Home

Context Navigation

source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 4115

Last change on this file since 4115 was 4115, checked in by suehring, 6 years ago
Bugfix in setting flags inidicating wall-bounded grid-points (used for control TKE production near walls); Bugfix in chemistry decycling initialization
Property svn:keywords set to `Id`
File size: 239.2 KB

Line
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 4115 2019-07-24 12:50:49Z suehring $
29	! Fix faulty IF statement in decycling initialization
30	!
31	! 4110 2019-07-22 17:05:21Z suehring
32	! - Decycling boundary conditions are only set at the ghost points not on the
33	! prognostic grid points
34	! - Allocation and initialization of special advection flags cs_advc_flags_s
35	! used for chemistry. These are exclusively used for chemical species in
36	! order to distinguish from the usually-used flags which might be different
37	! when decycling is applied in combination with cyclic boundary conditions.
38	! Moreover, cs_advc_flags_s considers extended zones around buildings where
39	! first-order upwind scheme is applied for the horizontal advection terms,
40	! in order to overcome high concentration peaks due to stationary numerical
41	! oscillations caused by horizontal advection discretization.
42	!
43	! 4109 2019-07-22 17:00:34Z suehring
44	! Slightly revise setting of boundary conditions at horizontal walls, use
45	! data-structure offset index instead of pre-calculate it for each facing
46	!
47	! 4080 2019-07-09 18:17:37Z suehring
48	! Restore accidantly removed limitation to positive values
49	!
50	! 4079 2019-07-09 18:04:41Z suehring
51	! Application of monotonic flux limiter for the vertical scalar advection
52	! up to the topography top (only for the cache-optimized version at the
53	! moment).
54	!
55	! 4069 2019-07-01 14:05:51Z Giersch
56	! Masked output running index mid has been introduced as a local variable to
57	! avoid runtime error (Loop variable has been modified) in time_integration
58	!
59	! 4029 2019-06-14 14:04:35Z raasch
60	! nest_chemistry option removed
61	!
62	! 4004 2019-05-24 11:32:38Z suehring
63	! in subroutine chem_parin check emiss_lod / mod_emis only
64	! when emissions_anthropogenic is activated in namelist (E.C. Chan)
65	!
66	! 3968 2019-05-13 11:04:01Z suehring
67	! - added "emiss_lod" which serves the same function as "mode_emis"
68	! both will be synchronized with emiss_lod having pirority over
69	! mode_emis (see informational messages)
70	! - modified existing error message and introduced new informational messages
71	! - CM0436 - now also applies to invalid LOD settings
72	! - CM0463 - emiss_lod take precedence in case of conflict with mod_emis
73	! - CM0464 - emiss_lod valued assigned based on mode_emis if undefined
74	!
75	! 3930 2019-04-24 14:57:18Z forkel
76	! Changed chem_non_transport_physics to chem_non_advective_processes
77	!
78	!
79	! 3929 2019-04-24 12:52:08Z banzhafs
80	! Correct/complete module_interface introduction for chemistry model
81	! Add subroutine chem_exchange_horiz_bounds
82	! Bug fix deposition
83	!
84	! 3784 2019-03-05 14:16:20Z banzhafs
85	! 2D output of emission fluxes
86	!
87	! 3784 2019-03-05 14:16:20Z banzhafs
88	! Bugfix, uncomment erroneous commented variable used for dry deposition.
89	! Bugfix in 3D emission output.
90	!
91	! 3784 2019-03-05 14:16:20Z banzhafs
92	! Changes related to global restructuring of location messages and introduction
93	! of additional debug messages
94	!
95	! 3784 2019-03-05 14:16:20Z banzhafs
96	! some formatting of the deposition code
97	!
98	! 3784 2019-03-05 14:16:20Z banzhafs
99	! some formatting
100	!
101	! 3784 2019-03-05 14:16:20Z banzhafs
102	! added cs_mech to USE chem_gasphase_mod
103	!
104	! 3784 2019-03-05 14:16:20Z banzhafs
105	! renamed get_mechanismname to get_mechanism_name
106	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
107	!
108	! 3784 2019-03-05 14:16:20Z banzhafs
109	! Unused variables removed/taken care of
110	!
111	!
112	! 3784 2019-03-05 14:16:20Z forkel
113	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
114	!
115	!
116	! 3783 2019-03-05 13:23:50Z forkel
117	! Removed forgotte write statements an some unused variables (did not touch the
118	! parts related to deposition)
119	!
120	!
121	! 3780 2019-03-05 11:19:45Z forkel
122	! Removed READ from unit 10, added CALL get_mechanismname
123	!
124	!
125	! 3767 2019-02-27 08:18:02Z raasch
126	! unused variable for file index removed from rrd-subroutines parameter list
127	!
128	! 3738 2019-02-12 17:00:45Z suehring
129	! Clean-up debug prints
130	!
131	! 3737 2019-02-12 16:57:06Z suehring
132	! Enable mesoscale offline nesting for chemistry variables as well as
133	! initialization of chemistry via dynamic input file.
134	!
135	! 3719 2019-02-06 13:10:18Z kanani
136	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call
137	! to prognostic_equations for better overview
138	!
139	! 3700 2019-01-26 17:03:42Z knoop
140	! Some interface calls moved to module_interface + cleanup
141	!
142	! 3664 2019-01-09 14:00:37Z forkel
143	! Replaced misplaced location message by @todo
144	!
145	!
146	! 3654 2019-01-07 16:31:57Z suehring
147	! Disable misplaced location message
148	!
149	! 3652 2019-01-07 15:29:59Z forkel
150	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
151	!
152	!
153	! 3646 2018-12-28 17:58:49Z kanani
154	! Bugfix: use time_since_reference_point instead of simulated_time (relevant
155	! when using wall/soil spinup)
156	!
157	! 3643 2018-12-24 13:16:19Z knoop
158	! Bugfix: set found logical correct in chem_data_output_2d
159	!
160	! 3638 2018-12-20 13:18:23Z forkel
161	! Added missing conversion factor fr2ppm for qvap
162	!
163	!
164	! 3637 2018-12-20 01:51:36Z knoop
165	! Implementation of the PALM module interface
166	!
167	! 3636 2018-12-19 13:48:34Z raasch
168	! nopointer option removed
169	!
170	! 3611 2018-12-07 14:14:11Z banzhafs
171	! Minor formatting
172	!
173	! 3600 2018-12-04 13:49:07Z banzhafs
174	! Code update to comply PALM coding rules
175	! Bug fix in par_dir_diff subroutine
176	! Small fixes (corrected 'conastant', added 'Unused')
177	!
178	! 3586 2018-11-30 13:20:29Z dom_dwd_user
179	! Changed character lenth of name in species_def and photols_def to 15
180	!
181	! 3570 2018-11-27 17:44:21Z kanani
182	! resler:
183	! Break lines at 132 characters
184	!
185	! 3543 2018-11-20 17:06:15Z suehring
186	! Remove tabs
187	!
188	! 3542 2018-11-20 17:04:13Z suehring
189	! working precision added to make code Fortran 2008 conform
190	!
191	! 3458 2018-10-30 14:51:23Z kanani
192	! from chemistry branch r3443, banzhafs, basit:
193	! replace surf_lsm_h%qv1(m) by q(k,j,i) for mixing ratio in chem_depo
194	!
195	! bug fix in chem_depo: allow different surface fractions for one
196	! surface element and set lai to zero for non vegetated surfaces
197	! bug fixed in chem_data_output_2d
198	! bug fix in chem_depo subroutine
199	! added code on deposition of gases and particles
200	! removed cs_profile_name from chem_parin
201	! bug fixed in output profiles and code cleaned
202	!
203	! 3449 2018-10-29 19:36:56Z suehring
204	! additional output - merged from branch resler
205	!
206	! 3438 2018-10-28 19:31:42Z pavelkrc
207	! Add terrain-following masked output
208	!
209	! 3373 2018-10-18 15:25:56Z kanani
210	! Remove MPI_Abort, replace by message
211	!
212	! 3318 2018-10-08 11:43:01Z sward
213	! Fixed faulty syntax of message string
214	!
215	! 3298 2018-10-02 12:21:11Z kanani
216	! Add remarks (kanani)
217	! Merge with trunk, replaced cloud_physics by bulk_cloud_model 28.09.2018 forkel
218	! Subroutines header and chem_check_parameters added 25.09.2018 basit
219	! Removed chem_emission routine now declared in chem_emissions.f90 30.07.2018 ERUSSO
220	! Introduced emissions namelist parameters 30.07.2018 ERUSSO
221	!
222	! Timestep steering added in subroutine chem_integrate_ij and
223	! output of chosen solver in chem_parin added 30.07.2018 ketelsen
224	!
225	! chem_check_data_output_pr: added unit for PM compounds 20.07.2018 forkel
226	! replaced : by nzb+1:nzt for pt,q,ql (found by kk) 18.07.2018 forkel
227	! debugged restart run for chem species 06.07.2018 basit
228	! reorganized subroutines in alphabetical order. 27.06.2018 basit
229	! subroutine chem_parin updated for profile output 27.06.2018 basit
230	! Added humidity arrays to USE section and tmp_qvap in chem_integrate 26.6.2018 forkel
231	! Merged chemistry with with trunk (nzb_do and nzt_do in 3d output) 26.6.2018 forkel
232	!
233	! reorganized subroutines in alphabetical order. basit 22.06.2018
234	! subroutine chem_parin updated for profile output basit 22.06.2018
235	! subroutine chem_statistics added
236	! subroutine chem_check_data_output_pr add 21.06.2018 basit
237	! subroutine chem_data_output_mask added 20.05.2018 basit
238	! subroutine chem_data_output_2d added 20.05.2018 basit
239	! subroutine chem_statistics added 04.06.2018 basit
240	! subroutine chem_emissions: Set cssws to zero before setting values 20.03.2018 forkel
241	! subroutine chem_emissions: Introduced different conversion factors
242	! for PM and gaseous compounds 15.03.2018 forkel
243	! subroutine chem_emissions updated to take variable number of chem_spcs and
244	! emission factors. 13.03.2018 basit
245	! chem_boundary_conds_decycle improved. 05.03.2018 basit
246	! chem_boundary_conds_decycle subroutine added 21.02.2018 basit
247	! chem_init_profiles subroutines re-activated after correction 21.02.2018 basit
248	!
249	!
250	! 3293 2018-09-28 12:45:20Z forkel
251	! Modularization of all bulk cloud physics code components
252	!
253	! 3248 2018-09-14 09:42:06Z sward
254	! Minor formating changes
255	!
256	! 3246 2018-09-13 15:14:50Z sward
257	! Added error handling for input namelist via parin_fail_message
258	!
259	! 3241 2018-09-12 15:02:00Z raasch
260	! +nest_chemistry
261	!
262	! 3209 2018-08-27 16:58:37Z suehring
263	! Rename flags indicating outflow boundary conditions
264	!
265	! 3182 2018-07-27 13:36:03Z suehring
266	! Revise output of surface quantities in case of overhanging structures
267	!
268	! 3045 2018-05-28 07:55:41Z Giersch
269	! error messages revised
270	!
271	! 3014 2018-05-09 08:42:38Z maronga
272	! Bugfix: nzb_do and nzt_do were not used for 3d data output
273	!
274	! 3004 2018-04-27 12:33:25Z Giersch
275	! Comment concerning averaged data output added
276	!
277	! 2932 2018-03-26 09:39:22Z maronga
278	! renamed chemistry_par to chemistry_parameters
279	!
280	! 2894 2018-03-15 09:17:58Z Giersch
281	! Calculations of the index range of the subdomain on file which overlaps with
282	! the current subdomain are already done in read_restart_data_mod,
283	! chem_last_actions was renamed to chem_wrd_local, chem_read_restart_data was
284	! renamed to chem_rrd_local, chem_write_var_list was renamed to
285	! chem_wrd_global, chem_read_var_list was renamed to chem_rrd_global,
286	! chem_skip_var_list has been removed, variable named found has been
287	! introduced for checking if restart data was found, reading of restart strings
288	! has been moved completely to read_restart_data_mod, chem_rrd_local is already
289	! inside the overlap loop programmed in read_restart_data_mod, todo list has
290	! bees extended, redundant characters in chem_wrd_local have been removed,
291	! the marker * end chemistry * is not necessary anymore, strings and their
292	! respective lengths are written out and read now in case of restart runs to
293	! get rid of prescribed character lengths
294	!
295	! 2815 2018-02-19 11:29:57Z suehring
296	! Bugfix in restart mechanism,
297	! rename chem_tendency to chem_prognostic_equations,
298	! implement vector-optimized version of chem_prognostic_equations,
299	! some clean up (incl. todo list)
300	!
301	! 2773 2018-01-30 14:12:54Z suehring
302	! Declare variables required for nesting as public
303	!
304	! 2772 2018-01-29 13:10:35Z suehring
305	! Bugfix in string handling
306	!
307	! 2768 2018-01-24 15:38:29Z kanani
308	! Shorten lines to maximum length of 132 characters
309	!
310	! 2766 2018-01-22 17:17:47Z kanani
311	! Removed preprocessor directive __chem
312	!
313	! 2756 2018-01-16 18:11:14Z suehring
314	! Fill values in 3D output introduced.
315	!
316	! 2718 2018-01-02 08:49:38Z maronga
317	! Initial revision
318	!
319	!
320	!
321	!
322	! Authors:
323	! --------
324	! @author Renate Forkel
325	! @author Farah Kanani-Suehring
326	! @author Klaus Ketelsen
327	! @author Basit Khan
328	! @author Sabine Banzhaf
329	!
330	!
331	!------------------------------------------------------------------------------!
332	! Description:
333	! ------------
334	!> Chemistry model for PALM-4U
335	!> @todo Extend chem_species type by nspec and nvar as addititional elements (RF)
336	!> @todo Check possibility to reduce dimension of chem_species%conc from nspec to nvar (RF)
337	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
338	!> allowed to use the chemistry model in a precursor run and additionally
339	!> not using it in a main run
340	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
341	!> @todo Separate boundary conditions for each chem spcs to be implemented
342	!> @todo Currently only total concentration are calculated. Resolved, parameterized
343	!> and chemistry fluxes although partially and some completely coded but
344	!> are not operational/activated in this version. bK.
345	!> @todo slight differences in passive scalar and chem spcs when chem reactions
346	!> turned off. Need to be fixed. bK
347	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
348	!> @todo chemistry error messages
349	!
350	!------------------------------------------------------------------------------!
351
352	MODULE chemistry_model_mod
353
354	USE advec_s_pw_mod, &
355	ONLY: advec_s_pw
356
357	USE advec_s_up_mod, &
358	ONLY: advec_s_up
359
360	USE advec_ws, &
361	ONLY: advec_s_ws, ws_init_flags_scalar
362
363	USE diffusion_s_mod, &
364	ONLY: diffusion_s
365
366	USE kinds, &
367	ONLY: iwp, wp
368
369	USE indices, &
370	ONLY: advc_flags_s, &
371	nbgp, nx, nxl, nxlg, nxr, nxrg, ny, nyn, nyng, nys, nysg, nz, nzb, nzt, wall_flags_0
372
373	USE pegrid, &
374	ONLY: myid, threads_per_task
375
376	USE bulk_cloud_model_mod, &
377	ONLY: bulk_cloud_model
378
379	USE control_parameters, &
380	ONLY: bc_lr_cyc, bc_ns_cyc, &
381	bc_dirichlet_l, &
382	bc_dirichlet_n, &
383	bc_dirichlet_r, &
384	bc_dirichlet_s, &
385	bc_radiation_l, &
386	bc_radiation_n, &
387	bc_radiation_r, &
388	bc_radiation_s, &
389	debug_output, &
390	dt_3d, humidity, initializing_actions, message_string, &
391	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
392	max_pr_user, &
393	monotonic_limiter_z, &
394	scalar_advec, &
395	timestep_scheme, use_prescribed_profile_data, ws_scheme_sca, air_chemistry
396
397	USE arrays_3d, &
398	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
399
400	USE chem_gasphase_mod, &
401	ONLY: atol, chem_gasphase_integrate, cs_mech, get_mechanism_name, nkppctrl, &
402	nmaxfixsteps, nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
403
404	USE chem_modules
405
406	USE chem_photolysis_mod, &
407	ONLY: photolysis_control
408
409	USE cpulog, &
410	ONLY: cpu_log, log_point_s
411
412	USE statistics
413
414	USE surface_mod, &
415	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
416
417	IMPLICIT NONE
418
419	PRIVATE
420	SAVE
421
422	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1 !< pointer for swapping of timelevels for conc
423	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2 !< pointer for swapping of timelevels for conc
424	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3 !< pointer for swapping of timelevels for conc
425	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av !< averaged concentrations of chemical species
426	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1 !< pointer for phtolysis frequncies
427	!< (only 1 timelevel required)
428	INTEGER, DIMENSION(nkppctrl) :: icntrl !< 20 integer parameters for fine tuning KPP code
429	!< (e.g. solver type)
430	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< 20 real parameters for fine tuning of KPP code
431	!< (e.g starting internal timestep of solver)
432	!
