
2263	phot_frequen(lsp)%name = phot_names(lsp)
2264	!
2265	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2266	!-- IF( myid == 0 ) THEN
2267	!-- WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM( phot_names(lsp) )
2268	!-- ENDIF
2269	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
2270	ENDDO
2271
2272	! CALL photolysis_init ! probably also required for restart
2273
2274	RETURN
2275
2276	END SUBROUTINE chem_init_internal
2277
2278
2279	!--------------------------------------------------------------------------------------------------!
2280	! Description:
2281	! ------------
2282	!> Subroutine defining initial vertical profiles of chemical species (given by namelist parameters
2283	!> chem_profiles and chem_heights) --> which should work analogically to parameters u_profile,
2284	!> v_profile and uv_heights)
2285	!--------------------------------------------------------------------------------------------------!
2286	SUBROUTINE chem_init_profiles
2287
2288	USE chem_modules
2289
2290	!
2291	!-- Local variables
2292	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
2293	INTEGER :: lsp !< running index for number of species in derived data type species_def
2294	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names,
2295	!< cs_profiles etc
2296	INTEGER :: npr_lev !< the next available profile lev
2297	!
2298	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
2299	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
2300	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
2301	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
2302	!-- "cs_surface".
2303	! IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
2304	lsp_usr = 1
2305	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
2306	DO lsp = 1, nspec !
2307	!
2308	!-- Create initial profile (conc_pr_init) for each chemical species
2309	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN
2310	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
2311	!
2312	!-- Set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of
2313	!-- each species
2314	DO lpr_lev = 0, nzt+1
2315	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
2316	ENDDO
2317	ELSE
2318	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2319	message_string = 'The surface value of cs_heights must be 0.0'
2320	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2321	ENDIF
2322
2323	use_prescribed_profile_data = .TRUE.
2324
2325	npr_lev = 1
2326	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2327	DO lpr_lev = 1, nz+1
2328	IF ( npr_lev < 100 ) THEN
2329	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2330	npr_lev = npr_lev + 1
2331	IF ( npr_lev == 100 ) THEN
2332	message_string = 'number of chem spcs exceeding the limit'
2333	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2334	EXIT
2335	ENDIF
2336	ENDDO
2337	ENDIF
2338	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr,npr_lev+1) /= 9999999.9_wp ) THEN
2339	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2340	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2341	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) *&
2342	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2343	ELSE
2344	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2345	ENDIF
2346	ENDDO
2347	ENDIF
2348	!
2349	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2350	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based on the
2351	!-- cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2352	ENDIF
2353
2354	ENDDO
2355
2356	lsp_usr = lsp_usr + 1
2357	ENDDO
2358	! ENDIF
2359
2360	END SUBROUTINE chem_init_profiles
2361
2362
2363	!--------------------------------------------------------------------------------------------------!
2364	! Description:
2365	! ------------
2366	!> Subroutine to integrate chemical species in the given chemical mechanism
2367	!--------------------------------------------------------------------------------------------------!
2368	SUBROUTINE chem_integrate_ij( i, j )
2369
2370	USE statistics, &
2371	ONLY: weight_pres
2372
2373	USE control_parameters, &
2374	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2375
2376	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2377	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2378	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2379	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2380	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2381	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2382	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2383	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2384
2385	INTEGER,INTENT(IN) :: i
2386	INTEGER,INTENT(IN) :: j
2387	!
2388	!-- Local variables
2389	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2390	INTEGER(iwp) :: lsp !< running index for chem spcs.
2391
2392	INTEGER, DIMENSION(20) :: istatus
2393
2394	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2395	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2396
2397	REAL(wp) :: conv !< conversion factor
2398	REAL(kind=wp) :: dt_chem
2399
2400	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2401
2402	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2403	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2404	!< molecules cm^{-3} and ppm
2405	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2406	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2407
2408	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2409	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2410
2411	!
2412	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2413	IF (chem_gasphase_on) THEN
2414	nacc = 0
2415	nrej = 0
2416
2417	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2418	!
2419	!-- Convert ppm to molecules/cm**3
2420	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp *
2421	!-- hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2422	conv = ppm2fr * xna / vmolcm
2423	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2424	tmp_fact_i = 1.0_wp/tmp_fact
2425
2426	IF ( humidity ) THEN
2427	IF ( bulk_cloud_model ) THEN
2428	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2429	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2430	ELSE
2431	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2432	ENDIF
2433	ELSE
2434	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if
2435	!< water vapor is not computed
2436	ENDIF
2437
2438	DO lsp = 1,nspec
2439	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2440	ENDDO
2441
2442	DO lph = 1,nphot
2443	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2444	ENDDO
2445	!
2446	!-- Compute length of time step
2447	IF ( call_chem_at_all_substeps ) THEN
2448	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2449	ELSE
2450	dt_chem = dt_3d
2451	ENDIF
2452
2453	cs_time_step = dt_chem
2454
2455	IF ( MAXVAL( rcntrl ) > 0.0 ) THEN ! Only if rcntrl is set
2456	IF( time_since_reference_point <= 2*dt_3d) THEN
2457	rcntrl_local = 0
2458	ELSE
2459	rcntrl_local = rcntrl
2460	ENDIF
2461	ELSE
2462	rcntrl_local = 0
2463	END IF
2464
2465	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2466	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2467
2468	DO lsp = 1,nspec
2469	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2470	ENDDO
2471
2472
2473	ENDIF
2474
2475	RETURN
2476	END SUBROUTINE chem_integrate_ij
2477
2478
2479	!--------------------------------------------------------------------------------------------------!
2480	! Description:
2481	! ------------
2482	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2483	!--------------------------------------------------------------------------------------------------!
2484	SUBROUTINE chem_parin
2485
2486	USE chem_modules
2487	USE control_parameters
2488
2489	USE pegrid
2490	USE statistics
2491
2492
2493	CHARACTER (LEN=80) :: line !< dummy string that contains the current
2494	!< line of the parameter file
2495
2496	INTEGER(iwp) :: i !<
2497	INTEGER(iwp) :: max_pr_cs_tmp !<
2498
2499	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0
2500	!< automatic stepping
2501
2502
2503	NAMELIST /chemistry_parameters/ &
2504	bc_cs_b, &
2505	bc_cs_l, &
2506	bc_cs_n, &
2507	bc_cs_r, &
2508	bc_cs_s, &
2509	bc_cs_t, &
2510	call_chem_at_all_substeps, &
2511	chem_debug0, &
2512	chem_debug1, &
2513	chem_debug2, &
2514	chem_gasphase_on, &
2515	chem_mechanism, &
2516	cs_heights, &
2517	cs_name, &
2518	cs_profile, &
2519	cs_surface, &
2520	cs_surface_initial_change, &
2521	cs_vertical_gradient_level, &
2522	daytype_mdh, &
2523	deposition_dry, &
2524	emissions_anthropogenic, &
2525	emiss_lod, &
2526	emiss_factor_main, &
2527	emiss_factor_side, &
2528	emiss_read_legacy_mode, &
2529	icntrl, &
2530	main_street_id, &
2531	max_street_id, &
2532	mode_emis, &
2533	my_steps, &
2534	nesting_chem, &
2535	nesting_offline_chem, &
2536	rcntrl, &
2537	side_street_id, &
2538	photolysis_scheme, &
2539	wall_csflux, &
2540	cs_vertical_gradient, &
2541	top_csflux, &
2542	surface_csflux, &
2543	surface_csflux_name, &
2544	time_fac_type
2545	!
2546	!-- Analogically to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2547	!-- so this way we could prescribe a specific flux value for each species
2548	!> chemistry_parameters for initial profiles
2549	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2550	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2551	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2552	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2553	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2554	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2555	!
2556	!-- Read chem namelist
2557	CHARACTER(LEN=8) :: solver_type
2558
2559	icntrl = 0
2560	rcntrl = 0.0_wp
2561	my_steps = 0.0_wp
2562	photolysis_scheme = 'simple'
2563	atol = 1.0_wp
2564	rtol = 0.01_wp
2565	!
2566	!-- Try to find chemistry package
2567	REWIND ( 11 )
2568	line = ' '
2569	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2570	READ ( 11, '(A)', END=20 ) line
2571	ENDDO
2572	BACKSPACE ( 11 )
2573	!
2574	!-- Read chemistry namelist
2575	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2576	!
2577	!-- Enable chemistry model
2578	air_chemistry = .TRUE.
2579	GOTO 20
2580
2581	10 BACKSPACE( 11 )
2582	READ( 11 , '(A)') line
2583	CALL parin_fail_message( 'chemistry_parameters', line )
2584
2585	20 CONTINUE
2586
2587
2588
2589	!
2590	!-- Synchronize emiss_lod and mod_emis only if emissions_anthropogenic is activated in the namelist.
2591	!-- Otherwise their values are "don't care"
2592	IF ( emissions_anthropogenic ) THEN
2593
2594	!
2595	!-- Check for emission mode for chem species
2596	IF ( emiss_lod < 0 ) THEN !- if LOD not defined in namelist
2597	IF ( ( mode_emis /= 'PARAMETERIZED' ) .AND. &
2598	( mode_emis /= 'DEFAULT' ) .AND. &
2599	( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2600	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2601	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2602	ENDIF
2603	ELSE
2604	IF ( ( emiss_lod /= 0 ) .AND. &
2605	( emiss_lod /= 1 ) .AND. &
2606	( emiss_lod /= 2 ) ) THEN
2607	message_string = 'Invalid value for emiss_lod (0, 1, or 2)'
2608	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2609	ENDIF
2610	ENDIF
2611
2612	!
2613	! For reference (ecc)
2614	! IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2615	! message_string = 'Incorrect mode_emiss option select. Please check spelling'
2616	! CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2617	! ENDIF
2618
2619	!
2620	!-- Conflict resolution for emiss_lod and mode_emis
2621	!-- 1) if emiss_lod is defined, have mode_emis assume same setting as emiss_lod
2622	!-- 2) if emiss_lod it not defined, have emiss_lod assuem same setting as mode_emis
2623	!-- this check is in place to retain backward compatibility with salsa until the code is migrated
2624	!-- completed to emiss_lod
2625	!-- note that
2626	IF ( emiss_lod >= 0 ) THEN
2627
2628	SELECT CASE ( emiss_lod )
2629	CASE (0) !- parameterized mode
2630	mode_emis = 'PARAMETERIZED'
2631	CASE (1) !- default mode
2632	mode_emis = 'DEFAULT'
2633	CASE (2) !- preprocessed mode
2634	mode_emis = 'PRE-PROCESSED'
2635	END SELECT
2636
2637	message_string = 'Synchronizing mode_emis to defined emiss_lod' // &
2638	CHAR( 10 ) // ' ' // &
2639	'NOTE - mode_emis will be depreciated in future releases' // &
2640	CHAR( 10 ) // ' ' // &
2641	'please use emiss_lod to define emission mode'
2642
2643	CALL message ( 'parin_chem', 'CM0463', 0, 0, 0, 6, 0 )
2644
2645	ELSE ! if emiss_lod is not set
2646
2647	SELECT CASE ( mode_emis )
2648	CASE ('PARAMETERIZED')
2649	emiss_lod = 0
2650	CASE ('DEFAULT')
2651	emiss_lod = 1
2652	CASE ('PRE-PROCESSED')
2653	emiss_lod = 2
2654	END SELECT
2655
2656	message_string = 'emiss_lod undefined. Using existing mod_emiss setting' // &
2657	CHAR( 10 ) // ' ' // &
2658	'NOTE - mode_emis will be depreciated in future releases' // &
2659	CHAR( 10 ) // ' ' // &
2660	'please use emiss_lod to define emission mode'
2661
2662	CALL message ( 'parin_chem', 'CM0464', 0, 0, 0, 6, 0 )
2663	ENDIF
2664
2665	!
2666	!-- (ECC) input check for emission read mode.
2667	!-- legacy : business as usual (everything read / set up at start of run)
2668	!-- new : emission based on timestamp, and for lod2 data is loaded on an hourly basis
2669
2670	!
2671	!-- (ECC) handler for emiss_read_legacy_mode
2672	!-- * emiss_read_legacy_mode is defaulted to TRUE
2673	!-- * if emiss_read_legacy_mode is TRUE and LOD is 0 or 1,
2674	!-- force emission_read_legacy_mode to TRUE (not yet implemented)
2675
2676	IF ( emiss_read_legacy_mode ) THEN !< notify legacy read mode
2677
2678	message_string = 'Legacy emission read mode activated' // &
2679	CHAR( 10 ) // ' ' // &
2680	'All emissions data will be loaded ' // &
2681	'prior to start of simulation'
2682	CALL message ( 'parin_chem', 'CM0465', 0, 0, 0, 6, 0 )
2683
2684	ELSE !< if new read mode selected
2685
2686	IF ( emiss_lod < 2 ) THEN !< check LOD compatibility
2687
2688	message_string = 'New emission read mode ' // &
2689	'currently unavailable for LODs 0 and 1.' // &
2690	CHAR( 10 ) // ' ' // &
2691	'Reverting to legacy emission read mode'
2692	CALL message ( 'parin_chem', 'CM0466', 0, 0, 0, 6, 0 )
2693
2694	emiss_read_legacy_mode = .TRUE.
2695
2696	ELSE !< notify new read mode
2697
2698	message_string = 'New emission read mode activated' // &
2699	CHAR( 10 ) // ' ' // &
2700	'LOD 2 emissions will be updated on-demand ' // &
2701	'according to indicated timestamps'
2702	CALL message ( 'parin_chem', 'CM0467', 0, 0, 0, 6, 0 )
2703
2704	ENDIF
2705
2706	ENDIF ! if emiss_read_legacy_mode
2707
2708
2709	ENDIF ! if emissions_anthropengic
2710
2711
2712	t_steps = my_steps
2713	!
2714	!-- Determine the number of user-defined profiles and append them to the standard data output
2715	!-- (data_output_pr)
2716	max_pr_cs_tmp = 0
2717	i = 1
2718
2719	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= SIZE( data_output_pr ) )
2720	IF ( TRIM( data_output_pr(i)(1:3) ) == 'kc_' ) THEN
2721	max_pr_cs_tmp = max_pr_cs_tmp+1
2722	ENDIF
2723	i = i +1
2724	ENDDO
2725
2726	IF ( max_pr_cs_tmp > 0 ) THEN
2727	cs_pr_namelist_found = .TRUE.
2728	max_pr_cs = max_pr_cs_tmp
2729	ENDIF
2730	!
2731	!-- Set Solver Type
2732	IF(icntrl(3) == 0) THEN
2733	solver_type = 'rodas3' !Default
2734	ELSE IF(icntrl(3) == 1) THEN
2735	solver_type = 'ros2'
2736	ELSE IF(icntrl(3) == 2) THEN
2737	solver_type = 'ros3'
2738	ELSE IF(icntrl(3) == 3) THEN
2739	solver_type = 'ro4'
2740	ELSE IF(icntrl(3) == 4) THEN
2741	solver_type = 'rodas3'
2742	ELSE IF(icntrl(3) == 5) THEN
2743	solver_type = 'rodas4'
2744	ELSE IF(icntrl(3) == 6) THEN
2745	solver_type = 'Rang3'
2746	ELSE
2747	message_string = 'illegal Rosenbrock-solver type'
2748	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2749	END IF
2750
2751	!
2752	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2753	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM( solver_type )
2754	!kk Has to be changed to right calling sequence
2755	! IF(myid == 0) THEN
2756	! write(9,*) ' '
2757	! write(9,*) 'kpp setup '
2758	! write(9,*) ' '
2759	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM( solver_type )
2760	! write(9,*) ' '
2761	! write(9,*) ' Hstart = ',rcntrl(3)
2762	! write(9,*) ' FacMin = ',rcntrl(4)
2763	! write(9,*) ' FacMax = ',rcntrl(5)
2764	! write(9,*) ' '
2765	! IF(vl_dim > 1) THEN
2766	! write(9,*) ' Vector mode vektor length = ',vl_dim
2767	! ELSE
2768	! write(9,*) ' Scalar mode'
2769	! ENDIF
2770	! write(9,*) ' '
2771	! END IF
2772
2773	RETURN
2774
2775	END SUBROUTINE chem_parin
2776
2777
2778	!--------------------------------------------------------------------------------------------------!
2779	! Description:
2780	! ------------
2781	!> Call for all grid points
2782	!--------------------------------------------------------------------------------------------------!
2783	SUBROUTINE chem_actions( location )
2784
2785
2786	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2787
2788	SELECT CASE ( location )
2789
2790	CASE ( 'before_prognostic_equations' )
2791	!
2792	!-- Chemical reactions and deposition
2793	IF ( chem_gasphase_on ) THEN
2794	!
2795	!-- If required, calculate photolysis frequencies -
2796	!-- UNFINISHED: Why not before the intermediate timestep loop?
2797	IF ( intermediate_timestep_count == 1 ) THEN
2798	CALL photolysis_control
2799	ENDIF
2800
2801	ENDIF
2802
2803	CASE ( 'before_timestep' )
2804	!
2805	!-- Set array used to sum-up resolved scale fluxes to zero.
2806	IF ( ws_scheme_sca ) THEN
2807	sums_ws_l = 0.0_wp
2808	ENDIF
2809
2810	CASE DEFAULT
2811	CONTINUE
2812
2813	END SELECT
2814
2815	END SUBROUTINE chem_actions
2816
2817
2818	!--------------------------------------------------------------------------------------------------!
2819	! Description:
2820	! ------------
2821	!> Call for grid points i,j
2822	!--------------------------------------------------------------------------------------------------!
2823
2824	SUBROUTINE chem_actions_ij( i, j, location )
2825
2826	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2827
2828	INTEGER(iwp) :: dummy !< call location string
2829
2830	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2831	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2832
2833	IF ( air_chemistry ) dummy = i + j
2834
2835	SELECT CASE ( location )
2836
2837	CASE DEFAULT
2838	CONTINUE
2839
2840	END SELECT
2841
2842
2843	END SUBROUTINE chem_actions_ij
2844
2845
2846	!--------------------------------------------------------------------------------------------------!
2847	! Description:
2848	! ------------
2849	!> Call for all grid points
2850	!--------------------------------------------------------------------------------------------------!
2851	SUBROUTINE chem_non_advective_processes()
2852
2853
2854	INTEGER(iwp) :: i !<
2855	INTEGER(iwp) :: j !<
2856
2857	!
2858	!-- Calculation of chemical reactions and deposition.
2859	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2860
2861	IF ( chem_gasphase_on ) THEN
2862	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2863	!$OMP PARALLEL PRIVATE (i,j)
2864	!$OMP DO schedule(static,1)
2865	DO i = nxl, nxr
2866	DO j = nys, nyn
2867	CALL chem_integrate( i, j )
2868	ENDDO
2869	ENDDO
2870	!$OMP END PARALLEL
2871	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2872	ENDIF
2873
2874	IF ( deposition_dry ) THEN
2875	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2876	DO i = nxl, nxr
2877	DO j = nys, nyn
2878	CALL chem_depo( i, j )
2879	ENDDO
2880	ENDDO
2881	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2882	ENDIF
2883
2884	ENDIF
2885
2886
2887
2888	END SUBROUTINE chem_non_advective_processes
2889
2890
2891	!--------------------------------------------------------------------------------------------------!
