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source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 4346

Last change on this file since 4346 was 4346, checked in by motisi, 5 years ago
Introduction of wall_flags_total_0, which currently sets bits based on static topography information used in wall_flags_static_0
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1	!> @file chemistry_model_mod.f90
2	!------------------------------------------------------------------------------!
3	! This file is part of the PALM model system.
4	!
5	! PALM is free software: you can redistribute it and/or modify it under the
6	! terms of the GNU General Public License as published by the Free Software
7	! Foundation, either version 3 of the License, or (at your option) any later
8	! version.
9	!
10	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY
11	! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
12	! A PARTICULAR PURPOSE. See the GNU General Public License for more details.
13	!
14	! You should have received a copy of the GNU General Public License along with
15	! PALM. If not, see <http://www.gnu.org/licenses/>.
16	!
17	! Copyright 2017-2019 Leibniz Universitaet Hannover
18	! Copyright 2017-2019 Karlsruhe Institute of Technology
19	! Copyright 2017-2019 Freie Universitaet Berlin
20	!------------------------------------------------------------------------------!
21	!
22	! Current revisions:
23	! -----------------
24	!
25	!
26	! Former revisions:
27	! -----------------
28	! $Id: chemistry_model_mod.f90 4346 2019-12-18 11:55:56Z motisi $
29	! Introduction of wall_flags_total_0, which currently sets bits based on static
30	! topography information used in wall_flags_static_0
31	!
32	! 4329 2019-12-10 15:46:36Z motisi
33	! Renamed wall_flags_0 to wall_flags_static_0
34	!
35	! 4306 2019-11-25 12:04:48Z banzhafs
36	! Corretion for r4304 commit
37	!
38	! 4304 2019-11-25 10:43:03Z banzhafs
39	! Precision clean-up in drydepo_aero_zhang_vd subroutine
40	!
41	! 4292 2019-11-11 13:04:50Z banzhafs
42	! Bugfix for r4290
43	!
44	! 4290 2019-11-11 12:06:14Z banzhafs
45	! Bugfix in sedimentation resistance calculation in drydepo_aero_zhang_vd subroutine
46	!
47	! 4273 2019-10-24 13:40:54Z monakurppa
48	! Add logical switches nesting_chem and nesting_offline_chem (both .TRUE.
49	! by default)
50	!
51	! 4272 2019-10-23 15:18:57Z schwenkel
52	! Further modularization of boundary conditions: moved boundary conditions to
53	! respective modules
54	!
55	! 4268 2019-10-17 11:29:38Z schwenkel
56	! Moving module specific boundary conditions from time_integration to module
57	!
58	! 4230 2019-09-11 13:58:14Z suehring
59	! Bugfix, initialize mean profiles also in restart runs. Also initialize
60	! array used for Runge-Kutta tendecies in restart runs.
61	!
62	! 4227 2019-09-10 18:04:34Z gronemeier
63	! implement new palm_date_time_mod
64	!
65	! 4182 2019-08-22 15:20:23Z scharf
66	! Corrected "Former revisions" section
67	!
68	! 4167 2019-08-16 11:01:48Z suehring
69	! Changed behaviour of masked output over surface to follow terrain and ignore
70	! buildings (J.Resler, T.Gronemeier)
71	!
72	!
73	! 4166 2019-08-16 07:54:21Z resler
74	! Bugfix in decycling
75	!
76	! 4115 2019-07-24 12:50:49Z suehring
77	! Fix faulty IF statement in decycling initialization
78	!
79	! 4110 2019-07-22 17:05:21Z suehring
80	! - Decycling boundary conditions are only set at the ghost points not on the
81	! prognostic grid points
82	! - Allocation and initialization of special advection flags cs_advc_flags_s
83	! used for chemistry. These are exclusively used for chemical species in
84	! order to distinguish from the usually-used flags which might be different
85	! when decycling is applied in combination with cyclic boundary conditions.
86	! Moreover, cs_advc_flags_s considers extended zones around buildings where
87	! first-order upwind scheme is applied for the horizontal advection terms,
88	! in order to overcome high concentration peaks due to stationary numerical
89	! oscillations caused by horizontal advection discretization.
90	!
91	! 4109 2019-07-22 17:00:34Z suehring
92	! Slightly revise setting of boundary conditions at horizontal walls, use
93	! data-structure offset index instead of pre-calculate it for each facing
94	!
95	! 4080 2019-07-09 18:17:37Z suehring
96	! Restore accidantly removed limitation to positive values
97	!
98	! 4079 2019-07-09 18:04:41Z suehring
99	! Application of monotonic flux limiter for the vertical scalar advection
100	! up to the topography top (only for the cache-optimized version at the
101	! moment).
102	!
103	! 4069 2019-07-01 14:05:51Z Giersch
104	! Masked output running index mid has been introduced as a local variable to
105	! avoid runtime error (Loop variable has been modified) in time_integration
106	!
107	! 4029 2019-06-14 14:04:35Z raasch
108	! nest_chemistry option removed
109	!
110	! 4004 2019-05-24 11:32:38Z suehring
111	! in subroutine chem_parin check emiss_lod / mod_emis only
112	! when emissions_anthropogenic is activated in namelist (E.C. Chan)
113	!
114	! 3968 2019-05-13 11:04:01Z suehring
115	! - added "emiss_lod" which serves the same function as "mode_emis"
116	! both will be synchronized with emiss_lod having pirority over
117	! mode_emis (see informational messages)
118	! - modified existing error message and introduced new informational messages
119	! - CM0436 - now also applies to invalid LOD settings
120	! - CM0463 - emiss_lod take precedence in case of conflict with mod_emis
121	! - CM0464 - emiss_lod valued assigned based on mode_emis if undefined
122	!
123	! 3930 2019-04-24 14:57:18Z forkel
124	! Changed chem_non_transport_physics to chem_non_advective_processes
125	!
126	!
127	! 3929 2019-04-24 12:52:08Z banzhafs
128	! Correct/complete module_interface introduction for chemistry model
129	! Add subroutine chem_exchange_horiz_bounds
130	! Bug fix deposition
131	!
132	! 3784 2019-03-05 14:16:20Z banzhafs
133	! 2D output of emission fluxes
134	!
135	! 3784 2019-03-05 14:16:20Z banzhafs
136	! Bugfix, uncomment erroneous commented variable used for dry deposition.
137	! Bugfix in 3D emission output.
138	!
139	! 3784 2019-03-05 14:16:20Z banzhafs
140	! Changes related to global restructuring of location messages and introduction
141	! of additional debug messages
142	!
143	! 3784 2019-03-05 14:16:20Z banzhafs
144	! some formatting of the deposition code
145	!
146	! 3784 2019-03-05 14:16:20Z banzhafs
147	! some formatting
148	!
149	! 3784 2019-03-05 14:16:20Z banzhafs
150	! added cs_mech to USE chem_gasphase_mod
151	!
152	! 3784 2019-03-05 14:16:20Z banzhafs
153	! renamed get_mechanismname to get_mechanism_name
154	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
155	!
156	! 3784 2019-03-05 14:16:20Z banzhafs
157	! Unused variables removed/taken care of
158	!
159	!
160	! 3784 2019-03-05 14:16:20Z forkel
161	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
162	!
163	!
164	! 3783 2019-03-05 13:23:50Z forkel
165	! Removed forgotte write statements an some unused variables (did not touch the
166	! parts related to deposition)
167	!
168	!
169	! 3780 2019-03-05 11:19:45Z forkel
170	! Removed READ from unit 10, added CALL get_mechanismname
171	!
172	!
173	! 3767 2019-02-27 08:18:02Z raasch
174	! unused variable for file index removed from rrd-subroutines parameter list
175	!
176	! 3738 2019-02-12 17:00:45Z suehring
177	! Clean-up debug prints
178	!
179	! 3737 2019-02-12 16:57:06Z suehring
180	! Enable mesoscale offline nesting for chemistry variables as well as
181	! initialization of chemistry via dynamic input file.
182	!
183	! 3719 2019-02-06 13:10:18Z kanani
184	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call
185	! to prognostic_equations for better overview
186	!
187	! 3700 2019-01-26 17:03:42Z knoop
188	! Some interface calls moved to module_interface + cleanup
189	!
190	! 3664 2019-01-09 14:00:37Z forkel
191	! Replaced misplaced location message by @todo
192	!
193	!
194	! 3654 2019-01-07 16:31:57Z suehring
195	! Disable misplaced location message
196	!
197	! 3652 2019-01-07 15:29:59Z forkel
198	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
199	!
200	! 2718 2018-01-02 08:49:38Z maronga
201	! Initial revision
202	!
203	!
204	!
205	!
206	! Authors:
207	! --------
208	! @author Renate Forkel
209	! @author Farah Kanani-Suehring
210	! @author Klaus Ketelsen
211	! @author Basit Khan
212	! @author Sabine Banzhaf
213	!
214	!
215	!------------------------------------------------------------------------------!
216	! Description:
217	! ------------
218	!> Chemistry model for PALM-4U
219	!> @todo Extend chem_species type by nspec and nvar as addititional elements (RF)
220	!> @todo Check possibility to reduce dimension of chem_species%conc from nspec to nvar (RF)
221	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
222	!> allowed to use the chemistry model in a precursor run and additionally
223	!> not using it in a main run
224	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
225	!> @todo Separate boundary conditions for each chem spcs to be implemented
226	!> @todo Currently only total concentration are calculated. Resolved, parameterized
227	!> and chemistry fluxes although partially and some completely coded but
228	!> are not operational/activated in this version. bK.
229	!> @todo slight differences in passive scalar and chem spcs when chem reactions
230	!> turned off. Need to be fixed. bK
231	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
232	!> @todo chemistry error messages
233	!
234	!------------------------------------------------------------------------------!
235
236	MODULE chemistry_model_mod
237
238	USE advec_s_pw_mod, &
239	ONLY: advec_s_pw
240
241	USE advec_s_up_mod, &
242	ONLY: advec_s_up
243
244	USE advec_ws, &
245	ONLY: advec_s_ws, ws_init_flags_scalar
246
247	USE diffusion_s_mod, &
248	ONLY: diffusion_s
249
250	USE kinds, &
251	ONLY: iwp, wp
252
253	USE indices, &
254	ONLY: advc_flags_s, &
255	nbgp, nx, nxl, nxlg, nxr, nxrg, ny, nyn, nyng, nys, nysg, nz, nzb, nzt, &
256	wall_flags_total_0
257
258	USE pegrid, &
259	ONLY: myid, threads_per_task
260
261	USE bulk_cloud_model_mod, &
262	ONLY: bulk_cloud_model
263
264	USE control_parameters, &
265	ONLY: bc_lr_cyc, bc_ns_cyc, &
266	bc_dirichlet_l, &
267	bc_dirichlet_n, &
268	bc_dirichlet_r, &
269	bc_dirichlet_s, &
270	bc_radiation_l, &
271	bc_radiation_n, &
272	bc_radiation_r, &
273	bc_radiation_s, &
274	debug_output, &
275	dt_3d, humidity, initializing_actions, message_string, &
276	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
277	max_pr_user, &
278	monotonic_limiter_z, &
279	scalar_advec, &
280	timestep_scheme, use_prescribed_profile_data, ws_scheme_sca, air_chemistry
281
282	USE arrays_3d, &
283	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
284
285	USE chem_gasphase_mod, &
286	ONLY: atol, chem_gasphase_integrate, cs_mech, get_mechanism_name, nkppctrl, &
287	nmaxfixsteps, nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
288
289	USE chem_modules
290
291	USE chem_photolysis_mod, &
292	ONLY: photolysis_control
293
294	USE cpulog, &
295	ONLY: cpu_log, log_point_s
296
297	USE statistics
298
299	USE surface_mod, &
300	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
301
302	IMPLICIT NONE
303
304	PRIVATE
305	SAVE
306
307	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1 !< pointer for swapping of timelevels for conc
308	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2 !< pointer for swapping of timelevels for conc
309	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3 !< pointer for swapping of timelevels for conc
310	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av !< averaged concentrations of chemical species
311	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1 !< pointer for phtolysis frequncies
312	!< (only 1 timelevel required)
313	INTEGER, DIMENSION(nkppctrl) :: icntrl !< 20 integer parameters for fine tuning KPP code
314	!< (e.g. solver type)
315	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< 20 real parameters for fine tuning of KPP code
316	!< (e.g starting internal timestep of solver)
317	!
318	!-- Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
319	!-- approproate for chemicals compounds since they may accumulate too much.
320	!-- If no proper boundary conditions from a DYNAMIC input file are available,
321	!-- de-cycling applies the initial profiles at the inflow boundaries for
322	!-- Dirichlet boundary conditions
323	LOGICAL :: decycle_chem_lr = .FALSE. !< switch for setting decycling in left-right direction
324	LOGICAL :: decycle_chem_ns = .FALSE. !< switch for setting decycling in south-norht direction
325	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
326	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
327	!< Decycling method at horizontal boundaries,
328	!< 1=left, 2=right, 3=south, 4=north
329	!< dirichlet = initial size distribution and
330	!< chemical composition set for the ghost and
331	!< first three layers
332	!< neumann = zero gradient
333
334	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
335
336	!
337	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
338	!
339	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
340	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
341	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
342	!
343	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
344	INTEGER(iwp) :: ilu_grass = 1
345	INTEGER(iwp) :: ilu_arable = 2
346	INTEGER(iwp) :: ilu_permanent_crops = 3
347	INTEGER(iwp) :: ilu_coniferous_forest = 4
348	INTEGER(iwp) :: ilu_deciduous_forest = 5
349	INTEGER(iwp) :: ilu_water_sea = 6
350	INTEGER(iwp) :: ilu_urban = 7
351	INTEGER(iwp) :: ilu_other = 8
352	INTEGER(iwp) :: ilu_desert = 9
353	INTEGER(iwp) :: ilu_ice = 10
354	INTEGER(iwp) :: ilu_savanna = 11
355	INTEGER(iwp) :: ilu_tropical_forest = 12
356	INTEGER(iwp) :: ilu_water_inland = 13
357	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
358	INTEGER(iwp) :: ilu_semi_natural_veg = 15
359
360	!
361	!-- NH3/SO2 ratio regimes:
362	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
363	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
364	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
365	!
366	!-- Default:
367	INTEGER, PARAMETER :: iratns_default = iratns_low
368	!
369	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
370	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
371	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
372	!
373	!-- Set temperatures per land use for f_temp
374	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
375	12.0, 0.0, -999., 12.0, 8.0/)
376	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
377	26.0, 20.0, -999., 26.0, 24.0 /)
378	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
379	40.0, 35.0, -999., 40.0, 39.0 /)
380	!
381	!-- Set f_min:
382	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: f_min = (/ 0.01, 0.01, 0.01, 0.1, 0.1, -999., -999., 0.01, -999., -999., 0.01, &
383	0.1, -999., 0.01, 0.04/)
384
385	!
386	!-- Set maximal conductance (m/s)
387	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
388	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
389	270., 150., -999., 300., 422./)/41000.
390	!
391	!-- Set max, min for vapour pressure deficit vpd
392	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_max = (/1.3, 0.9, 0.9, 0.5, 1.0, -999., -999., 1.3, -999., -999., 1.3, &
393	1.0, -999., 0.9, 2.8/)
394	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: vpd_min = (/3.0, 2.8, 2.8, 3.0, 3.25, -999., -999., 3.0, -999., -999., 3.0, &
395	3.25, -999., 2.8, 4.5/)
396
397	PUBLIC nreact
398	PUBLIC nspec !< number of gas phase chemical species including constant compound (e.g. N2)
399	PUBLIC nvar !< number of variable gas phase chemical species (nvar <= nspec)
400	PUBLIC spc_names !< names of gas phase chemical species (come from KPP) (come from KPP)
401	PUBLIC spec_conc_2
402	!
403	!-- Interface section
404	INTERFACE chem_3d_data_averaging
405	MODULE PROCEDURE chem_3d_data_averaging
406	END INTERFACE chem_3d_data_averaging
407
408	INTERFACE chem_boundary_conds
409	MODULE PROCEDURE chem_boundary_conds
410	MODULE PROCEDURE chem_boundary_conds_decycle
411	END INTERFACE chem_boundary_conds
412
413	INTERFACE chem_boundary_conditions
414	MODULE PROCEDURE chem_boundary_conditions
415	END INTERFACE chem_boundary_conditions
416
417	INTERFACE chem_check_data_output
418	MODULE PROCEDURE chem_check_data_output
419	END INTERFACE chem_check_data_output
420
421	INTERFACE chem_data_output_2d
422	MODULE PROCEDURE chem_data_output_2d
423	END INTERFACE chem_data_output_2d
424
425	INTERFACE chem_data_output_3d
426	MODULE PROCEDURE chem_data_output_3d
427	END INTERFACE chem_data_output_3d
428
429	INTERFACE chem_data_output_mask
430	MODULE PROCEDURE chem_data_output_mask
431	END INTERFACE chem_data_output_mask
432
433	INTERFACE chem_check_data_output_pr
434	MODULE PROCEDURE chem_check_data_output_pr
435	END INTERFACE chem_check_data_output_pr
436
437	INTERFACE chem_check_parameters
438	MODULE PROCEDURE chem_check_parameters
439	END INTERFACE chem_check_parameters
440
441	INTERFACE chem_define_netcdf_grid
442	MODULE PROCEDURE chem_define_netcdf_grid
443	END INTERFACE chem_define_netcdf_grid
444
445	INTERFACE chem_header
446	MODULE PROCEDURE chem_header
447	END INTERFACE chem_header
448
449	INTERFACE chem_init_arrays
450	MODULE PROCEDURE chem_init_arrays
451	END INTERFACE chem_init_arrays
452
453	INTERFACE chem_init
454	MODULE PROCEDURE chem_init
455	END INTERFACE chem_init
456
457	INTERFACE chem_init_profiles
458	MODULE PROCEDURE chem_init_profiles
459	END INTERFACE chem_init_profiles
460
461	INTERFACE chem_integrate
462	MODULE PROCEDURE chem_integrate_ij
463	END INTERFACE chem_integrate
464
465	INTERFACE chem_parin
466	MODULE PROCEDURE chem_parin
467	END INTERFACE chem_parin
468
469	INTERFACE chem_actions
470	MODULE PROCEDURE chem_actions
471	MODULE PROCEDURE chem_actions_ij
472	END INTERFACE chem_actions
473
474	INTERFACE chem_non_advective_processes
475	MODULE PROCEDURE chem_non_advective_processes
476	MODULE PROCEDURE chem_non_advective_processes_ij
477	END INTERFACE chem_non_advective_processes
478
479	INTERFACE chem_exchange_horiz_bounds
480	MODULE PROCEDURE chem_exchange_horiz_bounds
481	END INTERFACE chem_exchange_horiz_bounds
482
483	INTERFACE chem_prognostic_equations
484	MODULE PROCEDURE chem_prognostic_equations
485	MODULE PROCEDURE chem_prognostic_equations_ij
486	END INTERFACE chem_prognostic_equations
487
488	INTERFACE chem_rrd_local
489	MODULE PROCEDURE chem_rrd_local
490	END INTERFACE chem_rrd_local
491
492	INTERFACE chem_statistics
493	MODULE PROCEDURE chem_statistics
494	END INTERFACE chem_statistics
495
496	INTERFACE chem_swap_timelevel
497	MODULE PROCEDURE chem_swap_timelevel
498	END INTERFACE chem_swap_timelevel
499
500	INTERFACE chem_wrd_local
501	MODULE PROCEDURE chem_wrd_local
502	END INTERFACE chem_wrd_local
503
504	INTERFACE chem_depo
505	MODULE PROCEDURE chem_depo
506	END INTERFACE chem_depo
507
508	INTERFACE drydepos_gas_depac
509	MODULE PROCEDURE drydepos_gas_depac
510	END INTERFACE drydepos_gas_depac
511
512	INTERFACE rc_special
513	MODULE PROCEDURE rc_special
514	END INTERFACE rc_special
515
516	INTERFACE rc_gw
517	MODULE PROCEDURE rc_gw
518	END INTERFACE rc_gw
519
520	INTERFACE rw_so2
521	MODULE PROCEDURE rw_so2
522	END INTERFACE rw_so2
523
524	INTERFACE rw_nh3_sutton
525	MODULE PROCEDURE rw_nh3_sutton
526	END INTERFACE rw_nh3_sutton
527
528	INTERFACE rw_constant
529	MODULE PROCEDURE rw_constant
530	END INTERFACE rw_constant
531
532	INTERFACE rc_gstom
533	MODULE PROCEDURE rc_gstom
534	END INTERFACE rc_gstom
535
536	INTERFACE rc_gstom_emb
537	MODULE PROCEDURE rc_gstom_emb
538	END INTERFACE rc_gstom_emb
539
540	INTERFACE par_dir_diff
541	MODULE PROCEDURE par_dir_diff
542	END INTERFACE par_dir_diff
543
544	INTERFACE rc_get_vpd
545	MODULE PROCEDURE rc_get_vpd
546	END INTERFACE rc_get_vpd
547
548	INTERFACE rc_gsoil_eff
549	MODULE PROCEDURE rc_gsoil_eff
550	END INTERFACE rc_gsoil_eff
551
552	INTERFACE rc_rinc
553	MODULE PROCEDURE rc_rinc
554	END INTERFACE rc_rinc
555
556	INTERFACE rc_rctot
557	MODULE PROCEDURE rc_rctot
558	END INTERFACE rc_rctot
559
560	! INTERFACE rc_comp_point_rc_eff
561	! MODULE PROCEDURE rc_comp_point_rc_eff
562	! END INTERFACE rc_comp_point_rc_eff
563
564	INTERFACE drydepo_aero_zhang_vd
565	MODULE PROCEDURE drydepo_aero_zhang_vd
566	END INTERFACE drydepo_aero_zhang_vd
567
568	INTERFACE get_rb_cell
569	MODULE PROCEDURE get_rb_cell
570	END INTERFACE get_rb_cell
571
572
573
574	PUBLIC chem_3d_data_averaging, chem_boundary_conds, chem_boundary_conditions, &
575	chem_boundary_conds_decycle, chem_check_data_output, &
576	chem_check_data_output_pr, chem_check_parameters, &
577	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
578	chem_define_netcdf_grid, chem_header, chem_init, chem_init_arrays, &
579	chem_init_profiles, chem_integrate, chem_parin, &
580	chem_actions, chem_prognostic_equations, chem_rrd_local, &
581	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo, &
582	chem_non_advective_processes, chem_exchange_horiz_bounds
583
584	CONTAINS
585
586
587	!------------------------------------------------------------------------------!
588	! Description:
589	! ------------
590	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
591	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
592	!> the allocation is required (in any mode). Attention: If you just specify an
593	!> averaged output quantity in the _p3dr file during restarts the first output
594	!> includes the time between the beginning of the restart run and the first
595	!> output time (not necessarily the whole averaging_interval you have
596	!> specified in your _p3d/_p3dr file )
597	!------------------------------------------------------------------------------!
598	SUBROUTINE chem_3d_data_averaging( mode, variable )
599
600
601	USE control_parameters
602
603	CHARACTER (LEN=*) :: mode !<
604	CHARACTER (LEN=*) :: variable !<
605
606	LOGICAL :: match_def !< flag indicating default-type surface
607	LOGICAL :: match_lsm !< flag indicating natural-type surface
608	LOGICAL :: match_usm !< flag indicating urban-type surface
609
610	INTEGER(iwp) :: i !< grid index x direction
611	INTEGER(iwp) :: j !< grid index y direction
612	INTEGER(iwp) :: k !< grid index z direction
613	INTEGER(iwp) :: m !< running index surface type
614	INTEGER(iwp) :: lsp !< running index for chem spcs
615
616	IF ( (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_') ) THEN
617
618	IF ( mode == 'allocate' ) THEN
619
620	DO lsp = 1, nspec
621	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
622	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
623	chem_species(lsp)%conc_av = 0.0_wp
624	ENDIF
625	ENDDO
626
627	ELSEIF ( mode == 'sum' ) THEN
628
629	DO lsp = 1, nspec
630	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
631	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
632	DO i = nxlg, nxrg
633	DO j = nysg, nyng
634	DO k = nzb, nzt+1
635	chem_species(lsp)%conc_av(k,j,i) = &
636	chem_species(lsp)%conc_av(k,j,i) + &
637	chem_species(lsp)%conc(k,j,i)
638	ENDDO
639	ENDDO
640	ENDDO
641	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
642	DO i = nxl, nxr
643	DO j = nys, nyn
644	match_def = surf_def_h(0)%start_index(j,i) <= &
645	surf_def_h(0)%end_index(j,i)
646	match_lsm = surf_lsm_h%start_index(j,i) <= &
647	surf_lsm_h%end_index(j,i)
648	match_usm = surf_usm_h%start_index(j,i) <= &
649	surf_usm_h%end_index(j,i)
650
651	IF ( match_def ) THEN
652	m = surf_def_h(0)%end_index(j,i)
653	chem_species(lsp)%cssws_av(j,i) = &
654	chem_species(lsp)%cssws_av(j,i) + &
655	surf_def_h(0)%cssws(lsp,m)
656	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
657	m = surf_lsm_h%end_index(j,i)
658	chem_species(lsp)%cssws_av(j,i) = &
659	chem_species(lsp)%cssws_av(j,i) + &
660	surf_lsm_h%cssws(lsp,m)
661	ELSEIF ( match_usm ) THEN
662	m = surf_usm_h%end_index(j,i)
663	chem_species(lsp)%cssws_av(j,i) = &
664	chem_species(lsp)%cssws_av(j,i) + &
665	surf_usm_h%cssws(lsp,m)
666	ENDIF
667	ENDDO
668	ENDDO
669	ENDIF
670	ENDDO
671
672	ELSEIF ( mode == 'average' ) THEN
673
674	DO lsp = 1, nspec
675	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
676	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
677	DO i = nxlg, nxrg
678	DO j = nysg, nyng
679	DO k = nzb, nzt+1
680	chem_species(lsp)%conc_av(k,j,i) = &
681	chem_species(lsp)%conc_av(k,j,i) / &
682	REAL( average_count_3d, KIND=wp )
683	ENDDO
684	ENDDO
685	ENDDO
686
687	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
688	DO i = nxlg, nxrg
689	DO j = nysg, nyng
690	chem_species(lsp)%cssws_av(j,i) = &
691	chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
692	ENDDO
693	ENDDO
694	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
695	ENDIF
696	ENDDO
697	ENDIF
698
699	ENDIF
700
701	END SUBROUTINE chem_3d_data_averaging
702
703
704	!------------------------------------------------------------------------------!