433	!-- Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
434	!-- approproate for chemicals compounds since they may accumulate too much.
435	!-- If no proper boundary conditions from a DYNAMIC input file are available,
436	!-- de-cycling applies the initial profiles at the inflow boundaries for
437	!-- Dirichlet boundary conditions
438	LOGICAL :: decycle_chem_lr = .FALSE. !< switch for setting decycling in left-right direction
439	LOGICAL :: decycle_chem_ns = .FALSE. !< switch for setting decycling in south-norht direction
440	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
441	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
442	!< Decycling method at horizontal boundaries,
443	!< 1=left, 2=right, 3=south, 4=north
444	!< dirichlet = initial size distribution and
445	!< chemical composition set for the ghost and
446	!< first three layers
447	!< neumann = zero gradient
448
449	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
450
451	!
452	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
453	!
454	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
455	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
456	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
457	!
458	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
459	INTEGER(iwp) :: ilu_grass = 1
460	INTEGER(iwp) :: ilu_arable = 2
461	INTEGER(iwp) :: ilu_permanent_crops = 3
462	INTEGER(iwp) :: ilu_coniferous_forest = 4
463	INTEGER(iwp) :: ilu_deciduous_forest = 5
464	INTEGER(iwp) :: ilu_water_sea = 6
465	INTEGER(iwp) :: ilu_urban = 7
466	INTEGER(iwp) :: ilu_other = 8
467	INTEGER(iwp) :: ilu_desert = 9
468	INTEGER(iwp) :: ilu_ice = 10
469	INTEGER(iwp) :: ilu_savanna = 11
470	INTEGER(iwp) :: ilu_tropical_forest = 12
471	INTEGER(iwp) :: ilu_water_inland = 13
472	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
473	INTEGER(iwp) :: ilu_semi_natural_veg = 15
474
475	!
476	!-- NH3/SO2 ratio regimes:
477	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
478	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
479	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
480	!
481	!-- Default:
482	INTEGER, PARAMETER :: iratns_default = iratns_low
483	!
484	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
485	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
486	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
487	!
488	!-- Set temperatures per land use for f_temp
489	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
490	12.0, 0.0, -999., 12.0, 8.0/)
491	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
492	26.0, 20.0, -999., 26.0, 24.0 /)
493	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
494	40.0, 35.0, -999., 40.0, 39.0 /)
495	!
496	!-- Set f_min:
497	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, &
498	0.1, -999., 0.01, 0.04/)
499
500	!
501	!-- Set maximal conductance (m/s)
502	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
503	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
504	270., 150., -999., 300., 422./)/41000.
505	!
506	!-- Set max, min for vapour pressure deficit vpd
507	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, &
508	1.0, -999., 0.9, 2.8/)
509	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, &
510	3.25, -999., 2.8, 4.5/)
511
512	PUBLIC nreact
513	PUBLIC nspec !< number of gas phase chemical species including constant compound (e.g. N2)
514	PUBLIC nvar !< number of variable gas phase chemical species (nvar <= nspec)
515	PUBLIC spc_names !< names of gas phase chemical species (come from KPP) (come from KPP)
516	PUBLIC spec_conc_2
517	!
518	!-- Interface section
519	INTERFACE chem_3d_data_averaging
520	MODULE PROCEDURE chem_3d_data_averaging
521	END INTERFACE chem_3d_data_averaging
522
523	INTERFACE chem_boundary_conds
524	MODULE PROCEDURE chem_boundary_conds
525	MODULE PROCEDURE chem_boundary_conds_decycle
526	END INTERFACE chem_boundary_conds
527
528	INTERFACE chem_check_data_output
529	MODULE PROCEDURE chem_check_data_output
530	END INTERFACE chem_check_data_output
531
532	INTERFACE chem_data_output_2d
533	MODULE PROCEDURE chem_data_output_2d
534	END INTERFACE chem_data_output_2d
535
536	INTERFACE chem_data_output_3d
537	MODULE PROCEDURE chem_data_output_3d
538	END INTERFACE chem_data_output_3d
539
540	INTERFACE chem_data_output_mask
541	MODULE PROCEDURE chem_data_output_mask
542	END INTERFACE chem_data_output_mask
543
544	INTERFACE chem_check_data_output_pr
545	MODULE PROCEDURE chem_check_data_output_pr
546	END INTERFACE chem_check_data_output_pr
547
548	INTERFACE chem_check_parameters
549	MODULE PROCEDURE chem_check_parameters
550	END INTERFACE chem_check_parameters
551
552	INTERFACE chem_define_netcdf_grid
553	MODULE PROCEDURE chem_define_netcdf_grid
554	END INTERFACE chem_define_netcdf_grid
555
556	INTERFACE chem_header
557	MODULE PROCEDURE chem_header
558	END INTERFACE chem_header
559
560	INTERFACE chem_init_arrays
561	MODULE PROCEDURE chem_init_arrays
562	END INTERFACE chem_init_arrays
563
564	INTERFACE chem_init
565	MODULE PROCEDURE chem_init
566	END INTERFACE chem_init
567
568	INTERFACE chem_init_profiles
569	MODULE PROCEDURE chem_init_profiles
570	END INTERFACE chem_init_profiles
571
572	INTERFACE chem_integrate
573	MODULE PROCEDURE chem_integrate_ij
574	END INTERFACE chem_integrate
575
576	INTERFACE chem_parin
577	MODULE PROCEDURE chem_parin
578	END INTERFACE chem_parin
579
580	INTERFACE chem_actions
581	MODULE PROCEDURE chem_actions
582	MODULE PROCEDURE chem_actions_ij
583	END INTERFACE chem_actions
584
585	INTERFACE chem_non_advective_processes
586	MODULE PROCEDURE chem_non_advective_processes
587	MODULE PROCEDURE chem_non_advective_processes_ij
588	END INTERFACE chem_non_advective_processes
589
590	INTERFACE chem_exchange_horiz_bounds
591	MODULE PROCEDURE chem_exchange_horiz_bounds
592	END INTERFACE chem_exchange_horiz_bounds
593
594	INTERFACE chem_prognostic_equations
595	MODULE PROCEDURE chem_prognostic_equations
596	MODULE PROCEDURE chem_prognostic_equations_ij
597	END INTERFACE chem_prognostic_equations
598
599	INTERFACE chem_rrd_local
600	MODULE PROCEDURE chem_rrd_local
601	END INTERFACE chem_rrd_local
602
603	INTERFACE chem_statistics
604	MODULE PROCEDURE chem_statistics
605	END INTERFACE chem_statistics
606
607	INTERFACE chem_swap_timelevel
608	MODULE PROCEDURE chem_swap_timelevel
609	END INTERFACE chem_swap_timelevel
610
611	INTERFACE chem_wrd_local
612	MODULE PROCEDURE chem_wrd_local
613	END INTERFACE chem_wrd_local
614
615	INTERFACE chem_depo
616	MODULE PROCEDURE chem_depo
617	END INTERFACE chem_depo
618
619	INTERFACE drydepos_gas_depac
620	MODULE PROCEDURE drydepos_gas_depac
621	END INTERFACE drydepos_gas_depac
622
623	INTERFACE rc_special
624	MODULE PROCEDURE rc_special
625	END INTERFACE rc_special
626
627	INTERFACE rc_gw
628	MODULE PROCEDURE rc_gw
629	END INTERFACE rc_gw
630
631	INTERFACE rw_so2
632	MODULE PROCEDURE rw_so2
633	END INTERFACE rw_so2
634
635	INTERFACE rw_nh3_sutton
636	MODULE PROCEDURE rw_nh3_sutton
637	END INTERFACE rw_nh3_sutton
638
639	INTERFACE rw_constant
640	MODULE PROCEDURE rw_constant
641	END INTERFACE rw_constant
642
643	INTERFACE rc_gstom
644	MODULE PROCEDURE rc_gstom
645	END INTERFACE rc_gstom
646
647	INTERFACE rc_gstom_emb
648	MODULE PROCEDURE rc_gstom_emb
649	END INTERFACE rc_gstom_emb
650
651	INTERFACE par_dir_diff
652	MODULE PROCEDURE par_dir_diff
653	END INTERFACE par_dir_diff
654
655	INTERFACE rc_get_vpd
656	MODULE PROCEDURE rc_get_vpd
657	END INTERFACE rc_get_vpd
658
659	INTERFACE rc_gsoil_eff
660	MODULE PROCEDURE rc_gsoil_eff
661	END INTERFACE rc_gsoil_eff
662
663	INTERFACE rc_rinc
664	MODULE PROCEDURE rc_rinc
665	END INTERFACE rc_rinc
666
667	INTERFACE rc_rctot
668	MODULE PROCEDURE rc_rctot
669	END INTERFACE rc_rctot
670
671	! INTERFACE rc_comp_point_rc_eff
672	! MODULE PROCEDURE rc_comp_point_rc_eff
673	! END INTERFACE rc_comp_point_rc_eff
674
675	INTERFACE drydepo_aero_zhang_vd
676	MODULE PROCEDURE drydepo_aero_zhang_vd
677	END INTERFACE drydepo_aero_zhang_vd
678
679	INTERFACE get_rb_cell
680	MODULE PROCEDURE get_rb_cell
681	END INTERFACE get_rb_cell
682
683
684
685	PUBLIC chem_3d_data_averaging, chem_boundary_conds, &
686	chem_boundary_conds_decycle, chem_check_data_output, &
687	chem_check_data_output_pr, chem_check_parameters, &
688	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
689	chem_define_netcdf_grid, chem_header, chem_init, chem_init_arrays, &
690	chem_init_profiles, chem_integrate, chem_parin, &
691	chem_actions, chem_prognostic_equations, chem_rrd_local, &
692	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo, &
693	chem_non_advective_processes, chem_exchange_horiz_bounds
694
695	CONTAINS
696
697
698	!------------------------------------------------------------------------------!
699	! Description:
700	! ------------
701	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
702	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
703	!> the allocation is required (in any mode). Attention: If you just specify an
704	!> averaged output quantity in the _p3dr file during restarts the first output
705	!> includes the time between the beginning of the restart run and the first
706	!> output time (not necessarily the whole averaging_interval you have
707	!> specified in your _p3d/_p3dr file )
708	!------------------------------------------------------------------------------!
709	SUBROUTINE chem_3d_data_averaging( mode, variable )
710
711
712	USE control_parameters
713
714	CHARACTER (LEN=*) :: mode !<
715	CHARACTER (LEN=*) :: variable !<
716
717	LOGICAL :: match_def !< flag indicating default-type surface
718	LOGICAL :: match_lsm !< flag indicating natural-type surface
719	LOGICAL :: match_usm !< flag indicating urban-type surface
720
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) :: m !< running index surface type
725	INTEGER(iwp) :: lsp !< running index for chem spcs
726
727	IF ( (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_') ) THEN
728
729	IF ( mode == 'allocate' ) THEN
730
731	DO lsp = 1, nspec
732	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
733	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
734	chem_species(lsp)%conc_av = 0.0_wp
735	ENDIF
736	ENDDO
737
738	ELSEIF ( mode == 'sum' ) THEN
739
740	DO lsp = 1, nspec
741	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
742	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
743	DO i = nxlg, nxrg
744	DO j = nysg, nyng
745	DO k = nzb, nzt+1
746	chem_species(lsp)%conc_av(k,j,i) = &
747	chem_species(lsp)%conc_av(k,j,i) + &
748	chem_species(lsp)%conc(k,j,i)
749	ENDDO
750	ENDDO
751	ENDDO
752	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
753	DO i = nxl, nxr
754	DO j = nys, nyn
755	match_def = surf_def_h(0)%start_index(j,i) <= &
756	surf_def_h(0)%end_index(j,i)
757	match_lsm = surf_lsm_h%start_index(j,i) <= &
758	surf_lsm_h%end_index(j,i)
759	match_usm = surf_usm_h%start_index(j,i) <= &
760	surf_usm_h%end_index(j,i)
761
762	IF ( match_def ) THEN
763	m = surf_def_h(0)%end_index(j,i)
764	chem_species(lsp)%cssws_av(j,i) = &
765	chem_species(lsp)%cssws_av(j,i) + &
766	surf_def_h(0)%cssws(lsp,m)
767	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
768	m = surf_lsm_h%end_index(j,i)
769	chem_species(lsp)%cssws_av(j,i) = &
770	chem_species(lsp)%cssws_av(j,i) + &
771	surf_lsm_h%cssws(lsp,m)
772	ELSEIF ( match_usm ) THEN
773	m = surf_usm_h%end_index(j,i)
774	chem_species(lsp)%cssws_av(j,i) = &
775	chem_species(lsp)%cssws_av(j,i) + &
776	surf_usm_h%cssws(lsp,m)
777	ENDIF
778	ENDDO
779	ENDDO
780	ENDIF
781	ENDDO
782
783	ELSEIF ( mode == 'average' ) THEN
784
785	DO lsp = 1, nspec
786	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
787	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
788	DO i = nxlg, nxrg
789	DO j = nysg, nyng
790	DO k = nzb, nzt+1
791	chem_species(lsp)%conc_av(k,j,i) = &
792	chem_species(lsp)%conc_av(k,j,i) / &
793	REAL( average_count_3d, KIND=wp )
794	ENDDO
795	ENDDO
796	ENDDO
797
798	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
799	DO i = nxlg, nxrg
800	DO j = nysg, nyng
801	chem_species(lsp)%cssws_av(j,i) = &
802	chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
803	ENDDO
804	ENDDO
805	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
806	ENDIF
807	ENDDO
808	ENDIF
809
810	ENDIF
811
812	END SUBROUTINE chem_3d_data_averaging
813
814
815	!------------------------------------------------------------------------------!
816	! Description:
817	! ------------
818	!> Subroutine to initialize and set all boundary conditions for chemical species
819	!------------------------------------------------------------------------------!
820	SUBROUTINE chem_boundary_conds( mode )
821
822	USE control_parameters, &
823	ONLY: bc_radiation_l, bc_radiation_n, bc_radiation_r, bc_radiation_s
824
825	USE arrays_3d, &
826	ONLY: dzu
827
828	USE surface_mod, &
829	ONLY: bc_h
830
831	CHARACTER (LEN=*), INTENT(IN) :: mode
832	INTEGER(iwp) :: i !< grid index x direction.
833	INTEGER(iwp) :: j !< grid index y direction.
834	INTEGER(iwp) :: k !< grid index z direction.
835	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
836	INTEGER(iwp) :: m !< running index surface elements.
837	INTEGER(iwp) :: lsp !< running index for chem spcs.
838
839
840	SELECT CASE ( TRIM( mode ) )
841	CASE ( 'init' )
842
843	IF ( bc_cs_b == 'dirichlet' ) THEN
844	ibc_cs_b = 0
845	ELSEIF ( bc_cs_b == 'neumann' ) THEN
846	ibc_cs_b = 1
847	ELSE
848	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
849	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 )
850	ENDIF
851	!
852	!-- Set Integer flags and check for possible erroneous settings for top
853	!-- boundary condition.
854	IF ( bc_cs_t == 'dirichlet' ) THEN
855	ibc_cs_t = 0
856	ELSEIF ( bc_cs_t == 'neumann' ) THEN
857	ibc_cs_t = 1
858	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
859	ibc_cs_t = 2
860	ELSEIF ( bc_cs_t == 'nested' ) THEN
861	ibc_cs_t = 3
862	ELSE
863	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
864	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
865	ENDIF
866
867	CASE ( 'set_bc_bottomtop' )
868	!
869	!-- Boundary condtions for chemical species at horizontal walls
870	DO lsp = 1, nspec
871	IF ( ibc_cs_b == 0 ) THEN
872	DO l = 0, 1
873	!$OMP PARALLEL DO PRIVATE( i, j, k )
874	DO m = 1, bc_h(l)%ns
875	i = bc_h(l)%i(m)
876	j = bc_h(l)%j(m)
877	k = bc_h(l)%k(m)
878	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
879	chem_species(lsp)%conc(k+bc_h(l)%koff,j,i)
880	ENDDO
881	ENDDO
882
883	ELSEIF ( ibc_cs_b == 1 ) THEN
884	!