2892	! Description:
2893	! ------------
2894	!> Call for grid points i,j
2895	!--------------------------------------------------------------------------------------------------!
2896	SUBROUTINE chem_non_advective_processes_ij( i, j )
2897
2898
2899	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2900	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2901
2902	!
2903	!-- Calculation of chemical reactions and deposition.
2904	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2905
2906	IF ( chem_gasphase_on ) THEN
2907	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2908	CALL chem_integrate( i, j )
2909	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2910	ENDIF
2911
2912	IF ( deposition_dry ) THEN
2913	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2914	CALL chem_depo( i, j )
2915	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2916	ENDIF
2917
2918	ENDIF
2919
2920
2921
2922	END SUBROUTINE chem_non_advective_processes_ij
2923
2924	!--------------------------------------------------------------------------------------------------!
2925	! Description:
2926	! ------------
2927	!> routine for exchange horiz of chemical quantities
2928	!--------------------------------------------------------------------------------------------------!
2929	SUBROUTINE chem_exchange_horiz_bounds
2930
2931	USE exchange_horiz_mod, &
2932	ONLY: exchange_horiz
2933
2934	INTEGER(iwp) :: lsp !<
2935
2936	!
2937	!-- Loop over chemical species
2938	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'start' )
2939	DO lsp = 1, nvar
2940	CALL exchange_horiz( chem_species(lsp)%conc, nbgp, &
2941	alternative_communicator = communicator_chem )
2942	ENDDO
2943
2944	CALL chem_boundary_conditions( horizontal_conditions_only = .TRUE. )
2945
2946	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'stop' )
2947
2948
2949	END SUBROUTINE chem_exchange_horiz_bounds
2950
2951
2952	!--------------------------------------------------------------------------------------------------!
2953	! Description:
2954	! ------------
2955	!> Subroutine calculating prognostic equations for chemical species (vector-optimized).
2956	!> Routine is called separately for each chemical species over a loop from prognostic_equations.
2957	!--------------------------------------------------------------------------------------------------!
2958	SUBROUTINE chem_prognostic_equations()
2959
2960
2961	INTEGER :: i !< running index
2962	INTEGER :: j !< running index
2963	INTEGER :: k !< running index
2964
2965	INTEGER(iwp) :: ilsp !<
2966
2967
2968	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'start' )
2969
2970	DO ilsp = 1, nvar
2971	!
2972	!-- Tendency terms for chemical species
2973	tend = 0.0_wp
2974	!
2975	!-- Advection terms
2976	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2977	IF ( ws_scheme_sca ) THEN
2978	sums_wschs_ws_l(nzb:,0:) => sums_ws_l(:,:,ilsp)
2979	CALL advec_s_ws( cs_advc_flags_s, chem_species(ilsp)%conc, 'kc', &
2980	bc_dirichlet_cs_l .OR. bc_radiation_cs_l, &
2981	bc_dirichlet_cs_n .OR. bc_radiation_cs_n, &
2982	bc_dirichlet_cs_r .OR. bc_radiation_cs_r, &
2983	bc_dirichlet_cs_s .OR. bc_radiation_cs_s )
2984	ELSE
2985	CALL advec_s_pw( chem_species(ilsp)%conc )
2986	ENDIF
2987	ELSE
2988	CALL advec_s_up( chem_species(ilsp)%conc )
2989	ENDIF
2990	!
2991	!-- Diffusion terms (the last three arguments are zero)
2992	CALL diffusion_s( chem_species(ilsp)%conc, &
2993	surf_def_h(0)%cssws(ilsp,:), &
2994	surf_def_h(1)%cssws(ilsp,:), &
2995	surf_def_h(2)%cssws(ilsp,:), &
2996	surf_lsm_h%cssws(ilsp,:), &
2997	surf_usm_h%cssws(ilsp,:), &
2998	surf_def_v(0)%cssws(ilsp,:), &
2999	surf_def_v(1)%cssws(ilsp,:), &
3000	surf_def_v(2)%cssws(ilsp,:), &
3001	surf_def_v(3)%cssws(ilsp,:), &
3002	surf_lsm_v(0)%cssws(ilsp,:), &
3003	surf_lsm_v(1)%cssws(ilsp,:), &
3004	surf_lsm_v(2)%cssws(ilsp,:), &
3005	surf_lsm_v(3)%cssws(ilsp,:), &
3006	surf_usm_v(0)%cssws(ilsp,:), &
3007	surf_usm_v(1)%cssws(ilsp,:), &
3008	surf_usm_v(2)%cssws(ilsp,:), &
3009	surf_usm_v(3)%cssws(ilsp,:) )
3010	!
3011	!-- Prognostic equation for chemical species
3012	DO i = nxl, nxr
3013	DO j = nys, nyn
3014	!following directive is required to vectorize on Intel19
3015	!DIR$ IVDEP
3016	DO k = nzb+1, nzt
3017	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) &
3018	+ ( dt_3d * &
3019	( tsc(2) * tend(k,j,i) &
3020	+ tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) &
3021	) &
3022	- tsc(5) * rdf_sc(k) &
3023	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
3024	) &
3025	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
3026
3027	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
3028	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i)
3029	ENDIF
3030	ENDDO
3031	ENDDO
3032	ENDDO
3033	!
3034	!-- Calculate tendencies for the next Runge-Kutta step
3035	IF ( timestep_scheme(1:5) == 'runge' ) THEN
3036	IF ( intermediate_timestep_count == 1 ) THEN
3037	DO i = nxl, nxr
3038	DO j = nys, nyn
3039	DO k = nzb+1, nzt
3040	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
3041	ENDDO
3042	ENDDO
3043	ENDDO
3044	ELSEIF ( intermediate_timestep_count < &
3045	intermediate_timestep_count_max ) THEN
3046	DO i = nxl, nxr
3047	DO j = nys, nyn
3048	DO k = nzb+1, nzt
3049	chem_species(ilsp)%tconc_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
3050	+ 5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
3051	ENDDO
3052	ENDDO
3053	ENDDO
3054	ENDIF
3055	ENDIF
3056
3057	ENDDO
3058
3059	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'stop' )
3060
3061	END SUBROUTINE chem_prognostic_equations
3062
3063
3064	!--------------------------------------------------------------------------------------------------!
3065	! Description:
3066	! ------------
3067	!> Subroutine calculating prognostic equations for chemical species (cache-optimized).
3068	!> Routine is called separately for each chemical species over a loop from prognostic_equations.
3069	!--------------------------------------------------------------------------------------------------!
3070	SUBROUTINE chem_prognostic_equations_ij( i, j, i_omp_start, tn )
3071
3072
3073	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn
3074
3075	INTEGER(iwp) :: ilsp
3076	!
3077	!-- local variables
3078
3079	INTEGER :: k
3080
3081	DO ilsp = 1, nvar
3082	!
3083	!-- Tendency-terms for chem spcs.
3084	tend(:,j,i) = 0.0_wp
3085	!
3086	!-- Advection terms
3087	IF ( timestep_scheme(1:5) == 'runge' ) THEN
3088	IF ( ws_scheme_sca ) THEN
3089	sums_wschs_ws_l(nzb:,0:) => sums_ws_l(nzb:nzt+1,0:threads_per_task-1,ilsp)
3090	CALL advec_s_ws( cs_advc_flags_s, &
3091	i, &
3092	j, &
3093	chem_species(ilsp)%conc, &
3094	'kc', &
3095	chem_species(ilsp)%flux_s_cs, &
3096	chem_species(ilsp)%diss_s_cs, &
3097	chem_species(ilsp)%flux_l_cs, &
3098	chem_species(ilsp)%diss_l_cs, &
3099	i_omp_start, &
3100	tn, &
3101	bc_dirichlet_cs_l .OR. bc_radiation_cs_l, &
3102	bc_dirichlet_cs_n .OR. bc_radiation_cs_n, &
3103	bc_dirichlet_cs_r .OR. bc_radiation_cs_r, &
3104	bc_dirichlet_cs_s .OR. bc_radiation_cs_s, &
3105	monotonic_limiter_z )
3106	ELSE
3107	CALL advec_s_pw( i, j, chem_species(ilsp)%conc )
3108	ENDIF
3109	ELSE
3110	CALL advec_s_up( i, j, chem_species(ilsp)%conc )
3111	ENDIF
3112	!
3113	!-- Diffusion terms (the last three arguments are zero)
3114	CALL diffusion_s( i, j, chem_species(ilsp)%conc, &
3115	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
3116	surf_def_h(2)%cssws(ilsp,:), &
3117	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
3118	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
3119	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
3120	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
3121	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
3122	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
3123	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
3124	!
3125	!-- Prognostic equation for chem spcs
3126	DO k = nzb+1, nzt
3127	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) + ( dt_3d * &
3128	( tsc(2) * tend(k,j,i) + &
3129	tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) ) &
3130	- tsc(5) * rdf_sc(k) &
3131	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
3132	) &
3133	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) &
3134	)
3135
3136	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
3137	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i) !FKS6
3138	ENDIF
3139	ENDDO
3140	!
3141	!-- Calculate tendencies for the next Runge-Kutta step
3142	IF ( timestep_scheme(1:5) == 'runge' ) THEN
3143	IF ( intermediate_timestep_count == 1 ) THEN
3144	DO k = nzb+1, nzt
3145	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
3146	ENDDO
3147	ELSEIF ( intermediate_timestep_count < &
3148	intermediate_timestep_count_max ) THEN
3149	DO k = nzb+1, nzt
3150	chem_species(ilsp)%tconc_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
3151	5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
3152	ENDDO
3153	ENDIF
3154	ENDIF
3155
3156	ENDDO
3157
3158	END SUBROUTINE chem_prognostic_equations_ij
3159
3160
3161	!--------------------------------------------------------------------------------------------------!
3162	! Description:
3163	! ------------
3164	!> Read module-specific local restart data arrays (Fortran binary format).
3165	!--------------------------------------------------------------------------------------------------!
3166	SUBROUTINE chem_rrd_local_ftn( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, nxr_on_file, nynf, nync, &
3167	nyn_on_file, nysf, nysc, nys_on_file, tmp_3d, found )
3168
3169	USE control_parameters
3170
3171	INTEGER(iwp) :: k !<
3172	INTEGER(iwp) :: lsp !<
3173	INTEGER(iwp) :: nxlc !<
3174	INTEGER(iwp) :: nxlf !<
3175	INTEGER(iwp) :: nxl_on_file !<
3176	INTEGER(iwp) :: nxrc !<
3177	INTEGER(iwp) :: nxrf !<
3178	INTEGER(iwp) :: nxr_on_file !<
3179	INTEGER(iwp) :: nync !<
3180	INTEGER(iwp) :: nynf !<
3181	INTEGER(iwp) :: nyn_on_file !<
3182	INTEGER(iwp) :: nysc !<
3183	INTEGER(iwp) :: nysf !<
3184	INTEGER(iwp) :: nys_on_file !<
3185
3186	LOGICAL, INTENT(OUT) :: found
3187
3188	REAL(wp), DIMENSION(nzb:nzt+1,nys_on_file-nbgp:nyn_on_file+nbgp,nxl_on_file-nbgp:nxr_on_file+nbgp) &
3189	:: tmp_3d !< 3D array to temp store data
3190
3191
3192	found = .FALSE.
3193
3194
3195	IF ( ALLOCATED( chem_species ) ) THEN
3196
3197	DO lsp = 1, nspec
3198
3199	IF ( restart_string(1:length) == TRIM( chem_species(lsp)%name) ) THEN
3200
3201	IF ( k == 1 ) READ ( 13 ) tmp_3d
3202	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp,nxlc-nbgp:nxrc+nbgp) = &
3203	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
3204	found = .TRUE.
3205
3206	ELSEIF (restart_string(1:length) == TRIM( chem_species(lsp)%name ) // '_av' ) THEN
3207
3208	IF ( .NOT. ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
3209	ALLOCATE( chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg ) )
3210	ENDIF
3211	IF ( k == 1 ) READ ( 13 ) tmp_3d
3212	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp,nxlc-nbgp:nxrc+nbgp) = &
3213	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
3214	found = .TRUE.
3215
3216	ENDIF
3217
3218	ENDDO
3219
3220	ENDIF
3221
3222	END SUBROUTINE chem_rrd_local_ftn
3223
3224
3225	!--------------------------------------------------------------------------------------------------!
3226	! Description:
3227	! ------------
3228	!> Read module-specific local restart data arrays (Fortran binary format).
3229	!--------------------------------------------------------------------------------------------------!
3230	SUBROUTINE chem_rrd_local_mpi
3231
3232	IMPLICIT NONE
3233
3234	INTEGER(iwp) :: lsp !<
3235
3236	LOGICAL :: array_found !<
3237
3238
3239	DO lsp = 1, nspec
3240
3241	CALL rrd_mpi_io( TRIM( chem_species(lsp)%name ), chem_species(lsp)%conc )
3242
3243	CALL rd_mpi_io_check_array( TRIM( chem_species(lsp)%name )//'_av' , found = array_found )
3244	IF ( array_found ) THEN
3245	IF ( .NOT. ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
3246	ALLOCATE( chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
3247	ENDIF
3248	CALL rrd_mpi_io( TRIM( chem_species(lsp)%name )//'_av', chem_species(lsp)%conc_av )
3249	ENDIF
3250
3251	ENDDO
3252
3253	END SUBROUTINE chem_rrd_local_mpi
3254
3255
3256	!--------------------------------------------------------------------------------------------------!
3257	!> Description:
3258	!> Calculation of horizontally averaged profiles
3259	!> This routine is called for every statistic region (sr) defined by the user,
3260	!> but at least for the region "total domain" (sr=0).
3261	!> quantities.
3262	!--------------------------------------------------------------------------------------------------!
3263	SUBROUTINE chem_statistics( mode, sr, tn )
3264
3265
3266	USE arrays_3d
3267
3268	USE statistics
3269
3270	CHARACTER (LEN=*) :: mode !<
3271
3272	INTEGER(iwp) :: i !< running index on x-axis
3273	INTEGER(iwp) :: j !< running index on y-axis
3274	INTEGER(iwp) :: k !< vertical index counter
3275	INTEGER(iwp) :: lpr !< running index chem spcs
3276	INTEGER(iwp) :: m !< running index for surface elements
3277	!$ INTEGER(iwp) :: omp_get_thread_num !< intrinsic OMP function
3278	INTEGER(iwp) :: sr !< statistical region
3279	INTEGER(iwp) :: surf_e !< end surface index
3280	INTEGER(iwp) :: surf_s !< start surface index
3281	INTEGER(iwp) :: tn !< thread number
3282
3283	REAL(wp) :: flag !< topography masking flag
3284	REAL(wp), DIMENSION(nzb:nzt+1,0:threads_per_task-1) :: sums_tmp !< temporary array used to sum-up profiles
3285
3286	IF ( mode == 'profiles' ) THEN
3287	!
3288	!-- Sum-up profiles for the species
3289	tn = 0
3290	!$OMP PARALLEL PRIVATE( i, j, k, tn, lpr, sums_tmp )
3291	!$ tn = omp_get_thread_num()
3292	!$OMP DO
3293	DO lpr = 1, cs_pr_count_sp
3294	sums_tmp(:,tn) = 0.0_wp
3295	DO i = nxl, nxr
3296	DO j = nys, nyn
3297	DO k = nzb, nzt+1
3298	sums_tmp(k,tn) = sums_tmp(k,tn) + &
3299	chem_species(cs_pr_index_sp(lpr))%conc(k,j,i) * &
3300	rmask(j,i,sr) * &
3301	MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 22 ) )
3302	ENDDO
3303	ENDDO
3304	ENDDO
3305	sums_l(nzb:nzt+1,hom_index_spec(lpr),tn) = sums_tmp(nzb:nzt+1,tn)
3306	ENDDO
3307	!$OMP END PARALLEL
3308	!
3309	!-- Sum-up profiles for vertical fluxes of the the species. Note, in case of WS5 scheme the
3310	!-- profiles of resolved-scale fluxes have been already summed-up, while resolved-scale fluxes
3311	!-- need to be calculated in case of PW scheme.
3312	!-- For summation employ a temporary array.
3313	!$OMP PARALLEL PRIVATE( i, j, k, tn, lpr, sums_tmp, flag )
3314	!$ tn = omp_get_thread_num()
3315	!$OMP DO
3316	DO lpr = 1, cs_pr_count_fl_sgs
3317	sums_tmp(:,tn) = 0.0_wp
3318	DO i = nxl, nxr
3319	DO j = nys, nyn
3320	DO k = nzb, nzt
3321	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 23 ) ) * &
3322	MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 9 ) )
3323	sums_tmp(k,tn) = sums_tmp(k,tn) - &
3324	0.5_wp * ( kh(k,j,i) + kh(k+1,j,i) ) &
3325	* ( chem_species(cs_pr_index_fl_sgs(lpr))%conc(k+1,j,i) - &
3326	chem_species(cs_pr_index_fl_sgs(lpr))%conc(k,j,i) ) * &
3327	ddzu(k+1) * rmask(j,i,sr) * flag
3328	ENDDO
3329	!
3330	!-- Add surface fluxes
3331	surf_s = surf_def_h(0)%start_index(j,i)
3332	surf_e = surf_def_h(0)%end_index(j,i)
3333	DO m = surf_s, surf_e
3334	k = surf_def_h(0)%k(m) + surf_def_h(0)%koff
3335	sums_tmp(k,tn) = sums_tmp(k,tn) + surf_def_h(0)%cssws(cs_pr_index_fl_sgs(lpr),m)
3336	ENDDO
3337	surf_s = surf_def_h(1)%start_index(j,i)
3338	surf_e = surf_def_h(1)%end_index(j,i)
3339	DO m = surf_s, surf_e
3340	k = surf_def_h(1)%k(m) + surf_def_h(1)%koff
3341	sums_tmp(k,tn) = sums_tmp(k,tn) + surf_def_h(1)%cssws(cs_pr_index_fl_sgs(lpr),m)
3342	ENDDO
3343	surf_s = surf_lsm_h%start_index(j,i)
3344	surf_e = surf_lsm_h%end_index(j,i)
3345	DO m = surf_s, surf_e
3346	k = surf_lsm_h%k(m) + surf_lsm_h%koff
3347	sums_tmp(k,tn) = sums_tmp(k,tn) + surf_lsm_h%cssws(cs_pr_index_fl_sgs(lpr),m)
3348	ENDDO
3349	surf_s = surf_usm_h%start_index(j,i)
3350	surf_e = surf_usm_h%end_index(j,i)
3351	DO m = surf_s, surf_e
3352	k = surf_usm_h%k(m) + surf_usm_h%koff
3353	sums_tmp(k,tn) = sums_tmp(k,tn) + surf_usm_h%cssws(cs_pr_index_fl_sgs(lpr),m)
3354	ENDDO
3355	ENDDO
3356	ENDDO
3357	sums_l(nzb:nzt+1,hom_index_fl_sgs(lpr),tn) = sums_tmp(nzb:nzt+1,tn)
3358	ENDDO
3359	!$OMP END PARALLEL
3360	!