705	! Description:
706	! ------------
707	!> Subroutine to initialize and set all boundary conditions for chemical species
708	!------------------------------------------------------------------------------!
709	SUBROUTINE chem_boundary_conds( mode )
710
711	USE control_parameters, &
712	ONLY: bc_radiation_l, bc_radiation_n, bc_radiation_r, bc_radiation_s
713
714	USE arrays_3d, &
715	ONLY: dzu
716
717	USE surface_mod, &
718	ONLY: bc_h
719
720	CHARACTER (LEN=*), INTENT(IN) :: mode
721	INTEGER(iwp) :: i !< grid index x direction.
722	INTEGER(iwp) :: j !< grid index y direction.
723	INTEGER(iwp) :: k !< grid index z direction.
724	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
725	INTEGER(iwp) :: m !< running index surface elements.
726	INTEGER(iwp) :: lsp !< running index for chem spcs.
727
728
729	SELECT CASE ( TRIM( mode ) )
730	CASE ( 'init' )
731
732	IF ( bc_cs_b == 'dirichlet' ) THEN
733	ibc_cs_b = 0
734	ELSEIF ( bc_cs_b == 'neumann' ) THEN
735	ibc_cs_b = 1
736	ELSE
737	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
738	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 )
739	ENDIF
740	!
741	!-- Set Integer flags and check for possible erroneous settings for top
742	!-- boundary condition.
743	IF ( bc_cs_t == 'dirichlet' ) THEN
744	ibc_cs_t = 0
745	ELSEIF ( bc_cs_t == 'neumann' ) THEN
746	ibc_cs_t = 1
747	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
748	ibc_cs_t = 2
749	ELSEIF ( bc_cs_t == 'nested' ) THEN
750	ibc_cs_t = 3
751	ELSE
752	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
753	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
754	ENDIF
755
756	CASE ( 'set_bc_bottomtop' )
757	!
758	!-- Boundary condtions for chemical species at horizontal walls
759	DO lsp = 1, nspec
760	IF ( ibc_cs_b == 0 ) THEN
761	DO l = 0, 1
762	!$OMP PARALLEL DO PRIVATE( i, j, k )
763	DO m = 1, bc_h(l)%ns
764	i = bc_h(l)%i(m)
765	j = bc_h(l)%j(m)
766	k = bc_h(l)%k(m)
767	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
768	chem_species(lsp)%conc(k+bc_h(l)%koff,j,i)
769	ENDDO
770	ENDDO
771
772	ELSEIF ( ibc_cs_b == 1 ) THEN
773	!
774	!-- in boundary_conds there is som extra loop over m here for passive tracer
775	DO l = 0, 1
776	!$OMP PARALLEL DO PRIVATE( i, j, k )
777	DO m = 1, bc_h(l)%ns
778	i = bc_h(l)%i(m)
779	j = bc_h(l)%j(m)
780	k = bc_h(l)%k(m)
781	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
782	chem_species(lsp)%conc_p(k,j,i)
783
784	ENDDO
785	ENDDO
786	ENDIF
787	ENDDO ! end lsp loop
788	!
789	!-- Top boundary conditions for chemical species - Should this not be done for all species?
790	IF ( ibc_cs_t == 0 ) THEN
791	DO lsp = 1, nspec
792	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
793	ENDDO
794	ELSEIF ( ibc_cs_t == 1 ) THEN
795	DO lsp = 1, nspec
796	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
797	ENDDO
798	ELSEIF ( ibc_cs_t == 2 ) THEN
799	DO lsp = 1, nspec
800	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
801	ENDDO
802	ENDIF
803
804	CASE ( 'set_bc_lateral' )
805	!
806	!-- Lateral boundary conditions for chem species at inflow boundary
807	!-- are automatically set when chem_species concentration is
808	!-- initialized. The initially set value at the inflow boundary is not
809	!-- touched during time integration, hence, this boundary value remains
810	!-- at a constant value, which is the concentration that flows into the
811	!-- domain.
812	!-- Lateral boundary conditions for chem species at outflow boundary
813
814	IF ( bc_radiation_s ) THEN
815	DO lsp = 1, nspec
816	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
817	ENDDO
818	ELSEIF ( bc_radiation_n ) THEN
819	DO lsp = 1, nspec
820	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
821	ENDDO
822	ELSEIF ( bc_radiation_l ) THEN
823	DO lsp = 1, nspec
824	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
825	ENDDO
826	ELSEIF ( bc_radiation_r ) THEN
827	DO lsp = 1, nspec
828	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
829	ENDDO
830	ENDIF
831
832	END SELECT
833
834	END SUBROUTINE chem_boundary_conds
835
836	!------------------------------------------------------------------------------!
837	! Description:
838	! ------------
839	!> Subroutine for boundary conditions
840	!------------------------------------------------------------------------------!
841	SUBROUTINE chem_boundary_conditions
842
843	IMPLICIT NONE
844
845	INTEGER(iwp) :: lsp !<
846	INTEGER(iwp) :: lsp_usr !<
847
848	!
849	!-- Top/bottom boundary conditions for chemical species
850	CALL chem_boundary_conds( 'set_bc_bottomtop' )
851	!
852	!-- Lateral boundary conditions for chemical species
853	CALL chem_boundary_conds( 'set_bc_lateral' )
854
855	!
856	!-- Boundary conditions for prognostic quantitites of other modules:
857	!-- Here, only decycling is carried out
858	DO lsp = 1, nvar
859	lsp_usr = 1
860	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' )
861	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN
862	CALL chem_boundary_conds( chem_species(lsp)%conc_p, &
863	chem_species(lsp)%conc_pr_init )
864	ENDIF
865	lsp_usr = lsp_usr + 1
866	ENDDO
867	ENDDO
868
869
870	END SUBROUTINE chem_boundary_conditions
871
872	!------------------------------------------------------------------------------!
873	! Description:
874	! ------------
875	!> Boundary conditions for prognostic variables in chemistry: decycling in the
876	!> x-direction-
877	!> Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
878	!> approproate for chemicals compounds since they may accumulate too much.
879	!> If no proper boundary conditions from a DYNAMIC input file are available,
880	!> de-cycling applies the initial profiles at the inflow boundaries for
881	!> Dirichlet boundary conditions
882	!------------------------------------------------------------------------------!
883	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
884
885	USE control_parameters, &
886	ONLY: nesting_offline
887
888	INTEGER(iwp) :: boundary !<
889	INTEGER(iwp) :: ee !<
890	INTEGER(iwp) :: copied !<
891	INTEGER(iwp) :: i !<
892	INTEGER(iwp) :: j !<
893	INTEGER(iwp) :: k !<
894	INTEGER(iwp) :: ss !<
895
896	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
897	REAL(wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: cs_3d
898	REAL(wp) :: flag !< flag to mask topography grid points
899
900
901	flag = 0.0_wp
902	!
903	!-- Skip input if forcing from a larger-scale model is applied
904	IF ( nesting_offline .AND. nesting_offline_chem ) RETURN
905	!
906	!-- Left and right boundaries
907	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
908
909	DO boundary = 1, 2
910
911	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
912	!
913	!-- Initial profile is copied to ghost and first three layers
914	ss = 1
915	ee = 0
916	IF ( boundary == 1 .AND. nxl == 0 ) THEN
917	ss = nxlg
918	ee = nxl-1
919	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
920	ss = nxr+1
921	ee = nxrg
922	ENDIF
923
924	DO i = ss, ee
925	DO j = nysg, nyng
926	DO k = nzb+1, nzt
927	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
928	cs_3d(k,j,i) = cs_pr_init(k) * flag
929	ENDDO
930	ENDDO
931	ENDDO
932
933	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
934	!
935	!-- The value at the boundary is copied to the ghost layers to simulate
936	!-- an outlet with zero gradient
937	ss = 1
938	ee = 0
939	IF ( boundary == 1 .AND. nxl == 0 ) THEN
940	ss = nxlg
941	ee = nxl-1
942	copied = nxl
943	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
944	ss = nxr+1
945	ee = nxrg
946	copied = nxr
947	ENDIF
948
949	DO i = ss, ee
950	DO j = nysg, nyng
951	DO k = nzb+1, nzt
952	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
953	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
954	ENDDO
955	ENDDO
956	ENDDO
957
958	ELSE
959	WRITE(message_string,*) &
960	'unknown decycling method: decycle_method (', &
961	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
962	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
963	1, 2, 0, 6, 0 )
964	ENDIF
965	ENDDO
966	ENDIF
967	!
968	!-- South and north boundaries
969	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
970
971	DO boundary = 3, 4
972
973	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
974	!
975	!-- Initial profile is copied to ghost and first three layers
976	ss = 1
977	ee = 0
978	IF ( boundary == 3 .AND. nys == 0 ) THEN
979	ss = nysg
980	ee = nys-1
981	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
982	ss = nyn+1
983	ee = nyng
984	ENDIF
985
986	DO i = nxlg, nxrg
987	DO j = ss, ee
988	DO k = nzb+1, nzt
989	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
990	cs_3d(k,j,i) = cs_pr_init(k) * flag
991	ENDDO
992	ENDDO
993	ENDDO
994
995
996	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
997	!
998	!-- The value at the boundary is copied to the ghost layers to simulate
999	!-- an outlet with zero gradient
1000	ss = 1
1001	ee = 0
1002	IF ( boundary == 3 .AND. nys == 0 ) THEN
1003	ss = nysg
1004	ee = nys-1
1005	copied = nys
1006	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1007	ss = nyn+1
1008	ee = nyng
1009	copied = nyn
1010	ENDIF
1011
1012	DO i = nxlg, nxrg
1013	DO j = ss, ee
1014	DO k = nzb+1, nzt
1015	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
1016	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
1017	ENDDO
1018	ENDDO
1019	ENDDO
1020
1021	ELSE
1022	WRITE(message_string,*) &
1023	'unknown decycling method: decycle_method (', &
1024	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1025	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
1026	1, 2, 0, 6, 0 )
1027	ENDIF
1028	ENDDO
1029	ENDIF
1030
1031
1032	END SUBROUTINE chem_boundary_conds_decycle
1033
1034
1035	!------------------------------------------------------------------------------!
1036	! Description:
1037	! ------------
1038	!> Subroutine for checking data output for chemical species
1039	!------------------------------------------------------------------------------!
1040	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1041
1042
1043	CHARACTER (LEN=*) :: unit !<
1044	CHARACTER (LEN=*) :: var !<
1045
1046	INTEGER(iwp) :: i
1047	INTEGER(iwp) :: lsp
1048	INTEGER(iwp) :: ilen
1049	INTEGER(iwp) :: k
1050
1051	CHARACTER(LEN=16) :: spec_name
1052
1053	!
1054	!-- Next statement is to avoid compiler warnings about unused variables
1055	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1056
1057	unit = 'illegal'
1058
1059	spec_name = TRIM( var(4:) ) !< var 1:3 is 'kc_' or 'em_'.
1060
1061	IF ( TRIM( var(1:3) ) == 'em_' ) THEN
1062	DO lsp=1,nspec
1063	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1064	unit = 'mol m-2 s-1'
1065	ENDIF
1066	!
1067	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1068	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1069	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1070	IF (spec_name(1:2) == 'PM') THEN
1071	unit = 'kg m-2 s-1'
1072	ENDIF
1073	ENDDO
1074
1075	ELSE
1076
1077	DO lsp=1,nspec
1078	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1079	unit = 'ppm'
1080	ENDIF
1081	!
1082	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1083	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1084	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1085	IF (spec_name(1:2) == 'PM') THEN
1086	unit = 'kg m-3'
1087	ENDIF
1088	ENDDO
1089
1090	DO lsp=1,nphot
1091	IF (TRIM( spec_name ) == TRIM( phot_frequen(lsp)%name ) ) THEN
1092	unit = 'sec-1'
1093	ENDIF
1094	ENDDO
1095	ENDIF
1096
1097
1098	RETURN
1099	END SUBROUTINE chem_check_data_output
1100
1101
1102	!------------------------------------------------------------------------------!
1103	! Description:
1104	! ------------
1105	!> Subroutine for checking data output of profiles for chemistry model
1106	!------------------------------------------------------------------------------!
1107	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1108
1109	USE arrays_3d
1110
1111	USE control_parameters, &
1112	ONLY: data_output_pr, message_string
1113
1114	USE profil_parameter
1115
1116	USE statistics
1117
1118
1119	CHARACTER (LEN=*) :: unit !<
1120	CHARACTER (LEN=*) :: variable !<
1121	CHARACTER (LEN=*) :: dopr_unit
1122	CHARACTER (LEN=16) :: spec_name
1123
1124	INTEGER(iwp) :: var_count, lsp !<
1125
1126
1127	spec_name = TRIM( variable(4:) )
1128
1129	IF ( .NOT. air_chemistry ) THEN
1130	message_string = 'data_output_pr = ' // &
1131	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1132	'lemented for air_chemistry = .FALSE.'
1133	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1134
1135	ELSE
1136	DO lsp = 1, nspec
1137	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1138	cs_pr_count = cs_pr_count+1
1139	cs_pr_index(cs_pr_count) = lsp
1140	dopr_index(var_count) = pr_palm+cs_pr_count
1141	dopr_unit = 'ppm'
1142	IF (spec_name(1:2) == 'PM') THEN
1143	dopr_unit = 'kg m-3'
1144	ENDIF
1145	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1146	unit = dopr_unit
1147	ENDIF
1148	ENDDO
1149	ENDIF
1150
1151	END SUBROUTINE chem_check_data_output_pr
1152
1153
1154	!------------------------------------------------------------------------------!
1155	! Description:
1156	! ------------
1157	!> Check parameters routine for chemistry_model_mod
1158	!------------------------------------------------------------------------------!
1159	SUBROUTINE chem_check_parameters
1160
1161
1162	LOGICAL :: found
1163	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1164	INTEGER (iwp) :: lsp !< running index for chem spcs.
1165	!
1166	!-- check for chemical reactions status
1167	IF ( chem_gasphase_on ) THEN
1168	message_string = 'Chemical reactions: ON'
1169	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1170	ELSEIF ( .NOT. (chem_gasphase_on) ) THEN
1171	message_string = 'Chemical reactions: OFF'
1172	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1173	ENDIF
1174	!
1175	!-- check for chemistry time-step
1176	IF ( call_chem_at_all_substeps ) THEN
1177	message_string = 'Chemistry is calculated at all meteorology time-step'
1178	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1179	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1180	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1181	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1182	ENDIF
1183	!
1184	!-- check for photolysis scheme
1185	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1186	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1187	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1188	ENDIF
1189	!
1190	!-- check for decycling of chem species
1191	IF ( (.NOT. any(decycle_method == 'neumann') ) .AND. (.NOT. any(decycle_method == 'dirichlet') ) ) THEN
1192	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1193	// 'dirichlet &available for decycling chemical species '
1194	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1195	ENDIF
1196	!
1197	!-- check for chemical mechanism used
1198	CALL get_mechanism_name
1199	IF ( chem_mechanism /= TRIM( cs_mech ) ) THEN
1200	message_string = 'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1201	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1202	ENDIF
1203	!
1204	!-- If nesting_chem = .F., set top boundary condition to its default value
1205	IF ( .NOT. nesting_chem .AND. ibc_cs_t == 3 ) THEN
1206	ibc_cs_t = 2
1207	bc_cs_t = 'initial_gradient'
1208	ENDIF
1209	!
1210	!-- chem_check_parameters is called before the array chem_species is allocated!
1211	!-- temporary switch of this part of the check
1212	! RETURN !bK commented
1213
1214	CALL chem_init_internal
1215	!
1216	!-- check for initial chem species input
1217	lsp_usr = 1
1218	lsp = 1
1219	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1220	found = .FALSE.
1221	DO lsp = 1, nvar
1222	IF ( TRIM( cs_name (lsp_usr) ) == TRIM( chem_species(lsp)%name) ) THEN
1223	found = .TRUE.
1224	EXIT
1225	ENDIF
1226	ENDDO
1227	IF ( .NOT. found ) THEN
1228	message_string = 'Unused/incorrect input for initial surface value: ' // &
1229	TRIM( cs_name(lsp_usr) )
1230	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1231	ENDIF
1232	lsp_usr = lsp_usr + 1
1233	ENDDO
1234	!
1235	!-- check for surface emission flux chem species
1236	lsp_usr = 1
1237	lsp = 1
1238	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1239	found = .FALSE.
1240	DO lsp = 1, nvar
1241	IF ( TRIM( surface_csflux_name (lsp_usr) ) == TRIM( chem_species(lsp)%name ) ) THEN
1242	found = .TRUE.
1243	EXIT
1244	ENDIF
1245	ENDDO
1246	IF ( .NOT. found ) THEN
1247	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1248	// TRIM( surface_csflux_name(lsp_usr) )
1249	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1250	ENDIF
1251	lsp_usr = lsp_usr + 1
1252	ENDDO
1253
1254	END SUBROUTINE chem_check_parameters
1255
1256
1257	!------------------------------------------------------------------------------!
1258	! Description:
1259	! ------------
1260	!> Subroutine defining 2D output variables for chemical species
1261	!> @todo: Remove "mode" from argument list, not used.
1262	!------------------------------------------------------------------------------!
1263	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1264	two_d, nzb_do, nzt_do, fill_value )
1265
1266
1267	CHARACTER (LEN=*) :: grid !<
1268	CHARACTER (LEN=*) :: mode !<
1269	CHARACTER (LEN=*) :: variable !<
1270	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1271	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1272	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1273	LOGICAL :: found !<
1274	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1275	REAL(wp) :: fill_value
1276	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1277
1278	!
1279	!-- local variables.
1280	CHARACTER(LEN=16) :: spec_name
1281	INTEGER(iwp) :: lsp
1282	INTEGER(iwp) :: i !< grid index along x-direction
1283	INTEGER(iwp) :: j !< grid index along y-direction
1284	INTEGER(iwp) :: k !< grid index along z-direction
1285	INTEGER(iwp) :: m !< running indices for surfaces
1286	INTEGER(iwp) :: char_len !< length of a character string
1287	!
1288	!-- Next statement is to avoid compiler warnings about unused variables
1289	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1290
1291	found = .FALSE.
1292	char_len = LEN_TRIM( variable )
1293
1294	spec_name = TRIM( variable(4:char_len-3) )
1295	!
1296	!-- Output of emission values, i.e. surface fluxes cssws.
1297	IF ( variable(1:3) == 'em_' ) THEN
1298
1299	local_pf = 0.0_wp
1300
1301	DO lsp = 1, nvar
1302	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1303	!
1304	!-- No average output for now.
1305	DO m = 1, surf_lsm_h%ns
1306	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) = &
1307	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) &
1308	+ surf_lsm_h%cssws(lsp,m)
1309	ENDDO
1310	DO m = 1, surf_usm_h%ns
1311	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) = &
1312	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) &
1313	+ surf_usm_h%cssws(lsp,m)
1314	ENDDO
1315	grid = 'zu'
1316	found = .TRUE.
1317	ENDIF
1318	ENDDO
1319
1320	ELSE
1321
1322	DO lsp=1,nspec
1323	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) .AND. &
1324	( (variable(char_len-2:) == '_xy') .OR. &
1325	(variable(char_len-2:) == '_xz') .OR. &
1326	(variable(char_len-2:) == '_yz') ) ) THEN
1327	!
1328	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1329	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1330	! TRIM( chem_species(lsp)%name )
1331	IF (av == 0) THEN
1332	DO i = nxl, nxr
1333	DO j = nys, nyn
1334	DO k = nzb_do, nzt_do
1335	local_pf(i,j,k) = MERGE( &
1336	chem_species(lsp)%conc(k,j,i), &
1337	REAL( fill_value, KIND = wp ), &
1338	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1339	ENDDO
1340	ENDDO
1341	ENDDO
1342
1343	ELSE
1344	DO i = nxl, nxr
1345	DO j = nys, nyn
1346	DO k = nzb_do, nzt_do
1347	local_pf(i,j,k) = MERGE( &
1348	chem_species(lsp)%conc_av(k,j,i), &
1349	REAL( fill_value, KIND = wp ), &
1350	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1351	ENDDO
1352	ENDDO
1353	ENDDO
1354	ENDIF
1355	grid = 'zu'
1356	found = .TRUE.
1357	ENDIF
1358	ENDDO
1359	ENDIF
1360
1361	RETURN
1362
1363	END SUBROUTINE chem_data_output_2d
1364
1365
1366	!------------------------------------------------------------------------------!
1367	! Description:
1368	! ------------
1369	!> Subroutine defining 3D output variables for chemical species
1370	!------------------------------------------------------------------------------!
1371	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1372
1373
1374	USE surface_mod
1375
1376	CHARACTER (LEN=*) :: variable !<
1377	INTEGER(iwp) :: av !<
1378	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1379	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1380
1381	LOGICAL :: found !<
1382
1383	REAL(wp) :: fill_value !<
1384	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1385	!
1386	!-- local variables
1387	CHARACTER(LEN=16) :: spec_name
1388	INTEGER(iwp) :: i
1389	INTEGER(iwp) :: j
1390	INTEGER(iwp) :: k
1391	INTEGER(iwp) :: m !< running indices for surfaces
1392	INTEGER(iwp) :: l
1393	INTEGER(iwp) :: lsp !< running index for chem spcs
1394
1395
1396	found = .FALSE.
1397	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1398	RETURN
1399	ENDIF
1400
1401	spec_name = TRIM( variable(4:) )
1402
1403	IF ( variable(1:3) == 'em_' ) THEN
1404
1405	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1406	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1407
1408	local_pf = 0.0_wp
1409	!
1410	!-- no average for now
1411	DO m = 1, surf_usm_h%ns
1412	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1413	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1414	ENDDO
1415	DO m = 1, surf_lsm_h%ns
1416	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1417	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1418	ENDDO
1419	DO l = 0, 3
1420	DO m = 1, surf_usm_v(l)%ns
1421	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1422	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) + surf_usm_v(l)%cssws(lsp,m)
1423	ENDDO
1424	DO m = 1, surf_lsm_v(l)%ns
1425	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1426	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) + surf_lsm_v(l)%cssws(lsp,m)
1427	ENDDO
1428	ENDDO
1429	found = .TRUE.
1430	ENDIF
1431	ENDDO
1432	ELSE
1433	DO lsp = 1, nspec
1434	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1435	!
1436	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1437	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1438	! TRIM( chem_species(lsp)%name )
1439	IF (av == 0) THEN
1440	DO i = nxl, nxr
1441	DO j = nys, nyn
1442	DO k = nzb_do, nzt_do
1443	local_pf(i,j,k) = MERGE( &
1444	chem_species(lsp)%conc(k,j,i), &
1445	REAL( fill_value, KIND = wp ), &
1446	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1447	ENDDO
1448	ENDDO
1449	ENDDO
1450
1451	ELSE
1452
1453	DO i = nxl, nxr
1454	DO j = nys, nyn
1455	DO k = nzb_do, nzt_do
1456	local_pf(i,j,k) = MERGE( &
1457	chem_species(lsp)%conc_av(k,j,i),&
1458	REAL( fill_value, KIND = wp ), &
1459	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1460	ENDDO
1461	ENDDO
1462	ENDDO
1463	ENDIF
1464	found = .TRUE.
1465	ENDIF
1466	ENDDO
1467	ENDIF
1468
1469	RETURN
1470
1471	END SUBROUTINE chem_data_output_3d
1472
1473
1474	!------------------------------------------------------------------------------!
1475	! Description:
1476	! ------------
1477	!> Subroutine defining mask output variables for chemical species
1478	!------------------------------------------------------------------------------!
1479	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf, mid )
1480
1481
1482	USE control_parameters
1483
1484	CHARACTER(LEN=16) :: spec_name
1485	CHARACTER(LEN=*) :: variable !<
1486
1487	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1488	INTEGER(iwp) :: lsp
1489	INTEGER(iwp) :: i !< grid index along x-direction
1490	INTEGER(iwp) :: j !< grid index along y-direction
1491	INTEGER(iwp) :: k !< grid index along z-direction
1492	INTEGER(iwp) :: im !< loop index for masked variables
1493	INTEGER(iwp) :: jm !< loop index for masked variables
1494	INTEGER(iwp) :: kk !< masked output index along z-direction
1495	INTEGER(iwp) :: mid !< masked output running index
1496	INTEGER(iwp) :: ktt !< k index of highest terrain surface
1497
1498	LOGICAL :: found
1499
1500	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1501	local_pf !<
1502
1503	REAL(wp), PARAMETER :: fill_value = -9999.0_wp !< value for the _FillValue attribute
1504
1505	!
1506	!-- local variables.
1507
1508	spec_name = TRIM( variable(4:) )
1509	found = .FALSE.
1510
1511	DO lsp=1,nspec
1512	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1513	!
1514	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1515	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1516	! TRIM( chem_species(lsp)%name )
1517	IF (av == 0) THEN
1518	IF ( .NOT. mask_surface(mid) ) THEN
1519
1520	DO i = 1, mask_size_l(mid,1)
1521	DO j = 1, mask_size_l(mid,2)
1522	DO k = 1, mask_size(mid,3)
1523	local_pf(i,j,k) = chem_species(lsp)%conc( &
1524	mask_k(mid,k), &
1525	mask_j(mid,j), &
1526	mask_i(mid,i) )
1527	ENDDO
1528	ENDDO
1529	ENDDO
1530
1531	ELSE
1532	!