885	!-- in boundary_conds there is som extra loop over m here for passive tracer
886	DO l = 0, 1
887	!$OMP PARALLEL DO PRIVATE( i, j, k )
888	DO m = 1, bc_h(l)%ns
889	i = bc_h(l)%i(m)
890	j = bc_h(l)%j(m)
891	k = bc_h(l)%k(m)
892	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
893	chem_species(lsp)%conc_p(k,j,i)
894
895	ENDDO
896	ENDDO
897	ENDIF
898	ENDDO ! end lsp loop
899	!
900	!-- Top boundary conditions for chemical species - Should this not be done for all species?
901	IF ( ibc_cs_t == 0 ) THEN
902	DO lsp = 1, nspec
903	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
904	ENDDO
905	ELSEIF ( ibc_cs_t == 1 ) THEN
906	DO lsp = 1, nspec
907	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
908	ENDDO
909	ELSEIF ( ibc_cs_t == 2 ) THEN
910	DO lsp = 1, nspec
911	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
912	ENDDO
913	ENDIF
914
915	CASE ( 'set_bc_lateral' )
916	!
917	!-- Lateral boundary conditions for chem species at inflow boundary
918	!-- are automatically set when chem_species concentration is
919	!-- initialized. The initially set value at the inflow boundary is not
920	!-- touched during time integration, hence, this boundary value remains
921	!-- at a constant value, which is the concentration that flows into the
922	!-- domain.
923	!-- Lateral boundary conditions for chem species at outflow boundary
924
925	IF ( bc_radiation_s ) THEN
926	DO lsp = 1, nspec
927	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
928	ENDDO
929	ELSEIF ( bc_radiation_n ) THEN
930	DO lsp = 1, nspec
931	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
932	ENDDO
933	ELSEIF ( bc_radiation_l ) THEN
934	DO lsp = 1, nspec
935	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
936	ENDDO
937	ELSEIF ( bc_radiation_r ) THEN
938	DO lsp = 1, nspec
939	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
940	ENDDO
941	ENDIF
942
943	END SELECT
944
945	END SUBROUTINE chem_boundary_conds
946
947
948	!------------------------------------------------------------------------------!
949	! Description:
950	! ------------
951	!> Boundary conditions for prognostic variables in chemistry: decycling in the
952	!> x-direction-
953	!> Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
954	!> approproate for chemicals compounds since they may accumulate too much.
955	!> If no proper boundary conditions from a DYNAMIC input file are available,
956	!> de-cycling applies the initial profiles at the inflow boundaries for
957	!> Dirichlet boundary conditions
958	!------------------------------------------------------------------------------!
959	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
960
961
962	INTEGER(iwp) :: boundary !<
963	INTEGER(iwp) :: ee !<
964	INTEGER(iwp) :: copied !<
965	INTEGER(iwp) :: i !<
966	INTEGER(iwp) :: j !<
967	INTEGER(iwp) :: k !<
968	INTEGER(iwp) :: ss !<
969
970	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
971	REAL(wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: cs_3d
972	REAL(wp) :: flag !< flag to mask topography grid points
973
974
975	flag = 0.0_wp
976	!
977	!-- Left and right boundaries
978	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
979
980	DO boundary = 1, 2
981
982	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
983	!
984	!-- Initial profile is copied to ghost and first three layers
985	ss = 1
986	ee = 0
987	IF ( boundary == 1 .AND. nxl == 0 ) THEN
988	ss = nxlg
989	ee = nxl-1
990	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
991	ss = nxr+1
992	ee = nxrg
993	ENDIF
994
995	DO i = ss, ee
996	DO j = nysg, nyng
997	DO k = nzb+1, nzt
998	flag = MERGE( 1.0_wp, 0.0_wp, &
999	BTEST( wall_flags_0(k,j,i), 0 ) )
1000	cs_3d(k,j,i) = cs_pr_init(k) * flag
1001	ENDDO
1002	ENDDO
1003	ENDDO
1004
1005	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
1006	!
1007	!-- The value at the boundary is copied to the ghost layers to simulate
1008	!-- an outlet with zero gradient
1009	ss = 1
1010	ee = 0
1011	IF ( boundary == 1 .AND. nxl == 0 ) THEN
1012	ss = nxlg
1013	ee = nxl-1
1014	copied = nxl
1015	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
1016	ss = nxr+1
1017	ee = nxrg
1018	copied = nxr
1019	ENDIF
1020
1021	DO i = ss, ee
1022	DO j = nysg, nyng
1023	DO k = nzb+1, nzt
1024	flag = MERGE( 1.0_wp, 0.0_wp, &
1025	BTEST( wall_flags_0(k,j,i), 0 ) )
1026	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
1027	ENDDO
1028	ENDDO
1029	ENDDO
1030
1031	ELSE
1032	WRITE(message_string,*) &
1033	'unknown decycling method: decycle_method (', &
1034	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1035	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
1036	1, 2, 0, 6, 0 )
1037	ENDIF
1038	ENDDO
1039	ENDIF
1040	!
1041	!-- South and north boundaries
1042	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
1043
1044	DO boundary = 3, 4
1045
1046	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
1047	!
1048	!-- Initial profile is copied to ghost and first three layers
1049	ss = 1
1050	ee = 0
1051	IF ( boundary == 3 .AND. nys == 0 ) THEN
1052	ss = nysg
1053	ee = nys-1
1054	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1055	ss = nyn+1
1056	ee = nyng
1057	ENDIF
1058
1059	DO i = nxlg, nxrg
1060	DO j = ss, ee
1061	DO k = nzb+1, nzt
1062	flag = MERGE( 1.0_wp, 0.0_wp, &
1063	BTEST( wall_flags_0(k,j,i), 0 ) )
1064	cs_3d(k,j,i) = cs_pr_init(k) * flag
1065	ENDDO
1066	ENDDO
1067	ENDDO
1068
1069
1070	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
1071	!
1072	!-- The value at the boundary is copied to the ghost layers to simulate
1073	!-- an outlet with zero gradient
1074	ss = 1
1075	ee = 0
1076	IF ( boundary == 3 .AND. nys == 0 ) THEN
1077	ss = nysg
1078	ee = nys-1
1079	copied = nys
1080	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1081	ss = nyn+1
1082	ee = nyng
1083	copied = nyn
1084	ENDIF
1085
1086	DO i = nxlg, nxrg
1087	DO j = ss, ee
1088	DO k = nzb+1, nzt
1089	flag = MERGE( 1.0_wp, 0.0_wp, &
1090	BTEST( wall_flags_0(k,j,i), 0 ) )
1091	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
1092	ENDDO
1093	ENDDO
1094	ENDDO
1095
1096	ELSE
1097	WRITE(message_string,*) &
1098	'unknown decycling method: decycle_method (', &
1099	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1100	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
1101	1, 2, 0, 6, 0 )
1102	ENDIF
1103	ENDDO
1104	ENDIF
1105
1106
1107	END SUBROUTINE chem_boundary_conds_decycle
1108
1109
1110	!------------------------------------------------------------------------------!
1111	! Description:
1112	! ------------
1113	!> Subroutine for checking data output for chemical species
1114	!------------------------------------------------------------------------------!
1115	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1116
1117
1118	CHARACTER (LEN=*) :: unit !<
1119	CHARACTER (LEN=*) :: var !<
1120
1121	INTEGER(iwp) :: i
1122	INTEGER(iwp) :: lsp
1123	INTEGER(iwp) :: ilen
1124	INTEGER(iwp) :: k
1125
1126	CHARACTER(LEN=16) :: spec_name
1127
1128	!
1129	!-- Next statement is to avoid compiler warnings about unused variables
1130	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1131
1132	unit = 'illegal'
1133
1134	spec_name = TRIM( var(4:) ) !< var 1:3 is 'kc_' or 'em_'.
1135
1136	IF ( TRIM( var(1:3) ) == 'em_' ) THEN
1137	DO lsp=1,nspec
1138	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1139	unit = 'mol m-2 s-1'
1140	ENDIF
1141	!
1142	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1143	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1144	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1145	IF (spec_name(1:2) == 'PM') THEN
1146	unit = 'kg m-2 s-1'
1147	ENDIF
1148	ENDDO
1149
1150	ELSE
1151
1152	DO lsp=1,nspec
1153	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1154	unit = 'ppm'
1155	ENDIF
1156	!
1157	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1158	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1159	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1160	IF (spec_name(1:2) == 'PM') THEN
1161	unit = 'kg m-3'
1162	ENDIF
1163	ENDDO
1164
1165	DO lsp=1,nphot
1166	IF (TRIM( spec_name ) == TRIM( phot_frequen(lsp)%name ) ) THEN
1167	unit = 'sec-1'
1168	ENDIF
1169	ENDDO
1170	ENDIF
1171
1172
1173	RETURN
1174	END SUBROUTINE chem_check_data_output
1175
1176
1177	!------------------------------------------------------------------------------!
1178	! Description:
1179	! ------------
1180	!> Subroutine for checking data output of profiles for chemistry model
1181	!------------------------------------------------------------------------------!
1182	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1183
1184	USE arrays_3d
1185
1186	USE control_parameters, &
1187	ONLY: data_output_pr, message_string
1188
1189	USE profil_parameter
1190
1191	USE statistics
1192
1193
1194	CHARACTER (LEN=*) :: unit !<
1195	CHARACTER (LEN=*) :: variable !<
1196	CHARACTER (LEN=*) :: dopr_unit
1197	CHARACTER (LEN=16) :: spec_name
1198
1199	INTEGER(iwp) :: var_count, lsp !<
1200
1201
1202	spec_name = TRIM( variable(4:) )
1203
1204	IF ( .NOT. air_chemistry ) THEN
1205	message_string = 'data_output_pr = ' // &
1206	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1207	'lemented for air_chemistry = .FALSE.'
1208	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1209
1210	ELSE
1211	DO lsp = 1, nspec
1212	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1213	cs_pr_count = cs_pr_count+1
1214	cs_pr_index(cs_pr_count) = lsp
1215	dopr_index(var_count) = pr_palm+cs_pr_count
1216	dopr_unit = 'ppm'
1217	IF (spec_name(1:2) == 'PM') THEN
1218	dopr_unit = 'kg m-3'
1219	ENDIF
1220	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1221	unit = dopr_unit
1222	ENDIF
1223	ENDDO
1224	ENDIF
1225
1226	END SUBROUTINE chem_check_data_output_pr
1227
1228
1229	!------------------------------------------------------------------------------!
1230	! Description:
1231	! ------------
1232	!> Check parameters routine for chemistry_model_mod
1233	!------------------------------------------------------------------------------!
1234	SUBROUTINE chem_check_parameters
1235
1236
1237	LOGICAL :: found
1238	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1239	INTEGER (iwp) :: lsp !< running index for chem spcs.
1240	!
1241	!-- check for chemical reactions status
1242	IF ( chem_gasphase_on ) THEN
1243	message_string = 'Chemical reactions: ON'
1244	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1245	ELSEIF ( .NOT. (chem_gasphase_on) ) THEN
1246	message_string = 'Chemical reactions: OFF'
1247	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1248	ENDIF
1249	!
1250	!-- check for chemistry time-step
1251	IF ( call_chem_at_all_substeps ) THEN
1252	message_string = 'Chemistry is calculated at all meteorology time-step'
1253	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1254	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1255	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1256	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1257	ENDIF
1258	!
1259	!-- check for photolysis scheme
1260	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1261	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1262	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1263	ENDIF
1264	!
1265	!-- check for decycling of chem species
1266	IF ( (.NOT. any(decycle_method == 'neumann') ) .AND. (.NOT. any(decycle_method == 'dirichlet') ) ) THEN
1267	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1268	// 'dirichlet &available for decycling chemical species '
1269	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1270	ENDIF
1271	!
1272	!-- check for chemical mechanism used
1273	CALL get_mechanism_name
1274	IF ( chem_mechanism /= TRIM( cs_mech ) ) THEN
1275	message_string = 'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1276	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1277	ENDIF
1278	!
1279	!-- chem_check_parameters is called before the array chem_species is allocated!
1280	!-- temporary switch of this part of the check
1281	! RETURN !bK commented
1282
1283	CALL chem_init_internal
1284	!
1285	!-- check for initial chem species input
1286	lsp_usr = 1
1287	lsp = 1
1288	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1289	found = .FALSE.
1290	DO lsp = 1, nvar
1291	IF ( TRIM( cs_name (lsp_usr) ) == TRIM( chem_species(lsp)%name) ) THEN
1292	found = .TRUE.
1293	EXIT
1294	ENDIF
1295	ENDDO
1296	IF ( .NOT. found ) THEN
1297	message_string = 'Unused/incorrect input for initial surface value: ' // &
1298	TRIM( cs_name(lsp_usr) )
1299	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1300	ENDIF
1301	lsp_usr = lsp_usr + 1
1302	ENDDO
1303	!
1304	!-- check for surface emission flux chem species
1305	lsp_usr = 1
1306	lsp = 1
1307	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1308	found = .FALSE.
1309	DO lsp = 1, nvar
1310	IF ( TRIM( surface_csflux_name (lsp_usr) ) == TRIM( chem_species(lsp)%name ) ) THEN
1311	found = .TRUE.
1312	EXIT
1313	ENDIF
1314	ENDDO
1315	IF ( .NOT. found ) THEN
1316	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1317	// TRIM( surface_csflux_name(lsp_usr) )
1318	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1319	ENDIF
1320	lsp_usr = lsp_usr + 1
1321	ENDDO
1322
1323	END SUBROUTINE chem_check_parameters
1324
1325
1326	!------------------------------------------------------------------------------!
1327	! Description:
1328	! ------------
1329	!> Subroutine defining 2D output variables for chemical species
1330	!> @todo: Remove "mode" from argument list, not used.
1331	!------------------------------------------------------------------------------!
1332	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1333	two_d, nzb_do, nzt_do, fill_value )
1334
1335
1336	CHARACTER (LEN=*) :: grid !<
1337	CHARACTER (LEN=*) :: mode !<
1338	CHARACTER (LEN=*) :: variable !<
1339	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1340	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1341	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1342	LOGICAL :: found !<
1343	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1344	REAL(wp) :: fill_value
1345	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1346
1347	!
1348	!-- local variables.
1349	CHARACTER(LEN=16) :: spec_name
1350	INTEGER(iwp) :: lsp
1351	INTEGER(iwp) :: i !< grid index along x-direction
1352	INTEGER(iwp) :: j !< grid index along y-direction
1353	INTEGER(iwp) :: k !< grid index along z-direction
1354	INTEGER(iwp) :: m !< running indices for surfaces
1355	INTEGER(iwp) :: char_len !< length of a character string
1356	!
1357	!-- Next statement is to avoid compiler warnings about unused variables
1358	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1359
1360	found = .FALSE.
1361	char_len = LEN_TRIM( variable )
1362
1363	spec_name = TRIM( variable(4:char_len-3) )
1364	!
1365	!-- Output of emission values, i.e. surface fluxes cssws.
1366	IF ( variable(1:3) == 'em_' ) THEN
1367
1368	local_pf = 0.0_wp
1369
1370	DO lsp = 1, nvar
1371	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1372	!
1373	!-- No average output for now.
1374	DO m = 1, surf_lsm_h%ns
1375	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) = &
1376	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) &
1377	+ surf_lsm_h%cssws(lsp,m)
1378	ENDDO
1379	DO m = 1, surf_usm_h%ns
1380	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) = &
1381	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) &
1382	+ surf_usm_h%cssws(lsp,m)
1383	ENDDO
1384	grid = 'zu'
1385	found = .TRUE.
1386	ENDIF
1387	ENDDO
1388
1389	ELSE
1390
1391	DO lsp=1,nspec
1392	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) .AND. &
1393	( (variable(char_len-2:) == '_xy') .OR. &
1394	(variable(char_len-2:) == '_xz') .OR. &
1395	(variable(char_len-2:) == '_yz') ) ) THEN
1396	!
1397	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1398	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1399	! TRIM( chem_species(lsp)%name )
1400	IF (av == 0) THEN
1401	DO i = nxl, nxr
1402	DO j = nys, nyn
1403	DO k = nzb_do, nzt_do
1404	local_pf(i,j,k) = MERGE( &
1405	chem_species(lsp)%conc(k,j,i), &
1406	REAL( fill_value, KIND = wp ), &
1407	BTEST( wall_flags_0(k,j,i), 0 ) )
1408	ENDDO
1409	ENDDO
1410	ENDDO
1411
1412	ELSE
1413	DO i = nxl, nxr
1414	DO j = nys, nyn
1415	DO k = nzb_do, nzt_do
1416	local_pf(i,j,k) = MERGE( &
1417	chem_species(lsp)%conc_av(k,j,i), &
1418	REAL( fill_value, KIND = wp ), &
1419	BTEST( wall_flags_0(k,j,i), 0 ) )
1420	ENDDO
1421	ENDDO
1422	ENDDO
1423	ENDIF
1424	grid = 'zu'
1425	found = .TRUE.