3361	!-- Resolved-scale fluxes from the WS5 scheme
3362	IF ( ws_scheme_sca ) THEN
3363	!$OMP PARALLEL PRIVATE( tn, lpr )
3364	!$ tn = omp_get_thread_num()
3365	!$OMP DO
3366	DO lpr = 1, cs_pr_count_fl_res
3367	sums_l(nzb:nzt+1,hom_index_fl_res(lpr),tn) = &
3368	sums_ws_l(nzb:nzt+1,tn,cs_pr_index_fl_res(lpr))
3369	ENDDO
3370	!$OMP END PARALLEL
3371	ENDIF
3372
3373	ELSEIF ( mode == 'time_series' ) THEN
3374	! @todo
3375	ENDIF
3376
3377	END SUBROUTINE chem_statistics
3378
3379
3380	!--------------------------------------------------------------------------------------------------!
3381	! Description:
3382	! ------------
3383	!> Subroutine for swapping of timelevels for chemical species called out from subroutine
3384	!> swap_timelevel
3385	!--------------------------------------------------------------------------------------------------!
3386
3387
3388	SUBROUTINE chem_swap_timelevel( level )
3389
3390
3391	INTEGER(iwp), INTENT(IN) :: level
3392	!
3393	!-- Local variables
3394	INTEGER(iwp) :: lsp
3395
3396
3397	IF ( level == 0 ) THEN
3398	DO lsp=1, nvar
3399	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3400	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3401	ENDDO
3402	ELSE
3403	DO lsp=1, nvar
3404	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3405	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3406	ENDDO
3407	ENDIF
3408
3409	RETURN
3410	END SUBROUTINE chem_swap_timelevel
3411
3412
3413	!--------------------------------------------------------------------------------------------------!
3414	! Description:
3415	! ------------
3416	!> Subroutine to write restart data for chemistry model
3417	!--------------------------------------------------------------------------------------------------!
3418	SUBROUTINE chem_wrd_local
3419
3420
3421	INTEGER(iwp) :: lsp !< running index for chem spcs.
3422
3423	IF ( TRIM( restart_data_format_output ) == 'fortran_binary' ) THEN
3424
3425	DO lsp = 1, nspec
3426	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
3427	WRITE ( 14 ) chem_species(lsp)%conc
3428	IF ( ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
3429	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
3430	WRITE ( 14 ) chem_species(lsp)%conc_av
3431	ENDIF
3432	ENDDO
3433
3434	ELSEIF ( restart_data_format_output(1:3) == 'mpi' ) THEN
3435
3436	DO lsp = 1, nspec
3437	CALL wrd_mpi_io( TRIM( chem_species(lsp)%name ), chem_species(lsp)%conc )
3438	IF ( ALLOCATED( chem_species(lsp)%conc_av ) ) THEN
3439	CALL wrd_mpi_io( TRIM( chem_species(lsp)%name ) // '_av', chem_species(lsp)%conc_av )
3440	ENDIF
3441	ENDDO
3442
3443	ENDIF
3444
3445	END SUBROUTINE chem_wrd_local
3446
3447
3448	!--------------------------------------------------------------------------------------------------!
3449	! Description:
3450	! ------------
3451	!> Subroutine to calculate the deposition of gases and PMs. For now deposition only takes place on
3452	!> lsm and usm horizontal surfaces. Default surfaces are NOT considered. The deposition of particles
3453	!> is derived following Zhang et al., 2001, gases are deposited using the DEPAC module
3454	!> (van Zanten et al., 2010).
3455	!>
3456	!> @TODO: Consider deposition on vertical surfaces
3457	!> @TODO: Consider overlaying horizontal surfaces
3458	!> @TODO: Consider resolved vegetation
3459	!> @TODO: Check error messages
3460	!--------------------------------------------------------------------------------------------------!
3461	SUBROUTINE chem_depo( i, j )
3462
3463	USE control_parameters, &
3464	ONLY: dt_3d, intermediate_timestep_count, latitude, time_since_reference_point
3465
3466	USE arrays_3d, &
3467	ONLY: dzw, rho_air_zw
3468
3469	USE palm_date_time_mod, &
3470	ONLY: get_date_time
3471
3472	USE surface_mod, &
3473	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, surf_type, surf_usm_h
3474
3475	USE radiation_model_mod, &
3476	ONLY: cos_zenith
3477
3478
3479	INTEGER(iwp) :: day_of_year !< current day of the year
3480	INTEGER(iwp), INTENT(IN) :: i
3481	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
3482	INTEGER(iwp), INTENT(IN) :: j
3483	INTEGER(iwp) :: k !< matching k to surface m at i,j
3484	INTEGER(iwp) :: lsp !< running index for chem spcs.
3485	INTEGER(iwp) :: luv_palm !< index of PALM LSM vegetation_type at current
3486	!< surface element
3487	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current
3488	!< surface element
3489	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current
3490	!< surface element
3491	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current
3492	!< surface element
3493	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current
3494	!< surface element
3495	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface
3496	!< element
3497	INTEGER(iwp) :: luv_dep !< matching DEPAC LU to luv_palm
3498	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
3499	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
3500	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
3501	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
3502	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
3503	INTEGER(iwp) :: m !< index for horizontal surfaces
3504	INTEGER(iwp) :: pspec !< running index
3505	!
3506	!-- Vegetation !< Assign PALM classes to DEPAC land
3507	!< use classes
3508	INTEGER(iwp) :: ind_luv_user = 0 !< ERROR as no class given in PALM
3509	INTEGER(iwp) :: ind_luv_b_soil = 1 !< assigned to ilu_desert
3510	INTEGER(iwp) :: ind_luv_mixed_crops = 2 !< assigned to ilu_arable
3511	INTEGER(iwp) :: ind_luv_s_grass = 3 !< assigned to ilu_grass
3512	INTEGER(iwp) :: ind_luv_ev_needle_trees = 4 !< assigned to ilu_coniferous_forest
3513	INTEGER(iwp) :: ind_luv_de_needle_trees = 5 !< assigned to ilu_coniferous_forest
3514	INTEGER(iwp) :: ind_luv_ev_broad_trees = 6 !< assigned to ilu_tropical_forest
3515	INTEGER(iwp) :: ind_luv_de_broad_trees = 7 !< assigned to ilu_deciduous_forest
3516	INTEGER(iwp) :: ind_luv_t_grass = 8 !< assigned to ilu_grass
3517	INTEGER(iwp) :: ind_luv_desert = 9 !< assigned to ilu_desert
3518	INTEGER(iwp) :: ind_luv_tundra = 10 !< assigned to ilu_other
3519	INTEGER(iwp) :: ind_luv_irr_crops = 11 !< assigned to ilu_arable
3520	INTEGER(iwp) :: ind_luv_semidesert = 12 !< assigned to ilu_other
3521	INTEGER(iwp) :: ind_luv_ice = 13 !< assigned to ilu_ice
3522	INTEGER(iwp) :: ind_luv_marsh = 14 !< assigned to ilu_other
3523	INTEGER(iwp) :: ind_luv_ev_shrubs = 15 !< assigned to ilu_mediterrean_scrub
3524	INTEGER(iwp) :: ind_luv_de_shrubs = 16 !< assigned to ilu_mediterrean_scrub
3525	INTEGER(iwp) :: ind_luv_mixed_forest = 17 !< assigned to ilu_coniferous_forest(ave(decid+conif))
3526	INTEGER(iwp) :: ind_luv_intrup_forest = 18 !< assigned to ilu_other (ave(other+decid))
3527	!
3528	!-- Water
3529	INTEGER(iwp) :: ind_luw_user = 0 !< ERROR as no class given in PALM
3530	INTEGER(iwp) :: ind_luw_lake = 1 !< assigned to ilu_water_inland
3531	INTEGER(iwp) :: ind_luw_river = 2 !< assigned to ilu_water_inland
3532	INTEGER(iwp) :: ind_luw_ocean = 3 !< assigned to ilu_water_sea
3533	INTEGER(iwp) :: ind_luw_pond = 4 !< assigned to ilu_water_inland
3534	INTEGER(iwp) :: ind_luw_fountain = 5 !< assigned to ilu_water_inland
3535	!
3536	!-- Pavement
3537	INTEGER(iwp) :: ind_lup_user = 0 !< ERROR as no class given in PALM
3538	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< assigned to ilu_desert
3539	INTEGER(iwp) :: ind_lup_asph = 2 !< assigned to ilu_desert
3540	INTEGER(iwp) :: ind_lup_conc = 3 !< assigned to ilu_desert
3541	INTEGER(iwp) :: ind_lup_sett = 4 !< assigned to ilu_desert
3542	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< assigned to ilu_desert
3543	INTEGER(iwp) :: ind_lup_cobblest = 6 !< assigned to ilu_desert
3544	INTEGER(iwp) :: ind_lup_metal = 7 !< assigned to ilu_desert
3545	INTEGER(iwp) :: ind_lup_wood = 8 !< assigned to ilu_desert
3546	INTEGER(iwp) :: ind_lup_gravel = 9 !< assigned to ilu_desert
3547	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< assigned to ilu_desert
3548	INTEGER(iwp) :: ind_lup_pebblest = 11 !< assigned to ilu_desert
3549	INTEGER(iwp) :: ind_lup_woodchips = 12 !< assigned to ilu_desert
3550	INTEGER(iwp) :: ind_lup_tartan = 13 !< assigned to ilu_desert
3551	INTEGER(iwp) :: ind_lup_art_turf = 14 !< assigned to ilu_desert
3552	INTEGER(iwp) :: ind_lup_clay = 15 !< assigned to ilu_desert
3553	!
3554	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
3555	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
3556	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
3557	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
3558	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
3559	INTEGER(iwp) :: part_type !< index for particle type (PM10 or PM25) in particle_pars
3560
3561
3562	REAL(wp) :: conc_ijk_ugm3 !< concentration at i, j, k in ug/m3
3563	REAL(wp) :: dens !< density at layer k at i,j
3564	REAL(wp) :: dh !< vertical grid size
3565	REAL(wp) :: diffusivity !< diffusivity
3566	REAL(wp) :: dt_chem !< length of chem time step
3567	REAL(wp) :: dt_dh !< dt_chem/dh
3568	REAL(wp) :: inv_dh !< inverse of vertical grid size
3569	REAL(wp) :: lai !< leaf area index at current surface element
3570	REAL(wp) :: ppm2ugm3 !< conversion factor from ppm to ug/m3
3571	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
3572	REAL(wp) :: r_aero_surf !< aerodynamic resistance (s/m) at current surface element
3573	REAL(wp) :: rb !< quasi-laminar boundary layer resistance (s/m)
3574	REAL(wp) :: rc_tot !< total canopy resistance (s/m)
3575	REAL(wp) :: rh_surf !< relative humidity at current surface element
3576	REAL(wp) :: rs !< Sedimentaion resistance (s/m)
3577	REAL(wp) :: sai !< surface area index at current surface element assumed to be
3578	!< lai + 1
3579	REAL(wp) :: slinnfac
3580	REAL(wp) :: solar_rad !< solar radiation, direct and diffuse, at current surface
3581	!< element
3582	REAL(wp) :: temp_tmp !< temperatur at i,j,k
3583	REAL(wp) :: ts !< surface temperatur in degrees celsius
3584	REAL(wp) :: ustar_surf !< ustar at current surface element
3585	REAL(wp) :: vd_lu !< deposition velocity (m/s)
3586	REAL(wp) :: visc !< Viscosity
3587	REAL(wp) :: vs !< Sedimentation velocity
3588	REAL(wp) :: z0h_surf !< roughness length for heat at current surface element
3589
3590	REAL(wp), DIMENSION(nspec) :: bud !< overall budget at current surface element
3591	REAL(wp), DIMENSION(nspec) :: bud_lud !< budget for USM windows at current surface element
3592	REAL(wp), DIMENSION(nspec) :: bud_lug !< budget for USM green surfaces at current surface
3593	!< element
3594	REAL(wp), DIMENSION(nspec) :: bud_lup !< budget for LSM pavement type at current surface
3595	!< element
3596	REAL(wp), DIMENSION(nspec) :: bud_luu !< budget for USM walls/roofs at current surface
3597	!< element
3598	REAL(wp), DIMENSION(nspec) :: bud_luv !< budget for LSM vegetation type at current surface
3599	!< element
3600	REAL(wp), DIMENSION(nspec) :: bud_luw !< budget for LSM water type at current surface
3601	!< element
3602	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3), for now kept to
3603	!< zero for all species!
3604	REAL(wp), DIMENSION(nspec) :: conc_ijk !< concentration at i,j,k
3605
3606
3607	!
3608	!-- Particle parameters (PM10 (1), PM25 (2)) partsize (diameter in m), rhopart (density in kg/m3),
3609	!-- slipcor (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
3610	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
3611	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
3612	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
3613	/), (/ 3, 2 /) )
3614
3615	LOGICAL :: match_lsm !< flag indicating natural-type surface
3616	LOGICAL :: match_usm !< flag indicating urban-type surface
3617
3618	!
3619	!-- List of names of possible tracers
3620	CHARACTER(LEN=*), PARAMETER :: pspecnames(nposp) = (/ &
3621	'NO2 ', & !< NO2
3622	'NO ', & !< NO
3623	'O3 ', & !< O3
3624	'CO ', & !< CO
3625	'form ', & !< FORM
3626	'ald ', & !< ALD
3627	'pan ', & !< PAN
3628	'mgly ', & !< MGLY
3629	'par ', & !< PAR
3630	'ole ', & !< OLE
3631	'eth ', & !< ETH
3632	'tol ', & !< TOL
3633	'cres ', & !< CRES
3634	'xyl ', & !< XYL
3635	'SO4a_f ', & !< SO4a_f
3636	'SO2 ', & !< SO2
3637	'HNO2 ', & !< HNO2
3638	'CH4 ', & !< CH4
3639	'NH3 ', & !< NH3
3640	'NO3 ', & !< NO3
3641	'OH ', & !< OH
3642	'HO2 ', & !< HO2
3643	'N2O5 ', & !< N2O5
3644	'SO4a_c ', & !< SO4a_c
3645	'NH4a_f ', & !< NH4a_f
3646	'NO3a_f ', & !< NO3a_f
3647	'NO3a_c ', & !< NO3a_c
3648	'C2O3 ', & !< C2O3
3649	'XO2 ', & !< XO2
3650	'XO2N ', & !< XO2N
3651	'cro ', & !< CRO
3652	'HNO3 ', & !< HNO3
3653	'H2O2 ', & !< H2O2
3654	'iso ', & !< ISO
3655	'ispd ', & !< ISPD
3656	'to2 ', & !< TO2
3657	'open ', & !< OPEN
3658	'terp ', & !< TERP
3659	'ec_f ', & !< EC_f
3660	'ec_c ', & !< EC_c
3661	'pom_f ', & !< POM_f
3662	'pom_c ', & !< POM_c
3663	'ppm_f ', & !< PPM_f
3664	'ppm_c ', & !< PPM_c
3665	'na_ff ', & !< Na_ff
3666	'na_f ', & !< Na_f
3667	'na_c ', & !< Na_c
3668	'na_cc ', & !< Na_cc
3669	'na_ccc ', & !< Na_ccc
3670	'dust_ff ', & !< dust_ff
3671	'dust_f ', & !< dust_f
3672	'dust_c ', & !< dust_c
3673	'dust_cc ', & !< dust_cc
3674	'dust_ccc ', & !< dust_ccc
3675	'tpm10 ', & !< tpm10
3676	'tpm25 ', & !< tpm25
3677	'tss ', & !< tss
3678	'tdust ', & !< tdust
3679	'tc ', & !< tc
3680	'tcg ', & !< tcg
3681	'tsoa ', & !< tsoa
3682	'tnmvoc ', & !< tnmvoc
3683	'SOxa ', & !< SOxa
3684	'NOya ', & !< NOya
3685	'NHxa ', & !< NHxa
3686	'NO2_obs ', & !< NO2_obs
3687	'tpm10_biascorr', & !< tpm10_biascorr
3688	'tpm25_biascorr', & !< tpm25_biascorr
3689	'O3_biascorr ' /) !< o3_biascorr
3690	!
3691	!-- Tracer mole mass:
3692	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3693	xm_O * 2 + xm_N, & !< NO2
3694	xm_O + xm_N, & !< NO
3695	xm_O * 3, & !< O3
3696	xm_C + xm_O, & !< CO
3697	xm_H * 2 + xm_C + xm_O, & !< FORM
3698	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3699	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3700	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3701	xm_H * 3 + xm_C, & !< PAR
3702	xm_H * 3 + xm_C * 2, & !< OLE
3703	xm_H * 4 + xm_C * 2, & !< ETH
3704	xm_H * 8 + xm_C * 7, & !< TOL
3705	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3706	xm_H * 10 + xm_C * 8, & !< XYL
3707	xm_S + xm_O * 4, & !< SO4a_f
3708	xm_S + xm_O * 2, & !< SO2
3709	xm_H + xm_O * 2 + xm_N, & !< HNO2
3710	xm_H * 4 + xm_C, & !< CH4
3711	xm_H * 3 + xm_N, & !< NH3
3712	xm_O * 3 + xm_N, & !< NO3
3713	xm_H + xm_O, & !< OH
3714	xm_H + xm_O * 2, & !< HO2
3715	xm_O * 5 + xm_N * 2, & !< N2O5
3716	xm_S + xm_O * 4, & !< SO4a_c
3717	xm_H * 4 + xm_N, & !< NH4a_f
3718	xm_O * 3 + xm_N, & !< NO3a_f
3719	xm_O * 3 + xm_N, & !< NO3a_c
3720	xm_C * 2 + xm_O * 3, & !< C2O3
3721	xm_dummy, & !< XO2
3722	xm_dummy, & !< XO2N
3723	xm_dummy, & !< CRO
3724	xm_H + xm_O * 3 + xm_N, & !< HNO3
3725	xm_H * 2 + xm_O * 2, & !< H2O2
3726	xm_H * 8 + xm_C * 5, & !< ISO
3727	xm_dummy, & !< ISPD
3728	xm_dummy, & !< TO2
3729	xm_dummy, & !< OPEN
3730	xm_H * 16 + xm_C * 10, & !< TERP
3731	xm_dummy, & !< EC_f
3732	xm_dummy, & !< EC_c
3733	xm_dummy, & !< POM_f
3734	xm_dummy, & !< POM_c
3735	xm_dummy, & !< PPM_f
3736	xm_dummy, & !< PPM_c
3737	xm_Na, & !< Na_ff
3738	xm_Na, & !< Na_f
3739	xm_Na, & !< Na_c
3740	xm_Na, & !< Na_cc
3741	xm_Na, & !< Na_ccc
3742	xm_dummy, & !< dust_ff
3743	xm_dummy, & !< dust_f
3744	xm_dummy, & !< dust_c
3745	xm_dummy, & !< dust_cc
3746	xm_dummy, & !< dust_ccc
3747	xm_dummy, & !< tpm10
3748	xm_dummy, & !< tpm25
3749	xm_dummy, & !< tss
3750	xm_dummy, & !< tdust
3751	xm_dummy, & !< tc
3752	xm_dummy, & !< tcg
3753	xm_dummy, & !< tsoa
3754	xm_dummy, & !< tnmvoc
3755	xm_dummy, & !< SOxa
3756	xm_dummy, & !< NOya
3757	xm_dummy, & !< NHxa
3758	xm_O * 2 + xm_N, & !< NO2_obs
3759	xm_dummy, & !< tpm10_biascorr
3760	xm_dummy, & !< tpm25_biascorr
3761	xm_O * 3 /) !< o3_biascorr
3762	!