1533	!-- Terrain-following masked output
1534	DO i = 1, mask_size_l(mid,1)
1535	DO j = 1, mask_size_l(mid,2)
1536	!-- Get k index of the highest terraing surface
1537	im = mask_i(mid,i)
1538	jm = mask_j(mid,j)
1539	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_total_0(:,jm,im), 5 )), DIM = 1 ) - 1
1540	DO k = 1, mask_size_l(mid,3)
1541	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1542	!-- Set value if not in building
1543	IF ( BTEST( wall_flags_total_0(kk,jm,im), 6 ) ) THEN
1544	local_pf(i,j,k) = fill_value
1545	ELSE
1546	local_pf(i,j,k) = chem_species(lsp)%conc(kk,jm,im)
1547	ENDIF
1548	ENDDO
1549	ENDDO
1550	ENDDO
1551
1552	ENDIF
1553	ELSE
1554	IF ( .NOT. mask_surface(mid) ) THEN
1555
1556	DO i = 1, mask_size_l(mid,1)
1557	DO j = 1, mask_size_l(mid,2)
1558	DO k = 1, mask_size_l(mid,3)
1559	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1560	mask_k(mid,k), &
1561	mask_j(mid,j), &
1562	mask_i(mid,i) )
1563	ENDDO
1564	ENDDO
1565	ENDDO
1566
1567	ELSE
1568	!
1569	!-- Terrain-following masked output
1570	DO i = 1, mask_size_l(mid,1)
1571	DO j = 1, mask_size_l(mid,2)
1572	!-- Get k index of the highest terraing surface
1573	im = mask_i(mid,i)
1574	jm = mask_j(mid,j)
1575	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_total_0(:,jm,im), 5 )), DIM = 1 ) - 1
1576	DO k = 1, mask_size_l(mid,3)
1577	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1578	!-- Set value if not in building
1579	IF ( BTEST( wall_flags_total_0(kk,jm,im), 6 ) ) THEN
1580	local_pf(i,j,k) = fill_value
1581	ELSE
1582	local_pf(i,j,k) = chem_species(lsp)%conc_av(kk,jm,im)
1583	ENDIF
1584	ENDDO
1585	ENDDO
1586	ENDDO
1587
1588	ENDIF
1589
1590	ENDIF
1591	found = .TRUE.
1592	EXIT
1593	ENDIF
1594	ENDDO
1595
1596	RETURN
1597
1598	END SUBROUTINE chem_data_output_mask
1599
1600
1601	!------------------------------------------------------------------------------!
1602	! Description:
1603	! ------------
1604	!> Subroutine defining appropriate grid for netcdf variables.
1605	!> It is called out from subroutine netcdf.
1606	!------------------------------------------------------------------------------!
1607	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1608
1609
1610	CHARACTER (LEN=*), INTENT(IN) :: var !<
1611	LOGICAL, INTENT(OUT) :: found !<
1612	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1613	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1614	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1615
1616	found = .TRUE.
1617
1618	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1619	grid_x = 'x'
1620	grid_y = 'y'
1621	grid_z = 'zu'
1622	ELSE
1623	found = .FALSE.
1624	grid_x = 'none'
1625	grid_y = 'none'
1626	grid_z = 'none'
1627	ENDIF
1628
1629
1630	END SUBROUTINE chem_define_netcdf_grid
1631
1632
1633	!------------------------------------------------------------------------------!
1634	! Description:
1635	! ------------
1636	!> Subroutine defining header output for chemistry model
1637	!------------------------------------------------------------------------------!
1638	SUBROUTINE chem_header( io )
1639
1640
1641	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1642	INTEGER(iwp) :: lsp !< running index for chem spcs
1643	INTEGER(iwp) :: cs_fixed
1644	CHARACTER (LEN=80) :: docsflux_chr
1645	CHARACTER (LEN=80) :: docsinit_chr
1646	!
1647	! Get name of chemical mechanism from chem_gasphase_mod
1648	CALL get_mechanism_name
1649	!
1650	!-- Write chemistry model header
1651	WRITE( io, 1 )
1652	!
1653	!-- Gasphase reaction status
1654	IF ( chem_gasphase_on ) THEN
1655	WRITE( io, 2 )
1656	ELSE
1657	WRITE( io, 3 )
1658	ENDIF
1659	!
1660	!-- Chemistry time-step
1661	WRITE ( io, 4 ) cs_time_step
1662	!
1663	!-- Emission mode info
1664	!-- At the moment the evaluation is done with both emiss_lod and mode_emis
1665	!-- but once salsa has been migrated to emiss_lod the .OR. mode_emis
1666	!-- conditions can be removed (ecc 20190513)
1667	IF ( (emiss_lod == 1) .OR. (mode_emis == 'DEFAULT') ) THEN
1668	WRITE ( io, 5 )
1669	ELSEIF ( (emiss_lod == 0) .OR. (mode_emis == 'PARAMETERIZED') ) THEN
1670	WRITE ( io, 6 )
1671	ELSEIF ( (emiss_lod == 2) .OR. (mode_emis == 'PRE-PROCESSED') ) THEN
1672	WRITE ( io, 7 )
1673	ENDIF
1674	!
1675	!-- Photolysis scheme info
1676	IF ( photolysis_scheme == "simple" ) THEN
1677	WRITE( io, 8 )
1678	ELSEIF (photolysis_scheme == "constant" ) THEN
1679	WRITE( io, 9 )
1680	ENDIF
1681	!
1682	!-- Emission flux info
1683	lsp = 1
1684	docsflux_chr ='Chemical species for surface emission flux: '
1685	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1686	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1687	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1688	WRITE ( io, 10 ) docsflux_chr
1689	docsflux_chr = ' '
1690	ENDIF
1691	lsp = lsp + 1
1692	ENDDO
1693
1694	IF ( docsflux_chr /= '' ) THEN
1695	WRITE ( io, 10 ) docsflux_chr
1696	ENDIF
1697	!
1698	!-- initializatoin of Surface and profile chemical species
1699
1700	lsp = 1
1701	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1702	DO WHILE ( cs_name(lsp) /= 'novalue' )
1703	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1704	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1705	WRITE ( io, 11 ) docsinit_chr
1706	docsinit_chr = ' '
1707	ENDIF
1708	lsp = lsp + 1
1709	ENDDO
1710
1711	IF ( docsinit_chr /= '' ) THEN
1712	WRITE ( io, 11 ) docsinit_chr
1713	ENDIF
1714
1715	IF ( nesting_chem ) WRITE( io, 12 ) nesting_chem
1716	IF ( nesting_offline_chem ) WRITE( io, 13 ) nesting_offline_chem
1717	!
1718	!-- number of variable and fix chemical species and number of reactions
1719	cs_fixed = nspec - nvar
1720
1721	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1722	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1723	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1724	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1725
1726
1727	1 FORMAT (//' Chemistry model information:'/ &
1728	' ----------------------------'/)
1729	2 FORMAT (' --> Chemical reactions are turned on')
1730	3 FORMAT (' --> Chemical reactions are turned off')
1731	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1732	5 FORMAT (' --> Emission mode = DEFAULT ')
1733	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1734	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1735	8 FORMAT (' --> Photolysis scheme used = simple ')
1736	9 FORMAT (' --> Photolysis scheme used = constant ')
1737	10 FORMAT (/' ',A)
1738	11 FORMAT (/' ',A)
1739	12 FORMAT (/' Nesting for chemistry variables: ', L1 )
1740	13 FORMAT (/' Offline nesting for chemistry variables: ', L1 )
1741	!
1742	!
1743	END SUBROUTINE chem_header
1744
1745
1746	!------------------------------------------------------------------------------!
1747	! Description:
1748	! ------------
1749	!> Subroutine initializating chemistry_model_mod specific arrays
1750	!------------------------------------------------------------------------------!
1751	SUBROUTINE chem_init_arrays
1752	!
1753	!-- Please use this place to allocate required arrays
1754
1755	END SUBROUTINE chem_init_arrays
1756
1757
1758	!------------------------------------------------------------------------------!
1759	! Description:
1760	! ------------
1761	!> Subroutine initializating chemistry_model_mod
1762	!------------------------------------------------------------------------------!
1763	SUBROUTINE chem_init
1764
1765	USE chem_emissions_mod, &
1766	ONLY: chem_emissions_init
1767
1768	USE netcdf_data_input_mod, &
1769	ONLY: init_3d
1770
1771
1772	INTEGER(iwp) :: i !< running index x dimension
1773	INTEGER(iwp) :: j !< running index y dimension
1774	INTEGER(iwp) :: n !< running index for chemical species
1775
1776
1777	IF ( debug_output ) CALL debug_message( 'chem_init', 'start' )
1778	!
1779	!-- Next statement is to avoid compiler warning about unused variables
1780	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1781	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1782	ilu_urban ) == 0 ) CONTINUE
1783
1784	IF ( emissions_anthropogenic ) CALL chem_emissions_init
1785	!
1786	!-- Chemistry variables will be initialized if availabe from dynamic
1787	!-- input file. Note, it is possible to initialize only part of the chemistry
1788	!-- variables from dynamic input.
1789	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1790	DO n = 1, nspec
1791	IF ( init_3d%from_file_chem(n) ) THEN
1792	DO i = nxlg, nxrg
1793	DO j = nysg, nyng
1794	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1795	ENDDO
1796	ENDDO
1797	ENDIF
1798	ENDDO
1799	ENDIF
1800
1801	IF ( debug_output ) CALL debug_message( 'chem_init', 'end' )
1802
1803	END SUBROUTINE chem_init
1804
1805
1806	!------------------------------------------------------------------------------!
1807	! Description:
1808	! ------------
1809	!> Subroutine initializating chemistry_model_mod
1810	!> internal workaround for chem_species dependency in chem_check_parameters
1811	!------------------------------------------------------------------------------!
1812	SUBROUTINE chem_init_internal
1813
1814	USE pegrid
1815
1816	USE netcdf_data_input_mod, &
1817	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
1818	netcdf_data_input_chemistry_data
1819
1820	!
1821	!-- Local variables
1822	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1823	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1824	INTEGER(iwp) :: lsp !< running index for chem spcs
1825	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1826
1827	IF ( emissions_anthropogenic ) THEN
1828	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
1829	ENDIF
1830	!
1831	!-- Allocate memory for chemical species
1832	ALLOCATE( chem_species(nspec) )
1833	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1834	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1835	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1836	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1837	ALLOCATE( phot_frequen(nphot) )
1838	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1839	ALLOCATE( bc_cs_t_val(nspec) )
1840	!
1841	!-- Initialize arrays
1842	spec_conc_1 (:,:,:,:) = 0.0_wp
1843	spec_conc_2 (:,:,:,:) = 0.0_wp
1844	spec_conc_3 (:,:,:,:) = 0.0_wp
1845	spec_conc_av(:,:,:,:) = 0.0_wp
1846
1847
1848	DO lsp = 1, nspec
1849	chem_species(lsp)%name = spc_names(lsp)
1850
1851	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1852	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1853	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1854	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1855
1856	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1857	chem_species(lsp)%cssws_av = 0.0_wp
1858	!
1859	!-- The following block can be useful when emission module is not applied. &
1860	!-- if emission module is applied the following block will be overwritten.
1861	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1862	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1863	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1864	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1865	chem_species(lsp)%flux_s_cs = 0.0_wp
1866	chem_species(lsp)%flux_l_cs = 0.0_wp
1867	chem_species(lsp)%diss_s_cs = 0.0_wp
1868	chem_species(lsp)%diss_l_cs = 0.0_wp
1869	!
1870	!-- Allocate memory for initial concentration profiles
1871	!-- (concentration values come from namelist)
1872	!-- (@todo (FK): Because of this, chem_init is called in palm before
1873	!-- check_parameters, since conc_pr_init is used there.
1874	!-- We have to find another solution since chem_init should
1875	!-- eventually be called from init_3d_model!!)
1876	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1877	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1878
1879	ENDDO
1880	!
1881	!-- Set control flags for decycling only at lateral boundary cores, within the
1882	!-- inner cores the decycle flag is set to .False.. Even though it does not
1883	!-- affect the setting of chemistry boundary conditions, this flag is used to
1884	!-- set advection control flags appropriately.
1885	decycle_chem_lr = MERGE( decycle_chem_lr, .FALSE., &
1886	nxl == 0 .OR. nxr == nx )
1887	decycle_chem_ns = MERGE( decycle_chem_ns, .FALSE., &
1888	nys == 0 .OR. nyn == ny )
1889	!
1890	!-- For some passive scalars decycling may be enabled. This case, the lateral
1891	!-- boundary conditions are non-cyclic for these scalars (chemical species
1892	!-- and aerosols), while the other scalars may have
1893	!-- cyclic boundary conditions. However, large gradients near the boundaries
1894	!-- may produce stationary numerical oscillations near the lateral boundaries
1895	!-- when a higher-order scheme is applied near these boundaries.
1896	!-- To get rid-off this, set-up additional flags that control the order of the
1897	!-- scalar advection scheme near the lateral boundaries for passive scalars
1898	!-- with decycling.
1899	IF ( scalar_advec == 'ws-scheme' ) THEN
1900	ALLOCATE( cs_advc_flags_s(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
1901	!
1902	!-- In case of decyling, set Neumann boundary conditions for wall_flags_total_0
1903	!-- bit 31 instead of cyclic boundary conditions.
1904	!-- Bit 31 is used to identify extended degradation zones (please see
1905	!-- following comment).
1906	!-- Note, since several also other modules like Salsa or other future
1907	!-- one may access this bit but may have other boundary conditions, the
1908	!-- original value of wall_flags_total_0 bit 31 must not be modified. Hence,
1909	!-- store the boundary conditions directly on cs_advc_flags_s.
1910	!-- cs_advc_flags_s will be later overwritten in ws_init_flags_scalar and
1911	!-- bit 31 won't be used to control the numerical order.
1912	!-- Initialize with flag 31 only.
1913	cs_advc_flags_s = 0
1914	cs_advc_flags_s = MERGE( IBSET( cs_advc_flags_s, 31 ), 0, &
1915	BTEST( wall_flags_total_0, 31 ) )
1916
1917	IF ( decycle_chem_ns ) THEN
1918	IF ( nys == 0 ) THEN
1919	DO i = 1, nbgp
1920	cs_advc_flags_s(:,nys-i,:) = MERGE( &
1921	IBSET( cs_advc_flags_s(:,nys,:), 31 ), &
1922	IBCLR( cs_advc_flags_s(:,nys,:), 31 ), &
1923	BTEST( cs_advc_flags_s(:,nys,:), 31 ) &
1924	)
1925	ENDDO
1926	ENDIF
1927	IF ( nyn == ny ) THEN
1928	DO i = 1, nbgp
1929	cs_advc_flags_s(:,nyn+i,:) = MERGE( &
1930	IBSET( cs_advc_flags_s(:,nyn,:), 31 ), &
1931	IBCLR( cs_advc_flags_s(:,nyn,:), 31 ), &
1932	BTEST( cs_advc_flags_s(:,nyn,:), 31 ) &
1933	)
1934	ENDDO
1935	ENDIF
1936	ENDIF
1937	IF ( decycle_chem_lr ) THEN
1938	IF ( nxl == 0 ) THEN
1939	DO i = 1, nbgp
1940	cs_advc_flags_s(:,:,nxl-i) = MERGE( &
1941	IBSET( cs_advc_flags_s(:,:,nxl), 31 ), &
1942	IBCLR( cs_advc_flags_s(:,:,nxl), 31 ), &
1943	BTEST( cs_advc_flags_s(:,:,nxl), 31 ) &
1944	)
1945	ENDDO
1946	ENDIF
1947	IF ( nxr == nx ) THEN
1948	DO i = 1, nbgp
1949	cs_advc_flags_s(:,:,nxr+i) = MERGE( &
1950	IBSET( cs_advc_flags_s(:,:,nxr), 31 ), &
1951	IBCLR( cs_advc_flags_s(:,:,nxr), 31 ), &
1952	BTEST( cs_advc_flags_s(:,:,nxr), 31 ) &
1953	)
1954	ENDDO
1955	ENDIF
1956	ENDIF
1957	!
1958	!-- To initialize advection flags appropriately, pass the boundary flags.
1959	!-- The last argument indicates that a passive scalar is treated, where
1960	!-- the horizontal advection terms are degraded already 2 grid points before
1961	!-- the lateral boundary to avoid stationary oscillations at large-gradients.
1962	!-- Also, extended degradation zones are applied, where horizontal advection of
1963	!-- passive scalars is discretized by first-order scheme at all grid points
1964	!-- that in the vicinity of buildings (<= 3 grid points). Even though no
1965	!-- building is within the numerical stencil, first-order scheme is used.
1966	!-- At fourth and fifth grid point the order of the horizontal advection scheme
1967	!-- is successively upgraded.
1968	!-- These extended degradation zones are used to avoid stationary numerical
1969	!-- oscillations, which are responsible for high concentration maxima that may
1970	!-- appear under shear-free stable conditions.
1971	CALL ws_init_flags_scalar( &
1972	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
1973	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
1974	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
1975	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns, &
1976	cs_advc_flags_s, .TRUE. )
1977	ENDIF
1978	!
1979	!-- Initial concentration of profiles is prescribed by parameters cs_profile
1980	!-- and cs_heights in the namelist &chemistry_parameters
1981
1982	CALL chem_init_profiles
1983	!
1984	!-- In case there is dynamic input file, create a list of names for chemistry
1985	!-- initial input files. Also, initialize array that indicates whether the
1986	!-- respective variable is on file or not.
1987	IF ( input_pids_dynamic ) THEN
1988	ALLOCATE( init_3d%var_names_chem(1:nspec) )
1989	ALLOCATE( init_3d%from_file_chem(1:nspec) )
1990	init_3d%from_file_chem(:) = .FALSE.
1991
1992	DO lsp = 1, nspec
1993	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
1994	ENDDO
1995	ENDIF
1996	!
1997	!-- Initialize model variables
1998	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
1999	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
2000	!
2001	!-- First model run of a possible job queue.
2002	!-- Initial profiles of the variables must be computed.
2003	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
2004	!
2005	!-- Transfer initial profiles to the arrays of the 3D model
2006	DO lsp = 1, nspec
2007	DO i = nxlg, nxrg
2008	DO j = nysg, nyng
2009	DO lpr_lev = 1, nz + 1
2010	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
2011	ENDDO
2012	ENDDO
2013	ENDDO
2014	ENDDO
2015
2016	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
2017	THEN
2018
2019	DO lsp = 1, nspec
2020	DO i = nxlg, nxrg
2021	DO j = nysg, nyng
2022	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
2023	ENDDO
2024	ENDDO
2025	ENDDO
2026
2027	ENDIF
2028	!
2029	!-- If required, change the surface chem spcs at the start of the 3D run
2030	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
2031	DO lsp = 1, nspec
2032	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
2033	cs_surface_initial_change(lsp)
2034	ENDDO
2035	ENDIF
2036
2037	ENDIF
2038	!
2039	!-- Initiale old and new time levels. Note, this has to be done also in restart runs
2040	DO lsp = 1, nvar
2041	chem_species(lsp)%tconc_m = 0.0_wp
2042	chem_species(lsp)%conc_p = chem_species(lsp)%conc
2043	ENDDO
2044
2045	DO lsp = 1, nphot
2046	phot_frequen(lsp)%name = phot_names(lsp)
2047	!
2048	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2049	!-- IF( myid == 0 ) THEN
2050	!-- WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM( phot_names(lsp) )
2051	!-- ENDIF
2052	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
2053	ENDDO
2054
2055	! CALL photolysis_init ! probably also required for restart
2056
2057	RETURN
2058
2059	END SUBROUTINE chem_init_internal
2060
2061
2062	!------------------------------------------------------------------------------!
2063	! Description:
2064	! ------------
2065	!> Subroutine defining initial vertical profiles of chemical species (given by
2066	!> namelist parameters chem_profiles and chem_heights) --> which should work
2067	!> analogue to parameters u_profile, v_profile and uv_heights)
2068	!------------------------------------------------------------------------------!
2069	SUBROUTINE chem_init_profiles
2070
2071	USE chem_modules
2072
2073	!
2074	!-- Local variables
2075	INTEGER :: lsp !< running index for number of species in derived data type species_def
2076	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
2077	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
2078	INTEGER :: npr_lev !< the next available profile lev
2079	!
2080	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
2081	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
2082	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
2083	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
2084	!-- "cs_surface".
2085	! IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
2086	lsp_usr = 1
2087	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
2088	DO lsp = 1, nspec !
2089	!
2090	!-- create initial profile (conc_pr_init) for each chemical species
2091	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
2092	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
2093	!
2094	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
2095	DO lpr_lev = 0, nzt+1
2096	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
2097	ENDDO
2098	ELSE
2099	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2100	message_string = 'The surface value of cs_heights must be 0.0'
2101	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2102	ENDIF
2103
2104	use_prescribed_profile_data = .TRUE.
2105
2106	npr_lev = 1
2107	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2108	DO lpr_lev = 1, nz+1
2109	IF ( npr_lev < 100 ) THEN
2110	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2111	npr_lev = npr_lev + 1
2112	IF ( npr_lev == 100 ) THEN
2113	message_string = 'number of chem spcs exceeding the limit'
2114	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2115	EXIT
2116	ENDIF
2117	ENDDO
2118	ENDIF
2119	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr,npr_lev+1) /= 9999999.9_wp ) THEN
2120	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2121	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2122	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
2123	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2124	ELSE
2125	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2126	ENDIF
2127	ENDDO
2128	ENDIF
2129	!
2130	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2131	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
2132	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2133	ENDIF
2134
2135	ENDDO
2136
2137	lsp_usr = lsp_usr + 1
2138	ENDDO
2139	! ENDIF
2140
2141	END SUBROUTINE chem_init_profiles
2142
2143
2144	!------------------------------------------------------------------------------!
2145	! Description:
2146	! ------------
2147	!> Subroutine to integrate chemical species in the given chemical mechanism
2148	!------------------------------------------------------------------------------!
2149	SUBROUTINE chem_integrate_ij( i, j )
2150
2151	USE statistics, &
2152	ONLY: weight_pres
2153
2154	USE control_parameters, &
2155	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2156
2157
2158	INTEGER,INTENT(IN) :: i
2159	INTEGER,INTENT(IN) :: j
2160	!
2161	!-- local variables
2162	INTEGER(iwp) :: lsp !< running index for chem spcs.
2163	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2164	INTEGER, DIMENSION(20) :: istatus
2165	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2166	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2167	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2168	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2169	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2170	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2171	!< molecules cm^{-3} and ppm
2172
2173	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2174	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2175
2176	REAL(wp) :: conv !< conversion factor
2177	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2178	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2179	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2180	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2181	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2182	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2183	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2184	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2185
2186	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2187
2188	REAL(kind=wp) :: dt_chem
2189	!
2190	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2191	IF (chem_gasphase_on) THEN
2192	nacc = 0
2193	nrej = 0
2194
2195	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2196	!
2197	!-- convert ppm to molecules/cm**3
2198	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp *
2199	!-- hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2200	conv = ppm2fr * xna / vmolcm
2201	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2202	tmp_fact_i = 1.0_wp/tmp_fact
2203
2204	IF ( humidity ) THEN
2205	IF ( bulk_cloud_model ) THEN
2206	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2207	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2208	ELSE
2209	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2210	ENDIF
2211	ELSE
2212	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if water vapor is not computed
2213	ENDIF
2214
2215	DO lsp = 1,nspec
2216	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2217	ENDDO
2218
2219	DO lph = 1,nphot
2220	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2221	ENDDO
2222	!
2223	!-- Compute length of time step
2224	IF ( call_chem_at_all_substeps ) THEN
2225	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2226	ELSE
2227	dt_chem = dt_3d
2228	ENDIF
2229
2230	cs_time_step = dt_chem
2231
2232	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
2233	IF( time_since_reference_point <= 2*dt_3d) THEN
2234	rcntrl_local = 0
2235	ELSE
2236	rcntrl_local = rcntrl
2237	ENDIF
2238	ELSE
2239	rcntrl_local = 0
2240	END IF
2241
2242	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2243	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2244
2245	DO lsp = 1,nspec
2246	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2247	ENDDO
2248
2249
2250	ENDIF
2251
2252	RETURN
2253	END SUBROUTINE chem_integrate_ij
2254
2255
2256	!------------------------------------------------------------------------------!
2257	! Description:
2258	! ------------
2259	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2260	!------------------------------------------------------------------------------!
2261	SUBROUTINE chem_parin
2262
2263	USE chem_modules
2264	USE control_parameters
2265
2266	USE pegrid
2267	USE statistics
2268
2269
2270	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2271
2272	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2273	INTEGER(iwp) :: i !<
2274	INTEGER(iwp) :: max_pr_cs_tmp !<
2275
2276
2277	NAMELIST /chemistry_parameters/ bc_cs_b, &
2278	bc_cs_t, &
2279	call_chem_at_all_substeps, &
2280	chem_debug0, &
2281	chem_debug1, &
2282	chem_debug2, &
2283	chem_gasphase_on, &
2284	chem_mechanism, &
2285	cs_heights, &
2286	cs_name, &
2287	cs_profile, &
2288	cs_surface, &
2289	cs_surface_initial_change, &
2290	cs_vertical_gradient_level, &
2291	daytype_mdh, &
2292	decycle_chem_lr, &
2293	decycle_chem_ns, &
2294	decycle_method, &
2295	deposition_dry, &
2296	emissions_anthropogenic, &
2297	emiss_lod, &
2298	emiss_factor_main, &
2299	emiss_factor_side, &
2300	icntrl, &
2301	main_street_id, &
2302	max_street_id, &
2303	mode_emis, &
2304	my_steps, &
2305	nesting_chem, &
2306	nesting_offline_chem, &
2307	rcntrl, &
2308	side_street_id, &
2309	photolysis_scheme, &
2310	wall_csflux, &
2311	cs_vertical_gradient, &
2312	top_csflux, &
2313	surface_csflux, &
2314	surface_csflux_name, &
2315	time_fac_type
2316	!
2317	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2318	!-- so this way we could prescribe a specific flux value for each species
2319	!> chemistry_parameters for initial profiles
2320	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2321	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2322	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2323	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2324	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2325	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2326	!