1426	ENDIF
1427	ENDDO
1428	ENDIF
1429
1430	RETURN
1431
1432	END SUBROUTINE chem_data_output_2d
1433
1434
1435	!------------------------------------------------------------------------------!
1436	! Description:
1437	! ------------
1438	!> Subroutine defining 3D output variables for chemical species
1439	!------------------------------------------------------------------------------!
1440	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1441
1442
1443	USE surface_mod
1444
1445	CHARACTER (LEN=*) :: variable !<
1446	INTEGER(iwp) :: av !<
1447	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1448	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1449
1450	LOGICAL :: found !<
1451
1452	REAL(wp) :: fill_value !<
1453	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1454	!
1455	!-- local variables
1456	CHARACTER(LEN=16) :: spec_name
1457	INTEGER(iwp) :: i
1458	INTEGER(iwp) :: j
1459	INTEGER(iwp) :: k
1460	INTEGER(iwp) :: m !< running indices for surfaces
1461	INTEGER(iwp) :: l
1462	INTEGER(iwp) :: lsp !< running index for chem spcs
1463
1464
1465	found = .FALSE.
1466	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1467	RETURN
1468	ENDIF
1469
1470	spec_name = TRIM( variable(4:) )
1471
1472	IF ( variable(1:3) == 'em_' ) THEN
1473
1474	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1475	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1476
1477	local_pf = 0.0_wp
1478	!
1479	!-- no average for now
1480	DO m = 1, surf_usm_h%ns
1481	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1482	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1483	ENDDO
1484	DO m = 1, surf_lsm_h%ns
1485	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1486	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1487	ENDDO
1488	DO l = 0, 3
1489	DO m = 1, surf_usm_v(l)%ns
1490	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1491	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)
1492	ENDDO
1493	DO m = 1, surf_lsm_v(l)%ns
1494	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1495	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)
1496	ENDDO
1497	ENDDO
1498	found = .TRUE.
1499	ENDIF
1500	ENDDO
1501	ELSE
1502	DO lsp = 1, nspec
1503	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1504	!
1505	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1506	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1507	! TRIM( chem_species(lsp)%name )
1508	IF (av == 0) THEN
1509	DO i = nxl, nxr
1510	DO j = nys, nyn
1511	DO k = nzb_do, nzt_do
1512	local_pf(i,j,k) = MERGE( &
1513	chem_species(lsp)%conc(k,j,i), &
1514	REAL( fill_value, KIND = wp ), &
1515	BTEST( wall_flags_0(k,j,i), 0 ) )
1516	ENDDO
1517	ENDDO
1518	ENDDO
1519
1520	ELSE
1521
1522	DO i = nxl, nxr
1523	DO j = nys, nyn
1524	DO k = nzb_do, nzt_do
1525	local_pf(i,j,k) = MERGE( &
1526	chem_species(lsp)%conc_av(k,j,i),&
1527	REAL( fill_value, KIND = wp ), &
1528	BTEST( wall_flags_0(k,j,i), 0 ) )
1529	ENDDO
1530	ENDDO
1531	ENDDO
1532	ENDIF
1533	found = .TRUE.
1534	ENDIF
1535	ENDDO
1536	ENDIF
1537
1538	RETURN
1539
1540	END SUBROUTINE chem_data_output_3d
1541
1542
1543	!------------------------------------------------------------------------------!
1544	! Description:
1545	! ------------
1546	!> Subroutine defining mask output variables for chemical species
1547	!------------------------------------------------------------------------------!
1548	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf, mid )
1549
1550
1551	USE control_parameters
1552
1553	USE surface_mod, &
1554	ONLY: get_topography_top_index_ji
1555
1556
1557	CHARACTER(LEN=5) :: grid !< flag to distinquish between staggered grids
1558	CHARACTER(LEN=16) :: spec_name
1559	CHARACTER(LEN=*) :: variable !<
1560
1561	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1562	INTEGER(iwp) :: lsp
1563	INTEGER(iwp) :: i !< grid index along x-direction
1564	INTEGER(iwp) :: j !< grid index along y-direction
1565	INTEGER(iwp) :: k !< grid index along z-direction
1566	INTEGER(iwp) :: mid !< masked output running index
1567	INTEGER(iwp) :: topo_top_ind !< k index of highest horizontal surface
1568
1569	LOGICAL :: found
1570
1571	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1572	local_pf !<
1573	!
1574	!-- local variables.
1575
1576	found = .TRUE.
1577	grid = 's'
1578
1579	spec_name = TRIM( variable(4:) )
1580
1581	DO lsp=1,nspec
1582	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1583	!
1584	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1585	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1586	! TRIM( chem_species(lsp)%name )
1587	IF (av == 0) THEN
1588	IF ( .NOT. mask_surface(mid) ) THEN
1589
1590	DO i = 1, mask_size_l(mid,1)
1591	DO j = 1, mask_size_l(mid,2)
1592	DO k = 1, mask_size(mid,3)
1593	local_pf(i,j,k) = chem_species(lsp)%conc( &
1594	mask_k(mid,k), &
1595	mask_j(mid,j), &
1596	mask_i(mid,i) )
1597	ENDDO
1598	ENDDO
1599	ENDDO
1600
1601	ELSE
1602	!
1603	!-- Terrain-following masked output
1604	DO i = 1, mask_size_l(mid,1)
1605	DO j = 1, mask_size_l(mid,2)
1606	!
1607	!-- Get k index of highest horizontal surface
1608	topo_top_ind = get_topography_top_index_ji( &
1609	mask_j(mid,j), &
1610	mask_i(mid,i), &
1611	grid )
1612	!
1613	!-- Save output array
1614	DO k = 1, mask_size_l(mid,3)
1615	local_pf(i,j,k) = chem_species(lsp)%conc( &
1616	MIN( topo_top_ind+mask_k(mid,k), &
1617	nzt+1 ), &
1618	mask_j(mid,j), &
1619	mask_i(mid,i) )
1620	ENDDO
1621	ENDDO
1622	ENDDO
1623
1624	ENDIF
1625	ELSE
1626	IF ( .NOT. mask_surface(mid) ) THEN
1627
1628	DO i = 1, mask_size_l(mid,1)
1629	DO j = 1, mask_size_l(mid,2)
1630	DO k = 1, mask_size_l(mid,3)
1631	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1632	mask_k(mid,k), &
1633	mask_j(mid,j), &
1634	mask_i(mid,i) )
1635	ENDDO
1636	ENDDO
1637	ENDDO
1638
1639	ELSE
1640	!
1641	!-- Terrain-following masked output
1642	DO i = 1, mask_size_l(mid,1)
1643	DO j = 1, mask_size_l(mid,2)
1644	!
1645	!-- Get k index of highest horizontal surface
1646	topo_top_ind = get_topography_top_index_ji( &
1647	mask_j(mid,j), &
1648	mask_i(mid,i), &
1649	grid )
1650	!
1651	!-- Save output array
1652	DO k = 1, mask_size_l(mid,3)
1653	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1654	MIN( topo_top_ind+mask_k(mid,k), &
1655	nzt+1 ), &
1656	mask_j(mid,j), &
1657	mask_i(mid,i) )
1658	ENDDO
1659	ENDDO
1660	ENDDO
1661
1662	ENDIF
1663
1664	ENDIF
1665	found = .FALSE.
1666	ENDIF
1667	ENDDO
1668
1669	RETURN
1670
1671	END SUBROUTINE chem_data_output_mask
1672
1673
1674	!------------------------------------------------------------------------------!
1675	! Description:
1676	! ------------
1677	!> Subroutine defining appropriate grid for netcdf variables.
1678	!> It is called out from subroutine netcdf.
1679	!------------------------------------------------------------------------------!
1680	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1681
1682
1683	CHARACTER (LEN=*), INTENT(IN) :: var !<
1684	LOGICAL, INTENT(OUT) :: found !<
1685	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1686	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1687	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1688
1689	found = .TRUE.
1690
1691	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1692	grid_x = 'x'
1693	grid_y = 'y'
1694	grid_z = 'zu'
1695	ELSE
1696	found = .FALSE.
1697	grid_x = 'none'
1698	grid_y = 'none'
1699	grid_z = 'none'
1700	ENDIF
1701
1702
1703	END SUBROUTINE chem_define_netcdf_grid
1704
1705
1706	!------------------------------------------------------------------------------!
1707	! Description:
1708	! ------------
1709	!> Subroutine defining header output for chemistry model
1710	!------------------------------------------------------------------------------!
1711	SUBROUTINE chem_header( io )
1712
1713
1714	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1715	INTEGER(iwp) :: lsp !< running index for chem spcs
1716	INTEGER(iwp) :: cs_fixed
1717	CHARACTER (LEN=80) :: docsflux_chr
1718	CHARACTER (LEN=80) :: docsinit_chr
1719	!
1720	! Get name of chemical mechanism from chem_gasphase_mod
1721	CALL get_mechanism_name
1722	!
1723	!-- Write chemistry model header
1724	WRITE( io, 1 )
1725	!
1726	!-- Gasphase reaction status
1727	IF ( chem_gasphase_on ) THEN
1728	WRITE( io, 2 )
1729	ELSE
1730	WRITE( io, 3 )
1731	ENDIF
1732	!
1733	!-- Chemistry time-step
1734	WRITE ( io, 4 ) cs_time_step
1735	!
1736	!-- Emission mode info
1737	!-- At the moment the evaluation is done with both emiss_lod and mode_emis
1738	!-- but once salsa has been migrated to emiss_lod the .OR. mode_emis
1739	!-- conditions can be removed (ecc 20190513)
1740	IF ( (emiss_lod == 1) .OR. (mode_emis == 'DEFAULT') ) THEN
1741	WRITE ( io, 5 )
1742	ELSEIF ( (emiss_lod == 0) .OR. (mode_emis == 'PARAMETERIZED') ) THEN
1743	WRITE ( io, 6 )
1744	ELSEIF ( (emiss_lod == 2) .OR. (mode_emis == 'PRE-PROCESSED') ) THEN
1745	WRITE ( io, 7 )
1746	ENDIF
1747	!
1748	!-- Photolysis scheme info
1749	IF ( photolysis_scheme == "simple" ) THEN
1750	WRITE( io, 8 )
1751	ELSEIF (photolysis_scheme == "constant" ) THEN
1752	WRITE( io, 9 )
1753	ENDIF
1754	!
1755	!-- Emission flux info
1756	lsp = 1
1757	docsflux_chr ='Chemical species for surface emission flux: '
1758	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1759	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1760	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1761	WRITE ( io, 10 ) docsflux_chr
1762	docsflux_chr = ' '
1763	ENDIF
1764	lsp = lsp + 1
1765	ENDDO
1766
1767	IF ( docsflux_chr /= '' ) THEN
1768	WRITE ( io, 10 ) docsflux_chr
1769	ENDIF
1770	!
1771	!-- initializatoin of Surface and profile chemical species
1772
1773	lsp = 1
1774	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1775	DO WHILE ( cs_name(lsp) /= 'novalue' )
1776	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1777	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1778	WRITE ( io, 11 ) docsinit_chr
1779	docsinit_chr = ' '
1780	ENDIF
1781	lsp = lsp + 1
1782	ENDDO
1783
1784	IF ( docsinit_chr /= '' ) THEN
1785	WRITE ( io, 11 ) docsinit_chr
1786	ENDIF
1787	!
1788	!-- number of variable and fix chemical species and number of reactions
1789	cs_fixed = nspec - nvar
1790
1791	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1792	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1793	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1794	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1795
1796
1797	1 FORMAT (//' Chemistry model information:'/ &
1798	' ----------------------------'/)
1799	2 FORMAT (' --> Chemical reactions are turned on')
1800	3 FORMAT (' --> Chemical reactions are turned off')
1801	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1802	5 FORMAT (' --> Emission mode = DEFAULT ')
1803	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1804	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1805	8 FORMAT (' --> Photolysis scheme used = simple ')
1806	9 FORMAT (' --> Photolysis scheme used = constant ')
1807	10 FORMAT (/' ',A)
1808	11 FORMAT (/' ',A)
1809	!
1810	!
1811	END SUBROUTINE chem_header
1812
1813
1814	!------------------------------------------------------------------------------!
1815	! Description:
1816	! ------------
1817	!> Subroutine initializating chemistry_model_mod specific arrays
1818	!------------------------------------------------------------------------------!
1819	SUBROUTINE chem_init_arrays
1820	!
1821	!-- Please use this place to allocate required arrays
1822
1823	END SUBROUTINE chem_init_arrays
1824
1825
1826	!------------------------------------------------------------------------------!
1827	! Description:
1828	! ------------
1829	!> Subroutine initializating chemistry_model_mod
1830	!------------------------------------------------------------------------------!
1831	SUBROUTINE chem_init
1832
1833	USE chem_emissions_mod, &
1834	ONLY: chem_emissions_init
1835
1836	USE netcdf_data_input_mod, &
1837	ONLY: init_3d
1838
1839
1840	INTEGER(iwp) :: i !< running index x dimension
1841	INTEGER(iwp) :: j !< running index y dimension
1842	INTEGER(iwp) :: n !< running index for chemical species
1843
1844
1845	IF ( debug_output ) CALL debug_message( 'chem_init', 'start' )
1846	!
1847	!-- Next statement is to avoid compiler warning about unused variables
1848	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1849	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1850	ilu_urban ) == 0 ) CONTINUE
1851
1852	IF ( emissions_anthropogenic ) CALL chem_emissions_init
1853	!
1854	!-- Chemistry variables will be initialized if availabe from dynamic
1855	!-- input file. Note, it is possible to initialize only part of the chemistry
1856	!-- variables from dynamic input.
1857	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1858	DO n = 1, nspec
1859	IF ( init_3d%from_file_chem(n) ) THEN
1860	DO i = nxlg, nxrg
1861	DO j = nysg, nyng
1862	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1863	ENDDO
1864	ENDDO
1865	ENDIF
1866	ENDDO
1867	ENDIF
1868
1869	IF ( debug_output ) CALL debug_message( 'chem_init', 'end' )
1870
1871	END SUBROUTINE chem_init
1872
1873
1874	!------------------------------------------------------------------------------!
1875	! Description:
1876	! ------------
1877	!> Subroutine initializating chemistry_model_mod
1878	!> internal workaround for chem_species dependency in chem_check_parameters
1879	!------------------------------------------------------------------------------!
1880	SUBROUTINE chem_init_internal
1881
1882	USE pegrid
1883
1884	USE netcdf_data_input_mod, &
1885	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
1886	netcdf_data_input_chemistry_data
1887
1888	!
1889	!-- Local variables
1890	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1891	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1892	INTEGER(iwp) :: lsp !< running index for chem spcs
1893	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1894
1895	IF ( emissions_anthropogenic ) THEN
1896	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
1897	ENDIF
1898	!
1899	!-- Allocate memory for chemical species
1900	ALLOCATE( chem_species(nspec) )
1901	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1902	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1903	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1904	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1905	ALLOCATE( phot_frequen(nphot) )
1906	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1907	ALLOCATE( bc_cs_t_val(nspec) )
1908	!
1909	!-- Initialize arrays
1910	spec_conc_1 (:,:,:,:) = 0.0_wp
1911	spec_conc_2 (:,:,:,:) = 0.0_wp
1912	spec_conc_3 (:,:,:,:) = 0.0_wp
1913	spec_conc_av(:,:,:,:) = 0.0_wp
1914
1915
1916	DO lsp = 1, nspec
1917	chem_species(lsp)%name = spc_names(lsp)
1918
1919	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1920	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1921	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1922	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1923
1924	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1925	chem_species(lsp)%cssws_av = 0.0_wp
1926	!
1927	!-- The following block can be useful when emission module is not applied. &
1928	!-- if emission module is applied the following block will be overwritten.
1929	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1930	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1931	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1932	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1933	chem_species(lsp)%flux_s_cs = 0.0_wp
1934	chem_species(lsp)%flux_l_cs = 0.0_wp
1935	chem_species(lsp)%diss_s_cs = 0.0_wp
1936	chem_species(lsp)%diss_l_cs = 0.0_wp
1937	!
1938	!-- Allocate memory for initial concentration profiles
1939	!-- (concentration values come from namelist)
1940	!-- (@todo (FK): Because of this, chem_init is called in palm before
1941	!-- check_parameters, since conc_pr_init is used there.
1942	!-- We have to find another solution since chem_init should
1943	!-- eventually be called from init_3d_model!!)
1944	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1945	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1946
1947	ENDDO
1948	!
1949	!-- Set control flags for decycling only at lateral boundary cores, within the
1950	!-- inner cores the decycle flag is set to .False.. Even though it does not
1951	!-- affect the setting of chemistry boundary conditions, this flag is used to
1952	!-- set advection control flags appropriately.