3763	!-- Get current day of the year
3764	CALL get_date_time( time_since_reference_point, day_of_year = day_of_year )
3765	!
3766	!-- Initialize surface element m
3767	m = 0
3768	k = 0
3769	!
3770	!-- LSM or USM surface present at i,j:
3771	!-- Default surfaces are NOT considered for deposition
3772	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3773	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3774	!
3775	!--For LSM surfaces
3776	IF ( match_lsm ) THEN
3777	!
3778	!-- Get surface element information at i,j:
3779	m = surf_lsm_h%start_index(j,i)
3780	k = surf_lsm_h%k(m)
3781	!
3782	!-- Get needed variables for surface element m
3783	ustar_surf = surf_lsm_h%us(m)
3784	z0h_surf = surf_lsm_h%z0h(m)
3785	r_aero_surf = surf_lsm_h%r_a(m)
3786	solar_rad = surf_lsm_h%rad_sw_dir(m) + surf_lsm_h%rad_sw_dif(m)
3787
3788	lai = surf_lsm_h%lai(m)
3789	sai = lai + 1
3790	!
3791	!-- For small grid spacing neglect R_a
3792	IF ( dzw(k) <= 1.0 ) THEN
3793	r_aero_surf = 0.0_wp
3794	ENDIF
3795	!
3796	!-- Initialize lu's
3797	luv_palm = 0
3798	luv_dep = 0
3799	lup_palm = 0
3800	lup_dep = 0
3801	luw_palm = 0
3802	luw_dep = 0
3803	!
3804	!-- Initialize budgets
3805	bud_luv = 0.0_wp
3806	bud_lup = 0.0_wp
3807	bud_luw = 0.0_wp
3808	!
3809	!-- Get land use for i,j and assign to DEPAC lu
3810	IF ( surf_lsm_h%frac(m,ind_veg_wall) > 0 ) THEN
3811	luv_palm = surf_lsm_h%vegetation_type(m)
3812	IF ( luv_palm == ind_luv_user ) THEN
3813	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3814	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3815	ELSEIF ( luv_palm == ind_luv_b_soil ) THEN
3816	luv_dep = 9
3817	ELSEIF ( luv_palm == ind_luv_mixed_crops ) THEN
3818	luv_dep = 2
3819	ELSEIF ( luv_palm == ind_luv_s_grass ) THEN
3820	luv_dep = 1
3821	ELSEIF ( luv_palm == ind_luv_ev_needle_trees ) THEN
3822	luv_dep = 4
3823	ELSEIF ( luv_palm == ind_luv_de_needle_trees ) THEN
3824	luv_dep = 4
3825	ELSEIF ( luv_palm == ind_luv_ev_broad_trees ) THEN
3826	luv_dep = 12
3827	ELSEIF ( luv_palm == ind_luv_de_broad_trees ) THEN
3828	luv_dep = 5
3829	ELSEIF ( luv_palm == ind_luv_t_grass ) THEN
3830	luv_dep = 1
3831	ELSEIF ( luv_palm == ind_luv_desert ) THEN
3832	luv_dep = 9
3833	ELSEIF ( luv_palm == ind_luv_tundra ) THEN
3834	luv_dep = 8
3835	ELSEIF ( luv_palm == ind_luv_irr_crops ) THEN
3836	luv_dep = 2
3837	ELSEIF ( luv_palm == ind_luv_semidesert ) THEN
3838	luv_dep = 8
3839	ELSEIF ( luv_palm == ind_luv_ice ) THEN
3840	luv_dep = 10
3841	ELSEIF ( luv_palm == ind_luv_marsh ) THEN
3842	luv_dep = 8
3843	ELSEIF ( luv_palm == ind_luv_ev_shrubs ) THEN
3844	luv_dep = 14
3845	ELSEIF ( luv_palm == ind_luv_de_shrubs ) THEN
3846	luv_dep = 14
3847	ELSEIF ( luv_palm == ind_luv_mixed_forest ) THEN
3848	luv_dep = 4
3849	ELSEIF ( luv_palm == ind_luv_intrup_forest ) THEN
3850	luv_dep = 8
3851	ENDIF
3852	ENDIF
3853
3854	IF ( surf_lsm_h%frac(m,ind_pav_green) > 0 ) THEN
3855	lup_palm = surf_lsm_h%pavement_type(m)
3856	IF ( lup_palm == ind_lup_user ) THEN
3857	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3858	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3859	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3860	lup_dep = 9
3861	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3862	lup_dep = 9
3863	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3864	lup_dep = 9
3865	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3866	lup_dep = 9
3867	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3868	lup_dep = 9
3869	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3870	lup_dep = 9
3871	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3872	lup_dep = 9
3873	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3874	lup_dep = 9
3875	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3876	lup_dep = 9
3877	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3878	lup_dep = 9
3879	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3880	lup_dep = 9
3881	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3882	lup_dep = 9
3883	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3884	lup_dep = 9
3885	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3886	lup_dep = 9
3887	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3888	lup_dep = 9
3889	ENDIF
3890	ENDIF
3891
3892	IF ( surf_lsm_h%frac(m,ind_wat_win) > 0 ) THEN
3893	luw_palm = surf_lsm_h%water_type(m)
3894	IF ( luw_palm == ind_luw_user ) THEN
3895	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3896	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3897	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3898	luw_dep = 13
3899	ELSEIF ( luw_palm == ind_luw_river ) THEN
3900	luw_dep = 13
3901	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3902	luw_dep = 6
3903	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3904	luw_dep = 13
3905	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3906	luw_dep = 13
3907	ENDIF
3908	ENDIF
3909	!
3910	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3911	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3912	nwet = 1
3913	ELSE
3914	nwet = 0
3915	ENDIF
3916	!
3917	!-- Compute length of time step
3918	IF ( call_chem_at_all_substeps ) THEN
3919	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3920	ELSE
3921	dt_chem = dt_3d
3922	ENDIF
3923
3924	dh = dzw(k)
3925	inv_dh = 1.0_wp / dh
3926	dt_dh = dt_chem/dh
3927	!
3928	!-- Concentration at i,j,k
3929	DO lsp = 1, nspec
3930	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
3931	ENDDO
3932
3933	!-- Temperature at i,j,k
3934	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3935
3936	ts = temp_tmp - 273.15 !< in degrees celcius
3937	!
3938	!-- Viscosity of air
3939	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
3940	!
3941	!-- Air density at k
3942	dens = rho_air_zw(k)
3943	!
3944	!-- Calculate relative humidity from specific humidity for DEPAC
3945	qv_tmp = MAX( q(k,j,i), 0.0_wp)
3946	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
3947	!
3948	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3949	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3950	!
3951	!-- Vegetation
3952	IF ( surf_lsm_h%frac(m,ind_veg_wall) > 0 ) THEN
3953
3954	!
3955	!-- No vegetation on bare soil, desert or ice:
3956	IF ( ( luv_palm == ind_luv_b_soil ) .OR. ( luv_palm == ind_luv_desert ) .OR. &
3957	( luv_palm == ind_luv_ice ) ) THEN
3958
3959	lai = 0.0_wp
3960	sai = 0.0_wp
3961
3962	ENDIF
3963
3964	slinnfac = 1.0_wp
3965	!
3966	!-- Get deposition velocity vd
3967	DO lsp = 1, nvar
3968	!
3969	!-- Initialize
3970	vs = 0.0_wp
3971	vd_lu = 0.0_wp
3972	rs = 0.0_wp
3973	rb = 0.0_wp
3974	rc_tot = 0.0_wp
3975	IF ( spc_names(lsp) == 'PM10' ) THEN
3976	part_type = 1
3977	!
3978	!-- Sedimentation velocity
3979	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3980	particle_pars(ind_p_size, part_type), &
3981	particle_pars(ind_p_slip, part_type), &
3982	visc)
3983
3984	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3985	vs, &
3986	particle_pars(ind_p_size, part_type), &
3987	particle_pars(ind_p_slip, part_type), &
3988	nwet, temp_tmp, dens, visc, &
3989	luv_dep, &
3990	r_aero_surf, ustar_surf )
3991
3992	bud_luv(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
3993
3994
3995	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3996	part_type = 2
3997	!
3998	!-- Sedimentation velocity
3999	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4000	particle_pars(ind_p_size, part_type), &
4001	particle_pars(ind_p_slip, part_type), &
4002	visc)
4003
4004	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4005	vs, &
4006	particle_pars(ind_p_size, part_type), &
4007	particle_pars(ind_p_slip, part_type), &
4008	nwet, temp_tmp, dens, visc, &
4009	luv_dep , &
4010	r_aero_surf, ustar_surf )
4011
4012	bud_luv(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4013
4014	ELSE !< GASES
4015	!
4016	!-- Read spc_name of current species for gas parameter
4017	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4018	i_pspec = 0
4019	DO pspec = 1, nposp
4020	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4021	i_pspec = pspec
4022	END IF
4023	ENDDO
4024
4025	ELSE
4026	!
4027	!-- For now species not deposited
4028	CYCLE
4029	ENDIF
4030	!
4031	!-- Factor used for conversion from ppb to ug/m3 :
4032	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4033	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4034	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4035	!-- thus:
4036	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4037	!-- Use density at k:
4038	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4039	!
4040	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4041	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4042	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4043	!
4044	!-- Diffusivity for DEPAC relevant gases
4045	!-- Use default value
4046	diffusivity = 0.11e-4
4047	!
4048	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4049	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4050	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4051	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4052	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4053	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4054	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4055	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4056	!
4057	!-- Get quasi-laminar boundary layer resistance rb:
4058	CALL get_rb_cell( ( luv_dep == ilu_water_sea ) .OR. &
4059	( luv_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4060	diffusivity, rb )
4061	!
4062	!-- Get rc_tot
4063	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4064	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luv_dep, &
4065	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4066	diffusivity, r_aero_surf , rb )
4067	!
4068	!-- Calculate budget
4069	IF ( rc_tot <= 0.0 ) THEN
4070
4071	bud_luv(lsp) = 0.0_wp
4072
4073	ELSE
4074
4075	vd_lu = 1.0_wp / ( r_aero_surf + rb + rc_tot )
4076
4077	bud_luv(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4078	( 1.0_wp - EXP( -vd_lu * dt_dh ) ) * dh
4079	ENDIF
4080
4081	ENDIF
4082	ENDDO
4083	ENDIF
4084	!
4085	!-- Pavement
4086	IF ( surf_lsm_h%frac(m,ind_pav_green) > 0 ) THEN
4087	!
4088	!-- No vegetation on pavements:
4089	lai = 0.0_wp
4090	sai = 0.0_wp
4091
4092	slinnfac = 1.0_wp
4093	!
4094	!-- Get vd
4095	DO lsp = 1, nvar
4096	!
4097	!-- Initialize
4098	vs = 0.0_wp
4099	vd_lu = 0.0_wp
4100	rs = 0.0_wp
4101	rb = 0.0_wp
4102	rc_tot = 0.0_wp
4103	IF ( spc_names(lsp) == 'PM10' ) THEN
4104	part_type = 1
4105	!
4106	!-- Sedimentation velocity:
4107	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4108	particle_pars(ind_p_size, part_type), &
4109	particle_pars(ind_p_slip, part_type), &
4110	visc)
4111
4112	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4113	vs, &
4114	particle_pars(ind_p_size, part_type), &
4115	particle_pars(ind_p_slip, part_type), &
4116	nwet, temp_tmp, dens, visc, &
4117	lup_dep, &
4118	r_aero_surf, ustar_surf )
4119
4120	bud_lup(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4121
4122
4123	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4124	part_type = 2
4125	!
4126	!-- Sedimentation velocity:
4127	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4128	particle_pars(ind_p_size, part_type), &
4129	particle_pars(ind_p_slip, part_type), &
4130	visc)
4131
4132	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4133	vs, &
4134	particle_pars(ind_p_size, part_type), &
4135	particle_pars(ind_p_slip, part_type), &
4136	nwet, temp_tmp, dens, visc, &
4137	lup_dep, &
4138	r_aero_surf, ustar_surf )
4139
4140	bud_lup(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4141
4142	ELSE !<GASES
4143	!
4144	!-- Read spc_name of current species for gas parameter
4145	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4146	i_pspec = 0
4147	DO pspec = 1, nposp
4148	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4149	i_pspec = pspec
4150	END IF
4151	ENDDO
4152
4153	ELSE
4154	!
4155	!-- For now species not deposited
4156	CYCLE
4157	ENDIF
4158	!
4159	!-- Factor used for conversion from ppb to ug/m3 :
4160	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4161	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4162	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4163	!-- thus:
4164	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4165	!-- Use density at lowest layer:
4166	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4167	!
4168	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4169	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4170	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4171	!
4172	!-- Diffusivity for DEPAC relevant gases
4173	!-- Use default value
4174	diffusivity = 0.11e-4
4175	!
4176	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4177	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4178	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4179	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4180	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4181	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4182	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4183	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4184	!
4185	!-- Get quasi-laminar boundary layer resistance rb:
4186	CALL get_rb_cell( ( lup_dep == ilu_water_sea ) .OR. &
4187	( lup_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4188	diffusivity, rb )
4189	!
4190	!-- Get rc_tot
4191	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4192	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lup_dep, &
4193	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4194	diffusivity, r_aero_surf , rb )
4195	!
4196	!-- Calculate budget
4197	IF ( rc_tot <= 0.0 ) THEN
4198	bud_lup(lsp) = 0.0_wp
4199	ELSE
4200	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4201	bud_lup(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4202	( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4203	ENDIF
4204
4205	ENDIF
4206	ENDDO
4207	ENDIF
4208	!
4209	!-- Water
4210	IF ( surf_lsm_h%frac(m,ind_wat_win) > 0 ) THEN
4211	!
4212	!-- No vegetation on water:
4213	lai = 0.0_wp
4214	sai = 0.0_wp
4215	slinnfac = 1.0_wp
4216	!
4217	!-- Get vd
4218	DO lsp = 1, nvar
4219	!
4220	!-- Initialize
4221	vs = 0.0_wp
4222	vd_lu = 0.0_wp
4223	rs = 0.0_wp
4224	rb = 0.0_wp
4225	rc_tot = 0.0_wp
4226	IF ( spc_names(lsp) == 'PM10' ) THEN
4227	part_type = 1
4228	!
4229	!-- Sedimentation velocity:
4230	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4231	particle_pars(ind_p_size, part_type), &
4232	particle_pars(ind_p_slip, part_type), &
4233	visc)
4234
4235	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4236	vs, &
4237	particle_pars(ind_p_size, part_type), &
4238	particle_pars(ind_p_slip, part_type), &
4239	nwet, temp_tmp, dens, visc, &
4240	luw_dep, &
4241	r_aero_surf, ustar_surf )
4242
4243	bud_luw(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4244
4245	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4246	part_type = 2
4247	!
4248	!-- Sedimentation velocity:
4249	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4250	particle_pars(ind_p_size, part_type), &
4251	particle_pars(ind_p_slip, part_type), &
4252	visc)
4253
4254	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4255	vs, &
4256	particle_pars(ind_p_size, part_type), &
4257	particle_pars(ind_p_slip, part_type), &
4258	nwet, temp_tmp, dens, visc, &
4259	luw_dep, &
4260	r_aero_surf, ustar_surf )
4261
4262	bud_luw(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4263
4264	ELSE !<GASES
4265	!
4266	!-- Read spc_name of current species for gas PARAMETER
4267	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
4268	i_pspec = 0
4269	DO pspec = 1, nposp
4270	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4271	i_pspec = pspec
4272	END IF
4273	ENDDO
4274
4275	ELSE
4276	!
4277	!-- For now species not deposited
4278	CYCLE
4279	ENDIF
4280	!
4281	!-- Factor used for conversion from ppb to ug/m3 :
4282	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4283	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4284	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4285	!-- thus:
4286	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4287	!-- Use density at lowest layer:
4288	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4289	!
4290	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4291	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4292	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4293	!
4294	!-- Diffusivity for DEPAC relevant gases
4295	!-- Use default value
4296	diffusivity = 0.11e-4
4297	!
4298	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4299	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4300	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4301	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4302	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4303	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4304	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4305	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4306	!
4307	!-- Get quasi-laminar boundary layer resistance rb:
4308	CALL get_rb_cell( ( luw_dep == ilu_water_sea ) .OR. &
4309	( luw_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4310	diffusivity, rb )
4311
4312	!-- Get rc_tot
4313	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4314	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luw_dep, &
4315	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4316	diffusivity, r_aero_surf , rb )
4317	!
4318	!-- Calculate budget
4319	IF ( rc_tot <= 0.0 ) THEN
4320
4321	bud_luw(lsp) = 0.0_wp
4322
4323	ELSE
4324
4325	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4326
4327	bud_luw(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4328	( 1.0_wp - EXP(-vd_lu * dt_dh ) ) * dh
4329	ENDIF
4330
4331	ENDIF
4332	ENDDO
4333	ENDIF
4334
4335
4336	bud = 0.0_wp
4337	!
4338	!-- Calculate overall budget for surface m and adapt concentration
4339	DO lsp = 1, nspec
4340
4341	bud(lsp) = surf_lsm_h%frac(m,ind_veg_wall) * bud_luv(lsp) + &
4342	surf_lsm_h%frac(m,ind_pav_green) * bud_lup(lsp) + &
4343	surf_lsm_h%frac(m,ind_wat_win) * bud_luw(lsp)
4344	!
4345	!-- Compute new concentration:
4346	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4347
4348	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4349
4350	ENDDO
4351
4352	ENDIF
4353	!
4354	!-- For USM surfaces
4355	IF ( match_usm ) THEN
4356	!
4357	!-- Get surface element information at i,j:
4358	m = surf_usm_h%start_index(j,i)
4359	k = surf_usm_h%k(m)
4360	!
4361	!-- Get needed variables for surface element m
4362	ustar_surf = surf_usm_h%us(m)
4363	z0h_surf = surf_usm_h%z0h(m)
4364	r_aero_surf = surf_usm_h%r_a(m)
4365	solar_rad = surf_usm_h%rad_sw_dir(m) + surf_usm_h%rad_sw_dif(m)
4366	lai = surf_usm_h%lai(m)
4367	sai = lai + 1
4368	!