2327	!-- Read chem namelist
2328
2329	CHARACTER(LEN=8) :: solver_type
2330
2331	icntrl = 0
2332	rcntrl = 0.0_wp
2333	my_steps = 0.0_wp
2334	photolysis_scheme = 'simple'
2335	atol = 1.0_wp
2336	rtol = 0.01_wp
2337	!
2338	!-- Try to find chemistry package
2339	REWIND ( 11 )
2340	line = ' '
2341	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2342	READ ( 11, '(A)', END=20 ) line
2343	ENDDO
2344	BACKSPACE ( 11 )
2345	!
2346	!-- Read chemistry namelist
2347	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2348	!
2349	!-- Enable chemistry model
2350	air_chemistry = .TRUE.
2351	GOTO 20
2352
2353	10 BACKSPACE( 11 )
2354	READ( 11 , '(A)') line
2355	CALL parin_fail_message( 'chemistry_parameters', line )
2356
2357	20 CONTINUE
2358
2359	!
2360	!-- synchronize emiss_lod and mod_emis only if emissions_anthropogenic
2361	!-- is activated in the namelist. Otherwise their values are "don't care"
2362	IF ( emissions_anthropogenic ) THEN
2363	!
2364	!-- check for emission mode for chem species
2365
2366	IF ( emiss_lod < 0 ) THEN !- if LOD not defined in namelist
2367	IF ( ( mode_emis /= 'PARAMETERIZED' ) .AND. &
2368	( mode_emis /= 'DEFAULT' ) .AND. &
2369	( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2370	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2371	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2372	ENDIF
2373	ELSE
2374	IF ( ( emiss_lod /= 0 ) .AND. &
2375	( emiss_lod /= 1 ) .AND. &
2376	( emiss_lod /= 2 ) ) THEN
2377	message_string = 'Invalid value for emiss_lod (0, 1, or 2)'
2378	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2379	ENDIF
2380	ENDIF
2381
2382	!
2383	! for reference (ecc)
2384	! IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2385	! message_string = 'Incorrect mode_emiss option select. Please check spelling'
2386	! CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2387	! ENDIF
2388
2389	!
2390	!-- conflict resolution for emiss_lod and mode_emis
2391	!-- 1) if emiss_lod is defined, have mode_emis assume same setting as emiss_lod
2392	!-- 2) if emiss_lod it not defined, have emiss_lod assuem same setting as mode_emis
2393	!-- this check is in place to retain backward compatibility with salsa until the
2394	!-- code is migrated completed to emiss_lod
2395	!-- note that
2396
2397	IF ( emiss_lod >= 0 ) THEN
2398
2399	SELECT CASE ( emiss_lod )
2400	CASE (0) !- parameterized mode
2401	mode_emis = 'PARAMETERIZED'
2402	CASE (1) !- default mode
2403	mode_emis = 'DEFAULT'
2404	CASE (2) !- preprocessed mode
2405	mode_emis = 'PRE-PROCESSED'
2406	END SELECT
2407
2408	message_string = 'Synchronizing mode_emis to defined emiss_lod' // &
2409	CHAR(10) // ' ' // &
2410	'NOTE - mode_emis will be depreciated in future releases' // &
2411	CHAR(10) // ' ' // &
2412	'please use emiss_lod to define emission mode'
2413
2414	CALL message ( 'parin_chem', 'CM0463', 0, 0, 0, 6, 0 )
2415
2416	ELSE ! if emiss_lod is not set
2417
2418	SELECT CASE ( mode_emis )
2419	CASE ('PARAMETERIZED')
2420	emiss_lod = 0
2421	CASE ('DEFAULT')
2422	emiss_lod = 1
2423	CASE ('PRE-PROCESSED')
2424	emiss_lod = 2
2425	END SELECT
2426
2427	message_string = 'emiss_lod undefined. Using existing mod_emiss setting' // &
2428	CHAR(10) // ' ' // &
2429	'NOTE - mode_emis will be depreciated in future releases' // &
2430	CHAR(10) // ' ' // &
2431	' please use emiss_lod to define emission mode'
2432
2433	CALL message ( 'parin_chem', 'CM0464', 0, 0, 0, 6, 0 )
2434	ENDIF
2435
2436	ENDIF ! if emissions_anthropengic
2437
2438	t_steps = my_steps
2439	!
2440	!-- Determine the number of user-defined profiles and append them to the
2441	!-- standard data output (data_output_pr)
2442	max_pr_cs_tmp = 0
2443	i = 1
2444
2445	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2446	IF ( TRIM( data_output_pr(i)(1:3) ) == 'kc_' ) THEN
2447	max_pr_cs_tmp = max_pr_cs_tmp+1
2448	ENDIF
2449	i = i +1
2450	ENDDO
2451
2452	IF ( max_pr_cs_tmp > 0 ) THEN
2453	cs_pr_namelist_found = .TRUE.
2454	max_pr_cs = max_pr_cs_tmp
2455	ENDIF
2456
2457	! Set Solver Type
2458	IF(icntrl(3) == 0) THEN
2459	solver_type = 'rodas3' !Default
2460	ELSE IF(icntrl(3) == 1) THEN
2461	solver_type = 'ros2'
2462	ELSE IF(icntrl(3) == 2) THEN
2463	solver_type = 'ros3'
2464	ELSE IF(icntrl(3) == 3) THEN
2465	solver_type = 'ro4'
2466	ELSE IF(icntrl(3) == 4) THEN
2467	solver_type = 'rodas3'
2468	ELSE IF(icntrl(3) == 5) THEN
2469	solver_type = 'rodas4'
2470	ELSE IF(icntrl(3) == 6) THEN
2471	solver_type = 'Rang3'
2472	ELSE
2473	message_string = 'illegal solver type'
2474	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2475	END IF
2476
2477	!
2478	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2479	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM( solver_type )
2480	!kk Has to be changed to right calling sequence
2481	! IF(myid == 0) THEN
2482	! write(9,*) ' '
2483	! write(9,*) 'kpp setup '
2484	! write(9,*) ' '
2485	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM( solver_type )
2486	! write(9,*) ' '
2487	! write(9,*) ' Hstart = ',rcntrl(3)
2488	! write(9,*) ' FacMin = ',rcntrl(4)
2489	! write(9,*) ' FacMax = ',rcntrl(5)
2490	! write(9,*) ' '
2491	! IF(vl_dim > 1) THEN
2492	! write(9,*) ' Vector mode vektor length = ',vl_dim
2493	! ELSE
2494	! write(9,*) ' Scalar mode'
2495	! ENDIF
2496	! write(9,*) ' '
2497	! END IF
2498
2499	RETURN
2500
2501	END SUBROUTINE chem_parin
2502
2503
2504	!------------------------------------------------------------------------------!
2505	! Description:
2506	! ------------
2507	!> Call for all grid points
2508	!------------------------------------------------------------------------------!
2509	SUBROUTINE chem_actions( location )
2510
2511
2512	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2513
2514	SELECT CASE ( location )
2515
2516	CASE ( 'before_prognostic_equations' )
2517	!
2518	!-- Chemical reactions and deposition
2519	IF ( chem_gasphase_on ) THEN
2520	!
2521	!-- If required, calculate photolysis frequencies -
2522	!-- UNFINISHED: Why not before the intermediate timestep loop?
2523	IF ( intermediate_timestep_count == 1 ) THEN
2524	CALL photolysis_control
2525	ENDIF
2526
2527	ENDIF
2528
2529	CASE DEFAULT
2530	CONTINUE
2531
2532	END SELECT
2533
2534	END SUBROUTINE chem_actions
2535
2536
2537	!------------------------------------------------------------------------------!
2538	! Description:
2539	! ------------
2540	!> Call for grid points i,j
2541	!------------------------------------------------------------------------------!
2542
2543	SUBROUTINE chem_actions_ij( i, j, location )
2544
2545
2546	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2547	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2548	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2549	INTEGER(iwp) :: dummy !< call location string
2550
2551	IF ( air_chemistry ) dummy = i + j
2552
2553	SELECT CASE ( location )
2554
2555	CASE DEFAULT
2556	CONTINUE
2557
2558	END SELECT
2559
2560
2561	END SUBROUTINE chem_actions_ij
2562
2563
2564	!------------------------------------------------------------------------------!
2565	! Description:
2566	! ------------
2567	!> Call for all grid points
2568	!------------------------------------------------------------------------------!
2569	SUBROUTINE chem_non_advective_processes()
2570
2571
2572	INTEGER(iwp) :: i !<
2573	INTEGER(iwp) :: j !<
2574
2575	!
2576	!-- Calculation of chemical reactions and deposition.
2577
2578
2579	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2580
2581	IF ( chem_gasphase_on ) THEN
2582	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2583	!$OMP PARALLEL PRIVATE (i,j)
2584	!$OMP DO schedule(static,1)
2585	DO i = nxl, nxr
2586	DO j = nys, nyn
2587	CALL chem_integrate( i, j )
2588	ENDDO
2589	ENDDO
2590	!$OMP END PARALLEL
2591	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2592	ENDIF
2593
2594	IF ( deposition_dry ) THEN
2595	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2596	DO i = nxl, nxr
2597	DO j = nys, nyn
2598	CALL chem_depo( i, j )
2599	ENDDO
2600	ENDDO
2601	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2602	ENDIF
2603
2604	ENDIF
2605
2606
2607
2608	END SUBROUTINE chem_non_advective_processes
2609
2610
2611	!------------------------------------------------------------------------------!
2612	! Description:
2613	! ------------
2614	!> Call for grid points i,j
2615	!------------------------------------------------------------------------------!
2616	SUBROUTINE chem_non_advective_processes_ij( i, j )
2617
2618
2619	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2620	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2621
2622	!
2623	!-- Calculation of chemical reactions and deposition.
2624
2625
2626	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2627
2628	IF ( chem_gasphase_on ) THEN
2629	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2630	CALL chem_integrate( i, j )
2631	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2632	ENDIF
2633
2634	IF ( deposition_dry ) THEN
2635	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2636	CALL chem_depo( i, j )
2637	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2638	ENDIF
2639
2640	ENDIF
2641
2642
2643
2644	END SUBROUTINE chem_non_advective_processes_ij
2645
2646	!------------------------------------------------------------------------------!
2647	! Description:
2648	! ------------
2649	!> routine for exchange horiz of chemical quantities
2650	!------------------------------------------------------------------------------!
2651	SUBROUTINE chem_exchange_horiz_bounds
2652
2653	INTEGER(iwp) :: lsp !<
2654	INTEGER(iwp) :: lsp_usr !<
2655
2656	!
2657	!-- Loop over chemical species
2658	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'start' )
2659	DO lsp = 1, nvar
2660	CALL exchange_horiz( chem_species(lsp)%conc, nbgp )
2661	lsp_usr = 1
2662	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' )
2663	IF ( TRIM(chem_species(lsp)%name) == TRIM(cs_name(lsp_usr)) ) THEN
2664	!
2665	!-- As chem_exchange_horiz_bounds is called at the beginning
2666	!-- of prognostic_equations, boundary conditions are set on
2667	!-- %conc.
2668	CALL chem_boundary_conds( chem_species(lsp)%conc, &
2669	chem_species(lsp)%conc_pr_init )
2670
2671	ENDIF
2672	lsp_usr = lsp_usr + 1
2673	ENDDO
2674
2675
2676	ENDDO
2677	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'stop' )
2678
2679
2680	END SUBROUTINE chem_exchange_horiz_bounds
2681
2682
2683	!------------------------------------------------------------------------------!
2684	! Description:
2685	! ------------
2686	!> Subroutine calculating prognostic equations for chemical species
2687	!> (vector-optimized).
2688	!> Routine is called separately for each chemical species over a loop from
2689	!> prognostic_equations.
2690	!------------------------------------------------------------------------------!
2691	SUBROUTINE chem_prognostic_equations()
2692
2693
2694	INTEGER :: i !< running index
2695	INTEGER :: j !< running index
2696	INTEGER :: k !< running index
2697
2698	INTEGER(iwp) :: ilsp !<
2699
2700
2701	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'start' )
2702
2703	DO ilsp = 1, nvar
2704	!
2705	!-- Tendency terms for chemical species
2706	tend = 0.0_wp
2707	!
2708	!-- Advection terms
2709	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2710	IF ( ws_scheme_sca ) THEN
2711	CALL advec_s_ws( cs_advc_flags_s, chem_species(ilsp)%conc, 'kc', &
2712	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
2713	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
2714	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
2715	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns )
2716	ELSE
2717	CALL advec_s_pw( chem_species(ilsp)%conc )
2718	ENDIF
2719	ELSE
2720	CALL advec_s_up( chem_species(ilsp)%conc )
2721	ENDIF
2722	!
2723	!-- Diffusion terms (the last three arguments are zero)
2724	CALL diffusion_s( chem_species(ilsp)%conc, &
2725	surf_def_h(0)%cssws(ilsp,:), &
2726	surf_def_h(1)%cssws(ilsp,:), &
2727	surf_def_h(2)%cssws(ilsp,:), &
2728	surf_lsm_h%cssws(ilsp,:), &
2729	surf_usm_h%cssws(ilsp,:), &
2730	surf_def_v(0)%cssws(ilsp,:), &
2731	surf_def_v(1)%cssws(ilsp,:), &
2732	surf_def_v(2)%cssws(ilsp,:), &
2733	surf_def_v(3)%cssws(ilsp,:), &
2734	surf_lsm_v(0)%cssws(ilsp,:), &
2735	surf_lsm_v(1)%cssws(ilsp,:), &
2736	surf_lsm_v(2)%cssws(ilsp,:), &
2737	surf_lsm_v(3)%cssws(ilsp,:), &
2738	surf_usm_v(0)%cssws(ilsp,:), &
2739	surf_usm_v(1)%cssws(ilsp,:), &
2740	surf_usm_v(2)%cssws(ilsp,:), &
2741	surf_usm_v(3)%cssws(ilsp,:) )
2742	!
2743	!-- Prognostic equation for chemical species
2744	DO i = nxl, nxr
2745	DO j = nys, nyn
2746	DO k = nzb+1, nzt
2747	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) &
2748	+ ( dt_3d * &
2749	( tsc(2) * tend(k,j,i) &
2750	+ tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) &
2751	) &
2752	- tsc(5) * rdf_sc(k) &
2753	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2754	) &
2755	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
2756
2757	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2758	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i)
2759	ENDIF
2760	ENDDO
2761	ENDDO
2762	ENDDO
2763	!
2764	!-- Calculate tendencies for the next Runge-Kutta step
2765	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2766	IF ( intermediate_timestep_count == 1 ) THEN
2767	DO i = nxl, nxr
2768	DO j = nys, nyn
2769	DO k = nzb+1, nzt
2770	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2771	ENDDO
2772	ENDDO
2773	ENDDO
2774	ELSEIF ( intermediate_timestep_count < &
2775	intermediate_timestep_count_max ) THEN
2776	DO i = nxl, nxr
2777	DO j = nys, nyn
2778	DO k = nzb+1, nzt
2779	chem_species(ilsp)%tconc_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2780	+ 5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2781	ENDDO
2782	ENDDO
2783	ENDDO
2784	ENDIF
2785	ENDIF
2786
2787	ENDDO
2788
2789	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'stop' )
2790
2791	END SUBROUTINE chem_prognostic_equations
2792
2793
2794	!------------------------------------------------------------------------------!
2795	! Description:
2796	! ------------
2797	!> Subroutine calculating prognostic equations for chemical species
2798	!> (cache-optimized).
2799	!> Routine is called separately for each chemical species over a loop from
2800	!> prognostic_equations.
2801	!------------------------------------------------------------------------------!
2802	SUBROUTINE chem_prognostic_equations_ij( i, j, i_omp_start, tn )
2803
2804
2805	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn
2806	INTEGER(iwp) :: ilsp
2807	!
2808	!-- local variables
2809
2810	INTEGER :: k
2811
2812	DO ilsp = 1, nvar
2813	!
2814	!-- Tendency-terms for chem spcs.
2815	tend(:,j,i) = 0.0_wp
2816	!
2817	!-- Advection terms
2818	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2819	IF ( ws_scheme_sca ) THEN
2820	CALL advec_s_ws( cs_advc_flags_s, &
2821	i, &
2822	j, &
2823	chem_species(ilsp)%conc, &
2824	'kc', &
2825	chem_species(ilsp)%flux_s_cs, &
2826	chem_species(ilsp)%diss_s_cs, &
2827	chem_species(ilsp)%flux_l_cs, &
2828	chem_species(ilsp)%diss_l_cs, &
2829	i_omp_start, &
2830	tn, &
2831	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
2832	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
2833	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
2834	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns, &
2835	monotonic_limiter_z )
2836	ELSE
2837	CALL advec_s_pw( i, j, chem_species(ilsp)%conc )
2838	ENDIF
2839	ELSE
2840	CALL advec_s_up( i, j, chem_species(ilsp)%conc )
2841	ENDIF
2842	!
2843	!-- Diffusion terms (the last three arguments are zero)
2844
2845	CALL diffusion_s( i, j, chem_species(ilsp)%conc, &
2846	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2847	surf_def_h(2)%cssws(ilsp,:), &
2848	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2849	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2850	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2851	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2852	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2853	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2854	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2855	!
2856	!-- Prognostic equation for chem spcs
2857	DO k = nzb+1, nzt
2858	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) + ( dt_3d * &
2859	( tsc(2) * tend(k,j,i) + &
2860	tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) ) &
2861	- tsc(5) * rdf_sc(k) &
2862	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2863	) &
2864	* MERGE( 1.0_wp, 0.0_wp, &
2865	BTEST( wall_flags_total_0(k,j,i), 0 ) &
2866	)
2867
2868	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2869	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i) !FKS6
2870	ENDIF
2871	ENDDO
2872	!
2873	!-- Calculate tendencies for the next Runge-Kutta step
2874	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2875	IF ( intermediate_timestep_count == 1 ) THEN
2876	DO k = nzb+1, nzt
2877	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2878	ENDDO
2879	ELSEIF ( intermediate_timestep_count < &
2880	intermediate_timestep_count_max ) THEN
2881	DO k = nzb+1, nzt
2882	chem_species(ilsp)%tconc_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2883	5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2884	ENDDO
2885	ENDIF
2886	ENDIF
2887
2888	ENDDO
2889
2890	END SUBROUTINE chem_prognostic_equations_ij
2891
2892
2893	!------------------------------------------------------------------------------!
2894	! Description:
2895	! ------------
2896	!> Subroutine to read restart data of chemical species
2897	!------------------------------------------------------------------------------!
2898	SUBROUTINE chem_rrd_local( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2899	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2900	nys_on_file, tmp_3d, found )
2901
2902	USE control_parameters
2903
2904
2905	CHARACTER (LEN=20) :: spc_name_av !<
2906
2907	INTEGER(iwp) :: lsp !<
2908	INTEGER(iwp) :: k !<
2909	INTEGER(iwp) :: nxlc !<
2910	INTEGER(iwp) :: nxlf !<
2911	INTEGER(iwp) :: nxl_on_file !<
2912	INTEGER(iwp) :: nxrc !<
2913	INTEGER(iwp) :: nxrf !<
2914	INTEGER(iwp) :: nxr_on_file !<
2915	INTEGER(iwp) :: nync !<
2916	INTEGER(iwp) :: nynf !<
2917	INTEGER(iwp) :: nyn_on_file !<
2918	INTEGER(iwp) :: nysc !<
2919	INTEGER(iwp) :: nysf !<
2920	INTEGER(iwp) :: nys_on_file !<
2921
2922	LOGICAL, INTENT(OUT) :: found
2923
2924	REAL(wp), DIMENSION(nzb:nzt+1,nys_on_file-nbgp:nyn_on_file+nbgp,nxl_on_file-nbgp:nxr_on_file+nbgp) :: tmp_3d !< 3D array to temp store data
2925
2926
2927	found = .FALSE.
2928
2929
2930	IF ( ALLOCATED(chem_species) ) THEN
2931
2932	DO lsp = 1, nspec
2933
2934	!< for time-averaged chemical conc.
2935	spc_name_av = TRIM( chem_species(lsp)%name )//'_av'
2936
2937	IF ( restart_string(1:length) == TRIM( chem_species(lsp)%name) ) &
2938	THEN
2939	!< read data into tmp_3d
2940	IF ( k == 1 ) READ ( 13 ) tmp_3d
2941	!< fill ..%conc in the restart run
2942	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
2943	nxlc-nbgp:nxrc+nbgp) = &
2944	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2945	found = .TRUE.
2946	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
2947	IF ( k == 1 ) READ ( 13 ) tmp_3d
2948	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
2949	nxlc-nbgp:nxrc+nbgp) = &
2950	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2951	found = .TRUE.
2952	ENDIF
2953
2954	ENDDO
2955
2956	ENDIF
2957
2958
2959	END SUBROUTINE chem_rrd_local
2960
2961
2962	!-------------------------------------------------------------------------------!
2963	!> Description:
2964	!> Calculation of horizontally averaged profiles
2965	!> This routine is called for every statistic region (sr) defined by the user,
2966	!> but at least for the region "total domain" (sr=0).
2967	!> quantities.
2968	!-------------------------------------------------------------------------------!
2969	SUBROUTINE chem_statistics( mode, sr, tn )
2970
2971
2972	USE arrays_3d
2973
2974	USE statistics
2975
2976
2977	CHARACTER (LEN=*) :: mode !<
2978
2979	INTEGER(iwp) :: i !< running index on x-axis
2980	INTEGER(iwp) :: j !< running index on y-axis
2981	INTEGER(iwp) :: k !< vertical index counter
2982	INTEGER(iwp) :: sr !< statistical region
2983	INTEGER(iwp) :: tn !< thread number
2984	INTEGER(iwp) :: lpr !< running index chem spcs
2985
2986	IF ( mode == 'profiles' ) THEN
2987	!
2988	!
2989	!-- Sample on how to calculate horizontally averaged profiles of user-
2990	!-- defined quantities. Each quantity is identified by the index
2991	!-- "pr_palm+#" where "#" is an integer starting from 1. These
2992	!-- user-profile-numbers must also be assigned to the respective strings
2993	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
2994	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
2995	!-- wpt), dim-4 = statistical region.
2996
2997	!$OMP DO
2998	DO i = nxl, nxr
2999	DO j = nys, nyn
3000	DO k = nzb, nzt+1
3001	DO lpr = 1, cs_pr_count
3002
3003	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
3004	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
3005	rmask(j,i,sr) * &
3006	MERGE( 1.0_wp, 0.0_wp, &
3007	BTEST( wall_flags_total_0(k,j,i), 22 ) )
3008	ENDDO
3009	ENDDO
3010	ENDDO
3011	ENDDO
3012	ELSEIF ( mode == 'time_series' ) THEN
3013	! @todo
3014	ENDIF
3015
3016	END SUBROUTINE chem_statistics
3017
3018
3019	!------------------------------------------------------------------------------!
3020	! Description:
3021	! ------------
3022	!> Subroutine for swapping of timelevels for chemical species
3023	!> called out from subroutine swap_timelevel
3024	!------------------------------------------------------------------------------!
3025
3026
3027	SUBROUTINE chem_swap_timelevel( level )
3028
3029
3030	INTEGER(iwp), INTENT(IN) :: level
3031	!
3032	!-- local variables
3033	INTEGER(iwp) :: lsp
3034
3035
3036	IF ( level == 0 ) THEN
3037	DO lsp=1, nvar
3038	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3039	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3040	ENDDO
3041	ELSE
3042	DO lsp=1, nvar
3043	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3044	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3045	ENDDO
3046	ENDIF
3047
3048	RETURN
3049	END SUBROUTINE chem_swap_timelevel
3050
3051
3052	!------------------------------------------------------------------------------!
3053	! Description:
3054	! ------------
3055	!> Subroutine to write restart data for chemistry model
3056	!------------------------------------------------------------------------------!
3057	SUBROUTINE chem_wrd_local
3058
3059
3060	INTEGER(iwp) :: lsp !< running index for chem spcs.
3061
3062	DO lsp = 1, nspec
3063	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
3064	WRITE ( 14 ) chem_species(lsp)%conc
3065	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
3066	WRITE ( 14 ) chem_species(lsp)%conc_av
3067	ENDDO
3068
3069	END SUBROUTINE chem_wrd_local
3070
3071
3072	!-------------------------------------------------------------------------------!
3073	! Description:
3074	! ------------
3075	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
3076	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
3077	!> considered. The deposition of particles is derived following Zhang et al.,
3078	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
3079	!>
3080	!> @TODO: Consider deposition on vertical surfaces
3081	!> @TODO: Consider overlaying horizontal surfaces
3082	!> @TODO: Consider resolved vegetation
3083	!> @TODO: Check error messages
3084	!-------------------------------------------------------------------------------!
3085	SUBROUTINE chem_depo( i, j )
3086
3087	USE control_parameters, &
3088	ONLY: dt_3d, intermediate_timestep_count, latitude, &
3089	time_since_reference_point
3090
3091	USE arrays_3d, &
3092	ONLY: dzw, rho_air_zw
3093
3094	USE palm_date_time_mod, &
3095	ONLY: get_date_time
3096
3097	USE surface_mod, &
3098	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
3099	surf_type, surf_usm_h
3100
3101	USE radiation_model_mod, &
3102	ONLY: cos_zenith
3103
3104
3105	INTEGER(iwp) :: day_of_year !< current day of the year
3106	INTEGER(iwp), INTENT(IN) :: i
3107	INTEGER(iwp), INTENT(IN) :: j
3108	INTEGER(iwp) :: k !< matching k to surface m at i,j
3109	INTEGER(iwp) :: lsp !< running index for chem spcs.
3110	INTEGER(iwp) :: luv_palm !< index of PALM LSM vegetation_type at current surface element
3111	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
3112	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
3113	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
3114	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
3115	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
3116	INTEGER(iwp) :: luv_dep !< matching DEPAC LU to luv_palm
3117	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
3118	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
3119	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
3120	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
3121	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
3122	INTEGER(iwp) :: m !< index for horizontal surfaces
3123
3124	INTEGER(iwp) :: pspec !< running index
3125	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
3126	!