1953	decycle_chem_lr = MERGE( decycle_chem_lr, .FALSE., &
1954	nxl == 0 .OR. nxr == nx )
1955	decycle_chem_ns = MERGE( decycle_chem_ns, .FALSE., &
1956	nys == 0 .OR. nyn == ny )
1957	!
1958	!-- For some passive scalars decycling may be enabled. This case, the lateral
1959	!-- boundary conditions are non-cyclic for these scalars (chemical species
1960	!-- and aerosols), while the other scalars may have
1961	!-- cyclic boundary conditions. However, large gradients near the boundaries
1962	!-- may produce stationary numerical oscillations near the lateral boundaries
1963	!-- when a higher-order scheme is applied near these boundaries.
1964	!-- To get rid-off this, set-up additional flags that control the order of the
1965	!-- scalar advection scheme near the lateral boundaries for passive scalars
1966	!-- with decycling.
1967	IF ( scalar_advec == 'ws-scheme' ) THEN
1968	ALLOCATE( cs_advc_flags_s(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
1969	!
1970	!-- In case of decyling, set Neumann boundary conditions for wall_flags_0
1971	!-- bit 31 instead of cyclic boundary conditions.
1972	!-- Bit 31 is used to identify extended degradation zones (please see
1973	!-- following comment).
1974	!-- Note, since several also other modules like Salsa or other future
1975	!-- one may access this bit but may have other boundary conditions, the
1976	!-- original value of wall_flags_0 bit 31 must not be modified. Hence,
1977	!-- store the boundary conditions directly on cs_advc_flags_s.
1978	!-- cs_advc_flags_s will be later overwritten in ws_init_flags_scalar and
1979	!-- bit 31 won't be used to control the numerical order.
1980	!-- Initialize with flag 31 only.
1981	cs_advc_flags_s = 0
1982	cs_advc_flags_s = MERGE( IBSET( cs_advc_flags_s, 31 ), 0, &
1983	BTEST( wall_flags_0, 31 ) )
1984
1985	IF ( decycle_chem_ns ) THEN
1986	IF ( nys == 0 ) THEN
1987	DO i = 1, nbgp
1988	cs_advc_flags_s(:,nys-i,:) = MERGE( &
1989	IBSET( cs_advc_flags_s(:,nys,:), 31 ), &
1990	IBCLR( cs_advc_flags_s(:,nys,:), 31 ), &
1991	BTEST( cs_advc_flags_s(:,nys,:), 31 ) &
1992	)
1993	ENDDO
1994	ENDIF
1995	IF ( nyn == ny ) THEN
1996	DO i = 1, nbgp
1997	cs_advc_flags_s(:,nyn+i,:) = MERGE( &
1998	IBSET( cs_advc_flags_s(:,nyn,:), 31 ), &
1999	IBCLR( cs_advc_flags_s(:,nyn,:), 31 ), &
2000	BTEST( cs_advc_flags_s(:,nyn,:), 31 ) &
2001	)
2002	ENDDO
2003	ENDIF
2004	ENDIF
2005	IF ( decycle_chem_lr ) THEN
2006	IF ( nxl == 0 ) THEN
2007	DO i = 1, nbgp
2008	cs_advc_flags_s(:,:,nxl-i) = MERGE( &
2009	IBSET( cs_advc_flags_s(:,:,nxl), 31 ), &
2010	IBCLR( cs_advc_flags_s(:,:,nxl), 31 ), &
2011	BTEST( cs_advc_flags_s(:,:,nxl), 31 ) &
2012	)
2013	ENDDO
2014	ENDIF
2015	IF ( nxr == nx ) THEN
2016	DO i = 1, nbgp
2017	cs_advc_flags_s(:,:,nxr+i) = MERGE( &
2018	IBSET( cs_advc_flags_s(:,:,nxr), 31 ), &
2019	IBCLR( cs_advc_flags_s(:,:,nxr), 31 ), &
2020	BTEST( cs_advc_flags_s(:,:,nxr), 31 ) &
2021	)
2022	ENDDO
2023	ENDIF
2024	ENDIF
2025	!
2026	!-- To initialize advection flags appropriately, pass the boundary flags.
2027	!-- The last argument indicates that a passive scalar is treated, where
2028	!-- the horizontal advection terms are degraded already 2 grid points before
2029	!-- the lateral boundary to avoid stationary oscillations at large-gradients.
2030	!-- Also, extended degradation zones are applied, where horizontal advection of
2031	!-- passive scalars is discretized by first-order scheme at all grid points
2032	!-- that in the vicinity of buildings (<= 3 grid points). Even though no
2033	!-- building is within the numerical stencil, first-order scheme is used.
2034	!-- At fourth and fifth grid point the order of the horizontal advection scheme
2035	!-- is successively upgraded.
2036	!-- These extended degradation zones are used to avoid stationary numerical
2037	!-- oscillations, which are responsible for high concentration maxima that may
2038	!-- appear under shear-free stable conditions.
2039	CALL ws_init_flags_scalar( &
2040	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
2041	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
2042	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
2043	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns, &
2044	cs_advc_flags_s, .TRUE. )
2045	ENDIF
2046	!
2047	!-- Initial concentration of profiles is prescribed by parameters cs_profile
2048	!-- and cs_heights in the namelist &chemistry_parameters
2049
2050	CALL chem_init_profiles
2051	!
2052	!-- In case there is dynamic input file, create a list of names for chemistry
2053	!-- initial input files. Also, initialize array that indicates whether the
2054	!-- respective variable is on file or not.
2055	IF ( input_pids_dynamic ) THEN
2056	ALLOCATE( init_3d%var_names_chem(1:nspec) )
2057	ALLOCATE( init_3d%from_file_chem(1:nspec) )
2058	init_3d%from_file_chem(:) = .FALSE.
2059
2060	DO lsp = 1, nspec
2061	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
2062	ENDDO
2063	ENDIF
2064	!
2065	!-- Initialize model variables
2066	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
2067	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
2068	!
2069	!-- First model run of a possible job queue.
2070	!-- Initial profiles of the variables must be computed.
2071	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
2072	!
2073	!-- Transfer initial profiles to the arrays of the 3D model
2074	DO lsp = 1, nspec
2075	DO i = nxlg, nxrg
2076	DO j = nysg, nyng
2077	DO lpr_lev = 1, nz + 1
2078	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
2079	ENDDO
2080	ENDDO
2081	ENDDO
2082	ENDDO
2083
2084	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
2085	THEN
2086
2087	DO lsp = 1, nspec
2088	DO i = nxlg, nxrg
2089	DO j = nysg, nyng
2090	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
2091	ENDDO
2092	ENDDO
2093	ENDDO
2094
2095	ENDIF
2096	!
2097	!-- If required, change the surface chem spcs at the start of the 3D run
2098	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
2099	DO lsp = 1, nspec
2100	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
2101	cs_surface_initial_change(lsp)
2102	ENDDO
2103	ENDIF
2104	!
2105	!-- Initiale old and new time levels.
2106	DO lsp = 1, nvar
2107	chem_species(lsp)%tconc_m = 0.0_wp
2108	chem_species(lsp)%conc_p = chem_species(lsp)%conc
2109	ENDDO
2110
2111	ENDIF
2112
2113	DO lsp = 1, nphot
2114	phot_frequen(lsp)%name = phot_names(lsp)
2115	!
2116	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2117	!-- IF( myid == 0 ) THEN
2118	!-- WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM( phot_names(lsp) )
2119	!-- ENDIF
2120	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
2121	ENDDO
2122
2123	! CALL photolysis_init ! probably also required for restart
2124
2125	RETURN
2126
2127	END SUBROUTINE chem_init_internal
2128
2129
2130	!------------------------------------------------------------------------------!
2131	! Description:
2132	! ------------
2133	!> Subroutine defining initial vertical profiles of chemical species (given by
2134	!> namelist parameters chem_profiles and chem_heights) --> which should work
2135	!> analogue to parameters u_profile, v_profile and uv_heights)
2136	!------------------------------------------------------------------------------!
2137	SUBROUTINE chem_init_profiles
2138	!
2139	!-- SUBROUTINE is called from chem_init in case of TRIM( initializing_actions ) /= 'read_restart_data'
2140	!< We still need to see what has to be done in case of restart run
2141
2142	USE chem_modules
2143
2144	!
2145	!-- Local variables
2146	INTEGER :: lsp !< running index for number of species in derived data type species_def
2147	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
2148	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
2149	INTEGER :: npr_lev !< the next available profile lev
2150	!
2151	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
2152	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
2153	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
2154	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
2155	!-- "cs_surface".
2156	IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
2157	lsp_usr = 1
2158	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
2159	DO lsp = 1, nspec !
2160	!
2161	!-- create initial profile (conc_pr_init) for each chemical species
2162	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
2163	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
2164	!
2165	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
2166	DO lpr_lev = 0, nzt+1
2167	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
2168	ENDDO
2169	ELSE
2170	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2171	message_string = 'The surface value of cs_heights must be 0.0'
2172	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2173	ENDIF
2174
2175	use_prescribed_profile_data = .TRUE.
2176
2177	npr_lev = 1
2178	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2179	DO lpr_lev = 1, nz+1
2180	IF ( npr_lev < 100 ) THEN
2181	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2182	npr_lev = npr_lev + 1
2183	IF ( npr_lev == 100 ) THEN
2184	message_string = 'number of chem spcs exceeding the limit'
2185	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2186	EXIT
2187	ENDIF
2188	ENDDO
2189	ENDIF
2190	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr,npr_lev+1) /= 9999999.9_wp ) THEN
2191	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2192	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2193	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
2194	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2195	ELSE
2196	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2197	ENDIF
2198	ENDDO
2199	ENDIF
2200	!
2201	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2202	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
2203	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2204	ENDIF
2205	ENDDO
2206	lsp_usr = lsp_usr + 1
2207	ENDDO
2208	ENDIF
2209
2210	END SUBROUTINE chem_init_profiles
2211
2212
2213	!------------------------------------------------------------------------------!
2214	! Description:
2215	! ------------
2216	!> Subroutine to integrate chemical species in the given chemical mechanism
2217	!------------------------------------------------------------------------------!
2218	SUBROUTINE chem_integrate_ij( i, j )
2219
2220	USE statistics, &
2221	ONLY: weight_pres
2222
2223	USE control_parameters, &
2224	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2225
2226
2227	INTEGER,INTENT(IN) :: i
2228	INTEGER,INTENT(IN) :: j
2229	!
2230	!-- local variables
2231	INTEGER(iwp) :: lsp !< running index for chem spcs.
2232	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2233	INTEGER, DIMENSION(20) :: istatus
2234	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2235	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2236	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2237	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2238	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2239	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2240	!< molecules cm^{-3} and ppm
2241
2242	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2243	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2244
2245	REAL(wp) :: conv !< conversion factor
2246	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2247	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2248	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2249	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2250	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2251	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2252	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2253	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2254
2255	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2256
2257	REAL(kind=wp) :: dt_chem
2258	!
2259	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2260	IF (chem_gasphase_on) THEN
2261	nacc = 0
2262	nrej = 0
2263
2264	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2265	!
2266	!-- convert ppm to molecules/cm**3
2267	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp *
2268	!-- hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2269	conv = ppm2fr * xna / vmolcm
2270	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2271	tmp_fact_i = 1.0_wp/tmp_fact
2272
2273	IF ( humidity ) THEN
2274	IF ( bulk_cloud_model ) THEN
2275	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2276	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2277	ELSE
2278	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2279	ENDIF
2280	ELSE
2281	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if water vapor is not computed
2282	ENDIF
2283
2284	DO lsp = 1,nspec
2285	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2286	ENDDO
2287
2288	DO lph = 1,nphot
2289	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2290	ENDDO
2291	!
2292	!-- Compute length of time step
2293	IF ( call_chem_at_all_substeps ) THEN
2294	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2295	ELSE
2296	dt_chem = dt_3d
2297	ENDIF
2298
2299	cs_time_step = dt_chem
2300
2301	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
2302	IF( time_since_reference_point <= 2*dt_3d) THEN
2303	rcntrl_local = 0
2304	ELSE
2305	rcntrl_local = rcntrl
2306	ENDIF
2307	ELSE
2308	rcntrl_local = 0
2309	END IF
2310
2311	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2312	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2313
2314	DO lsp = 1,nspec
2315	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2316	ENDDO
2317
2318
2319	ENDIF
2320
2321	RETURN
2322	END SUBROUTINE chem_integrate_ij
2323
2324
2325	!------------------------------------------------------------------------------!
2326	! Description:
2327	! ------------
2328	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2329	!------------------------------------------------------------------------------!
2330	SUBROUTINE chem_parin
2331
2332	USE chem_modules
2333	USE control_parameters
2334
2335	USE pegrid
2336	USE statistics
2337
2338
2339	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2340
2341	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2342	INTEGER(iwp) :: i !<
2343	INTEGER(iwp) :: max_pr_cs_tmp !<
2344
2345
2346	NAMELIST /chemistry_parameters/ bc_cs_b, &
2347	bc_cs_t, &
2348	call_chem_at_all_substeps, &
2349	chem_debug0, &
2350	chem_debug1, &
2351	chem_debug2, &
2352	chem_gasphase_on, &
2353	chem_mechanism, &
2354	cs_heights, &
2355	cs_name, &
2356	cs_profile, &
2357	cs_surface, &
2358	cs_surface_initial_change, &
2359	cs_vertical_gradient_level, &
2360	daytype_mdh, &
2361	decycle_chem_lr, &
2362	decycle_chem_ns, &
2363	decycle_method, &
2364	deposition_dry, &
2365	emissions_anthropogenic, &
2366	emiss_lod, &
2367	emiss_factor_main, &
2368	emiss_factor_side, &
2369	icntrl, &
2370	main_street_id, &
2371	max_street_id, &
2372	mode_emis, &
2373	my_steps, &
2374	rcntrl, &
2375	side_street_id, &
2376	photolysis_scheme, &
2377	wall_csflux, &
2378	cs_vertical_gradient, &
2379	top_csflux, &
2380	surface_csflux, &
2381	surface_csflux_name, &
2382	time_fac_type
2383	!
2384	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2385	!-- so this way we could prescribe a specific flux value for each species
2386	!> chemistry_parameters for initial profiles
2387	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2388	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2389	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2390	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2391	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2392	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2393	!
2394	!-- Read chem namelist
2395
2396	CHARACTER(LEN=8) :: solver_type
2397
2398	icntrl = 0
2399	rcntrl = 0.0_wp
2400	my_steps = 0.0_wp
2401	photolysis_scheme = 'simple'
2402	atol = 1.0_wp
2403	rtol = 0.01_wp
2404	!
2405	!-- Try to find chemistry package
2406	REWIND ( 11 )
2407	line = ' '
2408	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2409	READ ( 11, '(A)', END=20 ) line
2410	ENDDO
2411	BACKSPACE ( 11 )
2412	!
2413	!-- Read chemistry namelist
2414	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2415	!
2416	!-- Enable chemistry model
2417	air_chemistry = .TRUE.
2418	GOTO 20
2419
2420	10 BACKSPACE( 11 )
2421	READ( 11 , '(A)') line
2422	CALL parin_fail_message( 'chemistry_parameters', line )
2423
2424	20 CONTINUE
2425
2426	!
2427	!-- synchronize emiss_lod and mod_emis only if emissions_anthropogenic
2428	!-- is activated in the namelist. Otherwise their values are "don't care"
2429	IF ( emissions_anthropogenic ) THEN
2430	!
2431	!-- check for emission mode for chem species
2432
2433	IF ( emiss_lod < 0 ) THEN !- if LOD not defined in namelist
2434	IF ( ( mode_emis /= 'PARAMETERIZED' ) .AND. &
2435	( mode_emis /= 'DEFAULT' ) .AND. &
2436	( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2437	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2438	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2439	ENDIF
2440	ELSE
2441	IF ( ( emiss_lod /= 0 ) .AND. &
2442	( emiss_lod /= 1 ) .AND. &
2443	( emiss_lod /= 2 ) ) THEN
2444	message_string = 'Invalid value for emiss_lod (0, 1, or 2)'
2445	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2446	ENDIF
2447	ENDIF
2448
2449	!
2450	! for reference (ecc)
2451	! IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2452	! message_string = 'Incorrect mode_emiss option select. Please check spelling'
2453	! CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2454	! ENDIF
2455
2456	!