4369	!-- For small grid spacing neglect R_a
4370	IF ( dzw(k) <= 1.0 ) THEN
4371	r_aero_surf = 0.0_wp
4372	ENDIF
4373	!
4374	!-- Initialize lu's
4375	luu_palm = 0
4376	luu_dep = 0
4377	lug_palm = 0
4378	lug_dep = 0
4379	lud_palm = 0
4380	lud_dep = 0
4381	!
4382	!-- Initialize budgets
4383	bud_luu = 0.0_wp
4384	bud_lug = 0.0_wp
4385	bud_lud = 0.0_wp
4386	!
4387	!-- Get land use for i,j and assign to DEPAC lu
4388	IF ( surf_usm_h%frac(m,ind_pav_green) > 0 ) THEN
4389	!
4390	!-- For green urban surfaces (e.g. green roofs assume LU short grass
4391	lug_palm = ind_luv_s_grass
4392	IF ( lug_palm == ind_luv_user ) THEN
4393	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
4394	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
4395	ELSEIF ( lug_palm == ind_luv_b_soil ) THEN
4396	lug_dep = 9
4397	ELSEIF ( lug_palm == ind_luv_mixed_crops ) THEN
4398	lug_dep = 2
4399	ELSEIF ( lug_palm == ind_luv_s_grass ) THEN
4400	lug_dep = 1
4401	ELSEIF ( lug_palm == ind_luv_ev_needle_trees ) THEN
4402	lug_dep = 4
4403	ELSEIF ( lug_palm == ind_luv_de_needle_trees ) THEN
4404	lug_dep = 4
4405	ELSEIF ( lug_palm == ind_luv_ev_broad_trees ) THEN
4406	lug_dep = 12
4407	ELSEIF ( lug_palm == ind_luv_de_broad_trees ) THEN
4408	lug_dep = 5
4409	ELSEIF ( lug_palm == ind_luv_t_grass ) THEN
4410	lug_dep = 1
4411	ELSEIF ( lug_palm == ind_luv_desert ) THEN
4412	lug_dep = 9
4413	ELSEIF ( lug_palm == ind_luv_tundra ) THEN
4414	lug_dep = 8
4415	ELSEIF ( lug_palm == ind_luv_irr_crops ) THEN
4416	lug_dep = 2
4417	ELSEIF ( lug_palm == ind_luv_semidesert ) THEN
4418	lug_dep = 8
4419	ELSEIF ( lug_palm == ind_luv_ice ) THEN
4420	lug_dep = 10
4421	ELSEIF ( lug_palm == ind_luv_marsh ) THEN
4422	lug_dep = 8
4423	ELSEIF ( lug_palm == ind_luv_ev_shrubs ) THEN
4424	lug_dep = 14
4425	ELSEIF ( lug_palm == ind_luv_de_shrubs ) THEN
4426	lug_dep = 14
4427	ELSEIF ( lug_palm == ind_luv_mixed_forest ) THEN
4428	lug_dep = 4
4429	ELSEIF ( lug_palm == ind_luv_intrup_forest ) THEN
4430	lug_dep = 8
4431	ENDIF
4432	ENDIF
4433
4434	IF ( surf_usm_h%frac(m,ind_veg_wall) > 0 ) THEN
4435	!
4436	!-- For walls in USM assume concrete walls/roofs,
4437	!-- assumed LU class desert as also assumed for pavements in LSM
4438	luu_palm = ind_lup_conc
4439	IF ( luu_palm == ind_lup_user ) THEN
4440	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4441	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
4442	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
4443	luu_dep = 9
4444	ELSEIF ( luu_palm == ind_lup_asph ) THEN
4445	luu_dep = 9
4446	ELSEIF ( luu_palm == ind_lup_conc ) THEN
4447	luu_dep = 9
4448	ELSEIF ( luu_palm == ind_lup_sett ) THEN
4449	luu_dep = 9
4450	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
4451	luu_dep = 9
4452	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
4453	luu_dep = 9
4454	ELSEIF ( luu_palm == ind_lup_metal ) THEN
4455	luu_dep = 9
4456	ELSEIF ( luu_palm == ind_lup_wood ) THEN
4457	luu_dep = 9
4458	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
4459	luu_dep = 9
4460	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
4461	luu_dep = 9
4462	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
4463	luu_dep = 9
4464	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
4465	luu_dep = 9
4466	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
4467	luu_dep = 9
4468	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
4469	luu_dep = 9
4470	ELSEIF ( luu_palm == ind_lup_clay ) THEN
4471	luu_dep = 9
4472	ENDIF
4473	ENDIF
4474
4475	IF ( surf_usm_h%frac(m,ind_wat_win) > 0 ) THEN
4476	!
4477	!-- For windows in USM assume metal as this is as close as we get, assumed LU class desert as
4478	!-- also assumed for pavements in LSM.
4479	lud_palm = ind_lup_metal
4480	IF ( lud_palm == ind_lup_user ) THEN
4481	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4482	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
4483	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
4484	lud_dep = 9
4485	ELSEIF ( lud_palm == ind_lup_asph ) THEN
4486	lud_dep = 9
4487	ELSEIF ( lud_palm == ind_lup_conc ) THEN
4488	lud_dep = 9
4489	ELSEIF ( lud_palm == ind_lup_sett ) THEN
4490	lud_dep = 9
4491	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
4492	lud_dep = 9
4493	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
4494	lud_dep = 9
4495	ELSEIF ( lud_palm == ind_lup_metal ) THEN
4496	lud_dep = 9
4497	ELSEIF ( lud_palm == ind_lup_wood ) THEN
4498	lud_dep = 9
4499	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
4500	lud_dep = 9
4501	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
4502	lud_dep = 9
4503	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
4504	lud_dep = 9
4505	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
4506	lud_dep = 9
4507	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
4508	lud_dep = 9
4509	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
4510	lud_dep = 9
4511	ELSEIF ( lud_palm == ind_lup_clay ) THEN
4512	lud_dep = 9
4513	ENDIF
4514	ENDIF
4515	!
4516	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
4517	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
4518	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
4519	! nwet = 1
4520	!ELSE
4521	nwet = 0
4522	!ENDIF
4523	!
4524	!-- Compute length of time step
4525	IF ( call_chem_at_all_substeps ) THEN
4526	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
4527	ELSE
4528	dt_chem = dt_3d
4529	ENDIF
4530
4531	dh = dzw(k)
4532	inv_dh = 1.0_wp / dh
4533	dt_dh = dt_chem / dh
4534	!
4535	!-- Concentration at i,j,k
4536	DO lsp = 1, nspec
4537	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
4538	ENDDO
4539	!
4540	!-- Temperature at i,j,k
4541	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
4542
4543	ts = temp_tmp - 273.15 !< in degrees celcius
4544	!
4545	!-- Viscosity of air
4546	visc = 1.496e-6 * temp_tmp**1.5 / ( temp_tmp + 120.0 )
4547	!
4548	!-- Air density at k
4549	dens = rho_air_zw(k)
4550	!
4551	!-- Calculate relative humidity from specific humidity for DEPAC
4552	qv_tmp = MAX( q(k,j,i), 0.0_wp )
4553	rh_surf = relativehumidity_from_specifichumidity( qv_tmp, temp_tmp, hyp(k) )
4554	!
4555	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget for
4556	!-- each surface fraction. Then derive overall budget taking into account the surface fractions.
4557
4558	!-- Walls/roofs
4559	IF ( surf_usm_h%frac(m,ind_veg_wall) > 0 ) THEN
4560	!
4561	!-- No vegetation on non-green walls:
4562	lai = 0.0_wp
4563	sai = 0.0_wp
4564
4565	slinnfac = 1.0_wp
4566	!
4567	!-- Get vd
4568	DO lsp = 1, nvar
4569	!
4570	!-- Initialize
4571	vs = 0.0_wp
4572	vd_lu = 0.0_wp
4573	rs = 0.0_wp
4574	rb = 0.0_wp
4575	rc_tot = 0.0_wp
4576	IF (spc_names(lsp) == 'PM10' ) THEN
4577	part_type = 1
4578	!
4579	!-- Sedimentation velocity
4580	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4581	particle_pars(ind_p_size, part_type), &
4582	particle_pars(ind_p_slip, part_type), &
4583	visc)
4584
4585	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4586	vs, &
4587	particle_pars(ind_p_size, part_type), &
4588	particle_pars(ind_p_slip, part_type), &
4589	nwet, temp_tmp, dens, visc, &
4590	luu_dep, &
4591	r_aero_surf, ustar_surf )
4592
4593	bud_luu(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4594
4595	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4596	part_type = 2
4597	!
4598	!-- Sedimentation velocity
4599	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4600	particle_pars(ind_p_size, part_type), &
4601	particle_pars(ind_p_slip, part_type), &
4602	visc)
4603
4604	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4605	vs, &
4606	particle_pars(ind_p_size, part_type), &
4607	particle_pars(ind_p_slip, part_type), &
4608	nwet, temp_tmp, dens, visc, &
4609	luu_dep , &
4610	r_aero_surf, ustar_surf )
4611
4612	bud_luu(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4613
4614	ELSE !< GASES
4615	!
4616	!-- Read spc_name of current species for gas parameter
4617	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4618	i_pspec = 0
4619	DO pspec = 1, nposp
4620	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4621	i_pspec = pspec
4622	END IF
4623	ENDDO
4624	ELSE
4625	!
4626	!-- For now species not deposited
4627	CYCLE
4628	ENDIF
4629	!
4630	!-- Factor used for conversion from ppb to ug/m3 :
4631	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4632	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4633	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4634	!-- thus:
4635	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4636	!-- Use density at k:
4637	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4638
4639	!
4640	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4641	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4642	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4643	!
4644	!-- Diffusivity for DEPAC relevant gases
4645	!-- Use default value
4646	diffusivity = 0.11e-4
4647	!
4648	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4649	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4650	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4651	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4652	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4653	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4654	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4655	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4656	!
4657	!-- Get quasi-laminar boundary layer resistance rb:
4658	CALL get_rb_cell( ( luu_dep == ilu_water_sea ) .OR. &
4659	( luu_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4660	diffusivity, rb )
4661	!
4662	!-- Get rc_tot
4663	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4664	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luu_dep, &
4665	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4666	diffusivity, r_aero_surf, rb )
4667	!
4668	!-- Calculate budget
4669	IF ( rc_tot <= 0.0 ) THEN
4670
4671	bud_luu(lsp) = 0.0_wp
4672
4673	ELSE
4674
4675	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4676
4677	bud_luu(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4678	( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4679	ENDIF
4680
4681	ENDIF
4682	ENDDO
4683	ENDIF
4684	!
4685	!-- Green usm surfaces
4686	IF ( surf_usm_h%frac(m,ind_pav_green) > 0 ) THEN
4687
4688	!
4689	!-- No vegetation on bare soil, desert or ice:
4690	IF ( ( lug_palm == ind_luv_b_soil ) .OR. ( lug_palm == ind_luv_desert ) .OR. &
4691	( lug_palm == ind_luv_ice ) ) THEN
4692
4693	lai = 0.0_wp
4694	sai = 0.0_wp
4695
4696	ENDIF
4697
4698
4699	slinnfac = 1.0_wp
4700	!
4701	!-- Get vd
4702	DO lsp = 1, nvar
4703	!
4704	!-- Initialize
4705	vs = 0.0_wp
4706	vd_lu = 0.0_wp
4707	rs = 0.0_wp
4708	rb = 0.0_wp
4709	rc_tot = 0.0_wp
4710	IF ( spc_names(lsp) == 'PM10' ) THEN
4711	part_type = 1
4712	!
4713	!-- Sedimentation velocity
4714	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4715	particle_pars(ind_p_size, part_type), &
4716	particle_pars(ind_p_slip, part_type), &
4717	visc)
4718
4719	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4720	vs, &
4721	particle_pars(ind_p_size, part_type), &
4722	particle_pars(ind_p_slip, part_type), &
4723	nwet, temp_tmp, dens, visc, &
4724	lug_dep, &
4725	r_aero_surf, ustar_surf )
4726
4727	bud_lug(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4728
4729	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4730	part_type = 2
4731	!
4732	!-- Sedimentation velocity
4733	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4734	particle_pars(ind_p_size, part_type), &
4735	particle_pars(ind_p_slip, part_type), &
4736	visc)
4737
4738	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4739	vs, &
4740	particle_pars(ind_p_size, part_type), &
4741	particle_pars(ind_p_slip, part_type), &
4742	nwet, temp_tmp, dens, visc, &
4743	lug_dep, &
4744	r_aero_surf, ustar_surf )
4745
4746	bud_lug(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4747
4748	ELSE !< GASES
4749	!
4750	!-- Read spc_name of current species for gas parameter
4751	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4752	i_pspec = 0
4753	DO pspec = 1, nposp
4754	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4755	i_pspec = pspec
4756	END IF
4757	ENDDO
4758	ELSE
4759	!
4760	!-- For now species not deposited
4761	CYCLE
4762	ENDIF
4763	!
4764	!-- Factor used for conversion from ppb to ug/m3 :
4765	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4766	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4767	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4768	!-- thus:
4769	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4770	!-- Use density at k:
4771	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4772	!
4773	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4774	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4775	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4776	!
4777	!-- Diffusivity for DEPAC relevant gases
4778	!-- Use default value
4779	diffusivity = 0.11e-4
4780	!
4781	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4782	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4783	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4784	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4785	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4786	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4787	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4788	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4789	!
4790	!-- Get quasi-laminar boundary layer resistance rb:
4791	CALL get_rb_cell( ( lug_dep == ilu_water_sea ) .OR. &
4792	( lug_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4793	diffusivity, rb )
4794	!
4795	!-- Get rc_tot
4796	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4797	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lug_dep, &
4798	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4799	diffusivity, r_aero_surf , rb )
4800	!
4801	!-- Calculate budget
4802	IF ( rc_tot <= 0.0 ) THEN
4803
4804	bud_lug(lsp) = 0.0_wp
4805
4806	ELSE
4807
4808	vd_lu = 1.0_wp / ( r_aero_surf + rb + rc_tot )
4809
4810	bud_lug(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4811	( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4812	ENDIF
4813
4814	ENDIF
4815	ENDDO
4816	ENDIF
4817	!
4818	!-- Windows
4819	IF ( surf_usm_h%frac(m,ind_wat_win) > 0 ) THEN
4820	!
4821	!-- No vegetation on windows:
4822	lai = 0.0_wp
4823	sai = 0.0_wp
4824
4825	slinnfac = 1.0_wp
4826	!
4827	!-- Get vd
4828	DO lsp = 1, nvar
4829	!
4830	!-- Initialize
4831	vs = 0.0_wp
4832	vd_lu = 0.0_wp
4833	rs = 0.0_wp
4834	rb = 0.0_wp
4835	rc_tot = 0.0_wp
4836	IF ( spc_names(lsp) == 'PM10' ) THEN
4837	part_type = 1
4838	!
4839	!-- Sedimentation velocity
4840	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4841	particle_pars(ind_p_size, part_type), &
4842	particle_pars(ind_p_slip, part_type), &
4843	visc)
4844
4845	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4846	particle_pars(ind_p_size, part_type), &
4847	particle_pars(ind_p_slip, part_type), &
4848	nwet, temp_tmp, dens, visc, &
4849	lud_dep, r_aero_surf, ustar_surf )
4850
4851	bud_lud(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4852
4853	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4854	part_type = 2
4855	!
4856	!-- Sedimentation velocity
4857	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4858	particle_pars(ind_p_size, part_type), &
4859	particle_pars(ind_p_slip, part_type), &
4860	visc)
4861
4862	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4863	particle_pars(ind_p_size, part_type), &
4864	particle_pars(ind_p_slip, part_type), &
4865	nwet, temp_tmp, dens, visc, &
4866	lud_dep, &
4867	r_aero_surf, ustar_surf )
4868
4869	bud_lud(lsp) = - conc_ijk(lsp) * ( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4870
4871	ELSE !< GASES
4872	!
4873	!-- Read spc_name of current species for gas PARAMETER
4874	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4875	i_pspec = 0
4876	DO pspec = 1, nposp
4877	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4878	i_pspec = pspec
4879	END IF
4880	ENDDO
4881	ELSE
4882	!
4883	!-- For now species not deposited
4884	CYCLE
4885	ENDIF
4886	!
4887	!-- Factor used for conversion from ppb to ug/m3 :
4888	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4889	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4890	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4891	!-- thus:
4892	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4893	!-- Use density at k:
4894
4895	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4896	!
4897	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4898	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4899	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4900	!
4901	!-- Diffusivity for DEPAC relevant gases
4902	!-- Use default value
4903	diffusivity = 0.11e-4
4904	!
4905	!-- Overwrite with known coefficients of diffusivity from Massman (1998)
4906	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4907	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4908	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4909	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4910	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4911	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4912	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4913	!
4914	!-- Get quasi-laminar boundary layer resistance rb:
4915	CALL get_rb_cell( ( lud_dep == ilu_water_sea ) .OR. &
4916	( lud_dep == ilu_water_inland ), z0h_surf, ustar_surf, &
4917	diffusivity, rb )
4918	!
4919	!-- Get rc_tot
4920	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4921	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lud_dep, &
4922	2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, &
4923	diffusivity, r_aero_surf , rb )
4924	!
4925	!-- Calculate budget
4926	IF ( rc_tot <= 0.0 ) THEN
4927
4928	bud_lud(lsp) = 0.0_wp
4929
4930	ELSE
4931
4932	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4933
4934	bud_lud(lsp) = - ( conc_ijk(lsp) - ccomp_tot(lsp) ) * &
4935	( 1.0_wp - EXP( - vd_lu * dt_dh ) ) * dh
4936	ENDIF
4937
4938	ENDIF
4939	ENDDO
4940	ENDIF
4941
4942
4943	bud = 0.0_wp
4944	!
4945	!-- Calculate overall budget for surface m and adapt concentration
4946	DO lsp = 1, nspec
4947
4948
4949	bud(lsp) = surf_usm_h%frac(m,ind_veg_wall) * bud_luu(lsp) + &
4950	surf_usm_h%frac(m,ind_pav_green) * bud_lug(lsp) + &
4951	surf_usm_h%frac(m,ind_wat_win) * bud_lud(lsp)
4952	!
4953	!-- Compute new concentration
4954	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4955
4956	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4957
4958	ENDDO
4959
4960	ENDIF
4961
4962
4963	END SUBROUTINE chem_depo
4964
4965
4966	!--------------------------------------------------------------------------------------------------!
4967	! Description:
4968	! ------------
4969	!> Subroutine to compute total canopy (or surface) resistance Rc for gases
4970	!>
4971	!> DEPAC:
4972	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC module of the
4973	!> LOTOS-EUROS model (Manders et al., 2017)
4974	!>
4975	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see van Zanten et al., 2010.
4976	!--------------------------------------------------------------------------------------------------!