3127	!-- Vegetation !< Assign PALM classes to DEPAC land use classes
3128	INTEGER(iwp) :: ind_luv_user = 0 !< ERROR as no class given in PALM
3129	INTEGER(iwp) :: ind_luv_b_soil = 1 !< assigned to ilu_desert
3130	INTEGER(iwp) :: ind_luv_mixed_crops = 2 !< assigned to ilu_arable
3131	INTEGER(iwp) :: ind_luv_s_grass = 3 !< assigned to ilu_grass
3132	INTEGER(iwp) :: ind_luv_ev_needle_trees = 4 !< assigned to ilu_coniferous_forest
3133	INTEGER(iwp) :: ind_luv_de_needle_trees = 5 !< assigned to ilu_coniferous_forest
3134	INTEGER(iwp) :: ind_luv_ev_broad_trees = 6 !< assigned to ilu_tropical_forest
3135	INTEGER(iwp) :: ind_luv_de_broad_trees = 7 !< assigned to ilu_deciduous_forest
3136	INTEGER(iwp) :: ind_luv_t_grass = 8 !< assigned to ilu_grass
3137	INTEGER(iwp) :: ind_luv_desert = 9 !< assigned to ilu_desert
3138	INTEGER(iwp) :: ind_luv_tundra = 10 !< assigned to ilu_other
3139	INTEGER(iwp) :: ind_luv_irr_crops = 11 !< assigned to ilu_arable
3140	INTEGER(iwp) :: ind_luv_semidesert = 12 !< assigned to ilu_other
3141	INTEGER(iwp) :: ind_luv_ice = 13 !< assigned to ilu_ice
3142	INTEGER(iwp) :: ind_luv_marsh = 14 !< assigned to ilu_other
3143	INTEGER(iwp) :: ind_luv_ev_shrubs = 15 !< assigned to ilu_mediterrean_scrub
3144	INTEGER(iwp) :: ind_luv_de_shrubs = 16 !< assigned to ilu_mediterrean_scrub
3145	INTEGER(iwp) :: ind_luv_mixed_forest = 17 !< assigned to ilu_coniferous_forest (ave(decid+conif))
3146	INTEGER(iwp) :: ind_luv_intrup_forest = 18 !< assigned to ilu_other (ave(other+decid))
3147	!
3148	!-- Water
3149	INTEGER(iwp) :: ind_luw_user = 0 !< ERROR as no class given in PALM
3150	INTEGER(iwp) :: ind_luw_lake = 1 !< assigned to ilu_water_inland
3151	INTEGER(iwp) :: ind_luw_river = 2 !< assigned to ilu_water_inland
3152	INTEGER(iwp) :: ind_luw_ocean = 3 !< assigned to ilu_water_sea
3153	INTEGER(iwp) :: ind_luw_pond = 4 !< assigned to ilu_water_inland
3154	INTEGER(iwp) :: ind_luw_fountain = 5 !< assigned to ilu_water_inland
3155	!
3156	!-- Pavement
3157	INTEGER(iwp) :: ind_lup_user = 0 !< ERROR as no class given in PALM
3158	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< assigned to ilu_desert
3159	INTEGER(iwp) :: ind_lup_asph = 2 !< assigned to ilu_desert
3160	INTEGER(iwp) :: ind_lup_conc = 3 !< assigned to ilu_desert
3161	INTEGER(iwp) :: ind_lup_sett = 4 !< assigned to ilu_desert
3162	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< assigned to ilu_desert
3163	INTEGER(iwp) :: ind_lup_cobblest = 6 !< assigned to ilu_desert
3164	INTEGER(iwp) :: ind_lup_metal = 7 !< assigned to ilu_desert
3165	INTEGER(iwp) :: ind_lup_wood = 8 !< assigned to ilu_desert
3166	INTEGER(iwp) :: ind_lup_gravel = 9 !< assigned to ilu_desert
3167	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< assigned to ilu_desert
3168	INTEGER(iwp) :: ind_lup_pebblest = 11 !< assigned to ilu_desert
3169	INTEGER(iwp) :: ind_lup_woodchips = 12 !< assigned to ilu_desert
3170	INTEGER(iwp) :: ind_lup_tartan = 13 !< assigned to ilu_desert
3171	INTEGER(iwp) :: ind_lup_art_turf = 14 !< assigned to ilu_desert
3172	INTEGER(iwp) :: ind_lup_clay = 15 !< assigned to ilu_desert
3173	!
3174	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
3175	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
3176	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
3177	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
3178
3179	INTEGER(iwp) :: part_type !< index for particle type (PM10 or PM25) in particle_pars
3180
3181	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
3182
3183	REAL(wp) :: dt_chem !< length of chem time step
3184	REAL(wp) :: dh !< vertical grid size
3185	REAL(wp) :: inv_dh !< inverse of vertical grid size
3186	REAL(wp) :: dt_dh !< dt_chem/dh
3187
3188	REAL(wp) :: dens !< density at layer k at i,j
3189	REAL(wp) :: r_aero_surf !< aerodynamic resistance (s/m) at current surface element
3190	REAL(wp) :: ustar_surf !< ustar at current surface element
3191	REAL(wp) :: z0h_surf !< roughness length for heat at current surface element
3192	REAL(wp) :: solar_rad !< solar radiation, direct and diffuse, at current surface element
3193	REAL(wp) :: ppm2ugm3 !< conversion factor from ppm to ug/m3
3194	REAL(wp) :: rh_surf !< relative humidity at current surface element
3195	REAL(wp) :: lai !< leaf area index at current surface element
3196	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
3197
3198	REAL(wp) :: slinnfac
3199	REAL(wp) :: visc !< Viscosity
3200	REAL(wp) :: vs !< Sedimentation velocity
3201	REAL(wp) :: vd_lu !< deposition velocity (m/s)
3202	REAL(wp) :: rs !< Sedimentaion resistance (s/m)
3203	REAL(wp) :: rb !< quasi-laminar boundary layer resistance (s/m)
3204	REAL(wp) :: rc_tot !< total canopy resistance (s/m)
3205
3206	REAL(wp) :: conc_ijk_ugm3 !< concentration at i, j, k in ug/m3
3207	REAL(wp) :: diffusivity !< diffusivity
3208
3209
3210	REAL(wp), DIMENSION(nspec) :: bud_luv !< budget for LSM vegetation type at current surface element
3211	REAL(wp), DIMENSION(nspec) :: bud_lup !< budget for LSM pavement type at current surface element
3212	REAL(wp), DIMENSION(nspec) :: bud_luw !< budget for LSM water type at current surface element
3213	REAL(wp), DIMENSION(nspec) :: bud_luu !< budget for USM walls/roofs at current surface element
3214	REAL(wp), DIMENSION(nspec) :: bud_lug !< budget for USM green surfaces at current surface element
3215	REAL(wp), DIMENSION(nspec) :: bud_lud !< budget for USM windows at current surface element
3216	REAL(wp), DIMENSION(nspec) :: bud !< overall budget at current surface element
3217	REAL(wp), DIMENSION(nspec) :: conc_ijk !< concentration at i,j,k
3218	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3), for now kept to zero for all species!
3219
3220
3221	REAL(wp) :: temp_tmp !< temperatur at i,j,k
3222	REAL(wp) :: ts !< surface temperatur in degrees celsius
3223	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
3224	!
3225	!-- Particle parameters (PM10 (1), PM25 (2))
3226	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
3227	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
3228	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
3229	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
3230	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
3231	/), (/ 3, 2 /) )
3232
3233	LOGICAL :: match_lsm !< flag indicating natural-type surface
3234	LOGICAL :: match_usm !< flag indicating urban-type surface
3235	!
3236	!-- List of names of possible tracers
3237	CHARACTER(LEN=*), PARAMETER :: pspecnames(nposp) = (/ &
3238	'NO2 ', & !< NO2
3239	'NO ', & !< NO
3240	'O3 ', & !< O3
3241	'CO ', & !< CO
3242	'form ', & !< FORM
3243	'ald ', & !< ALD
3244	'pan ', & !< PAN
3245	'mgly ', & !< MGLY
3246	'par ', & !< PAR
3247	'ole ', & !< OLE
3248	'eth ', & !< ETH
3249	'tol ', & !< TOL
3250	'cres ', & !< CRES
3251	'xyl ', & !< XYL
3252	'SO4a_f ', & !< SO4a_f
3253	'SO2 ', & !< SO2
3254	'HNO2 ', & !< HNO2
3255	'CH4 ', & !< CH4
3256	'NH3 ', & !< NH3
3257	'NO3 ', & !< NO3
3258	'OH ', & !< OH
3259	'HO2 ', & !< HO2
3260	'N2O5 ', & !< N2O5
3261	'SO4a_c ', & !< SO4a_c
3262	'NH4a_f ', & !< NH4a_f
3263	'NO3a_f ', & !< NO3a_f
3264	'NO3a_c ', & !< NO3a_c
3265	'C2O3 ', & !< C2O3
3266	'XO2 ', & !< XO2
3267	'XO2N ', & !< XO2N
3268	'cro ', & !< CRO
3269	'HNO3 ', & !< HNO3
3270	'H2O2 ', & !< H2O2
3271	'iso ', & !< ISO
3272	'ispd ', & !< ISPD
3273	'to2 ', & !< TO2
3274	'open ', & !< OPEN
3275	'terp ', & !< TERP
3276	'ec_f ', & !< EC_f
3277	'ec_c ', & !< EC_c
3278	'pom_f ', & !< POM_f
3279	'pom_c ', & !< POM_c
3280	'ppm_f ', & !< PPM_f
3281	'ppm_c ', & !< PPM_c
3282	'na_ff ', & !< Na_ff
3283	'na_f ', & !< Na_f
3284	'na_c ', & !< Na_c
3285	'na_cc ', & !< Na_cc
3286	'na_ccc ', & !< Na_ccc
3287	'dust_ff ', & !< dust_ff
3288	'dust_f ', & !< dust_f
3289	'dust_c ', & !< dust_c
3290	'dust_cc ', & !< dust_cc
3291	'dust_ccc ', & !< dust_ccc
3292	'tpm10 ', & !< tpm10
3293	'tpm25 ', & !< tpm25
3294	'tss ', & !< tss
3295	'tdust ', & !< tdust
3296	'tc ', & !< tc
3297	'tcg ', & !< tcg
3298	'tsoa ', & !< tsoa
3299	'tnmvoc ', & !< tnmvoc
3300	'SOxa ', & !< SOxa
3301	'NOya ', & !< NOya
3302	'NHxa ', & !< NHxa
3303	'NO2_obs ', & !< NO2_obs
3304	'tpm10_biascorr', & !< tpm10_biascorr
3305	'tpm25_biascorr', & !< tpm25_biascorr
3306	'O3_biascorr ' /) !< o3_biascorr
3307	!
3308	!-- tracer mole mass:
3309	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3310	xm_O * 2 + xm_N, & !< NO2
3311	xm_O + xm_N, & !< NO
3312	xm_O * 3, & !< O3
3313	xm_C + xm_O, & !< CO
3314	xm_H * 2 + xm_C + xm_O, & !< FORM
3315	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3316	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3317	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3318	xm_H * 3 + xm_C, & !< PAR
3319	xm_H * 3 + xm_C * 2, & !< OLE
3320	xm_H * 4 + xm_C * 2, & !< ETH
3321	xm_H * 8 + xm_C * 7, & !< TOL
3322	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3323	xm_H * 10 + xm_C * 8, & !< XYL
3324	xm_S + xm_O * 4, & !< SO4a_f
3325	xm_S + xm_O * 2, & !< SO2
3326	xm_H + xm_O * 2 + xm_N, & !< HNO2
3327	xm_H * 4 + xm_C, & !< CH4
3328	xm_H * 3 + xm_N, & !< NH3
3329	xm_O * 3 + xm_N, & !< NO3
3330	xm_H + xm_O, & !< OH
3331	xm_H + xm_O * 2, & !< HO2
3332	xm_O * 5 + xm_N * 2, & !< N2O5
3333	xm_S + xm_O * 4, & !< SO4a_c
3334	xm_H * 4 + xm_N, & !< NH4a_f
3335	xm_O * 3 + xm_N, & !< NO3a_f
3336	xm_O * 3 + xm_N, & !< NO3a_c
3337	xm_C * 2 + xm_O * 3, & !< C2O3
3338	xm_dummy, & !< XO2
3339	xm_dummy, & !< XO2N
3340	xm_dummy, & !< CRO
3341	xm_H + xm_O * 3 + xm_N, & !< HNO3
3342	xm_H * 2 + xm_O * 2, & !< H2O2
3343	xm_H * 8 + xm_C * 5, & !< ISO
3344	xm_dummy, & !< ISPD
3345	xm_dummy, & !< TO2
3346	xm_dummy, & !< OPEN
3347	xm_H * 16 + xm_C * 10, & !< TERP
3348	xm_dummy, & !< EC_f
3349	xm_dummy, & !< EC_c
3350	xm_dummy, & !< POM_f
3351	xm_dummy, & !< POM_c
3352	xm_dummy, & !< PPM_f
3353	xm_dummy, & !< PPM_c
3354	xm_Na, & !< Na_ff
3355	xm_Na, & !< Na_f
3356	xm_Na, & !< Na_c
3357	xm_Na, & !< Na_cc
3358	xm_Na, & !< Na_ccc
3359	xm_dummy, & !< dust_ff
3360	xm_dummy, & !< dust_f
3361	xm_dummy, & !< dust_c
3362	xm_dummy, & !< dust_cc
3363	xm_dummy, & !< dust_ccc
3364	xm_dummy, & !< tpm10
3365	xm_dummy, & !< tpm25
3366	xm_dummy, & !< tss
3367	xm_dummy, & !< tdust
3368	xm_dummy, & !< tc
3369	xm_dummy, & !< tcg
3370	xm_dummy, & !< tsoa
3371	xm_dummy, & !< tnmvoc
3372	xm_dummy, & !< SOxa
3373	xm_dummy, & !< NOya
3374	xm_dummy, & !< NHxa
3375	xm_O * 2 + xm_N, & !< NO2_obs
3376	xm_dummy, & !< tpm10_biascorr
3377	xm_dummy, & !< tpm25_biascorr
3378	xm_O * 3 /) !< o3_biascorr
3379	!
3380	!-- Get current day of the year
3381	CALL get_date_time( time_since_reference_point, day_of_year = day_of_year )
3382	!
3383	!-- Initialize surface element m
3384	m = 0
3385	k = 0
3386	!
3387	!-- LSM or USM surface present at i,j:
3388	!-- Default surfaces are NOT considered for deposition
3389	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3390	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3391	!
3392	!--For LSM surfaces
3393
3394	IF ( match_lsm ) THEN
3395	!
3396	!-- Get surface element information at i,j:
3397	m = surf_lsm_h%start_index(j,i)
3398	k = surf_lsm_h%k(m)
3399	!
3400	!-- Get needed variables for surface element m
3401	ustar_surf = surf_lsm_h%us(m)
3402	z0h_surf = surf_lsm_h%z0h(m)
3403	r_aero_surf = surf_lsm_h%r_a(m)
3404	solar_rad = surf_lsm_h%rad_sw_dir(m) + surf_lsm_h%rad_sw_dif(m)
3405
3406	lai = surf_lsm_h%lai(m)
3407	sai = lai + 1
3408	!
3409	!-- For small grid spacing neglect R_a
3410	IF ( dzw(k) <= 1.0 ) THEN
3411	r_aero_surf = 0.0_wp
3412	ENDIF
3413	!
3414	!-- Initialize lu's
3415	luv_palm = 0
3416	luv_dep = 0
3417	lup_palm = 0
3418	lup_dep = 0
3419	luw_palm = 0
3420	luw_dep = 0
3421	!
3422	!-- Initialize budgets
3423	bud_luv = 0.0_wp
3424	bud_lup = 0.0_wp
3425	bud_luw = 0.0_wp
3426	!
3427	!-- Get land use for i,j and assign to DEPAC lu
3428	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3429	luv_palm = surf_lsm_h%vegetation_type(m)
3430	IF ( luv_palm == ind_luv_user ) THEN
3431	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3432	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3433	ELSEIF ( luv_palm == ind_luv_b_soil ) THEN
3434	luv_dep = 9
3435	ELSEIF ( luv_palm == ind_luv_mixed_crops ) THEN
3436	luv_dep = 2
3437	ELSEIF ( luv_palm == ind_luv_s_grass ) THEN
3438	luv_dep = 1
3439	ELSEIF ( luv_palm == ind_luv_ev_needle_trees ) THEN
3440	luv_dep = 4
3441	ELSEIF ( luv_palm == ind_luv_de_needle_trees ) THEN
3442	luv_dep = 4
3443	ELSEIF ( luv_palm == ind_luv_ev_broad_trees ) THEN
3444	luv_dep = 12
3445	ELSEIF ( luv_palm == ind_luv_de_broad_trees ) THEN
3446	luv_dep = 5
3447	ELSEIF ( luv_palm == ind_luv_t_grass ) THEN
3448	luv_dep = 1
3449	ELSEIF ( luv_palm == ind_luv_desert ) THEN
3450	luv_dep = 9
3451	ELSEIF ( luv_palm == ind_luv_tundra ) THEN
3452	luv_dep = 8
3453	ELSEIF ( luv_palm == ind_luv_irr_crops ) THEN
3454	luv_dep = 2
3455	ELSEIF ( luv_palm == ind_luv_semidesert ) THEN
3456	luv_dep = 8
3457	ELSEIF ( luv_palm == ind_luv_ice ) THEN
3458	luv_dep = 10
3459	ELSEIF ( luv_palm == ind_luv_marsh ) THEN
3460	luv_dep = 8
3461	ELSEIF ( luv_palm == ind_luv_ev_shrubs ) THEN
3462	luv_dep = 14
3463	ELSEIF ( luv_palm == ind_luv_de_shrubs ) THEN
3464	luv_dep = 14
3465	ELSEIF ( luv_palm == ind_luv_mixed_forest ) THEN
3466	luv_dep = 4
3467	ELSEIF ( luv_palm == ind_luv_intrup_forest ) THEN
3468	luv_dep = 8
3469	ENDIF
3470	ENDIF
3471
3472	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3473	lup_palm = surf_lsm_h%pavement_type(m)
3474	IF ( lup_palm == ind_lup_user ) THEN
3475	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3476	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3477	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3478	lup_dep = 9
3479	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3480	lup_dep = 9
3481	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3482	lup_dep = 9
3483	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3484	lup_dep = 9
3485	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3486	lup_dep = 9
3487	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3488	lup_dep = 9
3489	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3490	lup_dep = 9
3491	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3492	lup_dep = 9
3493	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3494	lup_dep = 9
3495	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3496	lup_dep = 9
3497	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3498	lup_dep = 9
3499	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3500	lup_dep = 9
3501	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3502	lup_dep = 9
3503	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3504	lup_dep = 9
3505	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3506	lup_dep = 9
3507	ENDIF
3508	ENDIF
3509
3510	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3511	luw_palm = surf_lsm_h%water_type(m)
3512	IF ( luw_palm == ind_luw_user ) THEN
3513	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3514	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3515	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3516	luw_dep = 13
3517	ELSEIF ( luw_palm == ind_luw_river ) THEN
3518	luw_dep = 13
3519	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3520	luw_dep = 6
3521	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3522	luw_dep = 13
3523	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3524	luw_dep = 13
3525	ENDIF
3526	ENDIF
3527	!
3528	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3529	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3530	nwet = 1
3531	ELSE
3532	nwet = 0
3533	ENDIF
3534	!
3535	!-- Compute length of time step
3536	IF ( call_chem_at_all_substeps ) THEN
3537	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3538	ELSE
3539	dt_chem = dt_3d
3540	ENDIF
3541
3542	dh = dzw(k)
3543	inv_dh = 1.0_wp / dh
3544	dt_dh = dt_chem/dh
3545	!
3546	!-- Concentration at i,j,k
3547	DO lsp = 1, nspec
3548	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
3549	ENDDO
3550
3551	!-- Temperature at i,j,k
3552	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3553
3554	ts = temp_tmp - 273.15 !< in degrees celcius
3555	!
3556	!-- Viscosity of air
3557	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
3558	!
3559	!-- Air density at k
3560	dens = rho_air_zw(k)
3561	!
3562	!-- Calculate relative humidity from specific humidity for DEPAC
3563	qv_tmp = MAX(q(k,j,i),0.0_wp)
3564	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
3565	!
3566	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3567	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3568	!
3569	!-- Vegetation
3570	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3571
3572	!
3573	!-- No vegetation on bare soil, desert or ice:
3574	IF ( ( luv_palm == ind_luv_b_soil ) .OR. &
3575	( luv_palm == ind_luv_desert ) .OR. &
3576	( luv_palm == ind_luv_ice ) ) THEN
3577
3578	lai = 0.0_wp
3579	sai = 0.0_wp
3580
3581	ENDIF
3582
3583	slinnfac = 1.0_wp
3584	!
3585	!-- Get deposition velocity vd
3586	DO lsp = 1, nvar
3587	!
3588	!-- Initialize
3589	vs = 0.0_wp
3590	vd_lu = 0.0_wp
3591	rs = 0.0_wp
3592	rb = 0.0_wp
3593	rc_tot = 0.0_wp
3594	IF ( spc_names(lsp) == 'PM10' ) THEN
3595	part_type = 1
3596	!
3597	!-- Sedimentation velocity
3598	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3599	particle_pars(ind_p_size, part_type), &
3600	particle_pars(ind_p_slip, part_type), &
3601	visc)
3602
3603	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3604	vs, &
3605	particle_pars(ind_p_size, part_type), &
3606	particle_pars(ind_p_slip, part_type), &
3607	nwet, temp_tmp, dens, visc, &
3608	luv_dep, &
3609	r_aero_surf, ustar_surf )
3610
3611	bud_luv(lsp) = - conc_ijk(lsp) * &
3612	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3613
3614
3615	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3616	part_type = 2
3617	!
3618	!-- Sedimentation velocity
3619	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3620	particle_pars(ind_p_size, part_type), &
3621	particle_pars(ind_p_slip, part_type), &
3622	visc)
3623
3624	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3625	vs, &
3626	particle_pars(ind_p_size, part_type), &
3627	particle_pars(ind_p_slip, part_type), &
3628	nwet, temp_tmp, dens, visc, &
3629	luv_dep , &
3630	r_aero_surf, ustar_surf )
3631
3632	bud_luv(lsp) = - conc_ijk(lsp) * &
3633	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3634
3635	ELSE !< GASES
3636	!
3637	!-- Read spc_name of current species for gas parameter
3638	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3639	i_pspec = 0
3640	DO pspec = 1, nposp
3641	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3642	i_pspec = pspec
3643	END IF
3644	ENDDO
3645
3646	ELSE
3647	!
3648	!-- For now species not deposited
3649	CYCLE
3650	ENDIF
3651	!
3652	!-- Factor used for conversion from ppb to ug/m3 :
3653	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3654	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3655	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3656	!-- thus:
3657	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3658	!-- Use density at k:
3659
3660	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3661	!
3662	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3663	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3664	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3665	!
3666	!-- Diffusivity for DEPAC relevant gases
3667	!-- Use default value
3668	diffusivity = 0.11e-4
3669	!
3670	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3671	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3672	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3673	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3674	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3675	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3676	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3677	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3678	!
3679	!-- Get quasi-laminar boundary layer resistance rb:
3680	CALL get_rb_cell( (luv_dep == ilu_water_sea) .OR. (luv_dep == ilu_water_inland), &
3681	z0h_surf, ustar_surf, diffusivity, &
3682	rb )
3683	!
3684	!-- Get rc_tot
3685	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, solar_rad, cos_zenith, &
3686	rh_surf, lai, sai, nwet, luv_dep, 2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3687	r_aero_surf , rb )
3688	!
3689	!-- Calculate budget
3690	IF ( rc_tot <= 0.0 ) THEN
3691
3692	bud_luv(lsp) = 0.0_wp
3693
3694	ELSE
3695
3696	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3697
3698	bud_luv(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3699	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3700	ENDIF
3701
3702	ENDIF
3703	ENDDO
3704	ENDIF
3705	!
3706	!-- Pavement
3707	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3708	!
3709	!-- No vegetation on pavements:
3710	lai = 0.0_wp
3711	sai = 0.0_wp
3712
3713	slinnfac = 1.0_wp
3714	!
3715	!-- Get vd
3716	DO lsp = 1, nvar
3717	!
3718	!-- Initialize
3719	vs = 0.0_wp
3720	vd_lu = 0.0_wp
3721	rs = 0.0_wp
3722	rb = 0.0_wp
3723	rc_tot = 0.0_wp
3724	IF ( spc_names(lsp) == 'PM10' ) THEN
3725	part_type = 1
3726	!
3727	!-- Sedimentation velocity:
3728	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3729	particle_pars(ind_p_size, part_type), &
3730	particle_pars(ind_p_slip, part_type), &
3731	visc)
3732
3733	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3734	vs, &
3735	particle_pars(ind_p_size, part_type), &
3736	particle_pars(ind_p_slip, part_type), &
3737	nwet, temp_tmp, dens, visc, &
3738	lup_dep, &
3739	r_aero_surf, ustar_surf )
3740
3741	bud_lup(lsp) = - conc_ijk(lsp) * &
3742	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3743
3744
3745	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3746	part_type = 2
3747	!
3748	!-- Sedimentation velocity:
3749	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3750	particle_pars(ind_p_size, part_type), &
3751	particle_pars(ind_p_slip, part_type), &
3752	visc)
3753
3754	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3755	vs, &
3756	particle_pars(ind_p_size, part_type), &
3757	particle_pars(ind_p_slip, part_type), &
3758	nwet, temp_tmp, dens, visc, &
3759	lup_dep, &
3760	r_aero_surf, ustar_surf )
3761
3762	bud_lup(lsp) = - conc_ijk(lsp) * &
3763	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3764
3765	ELSE !<GASES
3766	!