2457	!-- conflict resolution for emiss_lod and mode_emis
2458	!-- 1) if emiss_lod is defined, have mode_emis assume same setting as emiss_lod
2459	!-- 2) if emiss_lod it not defined, have emiss_lod assuem same setting as mode_emis
2460	!-- this check is in place to retain backward compatibility with salsa until the
2461	!-- code is migrated completed to emiss_lod
2462	!-- note that
2463
2464	IF ( emiss_lod >= 0 ) THEN
2465
2466	SELECT CASE ( emiss_lod )
2467	CASE (0) !- parameterized mode
2468	mode_emis = 'PARAMETERIZED'
2469	CASE (1) !- default mode
2470	mode_emis = 'DEFAULT'
2471	CASE (2) !- preprocessed mode
2472	mode_emis = 'PRE-PROCESSED'
2473	END SELECT
2474
2475	message_string = 'Synchronizing mode_emis to defined emiss_lod' // &
2476	CHAR(10) // ' ' // &
2477	'NOTE - mode_emis will be depreciated in future releases' // &
2478	CHAR(10) // ' ' // &
2479	'please use emiss_lod to define emission mode'
2480
2481	CALL message ( 'parin_chem', 'CM0463', 0, 0, 0, 6, 0 )
2482
2483	ELSE ! if emiss_lod is not set
2484
2485	SELECT CASE ( mode_emis )
2486	CASE ('PARAMETERIZED')
2487	emiss_lod = 0
2488	CASE ('DEFAULT')
2489	emiss_lod = 1
2490	CASE ('PRE-PROCESSED')
2491	emiss_lod = 2
2492	END SELECT
2493
2494	message_string = 'emiss_lod undefined. Using existing mod_emiss setting' // &
2495	CHAR(10) // ' ' // &
2496	'NOTE - mode_emis will be depreciated in future releases' // &
2497	CHAR(10) // ' ' // &
2498	' please use emiss_lod to define emission mode'
2499
2500	CALL message ( 'parin_chem', 'CM0464', 0, 0, 0, 6, 0 )
2501	ENDIF
2502
2503	ENDIF ! if emissions_anthropengic
2504
2505	t_steps = my_steps
2506	!
2507	!-- Determine the number of user-defined profiles and append them to the
2508	!-- standard data output (data_output_pr)
2509	max_pr_cs_tmp = 0
2510	i = 1
2511
2512	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2513	IF ( TRIM( data_output_pr(i)(1:3) ) == 'kc_' ) THEN
2514	max_pr_cs_tmp = max_pr_cs_tmp+1
2515	ENDIF
2516	i = i +1
2517	ENDDO
2518
2519	IF ( max_pr_cs_tmp > 0 ) THEN
2520	cs_pr_namelist_found = .TRUE.
2521	max_pr_cs = max_pr_cs_tmp
2522	ENDIF
2523
2524	! Set Solver Type
2525	IF(icntrl(3) == 0) THEN
2526	solver_type = 'rodas3' !Default
2527	ELSE IF(icntrl(3) == 1) THEN
2528	solver_type = 'ros2'
2529	ELSE IF(icntrl(3) == 2) THEN
2530	solver_type = 'ros3'
2531	ELSE IF(icntrl(3) == 3) THEN
2532	solver_type = 'ro4'
2533	ELSE IF(icntrl(3) == 4) THEN
2534	solver_type = 'rodas3'
2535	ELSE IF(icntrl(3) == 5) THEN
2536	solver_type = 'rodas4'
2537	ELSE IF(icntrl(3) == 6) THEN
2538	solver_type = 'Rang3'
2539	ELSE
2540	message_string = 'illegal solver type'
2541	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2542	END IF
2543
2544	!
2545	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2546	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM( solver_type )
2547	!kk Has to be changed to right calling sequence
2548	! IF(myid == 0) THEN
2549	! write(9,*) ' '
2550	! write(9,*) 'kpp setup '
2551	! write(9,*) ' '
2552	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM( solver_type )
2553	! write(9,*) ' '
2554	! write(9,*) ' Hstart = ',rcntrl(3)
2555	! write(9,*) ' FacMin = ',rcntrl(4)
2556	! write(9,*) ' FacMax = ',rcntrl(5)
2557	! write(9,*) ' '
2558	! IF(vl_dim > 1) THEN
2559	! write(9,*) ' Vector mode vektor length = ',vl_dim
2560	! ELSE
2561	! write(9,*) ' Scalar mode'
2562	! ENDIF
2563	! write(9,*) ' '
2564	! END IF
2565
2566	RETURN
2567
2568	END SUBROUTINE chem_parin
2569
2570
2571	!------------------------------------------------------------------------------!
2572	! Description:
2573	! ------------
2574	!> Call for all grid points
2575	!------------------------------------------------------------------------------!
2576	SUBROUTINE chem_actions( location )
2577
2578
2579	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2580
2581	SELECT CASE ( location )
2582
2583	CASE ( 'before_prognostic_equations' )
2584	!
2585	!-- Chemical reactions and deposition
2586	IF ( chem_gasphase_on ) THEN
2587	!
2588	!-- If required, calculate photolysis frequencies -
2589	!-- UNFINISHED: Why not before the intermediate timestep loop?
2590	IF ( intermediate_timestep_count == 1 ) THEN
2591	CALL photolysis_control
2592	ENDIF
2593
2594	ENDIF
2595
2596	CASE DEFAULT
2597	CONTINUE
2598
2599	END SELECT
2600
2601	END SUBROUTINE chem_actions
2602
2603
2604	!------------------------------------------------------------------------------!
2605	! Description:
2606	! ------------
2607	!> Call for grid points i,j
2608	!------------------------------------------------------------------------------!
2609
2610	SUBROUTINE chem_actions_ij( i, j, location )
2611
2612
2613	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2614	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2615	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2616	INTEGER(iwp) :: dummy !< call location string
2617
2618	IF ( air_chemistry ) dummy = i + j
2619
2620	SELECT CASE ( location )
2621
2622	CASE DEFAULT
2623	CONTINUE
2624
2625	END SELECT
2626
2627
2628	END SUBROUTINE chem_actions_ij
2629
2630
2631	!------------------------------------------------------------------------------!
2632	! Description:
2633	! ------------
2634	!> Call for all grid points
2635	!------------------------------------------------------------------------------!
2636	SUBROUTINE chem_non_advective_processes()
2637
2638
2639	INTEGER(iwp) :: i !<
2640	INTEGER(iwp) :: j !<
2641
2642	!
2643	!-- Calculation of chemical reactions and deposition.
2644
2645
2646	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2647
2648	IF ( chem_gasphase_on ) THEN
2649	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2650	!$OMP PARALLEL PRIVATE (i,j)
2651	!$OMP DO schedule(static,1)
2652	DO i = nxl, nxr
2653	DO j = nys, nyn
2654	CALL chem_integrate( i, j )
2655	ENDDO
2656	ENDDO
2657	!$OMP END PARALLEL
2658	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2659	ENDIF
2660
2661	IF ( deposition_dry ) THEN
2662	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2663	DO i = nxl, nxr
2664	DO j = nys, nyn
2665	CALL chem_depo( i, j )
2666	ENDDO
2667	ENDDO
2668	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2669	ENDIF
2670
2671	ENDIF
2672
2673
2674
2675	END SUBROUTINE chem_non_advective_processes
2676
2677
2678	!------------------------------------------------------------------------------!
2679	! Description:
2680	! ------------
2681	!> Call for grid points i,j
2682	!------------------------------------------------------------------------------!
2683	SUBROUTINE chem_non_advective_processes_ij( i, j )
2684
2685
2686	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2687	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2688
2689	!
2690	!-- Calculation of chemical reactions and deposition.
2691
2692
2693	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2694
2695	IF ( chem_gasphase_on ) THEN
2696	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2697	CALL chem_integrate( i, j )
2698	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2699	ENDIF
2700
2701	IF ( deposition_dry ) THEN
2702	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2703	CALL chem_depo( i, j )
2704	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2705	ENDIF
2706
2707	ENDIF
2708
2709
2710
2711	END SUBROUTINE chem_non_advective_processes_ij
2712
2713	!------------------------------------------------------------------------------!
2714	! Description:
2715	! ------------
2716	!> routine for exchange horiz of chemical quantities
2717	!------------------------------------------------------------------------------!
2718	SUBROUTINE chem_exchange_horiz_bounds
2719
2720	INTEGER(iwp) :: lsp !<
2721	INTEGER(iwp) :: lsp_usr !<
2722
2723	!
2724	!-- Loop over chemical species
2725	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'start' )
2726	DO lsp = 1, nvar
2727	CALL exchange_horiz( chem_species(lsp)%conc, nbgp )
2728	lsp_usr = 1
2729	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' )
2730	IF ( TRIM(chem_species(lsp)%name) == TRIM(cs_name(lsp_usr)) ) THEN
2731
2732	CALL chem_boundary_conds( chem_species(lsp)%conc_p, &
2733	chem_species(lsp)%conc_pr_init )
2734
2735	ENDIF
2736	lsp_usr = lsp_usr +1
2737	ENDDO
2738
2739
2740	ENDDO
2741	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'stop' )
2742
2743
2744	END SUBROUTINE chem_exchange_horiz_bounds
2745
2746
2747	!------------------------------------------------------------------------------!
2748	! Description:
2749	! ------------
2750	!> Subroutine calculating prognostic equations for chemical species
2751	!> (vector-optimized).
2752	!> Routine is called separately for each chemical species over a loop from
2753	!> prognostic_equations.
2754	!------------------------------------------------------------------------------!
2755	SUBROUTINE chem_prognostic_equations()
2756
2757
2758	INTEGER :: i !< running index
2759	INTEGER :: j !< running index
2760	INTEGER :: k !< running index
2761
2762	INTEGER(iwp) :: ilsp !<
2763
2764
2765	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'start' )
2766
2767	DO ilsp = 1, nvar
2768	!
2769	!-- Tendency terms for chemical species
2770	tend = 0.0_wp
2771	!
2772	!-- Advection terms
2773	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2774	IF ( ws_scheme_sca ) THEN
2775	CALL advec_s_ws( cs_advc_flags_s, chem_species(ilsp)%conc, 'kc', &
2776	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
2777	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
2778	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
2779	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns )
2780	ELSE
2781	CALL advec_s_pw( chem_species(ilsp)%conc )
2782	ENDIF
2783	ELSE
2784	CALL advec_s_up( chem_species(ilsp)%conc )
2785	ENDIF
2786	!
2787	!-- Diffusion terms (the last three arguments are zero)
2788	CALL diffusion_s( chem_species(ilsp)%conc, &
2789	surf_def_h(0)%cssws(ilsp,:), &
2790	surf_def_h(1)%cssws(ilsp,:), &
2791	surf_def_h(2)%cssws(ilsp,:), &
2792	surf_lsm_h%cssws(ilsp,:), &
2793	surf_usm_h%cssws(ilsp,:), &
2794	surf_def_v(0)%cssws(ilsp,:), &
2795	surf_def_v(1)%cssws(ilsp,:), &
2796	surf_def_v(2)%cssws(ilsp,:), &
2797	surf_def_v(3)%cssws(ilsp,:), &
2798	surf_lsm_v(0)%cssws(ilsp,:), &
2799	surf_lsm_v(1)%cssws(ilsp,:), &
2800	surf_lsm_v(2)%cssws(ilsp,:), &
2801	surf_lsm_v(3)%cssws(ilsp,:), &
2802	surf_usm_v(0)%cssws(ilsp,:), &
2803	surf_usm_v(1)%cssws(ilsp,:), &
2804	surf_usm_v(2)%cssws(ilsp,:), &
2805	surf_usm_v(3)%cssws(ilsp,:) )
2806	!
2807	!-- Prognostic equation for chemical species
2808	DO i = nxl, nxr
2809	DO j = nys, nyn
2810	DO k = nzb+1, nzt
2811	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) &
2812	+ ( dt_3d * &
2813	( tsc(2) * tend(k,j,i) &
2814	+ tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) &
2815	) &
2816	- tsc(5) * rdf_sc(k) &
2817	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2818	) &
2819	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
2820
2821	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2822	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i)
2823	ENDIF
2824	ENDDO
2825	ENDDO
2826	ENDDO
2827	!
2828	!-- Calculate tendencies for the next Runge-Kutta step
2829	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2830	IF ( intermediate_timestep_count == 1 ) THEN
2831	DO i = nxl, nxr
2832	DO j = nys, nyn
2833	DO k = nzb+1, nzt
2834	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2835	ENDDO
2836	ENDDO
2837	ENDDO
2838	ELSEIF ( intermediate_timestep_count < &
2839	intermediate_timestep_count_max ) THEN
2840	DO i = nxl, nxr
2841	DO j = nys, nyn
2842	DO k = nzb+1, nzt
2843	chem_species(ilsp)%tconc_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2844	+ 5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2845	ENDDO
2846	ENDDO
2847	ENDDO
2848	ENDIF
2849	ENDIF
2850
2851	ENDDO
2852
2853	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'stop' )
2854
2855	END SUBROUTINE chem_prognostic_equations
2856
2857
2858	!------------------------------------------------------------------------------!
2859	! Description:
2860	! ------------
2861	!> Subroutine calculating prognostic equations for chemical species
2862	!> (cache-optimized).
2863	!> Routine is called separately for each chemical species over a loop from
2864	!> prognostic_equations.
2865	!------------------------------------------------------------------------------!
2866	SUBROUTINE chem_prognostic_equations_ij( i, j, i_omp_start, tn )
2867
2868
2869	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn
2870	INTEGER(iwp) :: ilsp
2871	!
2872	!-- local variables
2873
2874	INTEGER :: k
2875
2876	DO ilsp = 1, nvar
2877	!
2878	!-- Tendency-terms for chem spcs.
2879	tend(:,j,i) = 0.0_wp
2880	!
2881	!-- Advection terms
2882	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2883	IF ( ws_scheme_sca ) THEN
2884	CALL advec_s_ws( cs_advc_flags_s, &
2885	i, &
2886	j, &
2887	chem_species(ilsp)%conc, &
2888	'kc', &
2889	chem_species(ilsp)%flux_s_cs, &
2890	chem_species(ilsp)%diss_s_cs, &
2891	chem_species(ilsp)%flux_l_cs, &
2892	chem_species(ilsp)%diss_l_cs, &
2893	i_omp_start, &
2894	tn, &
2895	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
2896	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
2897	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
2898	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns, &
2899	monotonic_limiter_z )
2900	ELSE
2901	CALL advec_s_pw( i, j, chem_species(ilsp)%conc )
2902	ENDIF
2903	ELSE
2904	CALL advec_s_up( i, j, chem_species(ilsp)%conc )
2905	ENDIF
2906	!
2907	!-- Diffusion terms (the last three arguments are zero)
2908
2909	CALL diffusion_s( i, j, chem_species(ilsp)%conc, &
2910	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2911	surf_def_h(2)%cssws(ilsp,:), &
2912	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2913	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2914	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2915	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2916	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2917	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2918	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2919	!
2920	!-- Prognostic equation for chem spcs
2921	DO k = nzb+1, nzt
2922	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) + ( dt_3d * &
2923	( tsc(2) * tend(k,j,i) + &
2924	tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) ) &
2925	- tsc(5) * rdf_sc(k) &
2926	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2927	) &
2928	* MERGE( 1.0_wp, 0.0_wp, &
2929	BTEST( wall_flags_0(k,j,i), 0 ) &
2930	)
2931
2932	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2933	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i) !FKS6
2934	ENDIF
2935	ENDDO
2936	!
2937	!-- Calculate tendencies for the next Runge-Kutta step
2938	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2939	IF ( intermediate_timestep_count == 1 ) THEN
2940	DO k = nzb+1, nzt
2941	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2942	ENDDO
2943	ELSEIF ( intermediate_timestep_count < &
2944	intermediate_timestep_count_max ) THEN
2945	DO k = nzb+1, nzt
2946	chem_species(ilsp)%tconc_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2947	5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2948	ENDDO
2949	ENDIF
2950	ENDIF
2951
2952	ENDDO
2953
2954	END SUBROUTINE chem_prognostic_equations_ij
2955
2956
2957	!------------------------------------------------------------------------------!
2958	! Description:
2959	! ------------
2960	!> Subroutine to read restart data of chemical species
2961	!------------------------------------------------------------------------------!
2962	SUBROUTINE chem_rrd_local( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2963	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2964	nys_on_file, tmp_3d, found )
2965
2966	USE control_parameters
2967
2968
2969	CHARACTER (LEN=20) :: spc_name_av !<
2970
2971	INTEGER(iwp) :: lsp !<
2972	INTEGER(iwp) :: k !<
2973	INTEGER(iwp) :: nxlc !<
2974	INTEGER(iwp) :: nxlf !<
2975	INTEGER(iwp) :: nxl_on_file !<
2976	INTEGER(iwp) :: nxrc !<
2977	INTEGER(iwp) :: nxrf !<
2978	INTEGER(iwp) :: nxr_on_file !<
2979	INTEGER(iwp) :: nync !<
2980	INTEGER(iwp) :: nynf !<
2981	INTEGER(iwp) :: nyn_on_file !<
2982	INTEGER(iwp) :: nysc !<
2983	INTEGER(iwp) :: nysf !<
2984	INTEGER(iwp) :: nys_on_file !<
2985
2986	LOGICAL, INTENT(OUT) :: found
2987
2988	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
2989
2990
2991	found = .FALSE.