4977	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, solar_rad, sinphi, rh, lai, sai,&
4978	nwet, lu, iratns, rc_tot, ccomp_tot, p, conc_ijk_ugm3, diffusivity,&
4979	ra, rb )
4980	!
4981	!-- Some of depac arguments are OPTIONAL:
4982	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4983	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot,&
4984	!-- ccomp_tot, [smi])
4985	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4986	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot,&
4987	!-- ccomp_tot, [smi], c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4988	!--
4989	!-- C. compute effective Rc based on compensation points (used for OPS):
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)
4993	!-- X1. Extra (OPTIONAL) output variables:
4994	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot,&
4995	!-- ccomp_tot, [smi], c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, ra, &
4996	!-- rb, rc_eff, gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, &
4997	!-- lai_out, sai_out)
4998	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4999	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot,&
5000	!-- ccomp_tot, [smi], c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, ra, &
5001	!-- rb, rc_eff, gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, &
5002	!-- lai_out, sai_out, calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
5003
5004
5005	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
5006	!< 'HNO3','NO','NO2','O3','SO2','NH3'
5007	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
5008	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
5009	!< iratns = 1: low NH3/SO2
5010	!< iratns = 2: high NH3/SO2
5011	!< iratns = 3: very low NH3/SO2
5012	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5013	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
5014
5015	REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< actual atmospheric concentration (ug/m3), in
5016	!< DEPAC=Catm
5017	REAL(wp), INTENT(IN) :: diffusivity !< diffusivity
5018	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
5019	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S.
5020	!< hemisphere not possible)
5021	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
5022	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
5023	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
5024	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5025	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and
5026	!< stems)
5027	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
5028	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5029	REAL(wp), INTENT(IN) :: t !< temperature (C)
5030	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5031
5032	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
5033	! !< [= 0 for species that don't have a compensation
5034	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5035
5036	!-- Local variables:
5037	!
5038	!-- Component number taken from component name, paramteres matched with include files
5039	INTEGER(iwp) :: icmp
5040	!
5041	!-- Component numbers:
5042	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
5043	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
5044	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
5045	INTEGER(iwp), PARAMETER :: icmp_no = 4
5046	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
5047	INTEGER(iwp), PARAMETER :: icmp_co = 6
5048	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
5049	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
5050	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
5051	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
5052
5053	LOGICAL :: ready !< Rc has been set:
5054	!< = 1 -> constant Rc
5055	!< = 2 -> temperature dependent Rc
5056	!
5057	!-- Vegetation indicators:
5058	LOGICAL :: lai_present !< leaves are present for current land use type
5059	LOGICAL :: sai_present !< vegetation is present for current land use
5060	!< type
5061
5062	REAL(wp) :: csoil !< soil compensation point (ug/m3)
5063	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
5064	REAL(wp) :: cw !< external leaf surface compensation point
5065	!< (ug/m3)
5066	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
5067	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
5068	REAL(wp) :: gstom !< stomatal conductance (m/s)
5069	REAL(wp) :: gw !< external leaf conductance (m/s)
5070	! REAL(wp) :: laimax !< maximum leaf area index (-)
5071	!
5072	!-- Next statement is just to avoid compiler warning about unused variable
5073	IF ( day_of_year == 0 .OR. ( conc_ijk_ugm3 + lat + ra + rb ) > 0.0_wp ) CONTINUE
5074	!
5075	!-- Define component number
5076	SELECT CASE ( TRIM( compnam ) )
5077
5078	CASE ( 'O3', 'o3' )
5079	icmp = icmp_o3
5080
5081	CASE ( 'SO2', 'so2' )
5082	icmp = icmp_so2
5083
5084	CASE ( 'NO2', 'no2' )
5085	icmp = icmp_no2
5086
5087	CASE ( 'NO', 'no' )
5088	icmp = icmp_no
5089
5090	CASE ( 'NH3', 'nh3' )
5091	icmp = icmp_nh3
5092
5093	CASE ( 'CO', 'co' )
5094	icmp = icmp_co
5095
5096	CASE ( 'NO3', 'no3' )
5097	icmp = icmp_no3
5098
5099	CASE ( 'HNO3', 'hno3' )
5100	icmp = icmp_hno3
5101
5102	CASE ( 'N2O5', 'n2o5' )
5103	icmp = icmp_n2o5
5104
5105	CASE ( 'H2O2', 'h2o2' )
5106	icmp = icmp_h2o2
5107
5108	CASE default
5109	!
5110	!-- Component not part of DEPAC --> not deposited
5111	RETURN
5112
5113	END SELECT
5114
5115	!
5116	!-- Inititalize
5117	gw = 0.0_wp
5118	gstom = 0.0_wp
5119	gsoil_eff = 0.0_wp
5120	gc_tot = 0.0_wp
5121	cw = 0.0_wp
5122	cstom = 0.0_wp
5123	csoil = 0.0_wp
5124	!
5125	!-- Check whether vegetation is present:
5126	lai_present = ( lai > 0.0 )
5127	sai_present = ( sai > 0.0 )
5128	!
5129	!-- Set Rc (i.e. rc_tot) in special cases:
5130	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
5131	!
5132	!-- If Rc is not set:
5133	IF ( .NOT. ready ) then
5134	!
5135	!-- External conductance:
5136	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
5137	!
5138	!-- Stomatal conductance:
5139	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, &
5140	gstom, p )
5141	!
5142	!-- Effective soil conductance:
5143	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5144	!
5145	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
5146	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5147	!
5148	!-- Needed to include compensation point for NH3
5149	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
5150	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
5151	!-- lai_present, sai_present, &
5152	!-- ccomp_tot, &
5153	!-- conc_ijk_ugm3=conc_ijk_ugm3,c_ave_prev_nh3=c_ave_prev_nh3, &
5154	!-- c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
5155	!-- tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
5156	!
5157	!-- Effective Rc based on compensation points:
5158	!-- IF ( PRESENT( rc_eff ) ) THEN
5159	!-- check on required arguments:
5160	!-- IF ( ( .NOT. PRESENT( conc_ijk_ugm3 ) ) .OR. ( .NOT. PRESENT( ra ) ) .OR. &
5161	!-- ( .NOT. PRESENT( rb ) ) ) THEN
5162	!-- STOP 'output argument rc_eff requires input arguments conc_ijk_ugm3, ra and rb'
5163	!-- ENDIF
5164	!
5165	!-- Compute rc_eff :
5166	!-- CALL rc_comp_point_rc_eff(ccomp_tot,conc_ijk_ugm3,ra,rb,rc_tot,rc_eff)
5167	!-- ENDIF
5168	ENDIF
5169
5170	END SUBROUTINE drydepos_gas_depac
5171
5172
5173	!--------------------------------------------------------------------------------------------------!
5174	! Description:
5175	! ------------
5176	!> Subroutine to compute total canopy resistance in special cases
5177	!--------------------------------------------------------------------------------------------------!
5178	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
5179
5180
5181	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
5182
5183	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5184	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5185	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
5186
5187	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
5188	!< = 1 -> constant Rc
5189
5190	REAL(wp), INTENT(IN) :: t !< temperature (C)
5191
5192	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
5193	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5194
5195	!
5196	!-- Next line is to avoid compiler warning about unused variable
5197	IF ( icmp == 0 ) CONTINUE
5198	!
5199	!-- rc_tot is not yet set:
5200	ready = .FALSE.
5201	!
5202	!-- Default compensation point in special CASEs = 0:
5203	ccomp_tot = 0.0_wp
5204
5205	SELECT CASE( TRIM( compnam ) )
5206	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
5207	!
5208	!-- No separate resistances for HNO3; just one total canopy resistance:
5209	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
5210	!
5211	!-- T < 5 C and snow:
5212	rc_tot = 50.0_wp
5213	ELSE
5214	!
5215	!-- All other circumstances:
5216	rc_tot = 10.0_wp
5217	ENDIF
5218	ready = .TRUE.
5219
5220	CASE( 'NO', 'CO' )
5221	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
5222	rc_tot = 2000.0_wp
5223	ready = .TRUE.
5224	ELSEIF ( nwet == 1 ) THEN !< wet
5225	rc_tot = 2000.0_wp
5226	ready = .TRUE.
5227	ENDIF
5228	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
5229	!
5230	!-- snow surface:
5231	IF ( nwet == 9 ) THEN
5232	!
5233	!-- To be activated when snow is implemented
5234	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
5235	ready = .TRUE.
5236	ENDIF
5237	CASE default
5238	message_string = 'Component '// TRIM( compnam ) // ' not supported'
5239	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
5240	END SELECT
5241
5242	END SUBROUTINE rc_special
5243
5244
5245	!--------------------------------------------------------------------------------------------------!
5246	! Description:
5247	! ------------
5248	!> Subroutine to compute external conductance
5249	!--------------------------------------------------------------------------------------------------!
5250	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
5251
5252	!
5253	!-- Input/output variables:
5254	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
5255	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
5256	!< iratns = 1: low NH3/SO2
5257	!< iratns = 2: high NH3/SO2
5258	!< iratns = 3: very low NH3/SO2
5259
5260	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
5261
5262	LOGICAL, INTENT(IN) :: sai_present
5263
5264	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5265	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
5266	REAL(wp), INTENT(IN) :: t !< temperature (C)
5267
5268	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5269
5270	SELECT CASE( TRIM( compnam ) )
5271
5272	CASE( 'NO2' )
5273	CALL rw_constant( 2000.0_wp, sai_present, gw )
5274
5275	CASE( 'NO', 'CO' )
5276	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
5277
5278	CASE( 'O3' )
5279	CALL rw_constant( 2500.0_wp, sai_present, gw )
5280
5281	CASE( 'SO2' )
5282	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
5283
5284	CASE( 'NH3' )
5285	CALL rw_nh3_sutton( t, rh, sai_present, gw )
5286	!
5287	!-- Conversion from leaf resistance to canopy resistance by multiplying with sai:
5288	gw = sai * gw
5289
5290	CASE default
5291	message_string = 'Component '// TRIM( compnam ) // ' not supported'
5292	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
5293	END SELECT
5294
5295	END SUBROUTINE rc_gw
5296
5297
5298	!--------------------------------------------------------------------------------------------------!
5299	! Description:
5300	! ------------
5301	!> Subroutine to compute external leaf conductance for SO2
5302	!--------------------------------------------------------------------------------------------------!
5303	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
5304
5305	!
5306	!-- Input/output variables:
5307	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
5308	!< iratns = 1: low NH3/SO2
5309	!< iratns = 2: high NH3/SO2
5310	!< iratns = 3: very low NH3/SO2
5311	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
5312
5313	LOGICAL, INTENT(IN) :: sai_present
5314
5315	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5316	REAL(wp), INTENT(IN) :: t !< temperature (C)
5317
5318	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5319	!
5320	!-- Local variables:
5321	REAL(wp) :: rw !< external leaf resistance (s/m)
5322	!
5323	!-- Check if vegetation present:
5324	IF ( sai_present ) THEN
5325
5326	IF ( nwet == 0 ) THEN
5327	!
5328	!-- ------------------------
5329	!-- dry surface
5330	!-- ------------------------
5331	!-- T > -1 C
5332	IF ( t > -1.0_wp ) THEN
5333	IF ( rh < 81.3_wp ) THEN
5334	rw = 25000.0_wp * EXP( -0.0693_wp * rh )
5335	ELSE
5336	rw = 0.58e12 * EXP( -0.278_wp * rh ) + 10.0_wp
5337	ENDIF
5338	ELSE
5339	! -5 C < T <= -1 C
5340	IF ( t > -5.0_wp ) THEN
5341	rw = 200.0_wp
5342	ELSE
5343	! T <= -5 C
5344	rw = 500.0_wp
5345	ENDIF
5346	ENDIF
5347	ELSE
5348	!
5349	!-- ------------------------
5350	!-- wet surface
5351	!-- ------------------------
5352	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
5353	ENDIF
5354	!
5355	!-- Very low NH3/SO2 ratio:
5356	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
5357	!
5358	!-- Conductance:
5359	gw = 1.0_wp / rw
5360	ELSE
5361	!
5362	!-- No vegetation:
5363	gw = 0.0_wp
5364	ENDIF
5365
5366	END SUBROUTINE rw_so2
5367
5368
5369	!--------------------------------------------------------------------------------------------------!
5370	! Description:
5371	! ------------
5372	!> Subroutine to compute external leaf conductance for NH3, following Sutton & Fowler, 1993
5373	!--------------------------------------------------------------------------------------------------!
5374	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
5375
5376	!
5377	!-- Input/output variables:
5378	LOGICAL, INTENT(IN) :: sai_present
5379
5380	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5381	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
5382
5383	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5384	!
5385	!-- Local variables:
5386	REAL(wp) :: rw !< external leaf resistance (s/m)
5387	REAL(wp) :: sai_grass_haarweg !< surface area index at experimental site Haarweg
5388	!
5389	!-- Fix sai_grass at value valid for Haarweg data for which gamma_w parametrization is derived
5390	sai_grass_haarweg = 3.5_wp
5391	!
5392	!-- Calculation rw:
5393	!-- 100 - rh
5394	!-- rw = 2.0 * exp(----------)
5395	!-- 12
5396
5397	IF ( sai_present ) THEN
5398	!
5399	!-- External resistance according to Sutton & Fowler, 1993
5400	rw = 2.0_wp * EXP( ( 100.0_wp - rh ) / 12.0_wp )
5401	rw = sai_grass_haarweg * rw
5402	!
5403	!-- Frozen soil (from Depac v1):
5404	IF ( tsurf < 0.0_wp ) rw = 200.0_wp
5405	!
5406	!-- Conductance:
5407	gw = 1.0_wp / rw
5408	ELSE
5409	! no vegetation:
5410	gw = 0.0_wp
5411	ENDIF
5412
5413	END SUBROUTINE rw_nh3_sutton
5414
5415
5416	!--------------------------------------------------------------------------------------------------!
5417	! Description:
5418	! ------------
5419	!> Subroutine to compute external leaf conductance
5420	!--------------------------------------------------------------------------------------------------!
5421	SUBROUTINE rw_constant( rw_val, sai_present, gw )
5422
5423	!
5424	!-- Input/output variables:
5425	LOGICAL, INTENT(IN) :: sai_present
5426
5427	REAL(wp), INTENT(IN) :: rw_val !< constant value of Rw
5428
5429	REAL(wp), INTENT(OUT) :: gw !< wernal leaf conductance (m/s)
5430	!
5431	!-- Compute conductance:
5432	IF ( sai_present .AND. .NOT. missing(rw_val) ) THEN
5433	gw = 1.0_wp / rw_val
5434	ELSE
5435	gw = 0.0_wp
5436	ENDIF
5437
5438	END SUBROUTINE rw_constant
5439
5440
5441	!--------------------------------------------------------------------------------------------------!
5442	! Description:
5443	! ------------
5444	!> Subroutine to compute stomatal conductance
5445	!--------------------------------------------------------------------------------------------------!
5446	SUBROUTINE rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, &
5447	gstom, p )
5448
5449	!
5450	!-- input/output variables:
5451	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
5452
5453	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5454	INTEGER(iwp), INTENT(IN) :: lu !< land use type , lu = 1,...,nlu
5455
5456	LOGICAL, INTENT(IN) :: lai_present
5457
5458	REAL(wp), INTENT(IN) :: diffusivity !< diffusion coefficient of the gas involved
5459	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5460	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5461	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
5462	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5463	REAL(wp), INTENT(IN) :: t !< temperature (C)
5464
5465	REAL(wp), OPTIONAL,INTENT(IN) :: p !< pressure (Pa)
5466
5467	REAL(wp), INTENT(OUT) :: gstom !< stomatal conductance (m/s)
5468	!
5469	!-- Local variables
5470	REAL(wp), PARAMETER :: dO3 = 0.13e-4 !< diffusion coefficient of ozon (m2/s)
5471
5472	REAL(wp) :: vpd !< vapour pressure deficit (kPa)
5473
5474	!
5475	!-- Next line is to avoid compiler warning about unused variables
5476	IF ( icmp == 0 ) CONTINUE
5477
5478	SELECT CASE( TRIM( compnam ) )
5479
5480	CASE( 'NO', 'CO' )
5481	!
5482	!-- For no stomatal uptake is neglected:
5483	gstom = 0.0_wp
5484
5485	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
5486	!
5487	!-- If vegetation present:
5488	IF ( lai_present ) THEN
5489
5490	IF ( solar_rad > 0.0_wp ) THEN
5491	CALL rc_get_vpd( t, rh, vpd )
5492	CALL rc_gstom_emb( lu, solar_rad, t, vpd, lai_present, lai, sinphi, gstom, p )
5493	gstom = gstom * diffusivity / dO3 !< Gstom of Emberson is derived for ozone
5494	ELSE
5495	gstom = 0.0_wp
5496	ENDIF
5497	ELSE
5498	!
5499	!-- No vegetation; zero conductance (infinite resistance):
5500	gstom = 0.0_wp
5501	ENDIF
5502
5503	CASE default
5504	message_string = 'Component '// TRIM( compnam ) // ' not supported'
5505	CALL message( 'rc_gstom', 'CM0459', 1, 2, 0, 6, 0 )
5506	END SELECT
5507
5508	END SUBROUTINE rc_gstom
5509
5510
5511	!--------------------------------------------------------------------------------------------------!
5512	! Description:
5513	! ------------
5514	!> Subroutine to compute stomatal conductance according to Emberson
5515	!--------------------------------------------------------------------------------------------------!
5516	SUBROUTINE rc_gstom_emb( lu, solar_rad, T, vpd, lai_present, lai, sinp, Gsto, p )
5517	!
5518	!> History
5519	!> Original code from Lotos-Euros, TNO, M. Schaap
5520	!> 2009-08, M.C. van Zanten, Rivm
5521	!> Updated and extended.
5522	!> 2009-09, Arjo Segers, TNO
5523	!> Limitted temperature influence to range to avoid floating point exceptions.
5524
5525	!> Method
5526
5527	!> Code based on Emberson et al, 2000, Env. Poll., 403-413
5528	!> Notation conform Unified EMEP Model Description Part 1, ch 8
5529	!
5530	!> In the calculation of f_light the modification of L. Zhang 2001, AE to the PARshade and PARsun
5531	!> parametrizations of Norman 1982 are applied
5532	!> f_phen and f_SWP are set to 1
5533	!
5534	!> Land use types DEPAC versus Emberson (Table 5.1, EMEP model description)
5535	!> DEPAC Emberson
5536	!> 1 = grass GR = grassland
5537	!> 2 = arable land TC = temperate crops ( lai according to RC = rootcrops)
5538	!> 3 = permanent crops TC = temperate crops ( lai according to RC = rootcrops)
5539	!> 4 = coniferous forest CF = tempareate/boREAL(wp) coniferous forest
5540	!> 5 = deciduous forest DF = temperate/boREAL(wp) deciduous forest
5541	!> 6 = water W = water
5542	!> 7 = urban U = urban
5543	!> 8 = other GR = grassland
5544	!> 9 = desert DE = desert
5545	!