3767	!-- Read spc_name of current species for gas parameter
3768
3769	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3770	i_pspec = 0
3771	DO pspec = 1, nposp
3772	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3773	i_pspec = pspec
3774	END IF
3775	ENDDO
3776
3777	ELSE
3778	!
3779	!-- For now species not deposited
3780	CYCLE
3781	ENDIF
3782	!
3783	!-- Factor used for conversion from ppb to ug/m3 :
3784	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3785	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3786	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3787	!-- thus:
3788	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3789	!-- Use density at lowest layer:
3790
3791	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3792	!
3793	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3794	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3795	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3796	!
3797	!-- Diffusivity for DEPAC relevant gases
3798	!-- Use default value
3799	diffusivity = 0.11e-4
3800	!
3801	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3802	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3803	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3804	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3805	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3806	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3807	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3808	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3809	!
3810	!-- Get quasi-laminar boundary layer resistance rb:
3811	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3812	z0h_surf, ustar_surf, diffusivity, rb )
3813	!
3814	!-- Get rc_tot
3815	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3816	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lup_dep, 2, &
3817	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3818	r_aero_surf , rb )
3819	!
3820	!-- Calculate budget
3821	IF ( rc_tot <= 0.0 ) THEN
3822	bud_lup(lsp) = 0.0_wp
3823	ELSE
3824	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3825	bud_lup(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3826	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3827	ENDIF
3828
3829	ENDIF
3830	ENDDO
3831	ENDIF
3832	!
3833	!-- Water
3834	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3835	!
3836	!-- No vegetation on water:
3837	lai = 0.0_wp
3838	sai = 0.0_wp
3839	slinnfac = 1.0_wp
3840	!
3841	!-- Get vd
3842	DO lsp = 1, nvar
3843	!
3844	!-- Initialize
3845	vs = 0.0_wp
3846	vd_lu = 0.0_wp
3847	rs = 0.0_wp
3848	rb = 0.0_wp
3849	rc_tot = 0.0_wp
3850	IF ( spc_names(lsp) == 'PM10' ) THEN
3851	part_type = 1
3852	!
3853	!-- Sedimentation velocity:
3854	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3855	particle_pars(ind_p_size, part_type), &
3856	particle_pars(ind_p_slip, part_type), &
3857	visc)
3858
3859	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3860	vs, &
3861	particle_pars(ind_p_size, part_type), &
3862	particle_pars(ind_p_slip, part_type), &
3863	nwet, temp_tmp, dens, visc, &
3864	luw_dep, &
3865	r_aero_surf, ustar_surf )
3866
3867	bud_luw(lsp) = - conc_ijk(lsp) * &
3868	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3869
3870	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3871	part_type = 2
3872	!
3873	!-- Sedimentation velocity:
3874	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3875	particle_pars(ind_p_size, part_type), &
3876	particle_pars(ind_p_slip, part_type), &
3877	visc)
3878
3879	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3880	vs, &
3881	particle_pars(ind_p_size, part_type), &
3882	particle_pars(ind_p_slip, part_type), &
3883	nwet, temp_tmp, dens, visc, &
3884	luw_dep, &
3885	r_aero_surf, ustar_surf )
3886
3887	bud_luw(lsp) = - conc_ijk(lsp) * &
3888	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3889
3890	ELSE !<GASES
3891	!
3892	!-- Read spc_name of current species for gas PARAMETER
3893
3894	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3895	i_pspec = 0
3896	DO pspec = 1, nposp
3897	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3898	i_pspec = pspec
3899	END IF
3900	ENDDO
3901
3902	ELSE
3903	!
3904	!-- For now species not deposited
3905	CYCLE
3906	ENDIF
3907	!
3908	!-- Factor used for conversion from ppb to ug/m3 :
3909	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3910	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3911	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3912	!-- thus:
3913	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3914	!-- Use density at lowest layer:
3915
3916	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3917	!
3918	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3919	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3920	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3921	!
3922	!-- Diffusivity for DEPAC relevant gases
3923	!-- Use default value
3924	diffusivity = 0.11e-4
3925	!
3926	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3927	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3928	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3929	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3930	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3931	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3932	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3933	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3934	!
3935	!-- Get quasi-laminar boundary layer resistance rb:
3936	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3937	z0h_surf, ustar_surf, diffusivity, rb )
3938
3939	!-- Get rc_tot
3940	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3941	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luw_dep, 2, &
3942	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3943	r_aero_surf , rb )
3944	!
3945	!-- Calculate budget
3946	IF ( rc_tot <= 0.0 ) THEN
3947
3948	bud_luw(lsp) = 0.0_wp
3949
3950	ELSE
3951
3952	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3953
3954	bud_luw(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3955	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3956	ENDIF
3957
3958	ENDIF
3959	ENDDO
3960	ENDIF
3961
3962
3963	bud = 0.0_wp
3964	!
3965	!-- Calculate overall budget for surface m and adapt concentration
3966	DO lsp = 1, nspec
3967
3968	bud(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_luv(lsp) + &
3969	surf_lsm_h%frac(ind_pav_green,m) * bud_lup(lsp) + &
3970	surf_lsm_h%frac(ind_wat_win,m) * bud_luw(lsp)
3971	!
3972	!-- Compute new concentration:
3973	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
3974
3975	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, conc_ijk(lsp))
3976
3977	ENDDO
3978
3979	ENDIF
3980	!
3981	!-- For USM surfaces
3982
3983	IF ( match_usm ) THEN
3984	!
3985	!-- Get surface element information at i,j:
3986	m = surf_usm_h%start_index(j,i)
3987	k = surf_usm_h%k(m)
3988	!
3989	!-- Get needed variables for surface element m
3990	ustar_surf = surf_usm_h%us(m)
3991	z0h_surf = surf_usm_h%z0h(m)
3992	r_aero_surf = surf_usm_h%r_a(m)
3993	solar_rad = surf_usm_h%rad_sw_dir(m) + surf_usm_h%rad_sw_dif(m)
3994	lai = surf_usm_h%lai(m)
3995	sai = lai + 1
3996	!
3997	!-- For small grid spacing neglect R_a
3998	IF ( dzw(k) <= 1.0 ) THEN
3999	r_aero_surf = 0.0_wp
4000	ENDIF
4001	!
4002	!-- Initialize lu's
4003	luu_palm = 0
4004	luu_dep = 0
4005	lug_palm = 0
4006	lug_dep = 0
4007	lud_palm = 0
4008	lud_dep = 0
4009	!
4010	!-- Initialize budgets
4011	bud_luu = 0.0_wp
4012	bud_lug = 0.0_wp
4013	bud_lud = 0.0_wp
4014	!
4015	!-- Get land use for i,j and assign to DEPAC lu
4016	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4017	!
4018	!-- For green urban surfaces (e.g. green roofs
4019	!-- assume LU short grass
4020	lug_palm = ind_luv_s_grass
4021	IF ( lug_palm == ind_luv_user ) THEN
4022	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
4023	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
4024	ELSEIF ( lug_palm == ind_luv_b_soil ) THEN
4025	lug_dep = 9
4026	ELSEIF ( lug_palm == ind_luv_mixed_crops ) THEN
4027	lug_dep = 2
4028	ELSEIF ( lug_palm == ind_luv_s_grass ) THEN
4029	lug_dep = 1
4030	ELSEIF ( lug_palm == ind_luv_ev_needle_trees ) THEN
4031	lug_dep = 4
4032	ELSEIF ( lug_palm == ind_luv_de_needle_trees ) THEN
4033	lug_dep = 4
4034	ELSEIF ( lug_palm == ind_luv_ev_broad_trees ) THEN
4035	lug_dep = 12
4036	ELSEIF ( lug_palm == ind_luv_de_broad_trees ) THEN
4037	lug_dep = 5
4038	ELSEIF ( lug_palm == ind_luv_t_grass ) THEN
4039	lug_dep = 1
4040	ELSEIF ( lug_palm == ind_luv_desert ) THEN
4041	lug_dep = 9
4042	ELSEIF ( lug_palm == ind_luv_tundra ) THEN
4043	lug_dep = 8
4044	ELSEIF ( lug_palm == ind_luv_irr_crops ) THEN
4045	lug_dep = 2
4046	ELSEIF ( lug_palm == ind_luv_semidesert ) THEN
4047	lug_dep = 8
4048	ELSEIF ( lug_palm == ind_luv_ice ) THEN
4049	lug_dep = 10
4050	ELSEIF ( lug_palm == ind_luv_marsh ) THEN
4051	lug_dep = 8
4052	ELSEIF ( lug_palm == ind_luv_ev_shrubs ) THEN
4053	lug_dep = 14
4054	ELSEIF ( lug_palm == ind_luv_de_shrubs ) THEN
4055	lug_dep = 14
4056	ELSEIF ( lug_palm == ind_luv_mixed_forest ) THEN
4057	lug_dep = 4
4058	ELSEIF ( lug_palm == ind_luv_intrup_forest ) THEN
4059	lug_dep = 8
4060	ENDIF
4061	ENDIF
4062
4063	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4064	!
4065	!-- For walls in USM assume concrete walls/roofs,
4066	!-- assumed LU class desert as also assumed for
4067	!-- pavements in LSM
4068	luu_palm = ind_lup_conc
4069	IF ( luu_palm == ind_lup_user ) THEN
4070	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4071	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
4072	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
4073	luu_dep = 9
4074	ELSEIF ( luu_palm == ind_lup_asph ) THEN
4075	luu_dep = 9
4076	ELSEIF ( luu_palm == ind_lup_conc ) THEN
4077	luu_dep = 9
4078	ELSEIF ( luu_palm == ind_lup_sett ) THEN
4079	luu_dep = 9
4080	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
4081	luu_dep = 9
4082	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
4083	luu_dep = 9
4084	ELSEIF ( luu_palm == ind_lup_metal ) THEN
4085	luu_dep = 9
4086	ELSEIF ( luu_palm == ind_lup_wood ) THEN
4087	luu_dep = 9
4088	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
4089	luu_dep = 9
4090	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
4091	luu_dep = 9
4092	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
4093	luu_dep = 9
4094	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
4095	luu_dep = 9
4096	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
4097	luu_dep = 9
4098	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
4099	luu_dep = 9
4100	ELSEIF ( luu_palm == ind_lup_clay ) THEN
4101	luu_dep = 9
4102	ENDIF
4103	ENDIF
4104
4105	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4106	!
4107	!-- For windows in USM assume metal as this is
4108	!-- as close as we get, assumed LU class desert
4109	!-- as also assumed for pavements in LSM
4110	lud_palm = ind_lup_metal
4111	IF ( lud_palm == ind_lup_user ) THEN
4112	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4113	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
4114	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
4115	lud_dep = 9
4116	ELSEIF ( lud_palm == ind_lup_asph ) THEN
4117	lud_dep = 9
4118	ELSEIF ( lud_palm == ind_lup_conc ) THEN
4119	lud_dep = 9
4120	ELSEIF ( lud_palm == ind_lup_sett ) THEN
4121	lud_dep = 9
4122	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
4123	lud_dep = 9
4124	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
4125	lud_dep = 9
4126	ELSEIF ( lud_palm == ind_lup_metal ) THEN
4127	lud_dep = 9
4128	ELSEIF ( lud_palm == ind_lup_wood ) THEN
4129	lud_dep = 9
4130	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
4131	lud_dep = 9
4132	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
4133	lud_dep = 9
4134	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
4135	lud_dep = 9
4136	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
4137	lud_dep = 9
4138	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
4139	lud_dep = 9
4140	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
4141	lud_dep = 9
4142	ELSEIF ( lud_palm == ind_lup_clay ) THEN
4143	lud_dep = 9
4144	ENDIF
4145	ENDIF
4146	!
4147	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
4148	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
4149	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
4150	! nwet = 1
4151	!ELSE
4152	nwet = 0
4153	!ENDIF
4154	!
4155	!-- Compute length of time step
4156	IF ( call_chem_at_all_substeps ) THEN
4157	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
4158	ELSE
4159	dt_chem = dt_3d
4160	ENDIF
4161
4162	dh = dzw(k)
4163	inv_dh = 1.0_wp / dh
4164	dt_dh = dt_chem/dh
4165	!
4166	!-- Concentration at i,j,k
4167	DO lsp = 1, nspec
4168	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
4169	ENDDO
4170	!
4171	!-- Temperature at i,j,k
4172	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
4173
4174	ts = temp_tmp - 273.15 !< in degrees celcius
4175	!
4176	!-- Viscosity of air
4177	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
4178	!
4179	!-- Air density at k
4180	dens = rho_air_zw(k)
4181	!
4182	!-- Calculate relative humidity from specific humidity for DEPAC
4183	qv_tmp = MAX(q(k,j,i),0.0_wp)
4184	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
4185	!
4186	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
4187	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
4188	!
4189	!-- Walls/roofs
4190	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4191	!
4192	!-- No vegetation on non-green walls:
4193	lai = 0.0_wp
4194	sai = 0.0_wp
4195
4196	slinnfac = 1.0_wp
4197	!
4198	!-- Get vd
4199	DO lsp = 1, nvar
4200	!
4201	!-- Initialize
4202	vs = 0.0_wp
4203	vd_lu = 0.0_wp
4204	rs = 0.0_wp
4205	rb = 0.0_wp
4206	rc_tot = 0.0_wp
4207	IF (spc_names(lsp) == 'PM10' ) THEN
4208	part_type = 1
4209	!
4210	!-- Sedimentation velocity
4211	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4212	particle_pars(ind_p_size, part_type), &
4213	particle_pars(ind_p_slip, part_type), &
4214	visc)
4215
4216	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4217	vs, &
4218	particle_pars(ind_p_size, part_type), &
4219	particle_pars(ind_p_slip, part_type), &
4220	nwet, temp_tmp, dens, visc, &
4221	luu_dep, &
4222	r_aero_surf, ustar_surf )
4223
4224	bud_luu(lsp) = - conc_ijk(lsp) * &
4225	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4226
4227	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4228	part_type = 2
4229	!
4230	!-- Sedimentation velocity
4231	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4232	particle_pars(ind_p_size, part_type), &
4233	particle_pars(ind_p_slip, part_type), &
4234	visc)
4235
4236	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4237	vs, &
4238	particle_pars(ind_p_size, part_type), &
4239	particle_pars(ind_p_slip, part_type), &
4240	nwet, temp_tmp, dens, visc, &
4241	luu_dep , &
4242	r_aero_surf, ustar_surf )
4243
4244	bud_luu(lsp) = - conc_ijk(lsp) * &
4245	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4246
4247	ELSE !< GASES
4248	!
4249	!-- Read spc_name of current species for gas parameter
4250
4251	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4252	i_pspec = 0
4253	DO pspec = 1, nposp
4254	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4255	i_pspec = pspec
4256	END IF
4257	ENDDO
4258	ELSE
4259	!
4260	!-- For now species not deposited
4261	CYCLE
4262	ENDIF
4263	!
4264	!-- Factor used for conversion from ppb to ug/m3 :
4265	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4266	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4267	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4268	!-- thus:
4269	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4270	!-- Use density at k:
4271
4272	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4273
4274	!
4275	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4276	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4277	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4278	!
4279	!-- Diffusivity for DEPAC relevant gases
4280	!-- Use default value
4281	diffusivity = 0.11e-4
4282	!
4283	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4284	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4285	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4286	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4287	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4288	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4289	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4290	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4291	!
4292	!-- Get quasi-laminar boundary layer resistance rb:
4293	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
4294	z0h_surf, ustar_surf, diffusivity, &
4295	rb )
4296	!
4297	!-- Get rc_tot
4298	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4299	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luu_dep, 2, &
4300	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4301	r_aero_surf, rb )
4302	!
4303	!-- Calculate budget
4304	IF ( rc_tot <= 0.0 ) THEN
4305
4306	bud_luu(lsp) = 0.0_wp
4307
4308	ELSE
4309
4310	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4311
4312	bud_luu(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4313	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4314	ENDIF
4315
4316	ENDIF
4317	ENDDO
4318	ENDIF
4319	!
4320	!-- Green usm surfaces
4321	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4322
4323	!
4324	!-- No vegetation on bare soil, desert or ice:
4325	IF ( ( lug_palm == ind_luv_b_soil ) .OR. &
4326	( lug_palm == ind_luv_desert ) .OR. &
4327	( lug_palm == ind_luv_ice ) ) THEN
4328
4329	lai = 0.0_wp
4330	sai = 0.0_wp
4331
4332	ENDIF
4333
4334
4335	slinnfac = 1.0_wp
4336	!
4337	!-- Get vd
4338	DO lsp = 1, nvar
4339	!
4340	!-- Initialize
4341	vs = 0.0_wp
4342	vd_lu = 0.0_wp
4343	rs = 0.0_wp
4344	rb = 0.0_wp
4345	rc_tot = 0.0_wp
4346	IF ( spc_names(lsp) == 'PM10' ) THEN
4347	part_type = 1
4348	!
4349	!-- Sedimentation velocity
4350	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4351	particle_pars(ind_p_size, part_type), &
4352	particle_pars(ind_p_slip, part_type), &
4353	visc)
4354
4355	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4356	vs, &
4357	particle_pars(ind_p_size, part_type), &
4358	particle_pars(ind_p_slip, part_type), &
4359	nwet, temp_tmp, dens, visc, &
4360	lug_dep, &
4361	r_aero_surf, ustar_surf )
4362
4363	bud_lug(lsp) = - conc_ijk(lsp) * &
4364	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4365
4366	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4367	part_type = 2
4368	!
4369	!-- Sedimentation velocity
4370	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4371	particle_pars(ind_p_size, part_type), &
4372	particle_pars(ind_p_slip, part_type), &
4373	visc)
4374
4375	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4376	vs, &
4377	particle_pars(ind_p_size, part_type), &
4378	particle_pars(ind_p_slip, part_type), &
4379	nwet, temp_tmp, dens, visc, &
4380	lug_dep, &
4381	r_aero_surf, ustar_surf )
4382
4383	bud_lug(lsp) = - conc_ijk(lsp) * &
4384	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4385
4386	ELSE !< GASES
4387	!
4388	!-- Read spc_name of current species for gas parameter
4389
4390	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4391	i_pspec = 0
4392	DO pspec = 1, nposp
4393	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4394	i_pspec = pspec
4395	END IF
4396	ENDDO
4397	ELSE
4398	!
4399	!-- For now species not deposited
4400	CYCLE
4401	ENDIF
4402	!
4403	!-- Factor used for conversion from ppb to ug/m3 :
4404	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4405	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4406	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4407	!-- thus:
4408	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4409	!-- Use density at k:
4410
4411	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4412	!
4413	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4414	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4415	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4416	!
4417	!-- Diffusivity for DEPAC relevant gases
4418	!-- Use default value
4419	diffusivity = 0.11e-4
4420	!
4421	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4422	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4423	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4424	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4425	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4426	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4427	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4428	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4429	!
4430	!-- Get quasi-laminar boundary layer resistance rb:
4431	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4432	z0h_surf, ustar_surf, diffusivity, &
4433	rb )
4434	!
4435	!-- Get rc_tot
4436	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4437	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lug_dep, 2, &
4438	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4439	r_aero_surf , rb )
4440	!
4441	!-- Calculate budget
4442	IF ( rc_tot <= 0.0 ) THEN
4443
4444	bud_lug(lsp) = 0.0_wp
4445
4446	ELSE
4447
4448	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4449
4450	bud_lug(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4451	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4452	ENDIF
4453
4454	ENDIF
4455	ENDDO
4456	ENDIF
4457	!
4458	!-- Windows
4459	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4460	!
4461	!-- No vegetation on windows:
4462	lai = 0.0_wp
4463	sai = 0.0_wp
4464
4465	slinnfac = 1.0_wp
4466	!
4467	!-- Get vd
4468	DO lsp = 1, nvar
4469	!
4470	!-- Initialize
4471	vs = 0.0_wp
4472	vd_lu = 0.0_wp
4473	rs = 0.0_wp
4474	rb = 0.0_wp
4475	rc_tot = 0.0_wp
4476	IF ( spc_names(lsp) == 'PM10' ) THEN
4477	part_type = 1
4478	!
4479	!-- Sedimentation velocity
4480	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4481	particle_pars(ind_p_size, part_type), &
4482	particle_pars(ind_p_slip, part_type), &
4483	visc)
4484
4485	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4486	particle_pars(ind_p_size, part_type), &
4487	particle_pars(ind_p_slip, part_type), &
4488	nwet, temp_tmp, dens, visc, &
4489	lud_dep, r_aero_surf, ustar_surf )
4490
4491	bud_lud(lsp) = - conc_ijk(lsp) * &
4492	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4493
4494	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4495	part_type = 2
4496	!
4497	!-- Sedimentation velocity
4498	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4499	particle_pars(ind_p_size, part_type), &
4500	particle_pars(ind_p_slip, part_type), &
4501	visc)
4502
4503	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4504	particle_pars(ind_p_size, part_type), &
4505	particle_pars(ind_p_slip, part_type), &
4506	nwet, temp_tmp, dens, visc, &
4507	lud_dep, &
4508	r_aero_surf, ustar_surf )
4509
4510	bud_lud(lsp) = - conc_ijk(lsp) * &
4511	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4512
4513	ELSE !< GASES
4514	!
4515	!-- Read spc_name of current species for gas PARAMETER
4516
4517	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4518	i_pspec = 0
4519	DO pspec = 1, nposp
4520	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4521	i_pspec = pspec
4522	END IF
4523	ENDDO
4524	ELSE
4525	!
4526	!-- For now species not deposited
4527	CYCLE
4528	ENDIF
4529	!
4530	!-- Factor used for conversion from ppb to ug/m3 :
4531	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4532	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4533	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4534	!-- thus:
4535	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4536	!-- Use density at k:
4537
4538	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4539	!
4540	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4541	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4542	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4543	!
4544	!-- Diffusivity for DEPAC relevant gases
4545	!-- Use default value
4546	diffusivity = 0.11e-4
4547	!
4548	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4549	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4550	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4551	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4552	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4553	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4554	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4555	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4556	!
4557	!-- Get quasi-laminar boundary layer resistance rb:
4558	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4559	z0h_surf, ustar_surf, diffusivity, rb )
4560	!
4561	!-- Get rc_tot
4562	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4563	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lud_dep, 2, &
4564	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4565	r_aero_surf , rb )
4566	!
4567	!-- Calculate budget
4568	IF ( rc_tot <= 0.0 ) THEN
4569
4570	bud_lud(lsp) = 0.0_wp
4571
4572	ELSE
4573
4574	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4575
4576	bud_lud(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4577	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4578	ENDIF
4579
4580	ENDIF
4581	ENDDO
4582	ENDIF
4583
4584
4585	bud = 0.0_wp
4586	!
4587	!-- Calculate overall budget for surface m and adapt concentration
4588	DO lsp = 1, nspec
4589
4590
4591	bud(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_luu(lsp) + &
4592	surf_usm_h%frac(ind_pav_green,m) * bud_lug(lsp) + &
4593	surf_usm_h%frac(ind_wat_win,m) * bud_lud(lsp)
4594	!
4595	!-- Compute new concentration
4596	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4597
4598	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4599
4600	ENDDO
4601
4602	ENDIF
4603
4604
4605	END SUBROUTINE chem_depo
4606
4607
4608	!------------------------------------------------------------------------------!
4609	! Description:
4610	! ------------
4611	!> Subroutine to compute total canopy (or surface) resistance Rc for gases
4612	!>
4613	!> DEPAC:
4614	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4615	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4616	!>
4617	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4618	!> van Zanten et al., 2010.
4619	!------------------------------------------------------------------------------!
4620	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, solar_rad, sinphi, &
4621	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, conc_ijk_ugm3, diffusivity, &
4622	ra, rb )
4623	!
4624	!-- Some of depac arguments are OPTIONAL:
4625	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4626	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4627	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4628	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4629	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4630	!--
4631	!-- C. compute effective Rc based on compensation points (used for OPS):
4632	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4633	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4634	!-- ra, rb, rc_eff)
4635	!-- X1. Extra (OPTIONAL) output variables:
4636	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4637	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4638	!-- ra, rb, rc_eff, &
4639	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4640	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4641	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4642	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4643	!-- ra, rb, rc_eff, &
4644	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4645	!-- calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4646
4647
4648	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4649	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4650	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4651	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4652	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4653	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4654	!< iratns = 1: low NH3/SO2
4655	!< iratns = 2: high NH3/SO2
4656	!< iratns = 3: very low NH3/SO2
4657	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S. hemisphere not possible)
4658	REAL(wp), INTENT(IN) :: t !< temperature (C)
4659	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
4660	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
4661	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4662	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4663	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
4664	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and stems)
4665	REAL(wp), INTENT(IN) :: diffusivity !< diffusivity
4666	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
4667	REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< actual atmospheric concentration (ug/m3), in DEPAC=Catm
4668	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
4669	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
4670
4671	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4672	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4673	! !< [= 0 for species that don't have a compensation
4674	!-- Local variables:
4675	!
4676	!-- Component number taken from component name, paramteres matched with include files
4677	INTEGER(iwp) :: icmp
4678	!
4679	!-- Component numbers:
4680	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
4681	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
4682	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
4683	INTEGER(iwp), PARAMETER :: icmp_no = 4
4684	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
4685	INTEGER(iwp), PARAMETER :: icmp_co = 6
4686	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
4687	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
4688	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
4689	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
4690
4691	LOGICAL :: ready !< Rc has been set:
4692	!< = 1 -> constant Rc
4693	!< = 2 -> temperature dependent Rc
4694	!
4695	!-- Vegetation indicators:
4696	LOGICAL :: lai_present !< leaves are present for current land use type
4697	LOGICAL :: sai_present !< vegetation is present for current land use type
4698
4699	! REAL(wp) :: laimax !< maximum leaf area index (-)
4700	REAL(wp) :: gw !< external leaf conductance (m/s)
4701	REAL(wp) :: gstom !< stomatal conductance (m/s)
4702	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
4703	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
4704	REAL(wp) :: cw !< external leaf surface compensation point (ug/m3)
4705	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
4706	REAL(wp) :: csoil !< soil compensation point (ug/m3)
4707	!