2992
2993
2994	IF ( ALLOCATED(chem_species) ) THEN
2995
2996	DO lsp = 1, nspec
2997
2998	!< for time-averaged chemical conc.
2999	spc_name_av = TRIM( chem_species(lsp)%name )//'_av'
3000
3001	IF ( restart_string(1:length) == TRIM( chem_species(lsp)%name) ) &
3002	THEN
3003	!< read data into tmp_3d
3004	IF ( k == 1 ) READ ( 13 ) tmp_3d
3005	!< fill ..%conc in the restart run
3006	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
3007	nxlc-nbgp:nxrc+nbgp) = &
3008	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
3009	found = .TRUE.
3010	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
3011	IF ( k == 1 ) READ ( 13 ) tmp_3d
3012	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
3013	nxlc-nbgp:nxrc+nbgp) = &
3014	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
3015	found = .TRUE.
3016	ENDIF
3017
3018	ENDDO
3019
3020	ENDIF
3021
3022
3023	END SUBROUTINE chem_rrd_local
3024
3025
3026	!-------------------------------------------------------------------------------!
3027	!> Description:
3028	!> Calculation of horizontally averaged profiles
3029	!> This routine is called for every statistic region (sr) defined by the user,
3030	!> but at least for the region "total domain" (sr=0).
3031	!> quantities.
3032	!-------------------------------------------------------------------------------!
3033	SUBROUTINE chem_statistics( mode, sr, tn )
3034
3035
3036	USE arrays_3d
3037
3038	USE statistics
3039
3040
3041	CHARACTER (LEN=*) :: mode !<
3042
3043	INTEGER(iwp) :: i !< running index on x-axis
3044	INTEGER(iwp) :: j !< running index on y-axis
3045	INTEGER(iwp) :: k !< vertical index counter
3046	INTEGER(iwp) :: sr !< statistical region
3047	INTEGER(iwp) :: tn !< thread number
3048	INTEGER(iwp) :: lpr !< running index chem spcs
3049
3050	IF ( mode == 'profiles' ) THEN
3051	!
3052	!
3053	!-- Sample on how to calculate horizontally averaged profiles of user-
3054	!-- defined quantities. Each quantity is identified by the index
3055	!-- "pr_palm+#" where "#" is an integer starting from 1. These
3056	!-- user-profile-numbers must also be assigned to the respective strings
3057	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
3058	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
3059	!-- wpt), dim-4 = statistical region.
3060
3061	!$OMP DO
3062	DO i = nxl, nxr
3063	DO j = nys, nyn
3064	DO k = nzb, nzt+1
3065	DO lpr = 1, cs_pr_count
3066
3067	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
3068	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
3069	rmask(j,i,sr) * &
3070	MERGE( 1.0_wp, 0.0_wp, &
3071	BTEST( wall_flags_0(k,j,i), 22 ) )
3072	ENDDO
3073	ENDDO
3074	ENDDO
3075	ENDDO
3076	ELSEIF ( mode == 'time_series' ) THEN
3077	! @todo
3078	ENDIF
3079
3080	END SUBROUTINE chem_statistics
3081
3082
3083	!------------------------------------------------------------------------------!
3084	! Description:
3085	! ------------
3086	!> Subroutine for swapping of timelevels for chemical species
3087	!> called out from subroutine swap_timelevel
3088	!------------------------------------------------------------------------------!
3089
3090
3091	SUBROUTINE chem_swap_timelevel( level )
3092
3093
3094	INTEGER(iwp), INTENT(IN) :: level
3095	!
3096	!-- local variables
3097	INTEGER(iwp) :: lsp
3098
3099
3100	IF ( level == 0 ) THEN
3101	DO lsp=1, nvar
3102	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3103	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3104	ENDDO
3105	ELSE
3106	DO lsp=1, nvar
3107	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3108	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3109	ENDDO
3110	ENDIF
3111
3112	RETURN
3113	END SUBROUTINE chem_swap_timelevel
3114
3115
3116	!------------------------------------------------------------------------------!
3117	! Description:
3118	! ------------
3119	!> Subroutine to write restart data for chemistry model
3120	!------------------------------------------------------------------------------!
3121	SUBROUTINE chem_wrd_local
3122
3123
3124	INTEGER(iwp) :: lsp !< running index for chem spcs.
3125
3126	DO lsp = 1, nspec
3127	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
3128	WRITE ( 14 ) chem_species(lsp)%conc
3129	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
3130	WRITE ( 14 ) chem_species(lsp)%conc_av
3131	ENDDO
3132
3133	END SUBROUTINE chem_wrd_local
3134
3135
3136	!-------------------------------------------------------------------------------!
3137	! Description:
3138	! ------------
3139	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
3140	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
3141	!> considered. The deposition of particles is derived following Zhang et al.,
3142	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
3143	!>
3144	!> @TODO: Consider deposition on vertical surfaces
3145	!> @TODO: Consider overlaying horizontal surfaces
3146	!> @TODO: Consider resolved vegetation
3147	!> @TODO: Check error messages
3148	!-------------------------------------------------------------------------------!
3149	SUBROUTINE chem_depo( i, j )
3150
3151	USE control_parameters, &
3152	ONLY: dt_3d, intermediate_timestep_count, latitude
3153
3154	USE arrays_3d, &
3155	ONLY: dzw, rho_air_zw
3156
3157	USE date_and_time_mod, &
3158	ONLY: day_of_year
3159
3160	USE surface_mod, &
3161	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
3162	surf_type, surf_usm_h
3163
3164	USE radiation_model_mod, &
3165	ONLY: cos_zenith
3166
3167
3168	INTEGER(iwp), INTENT(IN) :: i
3169	INTEGER(iwp), INTENT(IN) :: j
3170	INTEGER(iwp) :: k !< matching k to surface m at i,j
3171	INTEGER(iwp) :: lsp !< running index for chem spcs.
3172	INTEGER(iwp) :: luv_palm !< index of PALM LSM vegetation_type at current surface element
3173	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
3174	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
3175	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
3176	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
3177	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
3178	INTEGER(iwp) :: luv_dep !< matching DEPAC LU to luv_palm
3179	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
3180	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
3181	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
3182	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
3183	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
3184	INTEGER(iwp) :: m !< index for horizontal surfaces
3185
3186	INTEGER(iwp) :: pspec !< running index
3187	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
3188	!
3189	!-- Vegetation !< Assign PALM classes to DEPAC land use classes
3190	INTEGER(iwp) :: ind_luv_user = 0 !< ERROR as no class given in PALM
3191	INTEGER(iwp) :: ind_luv_b_soil = 1 !< assigned to ilu_desert
3192	INTEGER(iwp) :: ind_luv_mixed_crops = 2 !< assigned to ilu_arable
3193	INTEGER(iwp) :: ind_luv_s_grass = 3 !< assigned to ilu_grass
3194	INTEGER(iwp) :: ind_luv_ev_needle_trees = 4 !< assigned to ilu_coniferous_forest
3195	INTEGER(iwp) :: ind_luv_de_needle_trees = 5 !< assigned to ilu_coniferous_forest
3196	INTEGER(iwp) :: ind_luv_ev_broad_trees = 6 !< assigned to ilu_tropical_forest
3197	INTEGER(iwp) :: ind_luv_de_broad_trees = 7 !< assigned to ilu_deciduous_forest
3198	INTEGER(iwp) :: ind_luv_t_grass = 8 !< assigned to ilu_grass
3199	INTEGER(iwp) :: ind_luv_desert = 9 !< assigned to ilu_desert
3200	INTEGER(iwp) :: ind_luv_tundra = 10 !< assigned to ilu_other
3201	INTEGER(iwp) :: ind_luv_irr_crops = 11 !< assigned to ilu_arable
3202	INTEGER(iwp) :: ind_luv_semidesert = 12 !< assigned to ilu_other
3203	INTEGER(iwp) :: ind_luv_ice = 13 !< assigned to ilu_ice
3204	INTEGER(iwp) :: ind_luv_marsh = 14 !< assigned to ilu_other
3205	INTEGER(iwp) :: ind_luv_ev_shrubs = 15 !< assigned to ilu_mediterrean_scrub
3206	INTEGER(iwp) :: ind_luv_de_shrubs = 16 !< assigned to ilu_mediterrean_scrub
3207	INTEGER(iwp) :: ind_luv_mixed_forest = 17 !< assigned to ilu_coniferous_forest (ave(decid+conif))
3208	INTEGER(iwp) :: ind_luv_intrup_forest = 18 !< assigned to ilu_other (ave(other+decid))
3209	!
3210	!-- Water
3211	INTEGER(iwp) :: ind_luw_user = 0 !< ERROR as no class given in PALM
3212	INTEGER(iwp) :: ind_luw_lake = 1 !< assigned to ilu_water_inland
3213	INTEGER(iwp) :: ind_luw_river = 2 !< assigned to ilu_water_inland
3214	INTEGER(iwp) :: ind_luw_ocean = 3 !< assigned to ilu_water_sea
3215	INTEGER(iwp) :: ind_luw_pond = 4 !< assigned to ilu_water_inland
3216	INTEGER(iwp) :: ind_luw_fountain = 5 !< assigned to ilu_water_inland
3217	!
3218	!-- Pavement
3219	INTEGER(iwp) :: ind_lup_user = 0 !< ERROR as no class given in PALM
3220	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< assigned to ilu_desert
3221	INTEGER(iwp) :: ind_lup_asph = 2 !< assigned to ilu_desert
3222	INTEGER(iwp) :: ind_lup_conc = 3 !< assigned to ilu_desert
3223	INTEGER(iwp) :: ind_lup_sett = 4 !< assigned to ilu_desert
3224	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< assigned to ilu_desert
3225	INTEGER(iwp) :: ind_lup_cobblest = 6 !< assigned to ilu_desert
3226	INTEGER(iwp) :: ind_lup_metal = 7 !< assigned to ilu_desert
3227	INTEGER(iwp) :: ind_lup_wood = 8 !< assigned to ilu_desert
3228	INTEGER(iwp) :: ind_lup_gravel = 9 !< assigned to ilu_desert
3229	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< assigned to ilu_desert
3230	INTEGER(iwp) :: ind_lup_pebblest = 11 !< assigned to ilu_desert
3231	INTEGER(iwp) :: ind_lup_woodchips = 12 !< assigned to ilu_desert
3232	INTEGER(iwp) :: ind_lup_tartan = 13 !< assigned to ilu_desert
3233	INTEGER(iwp) :: ind_lup_art_turf = 14 !< assigned to ilu_desert
3234	INTEGER(iwp) :: ind_lup_clay = 15 !< assigned to ilu_desert
3235	!
3236	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
3237	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
3238	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
3239	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
3240
3241	INTEGER(iwp) :: part_type !< index for particle type (PM10 or PM25) in particle_pars
3242
3243	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
3244
3245	REAL(wp) :: dt_chem !< length of chem time step
3246	REAL(wp) :: dh !< vertical grid size
3247	REAL(wp) :: inv_dh !< inverse of vertical grid size
3248	REAL(wp) :: dt_dh !< dt_chem/dh
3249
3250	REAL(wp) :: dens !< density at layer k at i,j
3251	REAL(wp) :: r_aero_surf !< aerodynamic resistance (s/m) at current surface element
3252	REAL(wp) :: ustar_surf !< ustar at current surface element
3253	REAL(wp) :: z0h_surf !< roughness length for heat at current surface element
3254	REAL(wp) :: solar_rad !< solar radiation, direct and diffuse, at current surface element
3255	REAL(wp) :: ppm2ugm3 !< conversion factor from ppm to ug/m3
3256	REAL(wp) :: rh_surf !< relative humidity at current surface element
3257	REAL(wp) :: lai !< leaf area index at current surface element
3258	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
3259
3260	REAL(wp) :: slinnfac
3261	REAL(wp) :: visc !< Viscosity
3262	REAL(wp) :: vs !< Sedimentation velocity
3263	REAL(wp) :: vd_lu !< deposition velocity (m/s)
3264	REAL(wp) :: rs !< Sedimentaion resistance (s/m)
3265	REAL(wp) :: rb !< quasi-laminar boundary layer resistance (s/m)
3266	REAL(wp) :: rc_tot !< total canopy resistance (s/m)
3267
3268	REAL(wp) :: conc_ijk_ugm3 !< concentration at i, j, k in ug/m3
3269	REAL(wp) :: diffusivity !< diffusivity
3270
3271
3272	REAL(wp), DIMENSION(nspec) :: bud_luv !< budget for LSM vegetation type at current surface element
3273	REAL(wp), DIMENSION(nspec) :: bud_lup !< budget for LSM pavement type at current surface element
3274	REAL(wp), DIMENSION(nspec) :: bud_luw !< budget for LSM water type at current surface element
3275	REAL(wp), DIMENSION(nspec) :: bud_luu !< budget for USM walls/roofs at current surface element
3276	REAL(wp), DIMENSION(nspec) :: bud_lug !< budget for USM green surfaces at current surface element
3277	REAL(wp), DIMENSION(nspec) :: bud_lud !< budget for USM windows at current surface element
3278	REAL(wp), DIMENSION(nspec) :: bud !< overall budget at current surface element
3279	REAL(wp), DIMENSION(nspec) :: conc_ijk !< concentration at i,j,k
3280	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3), for now kept to zero for all species!
3281
3282
3283	REAL(wp) :: temp_tmp !< temperatur at i,j,k
3284	REAL(wp) :: ts !< surface temperatur in degrees celsius
3285	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
3286	!
3287	!-- Particle parameters (PM10 (1), PM25 (2))
3288	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
3289	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
3290	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
3291	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
3292	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
3293	/), (/ 3, 2 /) )
3294
3295	LOGICAL :: match_lsm !< flag indicating natural-type surface
3296	LOGICAL :: match_usm !< flag indicating urban-type surface
3297	!
3298	!-- List of names of possible tracers
3299	CHARACTER(LEN=*), PARAMETER :: pspecnames(nposp) = (/ &
3300	'NO2 ', & !< NO2
3301	'NO ', & !< NO
3302	'O3 ', & !< O3
3303	'CO ', & !< CO
3304	'form ', & !< FORM
3305	'ald ', & !< ALD
3306	'pan ', & !< PAN
3307	'mgly ', & !< MGLY
3308	'par ', & !< PAR
3309	'ole ', & !< OLE
3310	'eth ', & !< ETH
3311	'tol ', & !< TOL
3312	'cres ', & !< CRES
3313	'xyl ', & !< XYL
3314	'SO4a_f ', & !< SO4a_f
3315	'SO2 ', & !< SO2
3316	'HNO2 ', & !< HNO2
3317	'CH4 ', & !< CH4
3318	'NH3 ', & !< NH3
3319	'NO3 ', & !< NO3
3320	'OH ', & !< OH
3321	'HO2 ', & !< HO2
3322	'N2O5 ', & !< N2O5
3323	'SO4a_c ', & !< SO4a_c
3324	'NH4a_f ', & !< NH4a_f
3325	'NO3a_f ', & !< NO3a_f
3326	'NO3a_c ', & !< NO3a_c
3327	'C2O3 ', & !< C2O3
3328	'XO2 ', & !< XO2
3329	'XO2N ', & !< XO2N
3330	'cro ', & !< CRO
3331	'HNO3 ', & !< HNO3
3332	'H2O2 ', & !< H2O2
3333	'iso ', & !< ISO
3334	'ispd ', & !< ISPD
3335	'to2 ', & !< TO2
3336	'open ', & !< OPEN
3337	'terp ', & !< TERP
3338	'ec_f ', & !< EC_f
3339	'ec_c ', & !< EC_c
3340	'pom_f ', & !< POM_f
3341	'pom_c ', & !< POM_c
3342	'ppm_f ', & !< PPM_f
3343	'ppm_c ', & !< PPM_c
3344	'na_ff ', & !< Na_ff
3345	'na_f ', & !< Na_f
3346	'na_c ', & !< Na_c
3347	'na_cc ', & !< Na_cc
3348	'na_ccc ', & !< Na_ccc
3349	'dust_ff ', & !< dust_ff
3350	'dust_f ', & !< dust_f
3351	'dust_c ', & !< dust_c
3352	'dust_cc ', & !< dust_cc
3353	'dust_ccc ', & !< dust_ccc
3354	'tpm10 ', & !< tpm10
3355	'tpm25 ', & !< tpm25
3356	'tss ', & !< tss
3357	'tdust ', & !< tdust
3358	'tc ', & !< tc
3359	'tcg ', & !< tcg
3360	'tsoa ', & !< tsoa
3361	'tnmvoc ', & !< tnmvoc
3362	'SOxa ', & !< SOxa
3363	'NOya ', & !< NOya
3364	'NHxa ', & !< NHxa
3365	'NO2_obs ', & !< NO2_obs
3366	'tpm10_biascorr', & !< tpm10_biascorr
3367	'tpm25_biascorr', & !< tpm25_biascorr
3368	'O3_biascorr ' /) !< o3_biascorr
3369	!