5546	!-- Emberson specific declarations
5547	!
5548	!-- Input/output variables:
5549	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5550
5551	LOGICAL, INTENT(IN) :: lai_present
5552
5553	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5554	REAL(wp), INTENT(IN) :: sinp !< sin of solar elevation angle
5555	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5556	REAL(wp), INTENT(IN) :: t !< temperature (C)
5557	REAL(wp), INTENT(IN) :: vpd !< vapour pressure deficit (kPa)
5558
5559
5560	REAL(wp), OPTIONAL, INTENT(IN) :: p !< pressure (Pa)
5561
5562	REAL(wp), INTENT(OUT) :: gsto !< stomatal conductance (m/s)
5563	!
5564	!-- Local variables:
5565	REAL(wp), PARAMETER :: p_sealevel = 1.01325e05 !< Pa
5566
5567	REAL(wp) :: bt
5568	REAL(wp) :: f_env
5569	REAL(wp) :: f_light
5570	REAL(wp) :: f_phen
5571	REAL(wp) :: f_temp
5572	REAL(wp) :: f_swp
5573	REAL(wp) :: f_vpd
5574	REAL(wp) :: laishade
5575	REAL(wp) :: laisun
5576	REAL(wp) :: pardiff
5577	REAL(wp) :: pardir
5578	REAL(wp) :: parshade
5579	REAL(wp) :: parsun
5580	REAL(wp) :: pres
5581	REAL(wp) :: sinphi
5582
5583	!
5584	!-- Check whether vegetation is present:
5585	IF ( lai_present ) THEN
5586
5587	! Calculation of correction factors for stomatal conductance
5588	IF ( sinp <= 0.0_wp ) THEN
5589	sinphi = 0.0001_wp
5590	ELSE
5591	sinphi = sinp
5592	END IF
5593	!
5594	!-- Ratio between actual and sea-level pressure is used to correct for height in the computation
5595	!-- of par; should not exceed sea-level pressure therefore ...
5596	IF ( PRESENT( p ) ) THEN
5597	pres = MIN( p, p_sealevel )
5598	ELSE
5599	pres = p_sealevel
5600	ENDIF
5601	!
5602	!-- Direct and diffuse par, Photoactive (=visible) radiation:
5603	CALL par_dir_diff( solar_rad, sinphi, pres, p_sealevel, pardir, pardiff )
5604	!
5605	!-- Par for shaded leaves (canopy averaged):
5606	parshade = pardiff * EXP( -0.5 * lai*0.7 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * &
5607	EXP( -sinphi ) !< Norman,1982
5608	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5609	parshade = pardiff * EXP( -0.5 * lai*0.8 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * &
5610	EXP( -sinphi ) !< Zhang et al., 2001
5611	END IF
5612	!
5613	!-- Par for sunlit leaves (canopy averaged):
5614	!-- alpha -> mean angle between leaves and the sun is fixed at 60 deg -> i.e. cos alpha = 0.5
5615	parsun = pardir * 0.5/sinphi + parshade !< Norman, 1982
5616	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5617	parsun = pardir*0.8 0.5 / sinphi + parshade !< Zhang et al., 2001
5618	END IF
5619	!
5620	!-- Leaf area index for sunlit and shaded leaves:
5621	IF ( sinphi > 0 ) THEN
5622	laisun = 2 * sinphi * ( 1 - EXP( -0.5 * lai / sinphi ) )
5623	laishade = lai - laisun
5624	ELSE
5625	laisun = 0
5626	laishade = lai
5627	END IF
5628
5629	f_light = ( laisun * ( 1 - EXP( -1.0_wp * alpha(lu) * parsun ) ) + &
5630	laishade * ( 1 - EXP( -1.0_wp * alpha(lu) * parshade ) ) ) / lai
5631
5632	f_light = MAX(f_light,f_min(lu))
5633	!
5634	!-- Temperature influence; only non-zero within range [tmin,tmax]:
5635	IF ( ( tmin(lu) < t ) .AND. ( t < tmax(lu) ) ) THEN
5636	bt = ( tmax(lu) - topt(lu) ) / ( topt(lu) - tmin(lu) )
5637	f_temp = ( ( t - tmin(lu) ) / ( topt(lu) - tmin(lu) ) ) * &
5638	( ( tmax(lu) - t ) / ( tmax(lu) - topt(lu) ) )**bt
5639	ELSE
5640	f_temp = 0.0_wp
5641	END IF
5642	f_temp = MAX( f_temp, f_min(lu) )
5643	!
5644	!-- Vapour pressure deficit influence
5645	f_vpd = MIN( 1.0_wp, ( ( 1.0_wp - f_min(lu) ) * ( vpd_min(lu) - vpd ) / &
5646	( vpd_min(lu) - vpd_max(lu) ) + f_min(lu) ) )
5647	f_vpd = MAX( f_vpd, f_min(lu) )
5648
5649	f_swp = 1.0_wp
5650	!
5651	!-- Influence of phenology on stom. conductance
5652	!-- Ignored for now in DEPAC since influence of f_phen on lu classes in use is negligible.
5653	!-- When other EMEP classes (e.g. med. broadleaf) are used f_phen might be too important to
5654	!-- ignore.
5655	f_phen = 1.0_wp
5656	!
5657	!-- Evaluate total stomatal conductance
5658	f_env = f_temp * f_vpd * f_swp
5659	f_env = MAX( f_env,f_min(lu) )
5660	gsto = g_max(lu) * f_light * f_phen * f_env
5661	!
5662	!-- gstom expressed per m2 leafarea;
5663	!-- This is converted with lai to m2 surface.
5664	gsto = lai * gsto ! in m/s
5665
5666	ELSE
5667	gsto = 0.0_wp
5668	ENDIF
5669
5670	END SUBROUTINE rc_gstom_emb
5671
5672
5673	!--------------------------------------------------------------------------------------------------!
5674	!> par_dir_diff
5675	!> Weiss, A., Norman, J.M. (1985) Partitioning solar radiation into direct and diffuse, visible
5676	!> and near-infrared components. Agric. Forest Meteorol. 34, 205-213.
5677	!> From a SUBROUTINE obtained from Leiming Zhang,
5678	!> Meteorological Service of Canada
5679	!> Leiming uses solar irradiance. This should be equal to global radiation and
5680	!> Willem Asman set it to global radiation (here defined as solar radiation, dirict+diffuse)
5681	!>
5682	!> @todo Check/connect/replace with radiation_model_mod variables
5683	!-------------------------------------------------------------------------------------------------!
5684	SUBROUTINE par_dir_diff( solar_rad, sinphi, pres, pres_0, par_dir, par_diff )
5685
5686
5687	REAL(wp), INTENT(IN) :: pres !< actual pressure (to correct for height) (Pa)
5688	REAL(wp), INTENT(IN) :: pres_0 !< pressure at sea level (Pa)
5689	REAL(wp), INTENT(IN) :: sinphi !< sine of the solar elevation
5690	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W m-2)
5691
5692	REAL(wp), INTENT(OUT) :: par_diff !< par diffuse: visible (photoactive) diffuse radiation
5693	!< (W m-2)
5694	REAL(wp), INTENT(OUT) :: par_dir !< par direct : visible (photoactive) direct beam
5695	!< radiation (W m-2)
5696
5697	REAL(wp) :: fv !< par direct beam fraction (dimensionless)
5698	REAL(wp) :: ratio !< ratio measured to potential solar radiation
5699	!< (dimensionless)
5700	REAL(wp) :: rdm !< potential direct beam near-infrared radiation
5701	!< (W m-2); "potential" means clear-sky
5702	REAL(wp) :: rdn !< potential diffuse near-infrared radiation (W m-2)
5703	REAL(wp) :: rdu !< visible (par) direct beam radiation (W m-2)
5704	REAL(wp) :: rdv !< potential visible (par) diffuse radiation (W m-2)
5705	REAL(wp) :: rn !< near-infrared radiation (W m-2)
5706	REAL(wp) :: rv !< visible radiation (W m-2)
5707	REAL(wp) :: sv !< total visible radiation
5708	REAL(wp) :: ww !< water absorption in the near infrared for 10 mm of
5709	!< precipitable water
5710
5711	!
5712	!-- Calculate visible (PAR) direct beam radiation
5713	!-- 600 W m-2 represents average amount of par (400-700 nm wavelength) at the top of the atmosphere;
5714	!-- this is roughly 0.45*solar constant (solar constant=1320 Wm-2)
5715	rdu = 600.0_wp* EXP( -0.185_wp * ( pres / pres_0 ) / sinphi ) * sinphi
5716	!
5717	!-- Calculate potential visible diffuse radiation
5718	rdv = 0.4_wp * ( 600.0_wp - rdu ) * sinphi
5719	!
5720	!-- Calculate the water absorption in the-near infrared
5721	ww = 1320 * 10*( -1.195_wp + 0.4459_wp LOG10( 1.0_wp / sinphi ) - 0.0345_wp * &
5722	( LOG10( 1.0_wp / sinphi ) )**2 )
5723	!
5724	!-- Calculate potential direct beam near-infrared radiation
5725	rdm = ( 720.0_wp * EXP( -0.06_wp * ( pres / pres_0) / sinphi ) - ww ) * sinphi !< 720 = solar
5726	!< constant - 600
5727	!
5728	!-- Calculate potential diffuse near-infrared radiation
5729	rdn = 0.6_wp * ( 720 - rdm - ww ) * sinphi
5730	!
5731	!-- Compute visible and near-infrared radiation
5732	rv = MAX( 0.1_wp, rdu + rdv )
5733	rn = MAX( 0.01_wp, rdm + rdn )
5734	!
5735	!-- Compute ratio between input global radiation (here defined as solar radiation, dirict+diffuse)
5736	!-- and total radiation computed here.
5737	ratio = MIN( 0.89_wp, solar_rad / ( rv + rn ) )
5738	!
5739	!-- Calculate total visible radiation
5740	sv = ratio * rv
5741	!
5742	!-- Calculate fraction of par in the direct beam
5743	fv = MIN( 0.99_wp, ( 0.9_wp - ratio ) / 0.7_wp ) !< help variable
5744	fv = MAX( 0.01_wp, rdu / rv * ( 1.0_wp - fv**0.6667_wp ) ) !< fraction of par in the direct
5745	!< beam
5746	!
5747	!-- Compute direct and diffuse parts of par
5748	par_dir = fv * sv
5749	par_diff = sv - par_dir
5750
5751	END SUBROUTINE par_dir_diff
5752
5753
5754	!--------------------------------------------------------------------------------------------------!
5755	!> rc_get_vpd: get vapour pressure deficit (kPa)
5756	!--------------------------------------------------------------------------------------------------!
5757	SUBROUTINE rc_get_vpd( temp, rh, vpd )
5758
5759	!
5760	!-- Input/output variables:
5761	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5762	REAL(wp), INTENT(IN) :: temp !< temperature (C)
5763
5764	REAL(wp), INTENT(OUT) :: vpd !< vapour pressure deficit (kPa)
5765	!
5766	!-- Local variables:
5767	REAL(wp) :: esat
5768	!
5769	!-- Fit parameters:
5770	REAL(wp), PARAMETER :: a1 = 6.113718e-01
5771	REAL(wp), PARAMETER :: a2 = 4.43839e-02
5772	REAL(wp), PARAMETER :: a3 = 1.39817e-03
5773	REAL(wp), PARAMETER :: a4 = 2.9295e-05
5774	REAL(wp), PARAMETER :: a5 = 2.16e-07
5775	REAL(wp), PARAMETER :: a6 = 3.0e-09
5776	!
5777	!-- esat is saturation vapour pressure (kPa) at temp(C) following Monteith (1973)
5778	esat = a1 + a2 * temp + a3 * temp*2 + a4 temp*3 + a5 temp*4 + a6 temp**5
5779	vpd = esat * ( 1 - rh / 100 )
5780
5781	END SUBROUTINE rc_get_vpd
5782
5783
5784	!--------------------------------------------------------------------------------------------------!
5785	!> rc_gsoil_eff: compute effective soil conductance
5786	!--------------------------------------------------------------------------------------------------!
5787	SUBROUTINE rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5788
5789	!
5790	!-- Input/output variables:
5791	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5792	INTEGER(iwp), INTENT(IN) :: nwet !< index for wetness
5793	!< nwet = 0 -> dry; nwet = 1 -> wet; nwet = 9 -> snow
5794	!< N.B. this routine cannot be called with nwet = 9,
5795	!< nwet = 9 should be handled outside this routine.
5796	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,..., nlu
5797
5798	REAL(wp), INTENT(IN) :: sai !< surface area index
5799	REAL(wp), INTENT(IN) :: t !< temperature (C)
5800	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5801
5802	REAL(wp), INTENT(OUT) :: gsoil_eff !< effective soil conductance (m/s)
5803	!
5804	!-- local variables:
5805	REAL(wp) :: rinc !< in canopy resistance (s/m)
5806	REAL(wp) :: rsoil_eff !< effective soil resistance (s/m)
5807	!
5808	!-- Soil resistance (numbers matched with lu_classes and component numbers)
5809	! grs ara crp cnf dec wat urb oth des ice sav trf wai med sem
5810	REAL(wp), PARAMETER :: rsoil(nlu_dep,ncmp) = RESHAPE( (/ &
5811	1000., 200., 200., 200., 200., 2000., 400., 1000., 2000., 2000., 1000., 200., 2000., 200., 400., & !< O3
5812	1000., 1000., 1000., 1000., 1000., 10., 1000., 1000., 1000., 500., 1000., 1000., 10., 1000., 1000., & !< SO2
5813	1000., 1000., 1000., 1000., 1000., 2000., 1000., 1000., 1000., 2000., 1000., 1000., 2000., 1000., 1000., & !< NO2
5814	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< NO
5815	100., 100., 100., 100., 100., 10., 100., 100., 100., 1000., 100., 100., 10., 100., 100., & !< NH3
5816	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< CO
5817	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< NO3
5818	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< HNO3
5819	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< N2O5
5820	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999. /),& !< H2O2
5821	(/nlu_dep,ncmp/) )
5822	!
5823	!-- For o3 so2 no2 no nh3 co no3 hno3 n2o5 h2o2
5824	REAL(wp), PARAMETER :: rsoil_frozen(ncmp) = (/ 2000., 500., 2000., -999., 1000., -999., -999., -999., -999., -999. /)
5825	REAL(wp), PARAMETER :: rsoil_wet(ncmp) = (/ 2000., 10. , 2000., -999., 10. , -999., -999., -999., -999., -999. /)
5826	!
5827	!-- Compute in canopy (in crop) resistance:
5828	CALL rc_rinc( lu, sai, ust, rinc )
5829	!
5830	!-- Check for missing deposition path:
5831	IF ( missing(rinc) ) THEN
5832	rsoil_eff = -9999.0_wp
5833	ELSE
5834	!
5835	!-- Frozen soil (temperature below 0):
5836	IF ( t < 0.0_wp ) THEN
5837	IF ( missing( rsoil_frozen( icmp ) ) ) THEN
5838	rsoil_eff = -9999.0_wp
5839	ELSE
5840	rsoil_eff = rsoil_frozen( icmp ) + rinc
5841	ENDIF
5842	ELSE
5843	!
5844	!-- Non-frozen soil; dry:
5845	IF ( nwet == 0 ) THEN
5846	IF ( missing( rsoil( lu, icmp ) ) ) THEN
5847	rsoil_eff = -9999.0_wp
5848	ELSE
5849	rsoil_eff = rsoil( lu, icmp ) + rinc
5850	ENDIF
5851	!
5852	!-- Non-frozen soil; wet:
5853	ELSEIF ( nwet == 1 ) THEN
5854	IF ( missing( rsoil_wet( icmp ) ) ) THEN
5855	rsoil_eff = -9999.0_wp
5856	ELSE
5857	rsoil_eff = rsoil_wet( icmp ) + rinc
5858	ENDIF
5859	ELSE
5860	message_string = 'nwet can only be 0 or 1'
5861	CALL message( 'rc_gsoil_eff', 'CM0460', 1, 2, 0, 6, 0 )
5862	ENDIF
5863	ENDIF
5864	ENDIF
5865	!
5866	!-- Compute conductance:
5867	IF ( rsoil_eff > 0.0_wp ) THEN
5868	gsoil_eff = 1.0_wp / rsoil_eff
5869	ELSE
5870	gsoil_eff = 0.0_wp
5871	ENDIF
5872
5873	END SUBROUTINE rc_gsoil_eff
5874
5875
5876	!--------------------------------------------------------------------------------------------------!
5877	!> rc_rinc: compute in canopy (or in crop) resistance van Pul and Jacobs, 1993, BLM
5878	!--------------------------------------------------------------------------------------------------!
5879	SUBROUTINE rc_rinc( lu, sai, ust, rinc )
5880
5881	!
5882	!-- Input/output variables:
5883	INTEGER(iwp), INTENT(IN) :: lu !< land use class, lu = 1, ..., nlu
5884
5885	REAL(wp), INTENT(IN) :: sai !< surface area index
5886	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5887
5888	REAL(wp), INTENT(OUT) :: rinc !< in canopy resistance (s/m)
5889	!
5890	!-- b = empirical constant for computation of rinc (in canopy resistance) (= 14 m-1 or -999 if not
5891	!-- applicable)
5892	!-- h = vegetation height (m) gra ara crop con dec wat urb oth des ice sav trf wai med semi
5893	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: b = (/ -999, 14, 14, 14, 14, -999, -999, -999, -999, -999, -999, 14, -999, &
5894	14, 14 /)
5895	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: h = (/ -999, 1, 1, 20, 20, -999, -999, -999, -999, -999, -999, 20, -999, &
5896	1 , 1 /)
5897	!
5898	!-- Compute Rinc only for arable land, perm. crops, forest; otherwise Rinc = 0:
5899	IF ( b(lu) > 0.0_wp ) THEN
5900	!
5901	!-- Check for u* > 0 (otherwise denominator = 0):
5902	IF ( ust > 0.0_wp ) THEN
5903	rinc = b(lu) * h(lu) * sai/ust
5904	ELSE
5905	rinc = 1000.0_wp
5906	ENDIF
5907	ELSE
5908	IF ( lu == ilu_grass .OR. lu == ilu_other ) THEN
5909	rinc = -999.0_wp !< no deposition path for grass, other, and semi-natural
5910	ELSE
5911	rinc = 0.0_wp !< no in-canopy resistance
5912	ENDIF
5913	ENDIF
5914
5915	END SUBROUTINE rc_rinc
5916
5917
5918	!--------------------------------------------------------------------------------------------------!
5919	!> rc_rctot: compute total canopy (or surface) resistance Rc
5920	!--------------------------------------------------------------------------------------------------!
5921	SUBROUTINE rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5922
5923	!
5924	!-- Input/output variables:
5925	REAL(wp), INTENT(IN) :: gsoil_eff !< effective soil conductance (s/m)
5926	REAL(wp), INTENT(IN) :: gstom !< stomatal conductance (s/m)
5927	REAL(wp), INTENT(IN) :: gw !< external leaf conductance (s/m)
5928
5929	REAL(wp), INTENT(OUT) :: gc_tot !< total canopy conductance (m/s)
5930	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5931	!