4708	!-- Next statement is just to avoid compiler warning about unused variable
4709	IF ( day_of_year == 0 .OR. ( conc_ijk_ugm3 + lat + ra + rb ) > 0.0_wp ) CONTINUE
4710	!
4711	!-- Define component number
4712	SELECT CASE ( TRIM( compnam ) )
4713
4714	CASE ( 'O3', 'o3' )
4715	icmp = icmp_o3
4716
4717	CASE ( 'SO2', 'so2' )
4718	icmp = icmp_so2
4719
4720	CASE ( 'NO2', 'no2' )
4721	icmp = icmp_no2
4722
4723	CASE ( 'NO', 'no' )
4724	icmp = icmp_no
4725
4726	CASE ( 'NH3', 'nh3' )
4727	icmp = icmp_nh3
4728
4729	CASE ( 'CO', 'co' )
4730	icmp = icmp_co
4731
4732	CASE ( 'NO3', 'no3' )
4733	icmp = icmp_no3
4734
4735	CASE ( 'HNO3', 'hno3' )
4736	icmp = icmp_hno3
4737
4738	CASE ( 'N2O5', 'n2o5' )
4739	icmp = icmp_n2o5
4740
4741	CASE ( 'H2O2', 'h2o2' )
4742	icmp = icmp_h2o2
4743
4744	CASE default
4745	!
4746	!-- Component not part of DEPAC --> not deposited
4747	RETURN
4748
4749	END SELECT
4750
4751	!
4752	!-- Inititalize
4753	gw = 0.0_wp
4754	gstom = 0.0_wp
4755	gsoil_eff = 0.0_wp
4756	gc_tot = 0.0_wp
4757	cw = 0.0_wp
4758	cstom = 0.0_wp
4759	csoil = 0.0_wp
4760	!
4761	!-- Check whether vegetation is present:
4762	lai_present = ( lai > 0.0 )
4763	sai_present = ( sai > 0.0 )
4764	!
4765	!-- Set Rc (i.e. rc_tot) in special cases:
4766	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4767	!
4768	!-- If Rc is not set:
4769	IF ( .NOT. ready ) then
4770	!
4771	!-- External conductance:
4772	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
4773	!
4774	!-- Stomatal conductance:
4775	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, gstom, p )
4776	!
4777	!-- Effective soil conductance:
4778	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
4779	!
4780	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
4781	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
4782	!
4783	!-- Needed to include compensation point for NH3
4784	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
4785	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
4786	!-- lai_present, sai_present, &
4787	!-- ccomp_tot, &
4788	!-- conc_ijk_ugm3=conc_ijk_ugm3,c_ave_prev_nh3=c_ave_prev_nh3, &
4789	!-- c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
4790	!-- tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
4791	!
4792	!-- Effective Rc based on compensation points:
4793	!-- IF ( present(rc_eff) ) then
4794	!-- check on required arguments:
4795	!-- IF ( (.not. present(conc_ijk_ugm3)) .OR. (.not. present(ra)) .OR. (.not. present(rb)) ) then
4796	!-- stop 'output argument rc_eff requires input arguments conc_ijk_ugm3, ra and rb'
4797	!-- END IF
4798	!
4799	!-- Compute rc_eff :
4800	! CALL rc_comp_point_rc_eff(ccomp_tot,conc_ijk_ugm3,ra,rb,rc_tot,rc_eff)
4801	! ENDIF
4802	ENDIF
4803
4804	END SUBROUTINE drydepos_gas_depac
4805
4806
4807	!------------------------------------------------------------------------------!
4808	! Description:
4809	! ------------
4810	!> Subroutine to compute total canopy resistance in special cases
4811	!------------------------------------------------------------------------------!
4812	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4813
4814
4815	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4816
4817	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4818	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4819	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4820
4821	REAL(wp), INTENT(IN) :: t !< temperature (C)
4822
4823	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4824	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4825
4826	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
4827	!< = 1 -> constant Rc
4828	!
4829	!-- Next line is to avoid compiler warning about unused variable
4830	IF ( icmp == 0 ) CONTINUE
4831	!
4832	!-- rc_tot is not yet set:
4833	ready = .FALSE.
4834	!
4835	!-- Default compensation point in special CASEs = 0:
4836	ccomp_tot = 0.0_wp
4837
4838	SELECT CASE( TRIM( compnam ) )
4839	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
4840	!
4841	!-- No separate resistances for HNO3; just one total canopy resistance:
4842	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
4843	!
4844	!-- T < 5 C and snow:
4845	rc_tot = 50.0_wp
4846	ELSE
4847	!
4848	!-- all other circumstances:
4849	rc_tot = 10.0_wp
4850	ENDIF
4851	ready = .TRUE.
4852
4853	CASE( 'NO', 'CO' )
4854	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
4855	rc_tot = 2000.0_wp
4856	ready = .TRUE.
4857	ELSEIF ( nwet == 1 ) THEN !< wet
4858	rc_tot = 2000.0_wp
4859	ready = .TRUE.
4860	ENDIF
4861	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4862	!
4863	!-- snow surface:
4864	IF ( nwet == 9 ) THEN
4865	!
4866	!-- To be activated when snow is implemented
4867	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
4868	ready = .TRUE.
4869	ENDIF
4870	CASE default
4871	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4872	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
4873	END SELECT
4874
4875	END SUBROUTINE rc_special
4876
4877
4878	!------------------------------------------------------------------------------!
4879	! Description:
4880	! ------------
4881	!> Subroutine to compute external conductance
4882	!------------------------------------------------------------------------------!
4883	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
4884
4885	!
4886	!-- Input/output variables:
4887	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4888
4889	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4890	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
4891	!< iratns = 1: low NH3/SO2
4892	!< iratns = 2: high NH3/SO2
4893	!< iratns = 3: very low NH3/SO2
4894	LOGICAL, INTENT(IN) :: sai_present
4895
4896	REAL(wp), INTENT(IN) :: t !< temperature (C)
4897	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4898	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
4899
4900	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4901
4902	SELECT CASE( TRIM( compnam ) )
4903
4904	CASE( 'NO2' )
4905	CALL rw_constant( 2000.0_wp, sai_present, gw )
4906
4907	CASE( 'NO', 'CO' )
4908	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
4909
4910	CASE( 'O3' )
4911	CALL rw_constant( 2500.0_wp, sai_present, gw )
4912
4913	CASE( 'SO2' )
4914	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
4915
4916	CASE( 'NH3' )
4917	CALL rw_nh3_sutton( t, rh, sai_present, gw )
4918	!
4919	!-- conversion from leaf resistance to canopy resistance by multiplying with sai:
4920	gw = sai * gw
4921
4922	CASE default
4923	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4924	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
4925	END SELECT
4926
4927	END SUBROUTINE rc_gw
4928
4929
4930	!------------------------------------------------------------------------------!
4931	! Description:
4932	! ------------
4933	!> Subroutine to compute external leaf conductance for SO2
4934	!------------------------------------------------------------------------------!
4935	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
4936
4937	!
4938	!-- Input/output variables:
4939	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4940	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
4941	!< iratns = 1: low NH3/SO2
4942	!< iratns = 2: high NH3/SO2
4943	!< iratns = 3: very low NH3/SO2
4944	LOGICAL, INTENT(IN) :: sai_present
4945
4946	REAL(wp), INTENT(IN) :: t !< temperature (C)
4947	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4948
4949	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4950	!
4951	!-- Local variables:
4952	REAL(wp) :: rw !< external leaf resistance (s/m)
4953	!
4954	!-- Check if vegetation present:
4955	IF ( sai_present ) THEN
4956
4957	IF ( nwet == 0 ) THEN
4958	!
4959	!-- ------------------------
4960	!-- dry surface
4961	!-- ------------------------
4962	!-- T > -1 C
4963	IF ( t > -1.0_wp ) THEN
4964	IF ( rh < 81.3_wp ) THEN
4965	rw = 25000.0_wp * exp( -0.0693_wp * rh )
4966	ELSE
4967	rw = 0.58e12 * exp( -0.278_wp * rh ) + 10.0_wp
4968	ENDIF
4969	ELSE
4970	! -5 C < T <= -1 C
4971	IF ( t > -5.0_wp ) THEN
4972	rw = 200.0_wp
4973	ELSE
4974	! T <= -5 C
4975	rw = 500.0_wp
4976	ENDIF
4977	ENDIF
4978	ELSE
4979	!
4980	!-- ------------------------
4981	!-- wet surface
4982	!-- ------------------------
4983	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
4984	ENDIF
4985	!
4986	!-- very low NH3/SO2 ratio:
4987	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
4988	!
4989	!-- Conductance:
4990	gw = 1.0_wp / rw
4991	ELSE
4992	!
4993	!-- no vegetation:
4994	gw = 0.0_wp
4995	ENDIF
4996
4997	END SUBROUTINE rw_so2
4998
4999
5000	!------------------------------------------------------------------------------!
5001	! Description:
5002	! ------------
5003	!> Subroutine to compute external leaf conductance for NH3,
5004	!> following Sutton & Fowler, 1993
5005	!------------------------------------------------------------------------------!
5006	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
5007
5008	!
5009	!-- Input/output variables:
5010	LOGICAL, INTENT(IN) :: sai_present
5011
5012	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
5013	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5014
5015	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5016	!
5017	!-- Local variables:
5018	REAL(wp) :: rw !< external leaf resistance (s/m)
5019	REAL(wp) :: sai_grass_haarweg !< surface area index at experimental site Haarweg
5020	!
5021	!-- Fix sai_grass at value valid for Haarweg data for which gamma_w parametrization is derived
5022	sai_grass_haarweg = 3.5_wp
5023	!
5024	!-- Calculation rw:
5025	!-- 100 - rh
5026	!-- rw = 2.0 * exp(----------)
5027	!-- 12
5028
5029	IF ( sai_present ) THEN
5030	!
5031	!-- External resistance according to Sutton & Fowler, 1993
5032	rw = 2.0_wp * exp( ( 100.0_wp - rh ) / 12.0_wp )
5033	rw = sai_grass_haarweg * rw
5034	!
5035	!-- Frozen soil (from Depac v1):
5036	IF ( tsurf < 0.0_wp ) rw = 200.0_wp
5037	!
5038	!-- Conductance:
5039	gw = 1.0_wp / rw
5040	ELSE
5041	! no vegetation:
5042	gw = 0.0_wp
5043	ENDIF
5044
5045	END SUBROUTINE rw_nh3_sutton
5046
5047
5048	!------------------------------------------------------------------------------!
5049	! Description:
5050	! ------------
5051	!> Subroutine to compute external leaf conductance
5052	!------------------------------------------------------------------------------!
5053	SUBROUTINE rw_constant( rw_val, sai_present, gw )
5054
5055	!
5056	!-- Input/output variables:
5057	LOGICAL, INTENT(IN) :: sai_present
5058
5059	REAL(wp), INTENT(IN) :: rw_val !< constant value of Rw
5060
5061	REAL(wp), INTENT(OUT) :: gw !< wernal leaf conductance (m/s)
5062	!
5063	!-- Compute conductance:
5064	IF ( sai_present .AND. .NOT.missing(rw_val) ) THEN
5065	gw = 1.0_wp / rw_val
5066	ELSE
5067	gw = 0.0_wp
5068	ENDIF
5069
5070	END SUBROUTINE rw_constant
5071
5072
5073	!------------------------------------------------------------------------------!
5074	! Description:
5075	! ------------
5076	!> Subroutine to compute stomatal conductance
5077	!------------------------------------------------------------------------------!
5078	SUBROUTINE rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, gstom, p )
5079
5080	!
5081	!-- input/output variables:
5082	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
5083
5084	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5085	INTEGER(iwp), INTENT(IN) :: lu !< land use type , lu = 1,...,nlu
5086
5087	LOGICAL, INTENT(IN) :: lai_present
5088
5089	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5090	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5091	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
5092	REAL(wp), INTENT(IN) :: t !< temperature (C)
5093	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5094	REAL(wp), INTENT(IN) :: diffusivity !< diffusion coefficient of the gas involved
5095
5096	REAL(wp), OPTIONAL,INTENT(IN) :: p !< pressure (Pa)
5097
5098	REAL(wp), INTENT(OUT) :: gstom !< stomatal conductance (m/s)
5099	!
5100	!-- Local variables
5101	REAL(wp) :: vpd !< vapour pressure deficit (kPa)
5102
5103	REAL(wp), PARAMETER :: dO3 = 0.13e-4 !< diffusion coefficient of ozon (m2/s)
5104	!
5105	!-- Next line is to avoid compiler warning about unused variables
5106	IF ( icmp == 0 ) CONTINUE
5107
5108	SELECT CASE( TRIM( compnam ) )
5109
5110	CASE( 'NO', 'CO' )
5111	!
5112	!-- For no stomatal uptake is neglected:
5113	gstom = 0.0_wp
5114
5115	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
5116	!
5117	!-- if vegetation present:
5118	IF ( lai_present ) THEN
5119
5120	IF ( solar_rad > 0.0_wp ) THEN
5121	CALL rc_get_vpd( t, rh, vpd )
5122	CALL rc_gstom_emb( lu, solar_rad, t, vpd, lai_present, lai, sinphi, gstom, p )
5123	gstom = gstom * diffusivity / dO3 !< Gstom of Emberson is derived for ozone
5124	ELSE
5125	gstom = 0.0_wp
5126	ENDIF
5127	ELSE
5128	!
5129	!-- no vegetation; zero conductance (infinite resistance):
5130	gstom = 0.0_wp
5131	ENDIF
5132
5133	CASE default
5134	message_string = 'Component '// TRIM( compnam ) // ' not supported'
5135	CALL message( 'rc_gstom', 'CM0459', 1, 2, 0, 6, 0 )
5136	END SELECT
5137
5138	END SUBROUTINE rc_gstom
5139
5140
5141	!------------------------------------------------------------------------------!
5142	! Description:
5143	! ------------
5144	!> Subroutine to compute stomatal conductance according to Emberson
5145	!------------------------------------------------------------------------------!
5146	SUBROUTINE rc_gstom_emb( lu, solar_rad, T, vpd, lai_present, lai, sinp, Gsto, p )
5147	!
5148	!> History
5149	!> Original code from Lotos-Euros, TNO, M. Schaap
5150	!> 2009-08, M.C. van Zanten, Rivm
5151	!> Updated and extended.
5152	!> 2009-09, Arjo Segers, TNO
5153	!> Limitted temperature influence to range to avoid
5154	!> floating point exceptions.
5155
5156	!> Method
5157
5158	!> Code based on Emberson et al, 2000, Env. Poll., 403-413
5159	!> Notation conform Unified EMEP Model Description Part 1, ch 8
5160	!
5161	!> In the calculation of f_light the modification of L. Zhang 2001, AE to the PARshade and PARsun
5162	!> parametrizations of Norman 1982 are applied
5163	!> f_phen and f_SWP are set to 1
5164	!
5165	!> Land use types DEPAC versus Emberson (Table 5.1, EMEP model description)
5166	!> DEPAC Emberson
5167	!> 1 = grass GR = grassland
5168	!> 2 = arable land TC = temperate crops ( lai according to RC = rootcrops)
5169	!> 3 = permanent crops TC = temperate crops ( lai according to RC = rootcrops)
5170	!> 4 = coniferous forest CF = tempareate/boREAL(wp) coniferous forest
5171	!> 5 = deciduous forest DF = temperate/boREAL(wp) deciduous forest
5172	!> 6 = water W = water
5173	!> 7 = urban U = urban
5174	!> 8 = other GR = grassland
5175	!> 9 = desert DE = desert
5176	!
5177	!-- Emberson specific declarations
5178	!
5179	!-- Input/output variables:
5180	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5181
5182	LOGICAL, INTENT(IN) :: lai_present
5183
5184	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5185	REAL(wp), INTENT(IN) :: t !< temperature (C)
5186	REAL(wp), INTENT(IN) :: vpd !< vapour pressure deficit (kPa)
5187
5188	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5189	REAL(wp), INTENT(IN) :: sinp !< sin of solar elevation angle
5190
5191	REAL(wp), OPTIONAL, INTENT(IN) :: p !< pressure (Pa)
5192
5193	REAL(wp), INTENT(OUT) :: gsto !< stomatal conductance (m/s)
5194	!
5195	!-- Local variables:
5196	REAL(wp) :: f_light
5197	REAL(wp) :: f_phen
5198	REAL(wp) :: f_temp
5199	REAL(wp) :: f_vpd
5200	REAL(wp) :: f_swp
5201	REAL(wp) :: bt
5202	REAL(wp) :: f_env
5203	REAL(wp) :: pardir
5204	REAL(wp) :: pardiff
5205	REAL(wp) :: parshade
5206	REAL(wp) :: parsun
5207	REAL(wp) :: laisun
5208	REAL(wp) :: laishade
5209	REAL(wp) :: sinphi
5210	REAL(wp) :: pres
5211	REAL(wp), PARAMETER :: p_sealevel = 1.01325e05 !< Pa
5212	!
5213	!-- Check whether vegetation is present:
5214	IF ( lai_present ) THEN
5215
5216	! calculation of correction factors for stomatal conductance
5217	IF ( sinp <= 0.0_wp ) THEN
5218	sinphi = 0.0001_wp
5219	ELSE
5220	sinphi = sinp
5221	END IF
5222	!
5223	!-- ratio between actual and sea-level pressure is used
5224	!-- to correct for height in the computation of par;
5225	!-- should not exceed sea-level pressure therefore ...
5226	IF ( present(p) ) THEN
5227	pres = min( p, p_sealevel )
5228	ELSE
5229	pres = p_sealevel
5230	ENDIF
5231	!
5232	!-- direct and diffuse par, Photoactive (=visible) radiation:
5233	CALL par_dir_diff( solar_rad, sinphi, pres, p_sealevel, pardir, pardiff )
5234	!
5235	!-- par for shaded leaves (canopy averaged):
5236	parshade = pardiff * exp( -0.5 * lai*0.7 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Norman,1982
5237	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5238	parshade = pardiff * exp( -0.5 * lai*0.8 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Zhang et al., 2001
5239	END IF
5240	!
5241	!-- par for sunlit leaves (canopy averaged):
5242	!-- alpha -> mean angle between leaves and the sun is fixed at 60 deg -> i.e. cos alpha = 0.5
5243	parsun = pardir * 0.5/sinphi + parshade !< Norman, 1982
5244	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5245	parsun = pardir*0.8 0.5 / sinphi + parshade !< Zhang et al., 2001
5246	END IF
5247	!
5248	!-- leaf area index for sunlit and shaded leaves:
5249	IF ( sinphi > 0 ) THEN
5250	laisun = 2 * sinphi * ( 1 - exp( -0.5 * lai / sinphi ) )
5251	laishade = lai - laisun
5252	ELSE
5253	laisun = 0
5254	laishade = lai
5255	END IF
5256
5257	f_light = ( laisun * ( 1 - exp( -1.0_wp * alpha(lu) * parsun ) ) + &
5258	laishade * ( 1 - exp( -1.0_wp * alpha(lu) * parshade ) ) ) / lai
5259
5260	f_light = MAX(f_light,f_min(lu))
5261	!
5262	!-- temperature influence; only non-zero within range [tmin,tmax]:
5263	IF ( ( tmin(lu) < t ) .AND. ( t < tmax(lu) ) ) THEN
5264	bt = ( tmax(lu) - topt(lu) ) / ( topt(lu) - tmin(lu) )
5265	f_temp = ( ( t - tmin(lu) ) / ( topt(lu) - tmin(lu) ) ) * ( ( tmax(lu) - t ) / ( tmax(lu) - topt(lu) ) )**bt
5266	ELSE
5267	f_temp = 0.0_wp
5268	END IF
5269	f_temp = MAX( f_temp, f_min(lu) )
5270	!
5271	!-- vapour pressure deficit influence
5272	f_vpd = MIN( 1.0_wp, ( ( 1.0_wp - f_min(lu) ) * ( vpd_min(lu) - vpd ) / ( vpd_min(lu) - vpd_max(lu) ) + f_min(lu) ) )
5273	f_vpd = MAX( f_vpd, f_min(lu) )
5274
5275	f_swp = 1.0_wp
5276	!
5277	!-- influence of phenology on stom. conductance
5278	!-- ignored for now in DEPAC since influence of f_phen on lu classes in use is negligible.
5279	!-- When other EMEP classes (e.g. med. broadleaf) are used f_phen might be too important to ignore
5280	f_phen = 1.0_wp
5281	!
5282	!-- evaluate total stomatal conductance
5283	f_env = f_temp * f_vpd * f_swp
5284	f_env = MAX( f_env,f_min(lu) )
5285	gsto = g_max(lu) * f_light * f_phen * f_env
5286	!
5287	!-- gstom expressed per m2 leafarea;
5288	!-- this is converted with lai to m2 surface.
5289	gsto = lai * gsto ! in m/s
5290
5291	ELSE
5292	gsto = 0.0_wp
5293	ENDIF
5294
5295	END SUBROUTINE rc_gstom_emb
5296
5297
5298	!-------------------------------------------------------------------
5299	!> par_dir_diff
5300	!> Weiss, A., Norman, J.M. (1985) Partitioning solar radiation into direct and
5301	!> diffuse, visible and near-infrared components. Agric. Forest Meteorol.
5302	!> 34, 205-213.
5303	!> From a SUBROUTINE obtained from Leiming Zhang,
5304	!> Meteorological Service of Canada
5305	!> Leiming uses solar irradiance. This should be equal to global radiation and
5306	!> Willem Asman set it to global radiation (here defined as solar radiation, dirict+diffuse)
5307	!>
5308	!> @todo Check/connect/replace with radiation_model_mod variables
5309	!-------------------------------------------------------------------
5310	SUBROUTINE par_dir_diff( solar_rad, sinphi, pres, pres_0, par_dir, par_diff )
5311
5312
5313	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W m-2)
5314	REAL(wp), INTENT(IN) :: sinphi !< sine of the solar elevation
5315	REAL(wp), INTENT(IN) :: pres !< actual pressure (to correct for height) (Pa)
5316	REAL(wp), INTENT(IN) :: pres_0 !< pressure at sea level (Pa)
5317
5318	REAL(wp), INTENT(OUT) :: par_dir !< par direct : visible (photoactive) direct beam radiation (W m-2)
5319	REAL(wp), INTENT(OUT) :: par_diff !< par diffuse: visible (photoactive) diffuse radiation (W m-2)
5320
5321
5322	REAL(wp) :: sv !< total visible radiation
5323	REAL(wp) :: fv !< par direct beam fraction (dimensionless)
5324	REAL(wp) :: ratio !< ratio measured to potential solar radiation (dimensionless)
5325	REAL(wp) :: rdm !< potential direct beam near-infrared radiation (W m-2); "potential" means clear-sky
5326	REAL(wp) :: rdn !< potential diffuse near-infrared radiation (W m-2)
5327	REAL(wp) :: rdu !< visible (par) direct beam radiation (W m-2)
5328	REAL(wp) :: rdv !< potential visible (par) diffuse radiation (W m-2)
5329	REAL(wp) :: rn !< near-infrared radiation (W m-2)
5330	REAL(wp) :: rv !< visible radiation (W m-2)
5331	REAL(wp) :: ww !< water absorption in the near infrared for 10 mm of precipitable water
5332
5333	!
5334	!-- Calculate visible (PAR) direct beam radiation
5335	!-- 600 W m-2 represents average amount of par (400-700 nm wavelength)
5336	!-- at the top of the atmosphere; this is roughly 0.45*solar constant (solar constant=1320 Wm-2)
5337	rdu = 600.0_wp* exp( -0.185_wp * ( pres / pres_0 ) / sinphi ) * sinphi
5338	!
5339	!-- Calculate potential visible diffuse radiation
5340	rdv = 0.4_wp * ( 600.0_wp - rdu ) * sinphi
5341	!
5342	!-- Calculate the water absorption in the-near infrared
5343	ww = 1320 * 10*( -1.195_wp + 0.4459_wp log10( 1.0_wp / sinphi ) - 0.0345_wp * ( log10( 1.0_wp / sinphi ) )**2 )
5344	!
5345	!-- Calculate potential direct beam near-infrared radiation
5346	rdm = (720.0_wp * exp(-0.06_wp * (pres / pres_0) / sinphi ) - ww ) * sinphi !< 720 = solar constant - 600
5347	!
5348	!-- Calculate potential diffuse near-infrared radiation
5349	rdn = 0.6_wp * ( 720 - rdm - ww ) * sinphi
5350	!
5351	!-- Compute visible and near-infrared radiation
5352	rv = MAX( 0.1_wp, rdu + rdv )
5353	rn = MAX( 0.01_wp, rdm + rdn )
5354	!
5355	!-- Compute ratio between input global radiation (here defined as solar radiation, dirict+diffuse)
5356	!-- and total radiation computed here
5357	ratio = MIN( 0.89_wp, solar_rad / ( rv + rn ) )
5358	!
5359	!-- Calculate total visible radiation
5360	sv = ratio * rv
5361	!
5362	!-- Calculate fraction of par in the direct beam
5363	fv = MIN( 0.99_wp, ( 0.9_wp - ratio ) / 0.7_wp ) !< help variable
5364	fv = MAX( 0.01_wp, rdu / rv * ( 1.0_wp - fv**0.6667_wp ) ) !< fraction of par in the direct beam
5365	!
5366	!-- Compute direct and diffuse parts of par
5367	par_dir = fv * sv
5368	par_diff = sv - par_dir
5369
5370	END SUBROUTINE par_dir_diff
5371
5372
5373	!-------------------------------------------------------------------
5374	!> rc_get_vpd: get vapour pressure deficit (kPa)
5375	!-------------------------------------------------------------------
5376	SUBROUTINE rc_get_vpd( temp, rh, vpd )
5377
5378	!
5379	!-- Input/output variables:
5380	REAL(wp), INTENT(IN) :: temp !< temperature (C)
5381	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5382
5383	REAL(wp), INTENT(OUT) :: vpd !< vapour pressure deficit (kPa)
5384	!