5932	!-- Total conductance:
5933	gc_tot = gstom + gsoil_eff + gw
5934	!
5935	!-- Total resistance (note: gw can be negative, but no total emission allowed here):
5936	IF ( gc_tot <= 0.0_wp .OR. gw < 0.0_wp ) THEN
5937	rc_tot = -9999.0_wp
5938	ELSE
5939	rc_tot = 1.0_wp / gc_tot
5940	ENDIF
5941
5942	END SUBROUTINE rc_rctot
5943
5944
5945	!--------------------------------------------------------------------------------------------------!
5946	!> rc_comp_point_rc_eff: calculate the effective resistance Rc
5947	!> based on one or more compensation points
5948	!--------------------------------------------------------------------------------------------------!
5949	!> NH3rc (see depac v3.6 is based on Avero workshop Marc Sutton. p. 173. Sutton 1998 AE 473-480)
5950	!>
5951	!> Documentation by Ferd Sauter, 2008; see also documentation block in header of depac subroutine.
5952	!> FS 2009-01-29: variable names made consistent with DEPAC
5953	!> FS 2009-03-04: use total compensation point
5954	!>
5955	!> C: with total compensation point ! D: approximation of C
5956	!> ! with classical approach
5957	!> zr --------- Catm ! zr --------- Catm
5958	!> \| ! \|
5959	!> Ra ! Ra
5960	!> \| ! \|
5961	!> Rb ! Rb
5962	!> \| ! \|
5963	!> z0 --------- Cc ! z0 --------- Cc
5964	!> \| ! \|
5965	!> Rc ! Rc_eff
5966	!> \| ! \|
5967	!> --------- Ccomp_tot ! --------- C=0
5968	!>
5969	!>
5970	!> The effective Rc is defined such that instead of using
5971	!>
5972	!> F = -vd*[Catm - Ccomp_tot] (1)
5973	!>
5974	!> we can use the 'normal' flux formula
5975	!>
5976	!> F = -vd'*Catm, (2)
5977	!>
5978	!> with vd' = 1/(Ra + Rb + Rc') (3)
5979	!>
5980	!> and Rc' the effective Rc (rc_eff).
5981	!> (Catm - Ccomp_tot)
5982	!> vd'Catm = vd(Catm - Ccomp_tot) <=> vd' = vd* ------------------
5983	!> Catm
5984	!>
5985	!> (Catm - Ccomp_tot)
5986	!> 1/(Ra + Rb + Rc') = (1/Ra + Rb + Rc) * ------------------
5987	!> Catm
5988	!>
5989	!> Catm
5990	!> (Ra + Rb + Rc') = (Ra + Rb + Rc) * ------------------
5991	!> (Catm - Ccomp_tot)
5992	!>
5993	!> Catm
5994	!> Rc' = (Ra + Rb + Rc) * ------------------ - Ra - Rb
5995	!> (Catm - Ccomp_tot)
5996	!>
5997	!> Catm Catm
5998	!> Rc' = (Ra + Rb) [------------------ - 1 ] + Rc * ------------------
5999	!> (Catm - Ccomp_tot) (Catm - Ccomp_tot)
6000	!>
6001	!> Rc' = [(Ra + Rb)Ccomp_tot + RcCatm ] / (Catm - Ccomp_tot)
6002	!>
6003	! -------------------------------------------------------------------------------------------
6004	! SUBROUTINE rc_comp_point_rc_eff( ccomp_tot, conc_ijk_ugm3, ra, rb, rc_tot, rc_eff )
6005	!
6006	!
6007	!!-- Input/output variables:
6008	! REAL(wp), INTENT(IN) :: ccomp_tot !< total compensation point (weighed average of separate compensation points) (ug/m3)
6009	! REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< atmospheric concentration (ug/m3) above Catm
6010	! REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
6011	! REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
6012	! REAL(wp), INTENT(IN) :: rc_tot !< total canopy resistance (s/m)
6013	!
6014	! REAL(wp), INTENT(OUT) :: rc_eff !< effective total canopy resistance (s/m)
6015	!
6016	! !
6017	!!-- Compute effective resistance:
6018	! IF ( ccomp_tot == 0.0_wp ) THEN
6019	! !
6020	!!-- Trace with no compensiation point ( or compensation point equal to zero)
6021	! rc_eff = rc_tot
6022	!
6023	! ELSE IF ( ccomp_tot > 0.0_wp .AND. ( abs( conc_ijk_ugm3 - ccomp_tot ) < 1.e-8 ) ) THEN
6024	! !
6025	!!-- Surface concentration (almost) equal to atmospheric concentration
6026	!!-- no exchange between surface and atmosphere, infinite RC --> vd=0
6027	! rc_eff = 9999999999.0_wp
6028	!
6029	! ELSE IF ( ccomp_tot > 0.0_wp ) THEN
6030	! !
6031	!!-- Compensation point available, calculate effective resistance
6032	! rc_eff = ( ( ra + rb ) * ccomp_tot + rc_tot * conc_ijk_ugm3 ) / ( conc_ijk_ugm3 - ccomp_tot )
6033	!
6034	! ELSE
6035	! rc_eff = -999.0_wp
6036	! message_string = 'This should not be possible, check ccomp_tot'
6037	! CALL message( 'rc_comp_point_rc_eff', 'CM0461', 1, 2, 0, 6, 0 )
6038	! ENDIF
6039	!
6040	! RETURN
6041	!
6042	! END SUBROUTINE rc_comp_point_rc_eff
6043
6044
6045	!--------------------------------------------------------------------------------------------------!
6046	!> missing: check for data that correspond with a missing deposition path this data is represented
6047	!> by -999
6048	!--------------------------------------------------------------------------------------------------!
6049	LOGICAL function missing( x )
6050
6051	REAL(wp), INTENT(IN) :: x
6052
6053	!
6054	!-- Bandwidth for checking (in)equalities of floats
6055	REAL(wp), PARAMETER :: eps = 1.0e-5
6056
6057	missing = ( ABS( x + 999.0_wp ) <= eps )
6058
6059	END function missing
6060
6061
6062	ELEMENTAL FUNCTION sedimentation_velocity( rhopart, partsize, slipcor, visc ) RESULT( vs )
6063
6064	!
6065	!-- in/out
6066	REAL(wp), INTENT(IN) :: rhopart !< particle density (kg/m3)
6067	REAL(wp), INTENT(IN) :: partsize !< particle size (m)
6068	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor (m)
6069	REAL(wp), INTENT(IN) :: visc !< viscosity
6070
6071	REAL(wp) :: vs
6072	!
6073	!-- acceleration of gravity:
6074	REAL(wp), PARAMETER :: grav = 9.80665_wp !< m/s2
6075
6076	!-- sedimentation velocity
6077	vs = rhopart * ( partsize*2 ) grav * slipcor / ( 18.0_wp * visc )
6078
6079	END FUNCTION sedimentation_velocity
6080
6081
6082	!-------------------------------------------------------------------------------------------------!
6083	!> Boundary-layer deposition resistance following Zhang (2001)
6084	!-------------------------------------------------------------------------------------------------!
6085	SUBROUTINE drydepo_aero_zhang_vd( vd, rs, vs1, partsize, slipcor, nwet, tsurf, dens1, viscos1, &
6086	luc, ftop_lu, ustar )
6087
6088	!
6089	!-- in/out
6090	INTEGER(iwp), INTENT(IN) :: luc !< DEPAC LU
6091	INTEGER(iwp), INTENT(IN) :: nwet !< 1=rain, 9=snowcover
6092
6093	REAL(wp), INTENT(IN) :: dens1 !< air density (kg/m3) in lowest layer
6094	REAL(wp), INTENT(IN) :: ftop_lu !< atmospheric resistnace Ra
6095	REAL(wp), INTENT(IN) :: partsize !< particle diameter (m)
6096	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor
6097	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (K)
6098	REAL(wp), INTENT(IN) :: ustar !< friction velocity u*
6099	REAL(wp), INTENT(IN) :: viscos1 !< air viscosity in lowest layer
6100	REAL(wp), INTENT(IN) :: vs1 !< sedimentation velocity in lowest layer
6101
6102	REAL(wp), INTENT(OUT) :: rs !< sedimentaion resistance (s/m)
6103	REAL(wp), INTENT(OUT) :: vd !< deposition velocity (m/s)
6104	!
6105	!-- Constants
6106	REAL(wp), PARAMETER :: grav = 9.80665_wp !< acceleration of gravity (m/s2)
6107	REAL(wp), PARAMETER :: epsilon0 = 3.0_wp
6108	REAL(wp), PARAMETER :: kb = 1.38066E-23_wp
6109	REAL(wp), PARAMETER :: pi = 3.141592654_wp !< pi
6110
6111	REAL(wp), PARAMETER :: alfa_lu(nlu_dep) = &
6112	(/ 1.2_wp, 1.2_wp, 1.2_wp, 1.0_wp, 1.0_wp, 100.0_wp, 1.5_wp, 1.2_wp, 50.0_wp, 100.0_wp, &
6113	1.2_wp, 1.0_wp, 100.0_wp, 1.2_wp, 50.0_wp /)
6114	REAL(wp), PARAMETER :: gamma_lu(nlu_dep) = &
6115	(/ 0.54_wp, 0.54_wp, 0.54_wp, 0.56_wp, 0.56_wp, 0.50_wp, 0.56_wp, 0.54_wp, 0.58_wp, 0.50_wp, &
6116	0.54_wp, 0.56_wp, 0.50_wp, 0.54_wp, 0.54_wp /)
6117	REAL(wp), PARAMETER ::A_lu(nlu_dep) = &
6118	(/ 3.0_wp, 3.0_wp, 2.0_wp, 2.0_wp, 7.0_wp, -99.0_wp, 10.0_wp, 3.0_wp, -99.0_wp, -99.0_wp, &
6119	3.0_wp, 7.0_wp, -99.0_wp, 2.0_wp, -99.0_wp /)
6120	!
6121	!-- grass arabl crops conif decid water urba othr desr ice sav trf wai med sem
6122	!
6123	!-- local
6124	REAL(wp) :: diff_part
6125	REAL(wp) :: ebrown
6126	REAL(wp) :: eimpac
6127	REAL(wp) :: einterc
6128	REAL(wp) :: kinvisc
6129	REAL(wp) :: reffic
6130	REAL(wp) :: schmidt
6131	REAL(wp) :: stokes
6132	!
6133	!-- Kinetic viscosity & diffusivity
6134	kinvisc = viscos1 / dens1 !< only needed at surface
6135
6136	diff_part = kb * tsurf * slipcor / ( 3.0_wp * pi * viscos1 * partsize )
6137	!
6138	!-- Schmidt number
6139	schmidt = kinvisc / diff_part
6140	!
6141	!-- Calculate collection efficiencie E
6142	Ebrown = Schmidt**( -gamma_lu(luc) ) !< Brownian diffusion
6143	!
6144	!-- Determine Stokes number, interception efficiency and sticking efficiency R (1 = no rebound)
6145	IF ( luc == ilu_ice .OR. nwet == 9 .OR. luc == ilu_water_sea .OR. &
6146	luc == ilu_water_inland ) THEN
6147	stokes = vs1 * ustar*2 / ( grav kinvisc )
6148	einterc = 0.0_wp
6149	reffic = 1.0_wp
6150	ELSE IF ( luc == ilu_other .OR. luc == ilu_desert ) THEN !<tundra of desert
6151	stokes = vs1 * ustar*2 / ( grav kinvisc )
6152	einterc = 0.0_wp
6153	reffic = EXP( - stokes**0.5_wp )
6154	ELSE
6155	stokes = vs1 * ustar / ( grav * a_lu(luc) * 1.0E-3_wp )
6156	einterc = 0.5_wp * ( partsize / ( a_lu(luc) * 1.0E-3_wp ) )**2
6157	reffic = EXP( - stokes**0.5_wp )
6158	END IF
6159	!
6160	!-- When surface is wet all particles do not rebound:
6161	IF ( nwet == 1 ) reffic = 1.0_wp
6162	!
6163	!-- Determine impaction efficiency:
6164	eimpac = ( stokes / ( alfa_lu(luc) + stokes ) )**2
6165	!
6166	!-- Sedimentation resistance:
6167	rs = 1.0_wp / ( epsilon0 * MAX( 1.0E-5_wp, ustar ) * ( ebrown + eimpac + einterc ) * reffic )
6168
6169	!-- Deposition velocity according to Seinfeld and Pandis (2006; eq 19.7):
6170	!--
6171	!-- 1
6172	!-- vd = ------------------ + vs
6173	!-- Ra + Rs + RaRsvs
6174	!--
6175	!-- where: Rs = Rb (in Seinfeld and Pandis, 2006)
6176
6177	vd = 1.0_wp / ( ftop_lu + rs + ftop_lu * rs * vs1) + vs1
6178
6179
6180	END SUBROUTINE drydepo_aero_zhang_vd
6181
6182
6183	!-------------------------------------------------------------------------------------------------!
6184	!> Compute quasi-laminar boundary layer resistance as a function of landuse and tracer
6185	!> Original EMEP formulation by (Simpson et al, 2003) is used.
6186	!-------------------------------------------------------------------------------------------------!
6187	SUBROUTINE get_rb_cell( is_water, z0h, ustar, diffusivity, rb )
6188
6189	!
6190	!-- in/out
6191	LOGICAL , INTENT(IN) :: is_water
6192
6193	REAL(wp), INTENT(IN) :: diffusivity !< coefficient of diffusivity
6194	REAL(wp), INTENT(IN) :: ustar !< friction velocity
6195	REAL(wp), INTENT(IN) :: z0h !< roughness length for heat
6196
6197	REAL(wp), INTENT(OUT) :: rb !< boundary layer resistance
6198	!
6199	!-- const
6200	REAL(wp), PARAMETER :: kappa_stab = 0.35 !< von Karman constant
6201	REAL(wp), PARAMETER :: thk = 0.19e-4 !< thermal diffusivity of dry air 20 C
6202	!
6203	!-- Next line is to avoid compiler warning about unused variable
6204	IF ( is_water .OR. ( z0h + kappa_stab ) > 0.0_wp ) CONTINUE
6205	!
6206	!-- Use Simpson et al. (2003)
6207	!-- @TODO: Check rb over water calculation, until then leave commented lines
6208	!-- IF ( is_water ) THEN
6209	!-- org: rb = 1.0_wp / ( kappa_stab * MAX( 0.01_wp, ustar ) ) * LOG( z0h / diffusivity * kappa_stab * MAX( 0.01_wp, ustar ) )
6210	!-- rb = 1.0_wp / ( kappa_stab * MAX( 0.1_wp, ustar ) ) * LOG( z0h / diffusivity * kappa_stab * MAX( 0.1_wp, ustar ) )
6211	!-- ELSE
6212	rb = 5.0_wp / MAX( 0.01_wp, ustar ) * ( thk / diffusivity )**0.67_wp
6213	!-- END IF
6214
6215	END SUBROUTINE get_rb_cell
6216
6217
6218	!--------------------------------------------------------------------------------------------------!
6219	!> Compute water vapor partial pressure (e_w) given specific humidity Q [(kg water)/(kg air)].
6220	!>
6221	!> Use that gas law for volume V with temperature T holds for the total mixture as well as the
6222	!> water part:
6223	!>
6224	!> R T / V = p_air / n_air = p_water / n_water
6225	!>
6226	!> thus:
6227	!>
6228	!> p_water = p_air n_water / n_air
6229	!>
6230	!> Use:
6231	!> n_air = m_air / xm_air
6232	!> [kg air] / [(kg air)/(mole air)]
6233	!> and:
6234	!> n_water = m_air * Q / xm_water
6235	!> [kg water] / [(kg water)/(mole water)]
6236	!> thus:
6237	!> p_water = p_air Q / (xm_water/xm_air)
6238	!--------------------------------------------------------------------------------------------------!
6239
6240	ELEMENTAL FUNCTION watervaporpartialpressure( q, p ) RESULT( p_w )
6241
6242	!
6243	!-- in/out
6244	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
6245	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
6246
6247	REAL(wp) :: p_w !< water vapor partial pressure [Pa]
6248	!
6249	!-- Const
6250	REAL(wp), PARAMETER :: eps = xm_h2o / xm_air !< mole mass ratio ~ 0.622
6251	!
6252	!-- Partial pressure of water vapor:
6253	p_w = p * q / eps
6254
6255	END FUNCTION watervaporpartialpressure
6256
6257
6258	!--------------------------------------------------------------------------------------------------!
6259	!> Saturation vapor pressure.
6260	!> From (Stull 1988, eq. 7.5.2d):
6261	!>
6262	!> e_sat = p0 exp( 17.67 * (T-273.16) / (T-29.66) ) [Pa]
6263	!>
6264	!> where:
6265	!> p0 = 611.2 [Pa] : reference pressure
6266	!>
6267	!> Arguments:
6268	!> T [K] : air temperature
6269	!> Result:
6270	!> e_sat_w [Pa] : saturation vapor pressure
6271	!>
6272	!> References:
6273	!> Roland B. Stull, 1988
6274	!> An introduction to boundary layer meteorology.
6275	!--------------------------------------------------------------------------------------------------!
6276	ELEMENTAL FUNCTION saturationvaporpressure( t ) RESULT( e_sat_w )
6277
6278	!
6279	!-- in/out
6280	REAL(wp), INTENT(IN) :: t !< temperature [K]
6281
6282	REAL(wp) :: e_sat_w !< saturation vapor pressure [Pa]
6283	!
6284	!-- Const
6285	REAL(wp), PARAMETER :: p0 = 611.2 !< base pressure [Pa]
6286	!
6287	!-- Saturation vapor pressure:
6288	e_sat_w = p0 * EXP( 17.67_wp * ( t - 273.16_wp ) / ( t - 29.66_wp ) ) !< [Pa]
6289
6290	END FUNCTION saturationvaporpressure
6291
6292
6293	!--------------------------------------------------------------------------------------------------!
6294	!> Relative humidity RH [%] is by definition:
6295	!>
6296	!> e_w water vapor partial pressure
6297	!> Rh = -------- * 100
6298	!> e_sat_w saturation vapor pressure
6299	!--------------------------------------------------------------------------------------------------!
6300
6301	ELEMENTAL FUNCTION relativehumidity_from_specifichumidity( q, t, p ) RESULT( rh )
6302
6303	!
6304	!-- in/out
6305	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
6306	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
6307	REAL(wp), INTENT(IN) :: t !< temperature [K]
6308
6309	REAL(wp) :: rh !< relative humidity [%]
6310	!
6311	!-- Relative humidity:
6312	rh = watervaporpartialpressure( q, p ) / saturationvaporpressure( t ) * 100.0_wp
6313
6314	END FUNCTION relativehumidity_from_specifichumidity
6315
6316
6317	END MODULE chemistry_model_mod

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