5385	!-- Local variables:
5386	REAL(wp) :: esat
5387	!
5388	!-- fit parameters:
5389	REAL(wp), PARAMETER :: a1 = 6.113718e-01
5390	REAL(wp), PARAMETER :: a2 = 4.43839e-02
5391	REAL(wp), PARAMETER :: a3 = 1.39817e-03
5392	REAL(wp), PARAMETER :: a4 = 2.9295e-05
5393	REAL(wp), PARAMETER :: a5 = 2.16e-07
5394	REAL(wp), PARAMETER :: a6 = 3.0e-09
5395	!
5396	!-- esat is saturation vapour pressure (kPa) at temp(C) following Monteith(1973)
5397	esat = a1 + a2 * temp + a3 * temp*2 + a4 temp*3 + a5 temp*4 + a6 temp**5
5398	vpd = esat * ( 1 - rh / 100 )
5399
5400	END SUBROUTINE rc_get_vpd
5401
5402
5403	!-------------------------------------------------------------------
5404	!> rc_gsoil_eff: compute effective soil conductance
5405	!-------------------------------------------------------------------
5406	SUBROUTINE rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5407
5408	!
5409	!-- Input/output variables:
5410	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5411	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,..., nlu
5412	INTEGER(iwp), INTENT(IN) :: nwet !< index for wetness
5413	!< nwet = 0 -> dry; nwet = 1 -> wet; nwet = 9 -> snow
5414	!< N.B. this routine cannot be called with nwet = 9,
5415	!< nwet = 9 should be handled outside this routine.
5416	REAL(wp), INTENT(IN) :: sai !< surface area index
5417	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5418	REAL(wp), INTENT(IN) :: t !< temperature (C)
5419	REAL(wp), INTENT(OUT) :: gsoil_eff !< effective soil conductance (m/s)
5420	!
5421	!-- local variables:
5422	REAL(wp) :: rinc !< in canopy resistance (s/m)
5423	REAL(wp) :: rsoil_eff !< effective soil resistance (s/m)
5424	!
5425	!-- Soil resistance (numbers matched with lu_classes and component numbers)
5426	! grs ara crp cnf dec wat urb oth des ice sav trf wai med sem
5427	REAL(wp), PARAMETER :: rsoil(nlu_dep,ncmp) = reshape( (/ &
5428	1000., 200., 200., 200., 200., 2000., 400., 1000., 2000., 2000., 1000., 200., 2000., 200., 400., & !< O3
5429	1000., 1000., 1000., 1000., 1000., 10., 1000., 1000., 1000., 500., 1000., 1000., 10., 1000., 1000., & !< SO2
5430	1000., 1000., 1000., 1000., 1000., 2000., 1000., 1000., 1000., 2000., 1000., 1000., 2000., 1000., 1000., & !< NO2
5431	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< NO
5432	100., 100., 100., 100., 100., 10., 100., 100., 100., 1000., 100., 100., 10., 100., 100., & !< NH3
5433	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< CO
5434	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< NO3
5435	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< HNO3
5436	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< N2O5
5437	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999. /),& !< H2O2
5438	(/nlu_dep,ncmp/) )
5439	!
5440	!-- For o3 so2 no2 no nh3 co no3 hno3 n2o5 h2o2
5441	REAL(wp), PARAMETER :: rsoil_wet(ncmp) = (/2000., 10. , 2000., -999., 10. , -999., -999., -999., -999., -999./)
5442	REAL(wp), PARAMETER :: rsoil_frozen(ncmp) = (/2000., 500., 2000., -999., 1000., -999., -999., -999., -999., -999./)
5443	!
5444	!-- Compute in canopy (in crop) resistance:
5445	CALL rc_rinc( lu, sai, ust, rinc )
5446	!
5447	!-- Check for missing deposition path:
5448	IF ( missing(rinc) ) THEN
5449	rsoil_eff = -9999.0_wp
5450	ELSE
5451	!
5452	!-- Frozen soil (temperature below 0):
5453	IF ( t < 0.0_wp ) THEN
5454	IF ( missing( rsoil_frozen( icmp ) ) ) THEN
5455	rsoil_eff = -9999.0_wp
5456	ELSE
5457	rsoil_eff = rsoil_frozen( icmp ) + rinc
5458	ENDIF
5459	ELSE
5460	!
5461	!-- Non-frozen soil; dry:
5462	IF ( nwet == 0 ) THEN
5463	IF ( missing( rsoil( lu, icmp ) ) ) THEN
5464	rsoil_eff = -9999.0_wp
5465	ELSE
5466	rsoil_eff = rsoil( lu, icmp ) + rinc
5467	ENDIF
5468	!
5469	!-- Non-frozen soil; wet:
5470	ELSEIF ( nwet == 1 ) THEN
5471	IF ( missing( rsoil_wet( icmp ) ) ) THEN
5472	rsoil_eff = -9999.0_wp
5473	ELSE
5474	rsoil_eff = rsoil_wet( icmp ) + rinc
5475	ENDIF
5476	ELSE
5477	message_string = 'nwet can only be 0 or 1'
5478	CALL message( 'rc_gsoil_eff', 'CM0460', 1, 2, 0, 6, 0 )
5479	ENDIF
5480	ENDIF
5481	ENDIF
5482	!
5483	!-- Compute conductance:
5484	IF ( rsoil_eff > 0.0_wp ) THEN
5485	gsoil_eff = 1.0_wp / rsoil_eff
5486	ELSE
5487	gsoil_eff = 0.0_wp
5488	ENDIF
5489
5490	END SUBROUTINE rc_gsoil_eff
5491
5492
5493	!-------------------------------------------------------------------
5494	!> rc_rinc: compute in canopy (or in crop) resistance
5495	!> van Pul and Jacobs, 1993, BLM
5496	!-------------------------------------------------------------------
5497	SUBROUTINE rc_rinc( lu, sai, ust, rinc )
5498
5499	!
5500	!-- Input/output variables:
5501	INTEGER(iwp), INTENT(IN) :: lu !< land use class, lu = 1, ..., nlu
5502
5503	REAL(wp), INTENT(IN) :: sai !< surface area index
5504	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5505
5506	REAL(wp), INTENT(OUT) :: rinc !< in canopy resistance (s/m)
5507	!
5508	!-- b = empirical constant for computation of rinc (in canopy resistance) (= 14 m-1 or -999 if not applicable)
5509	!-- h = vegetation height (m) gra ara crop con dec wat urb oth des ice sav trf wai med semi
5510	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: b = (/ -999, 14, 14, 14, 14, -999, -999, -999, -999, -999, -999, 14, -999, &
5511	14, 14 /)
5512	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: h = (/ -999, 1, 1, 20, 20, -999, -999, -999, -999, -999, -999, 20, -999, &
5513	1 , 1 /)
5514	!
5515	!-- Compute Rinc only for arable land, perm. crops, forest; otherwise Rinc = 0:
5516	IF ( b(lu) > 0.0_wp ) THEN
5517	! !
5518	!-- Check for u* > 0 (otherwise denominator = 0):
5519	IF ( ust > 0.0_wp ) THEN
5520	rinc = b(lu) * h(lu) * sai/ust
5521	ELSE
5522	rinc = 1000.0_wp
5523	ENDIF
5524	ELSE
5525	IF ( lu == ilu_grass .OR. lu == ilu_other ) THEN
5526	rinc = -999.0_wp !< no deposition path for grass, other, and semi-natural
5527	ELSE
5528	rinc = 0.0_wp !< no in-canopy resistance
5529	ENDIF
5530	ENDIF
5531
5532	END SUBROUTINE rc_rinc
5533
5534
5535	!-------------------------------------------------------------------
5536	!> rc_rctot: compute total canopy (or surface) resistance Rc
5537	!-------------------------------------------------------------------
5538	SUBROUTINE rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5539
5540	!
5541	!-- Input/output variables:
5542	REAL(wp), INTENT(IN) :: gstom !< stomatal conductance (s/m)
5543	REAL(wp), INTENT(IN) :: gsoil_eff !< effective soil conductance (s/m)
5544	REAL(wp), INTENT(IN) :: gw !< external leaf conductance (s/m)
5545
5546	REAL(wp), INTENT(OUT) :: gc_tot !< total canopy conductance (m/s)
5547	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5548	!
5549	!-- Total conductance:
5550	gc_tot = gstom + gsoil_eff + gw
5551	!
5552	!-- Total resistance (note: gw can be negative, but no total emission allowed here):
5553	IF ( gc_tot <= 0.0_wp .OR. gw < 0.0_wp ) THEN
5554	rc_tot = -9999.0_wp
5555	ELSE
5556	rc_tot = 1.0_wp / gc_tot
5557	ENDIF
5558
5559	END SUBROUTINE rc_rctot
5560
5561
5562	!-------------------------------------------------------------------
5563	!> rc_comp_point_rc_eff: calculate the effective resistance Rc
5564	!> based on one or more compensation points
5565	!-------------------------------------------------------------------
5566	!> NH3rc (see depac v3.6 is based on Avero workshop Marc Sutton. p. 173.
5567	!> Sutton 1998 AE 473-480)
5568	!>
5569	!> Documentation by Ferd Sauter, 2008; see also documentation block in header of depac subroutine.
5570	!> FS 2009-01-29: variable names made consistent with DEPAC
5571	!> FS 2009-03-04: use total compensation point
5572	!>
5573	!> C: with total compensation point ! D: approximation of C
5574	!> ! with classical approach
5575	!> zr --------- Catm ! zr --------- Catm
5576	!> \| ! \|
5577	!> Ra ! Ra
5578	!> \| ! \|
5579	!> Rb ! Rb
5580	!> \| ! \|
5581	!> z0 --------- Cc ! z0 --------- Cc
5582	!> \| ! \|
5583	!> Rc ! Rc_eff
5584	!> \| ! \|
5585	!> --------- Ccomp_tot ! --------- C=0
5586	!>
5587	!>
5588	!> The effective Rc is defined such that instead of using
5589	!>
5590	!> F = -vd*[Catm - Ccomp_tot] (1)
5591	!>
5592	!> we can use the 'normal' flux formula
5593	!>
5594	!> F = -vd'*Catm, (2)
5595	!>
5596	!> with vd' = 1/(Ra + Rb + Rc') (3)
5597	!>
5598	!> and Rc' the effective Rc (rc_eff).
5599	!> (Catm - Ccomp_tot)
5600	!> vd'Catm = vd(Catm - Ccomp_tot) <=> vd' = vd* ------------------
5601	!> Catm
5602	!>
5603	!> (Catm - Ccomp_tot)
5604	!> 1/(Ra + Rb + Rc') = (1/Ra + Rb + Rc) * ------------------
5605	!> Catm
5606	!>
5607	!> Catm
5608	!> (Ra + Rb + Rc') = (Ra + Rb + Rc) * ------------------
5609	!> (Catm - Ccomp_tot)
5610	!>
5611	!> Catm
5612	!> Rc' = (Ra + Rb + Rc) * ------------------ - Ra - Rb
5613	!> (Catm - Ccomp_tot)
5614	!>
5615	!> Catm Catm
5616	!> Rc' = (Ra + Rb) [------------------ - 1 ] + Rc * ------------------
5617	!> (Catm - Ccomp_tot) (Catm - Ccomp_tot)
5618	!>
5619	!> Rc' = [(Ra + Rb)Ccomp_tot + RcCatm ] / (Catm - Ccomp_tot)
5620	!>
5621	! -------------------------------------------------------------------------------------------
5622	! SUBROUTINE rc_comp_point_rc_eff( ccomp_tot, conc_ijk_ugm3, ra, rb, rc_tot, rc_eff )
5623	!
5624	!
5625	!!-- Input/output variables:
5626	! REAL(wp), INTENT(IN) :: ccomp_tot !< total compensation point (weighed average of separate compensation points) (ug/m3)
5627	! REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< atmospheric concentration (ug/m3) above Catm
5628	! REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
5629	! REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
5630	! REAL(wp), INTENT(IN) :: rc_tot !< total canopy resistance (s/m)
5631	!
5632	! REAL(wp), INTENT(OUT) :: rc_eff !< effective total canopy resistance (s/m)
5633	!
5634	! !
5635	!!-- Compute effective resistance:
5636	! IF ( ccomp_tot == 0.0_wp ) THEN
5637	! !
5638	!!-- trace with no compensiation point ( or compensation point equal to zero)
5639	! rc_eff = rc_tot
5640	!
5641	! ELSE IF ( ccomp_tot > 0.0_wp .AND. ( abs( conc_ijk_ugm3 - ccomp_tot ) < 1.e-8 ) ) THEN
5642	! !
5643	!!-- surface concentration (almost) equal to atmospheric concentration
5644	!!-- no exchange between surface and atmosphere, infinite RC --> vd=0
5645	! rc_eff = 9999999999.0_wp
5646	!
5647	! ELSE IF ( ccomp_tot > 0.0_wp ) THEN
5648	! !
5649	!!-- compensation point available, calculate effective resistance
5650	! rc_eff = ( ( ra + rb ) * ccomp_tot + rc_tot * conc_ijk_ugm3 ) / ( conc_ijk_ugm3 - ccomp_tot )
5651	!
5652	! ELSE
5653	! rc_eff = -999.0_wp
5654	! message_string = 'This should not be possible, check ccomp_tot'
5655	! CALL message( 'rc_comp_point_rc_eff', 'CM0461', 1, 2, 0, 6, 0 )
5656	! ENDIF
5657	!
5658	! RETURN
5659	!
5660	! END SUBROUTINE rc_comp_point_rc_eff
5661
5662
5663	!-------------------------------------------------------------------
5664	!> missing: check for data that correspond with a missing deposition path
5665	!> this data is represented by -999
5666	!-------------------------------------------------------------------
5667	LOGICAL function missing( x )
5668
5669	REAL(wp), INTENT(IN) :: x
5670
5671	!
5672	!-- bandwidth for checking (in)equalities of floats
5673	REAL(wp), PARAMETER :: eps = 1.0e-5
5674
5675	missing = (abs(x + 999.0_wp) <= eps)
5676
5677	END function missing
5678
5679
5680	ELEMENTAL FUNCTION sedimentation_velocity( rhopart, partsize, slipcor, visc ) RESULT( vs )
5681
5682	!
5683	!-- in/out
5684
5685	REAL(wp), INTENT(IN) :: rhopart !< particle density (kg/m3)
5686	REAL(wp), INTENT(IN) :: partsize !< particle size (m)
5687	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor (m)
5688	REAL(wp), INTENT(IN) :: visc !< viscosity
5689
5690	REAL(wp) :: vs
5691	!
5692	!-- acceleration of gravity:
5693	REAL(wp), PARAMETER :: grav = 9.80665_wp !< m/s2
5694
5695	!-- sedimentation velocity
5696	vs = rhopart * ( partsize*2 ) grav * slipcor / ( 18.0_wp * visc )
5697
5698	END FUNCTION sedimentation_velocity
5699
5700
5701	!------------------------------------------------------------------------
5702	!> Boundary-layer deposition resistance following Zhang (2001)
5703	!------------------------------------------------------------------------
5704	SUBROUTINE drydepo_aero_zhang_vd( vd, rs, vs1, partsize, slipcor, nwet, tsurf, dens1, viscos1, &
5705	luc, ftop_lu, ustar )
5706
5707	!
5708	!-- in/out
5709
5710	INTEGER(iwp), INTENT(IN) :: nwet !< 1=rain, 9=snowcover
5711	INTEGER(iwp), INTENT(IN) :: luc !< DEPAC LU
5712
5713	REAL(wp), INTENT(IN) :: vs1 !< sedimentation velocity in lowest layer
5714	REAL(wp), INTENT(IN) :: partsize !< particle diameter (m)
5715	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor
5716	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (K)
5717	REAL(wp), INTENT(IN) :: dens1 !< air density (kg/m3) in lowest layer
5718	REAL(wp), INTENT(IN) :: viscos1 !< air viscosity in lowest layer
5719	REAL(wp), INTENT(IN) :: ftop_lu !< atmospheric resistnace Ra
5720	REAL(wp), INTENT(IN) :: ustar !< friction velocity u*
5721
5722	REAL(wp), INTENT(OUT) :: vd !< deposition velocity (m/s)
5723	REAL(wp), INTENT(OUT) :: rs !< sedimentaion resistance (s/m)
5724	!
5725	!-- constants
5726
5727	REAL(wp), PARAMETER :: grav = 9.80665_wp !< acceleration of gravity (m/s2)
5728
5729	REAL(wp), PARAMETER :: epsilon0 = 3.0_wp
5730	REAL(wp), PARAMETER :: kb = 1.38066E-23_wp
5731	REAL(wp), PARAMETER :: pi = 3.141592654_wp !< pi
5732
5733	REAL(wp), PARAMETER :: alfa_lu(nlu_dep) = &
5734	(/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, &
5735	1.2_wp, 1.0_wp, 100.0_wp, 1.2_wp, 50.0_wp/)
5736	REAL(wp), PARAMETER :: gamma_lu(nlu_dep) = &
5737	(/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, &
5738	0.54_wp, 0.56_wp, 0.50_wp, 0.54_wp, 0.54_wp/)
5739	REAL(wp), PARAMETER ::A_lu(nlu_dep) = &
5740	(/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, &
5741	3.0_wp, 7.0_wp, -99.0_wp, 2.0_wp, -99.0_wp/)
5742	!
5743	!-- grass arabl crops conif decid water urba othr desr ice sav trf wai med sem
5744	!
5745	!-- local
5746	REAL(wp) :: kinvisc
5747	REAL(wp) :: diff_part
5748	REAL(wp) :: schmidt
5749	REAL(wp) :: stokes
5750	REAL(wp) :: Ebrown
5751	REAL(wp) :: Eimpac
5752	REAL(wp) :: Einterc
5753	REAL(wp) :: Reffic
5754	!
5755	!-- kinetic viscosity & diffusivity
5756	kinvisc = viscos1 / dens1 !< only needed at surface
5757
5758	diff_part = kb * tsurf * slipcor / ( 3.0_wp * pi * viscos1 * partsize )
5759	!
5760	!-- Schmidt number
5761	schmidt = kinvisc / diff_part
5762	!
5763	!-- calculate collection efficiencie E
5764	Ebrown = Schmidt**( -gamma_lu(luc) ) !< Brownian diffusion
5765	!
5766	!-- determine Stokes number, interception efficiency
5767	!-- and sticking efficiency R (1 = no rebound)
5768	IF ( luc == ilu_ice .OR. nwet==9 .OR. luc == ilu_water_sea .OR. luc == ilu_water_inland ) THEN
5769	stokes = vs1 * ustar*2 / ( grav kinvisc )
5770	Einterc = 0.0_wp
5771	Reffic = 1.0_wp
5772	ELSE IF ( luc == ilu_other .OR. luc == ilu_desert ) THEN !<tundra of desert
5773	stokes = vs1 * ustar*2 / ( grav kinvisc )
5774	Einterc = 0.0_wp
5775	Reffic = exp( -Stokes**0.5_wp )
5776	ELSE
5777	stokes = vs1 * ustar / ( grav * A_lu(luc) * 1.0E-3_wp )
5778	Einterc = 0.5_wp * ( partsize / (A_lu(luc) * 1.0E-3_wp ) )**2
5779	Reffic = exp( -Stokes**0.5_wp )
5780	END IF
5781	!
5782	!-- when surface is wet all particles do not rebound:
5783	IF ( nwet==1 ) Reffic = 1.0_wp
5784	!
5785	!-- determine impaction efficiency:
5786	Eimpac = ( stokes / ( alfa_lu(luc) + stokes ) )**2
5787	!
5788	!-- sedimentation resistance:
5789	rs = 1.0_wp / ( epsilon0 * MAX( 1.0E-5_wp, ustar ) * ( Ebrown + Eimpac + Einterc ) * Reffic )
5790
5791	!-- deposition velocity according to Seinfeld and Pandis (2006; eq 19.7):
5792	!--
5793	!-- 1
5794	!-- vd = ------------------ + vs
5795	!-- Ra + Rs + RaRsvs
5796	!--
5797	!-- where: Rs = Rb (in Seinfeld and Pandis, 2006)
5798
5799	vd = 1.0_wp / ( ftop_lu + rs + ftop_lu * rs * vs1) + vs1
5800
5801
5802	END SUBROUTINE drydepo_aero_zhang_vd
5803
5804
5805	!-------------------------------------------------------------------------------------
5806	!> Compute quasi-laminar boundary layer resistance as a function of landuse and tracer
5807	!> Original EMEP formulation by (Simpson et al, 2003) is used
5808	!-------------------------------------------------------------------------------------
5809	SUBROUTINE get_rb_cell( is_water, z0h, ustar, diffusivity, rb )
5810
5811	!
5812	!-- in/out
5813
5814	LOGICAL , INTENT(IN) :: is_water
5815
5816	REAL(wp), INTENT(IN) :: z0h !< roughness length for heat
5817	REAL(wp), INTENT(IN) :: ustar !< friction velocity
5818	REAL(wp), INTENT(IN) :: diffusivity !< coefficient of diffusivity
5819
5820	REAL(wp), INTENT(OUT) :: rb !< boundary layer resistance
5821	!
5822	!-- const
5823
5824	REAL(wp), PARAMETER :: thk = 0.19e-4 !< thermal diffusivity of dry air 20 C
5825	REAL(wp), PARAMETER :: kappa_stab = 0.35 !< von Karman constant
5826	!
5827	!-- Next line is to avoid compiler warning about unused variable
5828	IF ( is_water .OR. ( z0h + kappa_stab ) > 0.0_wp ) CONTINUE
5829	!
5830	!-- Use Simpson et al. (2003)
5831	!-- @TODO: Check rb over water calculation, until then leave commented lines
5832	!-- IF ( is_water ) THEN
5833	!-- org: rb = 1.0_wp / (kappa_stabMAX(0.01_wp,ustar)) log(z0h/diffusivitykappa_stabMAX(0.01_wp,ustar))
5834	!-- rb = 1.0_wp / (kappa_stabMAX(0.1_wp,ustar)) log(z0h/diffusivitykappa_stabMAX(0.1_wp,ustar))
5835	!-- ELSE
5836	rb = 5.0_wp / MAX( 0.01_wp, ustar ) * ( thk / diffusivity )**0.67_wp
5837	!-- END IF
5838
5839	END SUBROUTINE get_rb_cell
5840
5841
5842	!-----------------------------------------------------------------
5843	!> Compute water vapor partial pressure (e_w)
5844	!> given specific humidity Q [(kg water)/(kg air)].
5845	!>
5846	!> Use that gas law for volume V with temperature T
5847	!> holds for the total mixture as well as the water part:
5848	!>
5849	!> R T / V = p_air / n_air = p_water / n_water
5850	!>
5851	!> thus:
5852	!>
5853	!> p_water = p_air n_water / n_air
5854	!>
5855	!> Use:
5856	!> n_air = m_air / xm_air
5857	!> [kg air] / [(kg air)/(mole air)]
5858	!> and:
5859	!> n_water = m_air * Q / xm_water
5860	!> [kg water] / [(kg water)/(mole water)]
5861	!> thus:
5862	!> p_water = p_air Q / (xm_water/xm_air)
5863	!------------------------------------------------------------------
5864
5865	ELEMENTAL FUNCTION watervaporpartialpressure( q, p ) RESULT( p_w )
5866
5867	!
5868	!-- in/out
5869
5870	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5871	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5872
5873	REAL(wp) :: p_w !< water vapor partial pressure [Pa]
5874	!
5875	!-- const
5876
5877	REAL(wp), PARAMETER :: eps = xm_h2o / xm_air !< mole mass ratio ~ 0.622
5878	!
5879	!-- partial pressure of water vapor:
5880	p_w = p * q / eps
5881
5882	END function watervaporpartialpressure
5883
5884
5885	!------------------------------------------------------------------
5886	!> Saturation vapor pressure.
5887	!> From (Stull 1988, eq. 7.5.2d):
5888	!>
5889	!> e_sat = p0 exp( 17.67 * (T-273.16) / (T-29.66) ) [Pa]
5890	!>
5891	!> where:
5892	!> p0 = 611.2 [Pa] : reference pressure
5893	!>
5894	!> Arguments:
5895	!> T [K] : air temperature
5896	!> Result:
5897	!> e_sat_w [Pa] : saturation vapor pressure
5898	!>
5899	!> References:
5900	!> Roland B. Stull, 1988
5901	!> An introduction to boundary layer meteorology.
5902	!-----------------------------------------------------------------
5903
5904	ELEMENTAL FUNCTION saturationvaporpressure( t ) RESULT( e_sat_w )
5905
5906	!
5907	!-- in/out
5908
5909	REAL(wp), INTENT(IN) :: t !< temperature [K]
5910
5911	REAL(wp) :: e_sat_w !< saturation vapor pressure [Pa]
5912	!
5913	!-- const
5914	REAL(wp), PARAMETER :: p0 = 611.2 !< base pressure [Pa]
5915	!
5916	!-- saturation vapor pressure:
5917	e_sat_w = p0 * exp( 17.67_wp * ( t - 273.16_wp ) / ( t - 29.66_wp ) ) !< [Pa]
5918
5919	END FUNCTION saturationvaporpressure
5920
5921
5922	!------------------------------------------------------------------------
5923	!> Relative humidity RH [%] is by definition:
5924	!>
5925	!> e_w water vapor partial pressure
5926	!> Rh = -------- * 100
5927	!> e_sat_w saturation vapor pressure
5928	!------------------------------------------------------------------------
5929
5930	ELEMENTAL FUNCTION relativehumidity_from_specifichumidity( q, t, p ) RESULT( rh )
5931
5932	!
5933	!-- in/out
5934
5935	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5936	REAL(wp), INTENT(IN) :: t !< temperature [K]
5937	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5938
5939	REAL(wp) :: rh !< relative humidity [%]
5940	!
5941	!-- relative humidity:
5942	rh = watervaporpartialpressure( q, p ) / saturationvaporpressure( t ) * 100.0_wp
5943
5944	END FUNCTION relativehumidity_from_specifichumidity
5945
5946
5947	END MODULE chemistry_model_mod

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