3370	!-- tracer mole mass:
3371	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3372	xm_O * 2 + xm_N, & !< NO2
3373	xm_O + xm_N, & !< NO
3374	xm_O * 3, & !< O3
3375	xm_C + xm_O, & !< CO
3376	xm_H * 2 + xm_C + xm_O, & !< FORM
3377	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3378	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3379	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3380	xm_H * 3 + xm_C, & !< PAR
3381	xm_H * 3 + xm_C * 2, & !< OLE
3382	xm_H * 4 + xm_C * 2, & !< ETH
3383	xm_H * 8 + xm_C * 7, & !< TOL
3384	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3385	xm_H * 10 + xm_C * 8, & !< XYL
3386	xm_S + xm_O * 4, & !< SO4a_f
3387	xm_S + xm_O * 2, & !< SO2
3388	xm_H + xm_O * 2 + xm_N, & !< HNO2
3389	xm_H * 4 + xm_C, & !< CH4
3390	xm_H * 3 + xm_N, & !< NH3
3391	xm_O * 3 + xm_N, & !< NO3
3392	xm_H + xm_O, & !< OH
3393	xm_H + xm_O * 2, & !< HO2
3394	xm_O * 5 + xm_N * 2, & !< N2O5
3395	xm_S + xm_O * 4, & !< SO4a_c
3396	xm_H * 4 + xm_N, & !< NH4a_f
3397	xm_O * 3 + xm_N, & !< NO3a_f
3398	xm_O * 3 + xm_N, & !< NO3a_c
3399	xm_C * 2 + xm_O * 3, & !< C2O3
3400	xm_dummy, & !< XO2
3401	xm_dummy, & !< XO2N
3402	xm_dummy, & !< CRO
3403	xm_H + xm_O * 3 + xm_N, & !< HNO3
3404	xm_H * 2 + xm_O * 2, & !< H2O2
3405	xm_H * 8 + xm_C * 5, & !< ISO
3406	xm_dummy, & !< ISPD
3407	xm_dummy, & !< TO2
3408	xm_dummy, & !< OPEN
3409	xm_H * 16 + xm_C * 10, & !< TERP
3410	xm_dummy, & !< EC_f
3411	xm_dummy, & !< EC_c
3412	xm_dummy, & !< POM_f
3413	xm_dummy, & !< POM_c
3414	xm_dummy, & !< PPM_f
3415	xm_dummy, & !< PPM_c
3416	xm_Na, & !< Na_ff
3417	xm_Na, & !< Na_f
3418	xm_Na, & !< Na_c
3419	xm_Na, & !< Na_cc
3420	xm_Na, & !< Na_ccc
3421	xm_dummy, & !< dust_ff
3422	xm_dummy, & !< dust_f
3423	xm_dummy, & !< dust_c
3424	xm_dummy, & !< dust_cc
3425	xm_dummy, & !< dust_ccc
3426	xm_dummy, & !< tpm10
3427	xm_dummy, & !< tpm25
3428	xm_dummy, & !< tss
3429	xm_dummy, & !< tdust
3430	xm_dummy, & !< tc
3431	xm_dummy, & !< tcg
3432	xm_dummy, & !< tsoa
3433	xm_dummy, & !< tnmvoc
3434	xm_dummy, & !< SOxa
3435	xm_dummy, & !< NOya
3436	xm_dummy, & !< NHxa
3437	xm_O * 2 + xm_N, & !< NO2_obs
3438	xm_dummy, & !< tpm10_biascorr
3439	xm_dummy, & !< tpm25_biascorr
3440	xm_O * 3 /) !< o3_biascorr
3441	!
3442	!-- Initialize surface element m
3443	m = 0
3444	k = 0
3445	!
3446	!-- LSM or USM surface present at i,j:
3447	!-- Default surfaces are NOT considered for deposition
3448	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3449	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3450	!
3451	!--For LSM surfaces
3452
3453	IF ( match_lsm ) THEN
3454	!
3455	!-- Get surface element information at i,j:
3456	m = surf_lsm_h%start_index(j,i)
3457	k = surf_lsm_h%k(m)
3458	!
3459	!-- Get needed variables for surface element m
3460	ustar_surf = surf_lsm_h%us(m)
3461	z0h_surf = surf_lsm_h%z0h(m)
3462	r_aero_surf = surf_lsm_h%r_a(m)
3463	solar_rad = surf_lsm_h%rad_sw_dir(m) + surf_lsm_h%rad_sw_dif(m)
3464
3465	lai = surf_lsm_h%lai(m)
3466	sai = lai + 1
3467	!
3468	!-- For small grid spacing neglect R_a
3469	IF ( dzw(k) <= 1.0 ) THEN
3470	r_aero_surf = 0.0_wp
3471	ENDIF
3472	!
3473	!-- Initialize lu's
3474	luv_palm = 0
3475	luv_dep = 0
3476	lup_palm = 0
3477	lup_dep = 0
3478	luw_palm = 0
3479	luw_dep = 0
3480	!
3481	!-- Initialize budgets
3482	bud_luv = 0.0_wp
3483	bud_lup = 0.0_wp
3484	bud_luw = 0.0_wp
3485	!
3486	!-- Get land use for i,j and assign to DEPAC lu
3487	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3488	luv_palm = surf_lsm_h%vegetation_type(m)
3489	IF ( luv_palm == ind_luv_user ) THEN
3490	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3491	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3492	ELSEIF ( luv_palm == ind_luv_b_soil ) THEN
3493	luv_dep = 9
3494	ELSEIF ( luv_palm == ind_luv_mixed_crops ) THEN
3495	luv_dep = 2
3496	ELSEIF ( luv_palm == ind_luv_s_grass ) THEN
3497	luv_dep = 1
3498	ELSEIF ( luv_palm == ind_luv_ev_needle_trees ) THEN
3499	luv_dep = 4
3500	ELSEIF ( luv_palm == ind_luv_de_needle_trees ) THEN
3501	luv_dep = 4
3502	ELSEIF ( luv_palm == ind_luv_ev_broad_trees ) THEN
3503	luv_dep = 12
3504	ELSEIF ( luv_palm == ind_luv_de_broad_trees ) THEN
3505	luv_dep = 5
3506	ELSEIF ( luv_palm == ind_luv_t_grass ) THEN
3507	luv_dep = 1
3508	ELSEIF ( luv_palm == ind_luv_desert ) THEN
3509	luv_dep = 9
3510	ELSEIF ( luv_palm == ind_luv_tundra ) THEN
3511	luv_dep = 8
3512	ELSEIF ( luv_palm == ind_luv_irr_crops ) THEN
3513	luv_dep = 2
3514	ELSEIF ( luv_palm == ind_luv_semidesert ) THEN
3515	luv_dep = 8
3516	ELSEIF ( luv_palm == ind_luv_ice ) THEN
3517	luv_dep = 10
3518	ELSEIF ( luv_palm == ind_luv_marsh ) THEN
3519	luv_dep = 8
3520	ELSEIF ( luv_palm == ind_luv_ev_shrubs ) THEN
3521	luv_dep = 14
3522	ELSEIF ( luv_palm == ind_luv_de_shrubs ) THEN
3523	luv_dep = 14
3524	ELSEIF ( luv_palm == ind_luv_mixed_forest ) THEN
3525	luv_dep = 4
3526	ELSEIF ( luv_palm == ind_luv_intrup_forest ) THEN
3527	luv_dep = 8
3528	ENDIF
3529	ENDIF
3530
3531	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3532	lup_palm = surf_lsm_h%pavement_type(m)
3533	IF ( lup_palm == ind_lup_user ) THEN
3534	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3535	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3536	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3537	lup_dep = 9
3538	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3539	lup_dep = 9
3540	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3541	lup_dep = 9
3542	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3543	lup_dep = 9
3544	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3545	lup_dep = 9
3546	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3547	lup_dep = 9
3548	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3549	lup_dep = 9
3550	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3551	lup_dep = 9
3552	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3553	lup_dep = 9
3554	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3555	lup_dep = 9
3556	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3557	lup_dep = 9
3558	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3559	lup_dep = 9
3560	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3561	lup_dep = 9
3562	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3563	lup_dep = 9
3564	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3565	lup_dep = 9
3566	ENDIF
3567	ENDIF
3568
3569	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3570	luw_palm = surf_lsm_h%water_type(m)
3571	IF ( luw_palm == ind_luw_user ) THEN
3572	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3573	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3574	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3575	luw_dep = 13
3576	ELSEIF ( luw_palm == ind_luw_river ) THEN
3577	luw_dep = 13
3578	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3579	luw_dep = 6
3580	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3581	luw_dep = 13
3582	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3583	luw_dep = 13
3584	ENDIF
3585	ENDIF
3586	!
3587	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3588	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3589	nwet = 1
3590	ELSE
3591	nwet = 0
3592	ENDIF
3593	!
3594	!-- Compute length of time step
3595	IF ( call_chem_at_all_substeps ) THEN
3596	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3597	ELSE
3598	dt_chem = dt_3d
3599	ENDIF
3600
3601	dh = dzw(k)
3602	inv_dh = 1.0_wp / dh
3603	dt_dh = dt_chem/dh
3604	!
3605	!-- Concentration at i,j,k
3606	DO lsp = 1, nspec
3607	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
3608	ENDDO
3609
3610	!-- Temperature at i,j,k
3611	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3612
3613	ts = temp_tmp - 273.15 !< in degrees celcius
3614	!
3615	!-- Viscosity of air
3616	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
3617	!
3618	!-- Air density at k
3619	dens = rho_air_zw(k)
3620	!
3621	!-- Calculate relative humidity from specific humidity for DEPAC
3622	qv_tmp = MAX(q(k,j,i),0.0_wp)
3623	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
3624	!
3625	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3626	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3627	!
3628	!-- Vegetation
3629	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3630
3631	!
3632	!-- No vegetation on bare soil, desert or ice:
3633	IF ( ( luv_palm == ind_luv_b_soil ) .OR. &
3634	( luv_palm == ind_luv_desert ) .OR. &
3635	( luv_palm == ind_luv_ice ) ) THEN
3636
3637	lai = 0.0_wp
3638	sai = 0.0_wp
3639
3640	ENDIF
3641
3642	slinnfac = 1.0_wp
3643	!
3644	!-- Get deposition velocity vd
3645	DO lsp = 1, nvar
3646	!
3647	!-- Initialize
3648	vs = 0.0_wp
3649	vd_lu = 0.0_wp
3650	rs = 0.0_wp
3651	rb = 0.0_wp
3652	rc_tot = 0.0_wp
3653	IF ( spc_names(lsp) == 'PM10' ) THEN
3654	part_type = 1
3655	!
3656	!-- Sedimentation velocity
3657	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3658	particle_pars(ind_p_size, part_type), &
3659	particle_pars(ind_p_slip, part_type), &
3660	visc)
3661
3662	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3663	vs, &
3664	particle_pars(ind_p_size, part_type), &
3665	particle_pars(ind_p_slip, part_type), &
3666	nwet, temp_tmp, dens, visc, &
3667	luv_dep, &
3668	r_aero_surf, ustar_surf )
3669
3670	bud_luv(lsp) = - conc_ijk(lsp) * &
3671	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3672
3673
3674	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3675	part_type = 2
3676	!
3677	!-- Sedimentation velocity
3678	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3679	particle_pars(ind_p_size, part_type), &
3680	particle_pars(ind_p_slip, part_type), &
3681	visc)
3682
3683	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3684	vs, &
3685	particle_pars(ind_p_size, part_type), &
3686	particle_pars(ind_p_slip, part_type), &
3687	nwet, temp_tmp, dens, visc, &
3688	luv_dep , &
3689	r_aero_surf, ustar_surf )
3690
3691	bud_luv(lsp) = - conc_ijk(lsp) * &
3692	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3693
3694	ELSE !< GASES
3695	!
3696	!-- Read spc_name of current species for gas parameter
3697	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3698	i_pspec = 0
3699	DO pspec = 1, nposp
3700	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3701	i_pspec = pspec
3702	END IF
3703	ENDDO
3704
3705	ELSE
3706	!
3707	!-- For now species not deposited
3708	CYCLE
3709	ENDIF
3710	!
3711	!-- Factor used for conversion from ppb to ug/m3 :
3712	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3713	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3714	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3715	!-- thus:
3716	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3717	!-- Use density at k:
3718
3719	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3720	!
3721	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3722	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3723	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3724	!
3725	!-- Diffusivity for DEPAC relevant gases
3726	!-- Use default value
3727	diffusivity = 0.11e-4
3728	!
3729	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3730	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3731	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3732	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3733	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3734	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3735	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3736	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3737	!
3738	!-- Get quasi-laminar boundary layer resistance rb:
3739	CALL get_rb_cell( (luv_dep == ilu_water_sea) .OR. (luv_dep == ilu_water_inland), &
3740	z0h_surf, ustar_surf, diffusivity, &
3741	rb )
3742	!
3743	!-- Get rc_tot
3744	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, solar_rad, cos_zenith, &
3745	rh_surf, lai, sai, nwet, luv_dep, 2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3746	r_aero_surf , rb )
3747	!
3748	!-- Calculate budget
3749	IF ( rc_tot <= 0.0 ) THEN
3750
3751	bud_luv(lsp) = 0.0_wp
3752
3753	ELSE
3754
3755	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3756
3757	bud_luv(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3758	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3759	ENDIF
3760
3761	ENDIF
3762	ENDDO
3763	ENDIF
3764	!
3765	!-- Pavement
3766	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3767	!
3768	!-- No vegetation on pavements:
3769	lai = 0.0_wp
3770	sai = 0.0_wp
3771
3772	slinnfac = 1.0_wp
3773	!
3774	!-- Get vd
3775	DO lsp = 1, nvar
3776	!
3777	!-- Initialize
3778	vs = 0.0_wp
3779	vd_lu = 0.0_wp
3780	rs = 0.0_wp
3781	rb = 0.0_wp
3782	rc_tot = 0.0_wp
3783	IF ( spc_names(lsp) == 'PM10' ) THEN
3784	part_type = 1
3785	!
3786	!-- Sedimentation velocity:
3787	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3788	particle_pars(ind_p_size, part_type), &
3789	particle_pars(ind_p_slip, part_type), &
3790	visc)
3791
3792	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3793	vs, &
3794	particle_pars(ind_p_size, part_type), &
3795	particle_pars(ind_p_slip, part_type), &
3796	nwet, temp_tmp, dens, visc, &
3797	lup_dep, &
3798	r_aero_surf, ustar_surf )
3799
3800	bud_lup(lsp) = - conc_ijk(lsp) * &
3801	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3802
3803
3804	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3805	part_type = 2
3806	!
3807	!-- Sedimentation velocity:
3808	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3809	particle_pars(ind_p_size, part_type), &
3810	particle_pars(ind_p_slip, part_type), &
3811	visc)
3812
3813	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3814	vs, &
3815	particle_pars(ind_p_size, part_type), &
3816	particle_pars(ind_p_slip, part_type), &
3817	nwet, temp_tmp, dens, visc, &
3818	lup_dep, &
3819	r_aero_surf, ustar_surf )
3820
3821	bud_lup(lsp) = - conc_ijk(lsp) * &
3822	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3823
3824	ELSE !<GASES
3825	!
3826	!-- Read spc_name of current species for gas parameter
3827
3828	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3829	i_pspec = 0
3830	DO pspec = 1, nposp
3831	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3832	i_pspec = pspec
3833	END IF
3834	ENDDO
3835
3836	ELSE
3837	!
3838	!-- For now species not deposited
3839	CYCLE
3840	ENDIF
3841	!
3842	!-- Factor used for conversion from ppb to ug/m3 :
3843	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3844	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3845	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3846	!-- thus:
3847	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3848	!-- Use density at lowest layer:
3849
3850	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3851	!
3852	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3853	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3854	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3855	!
3856	!-- Diffusivity for DEPAC relevant gases
3857	!-- Use default value
3858	diffusivity = 0.11e-4
3859	!
3860	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3861	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3862	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3863	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3864	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3865	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3866	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3867	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3868	!
3869	!-- Get quasi-laminar boundary layer resistance rb:
3870	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3871	z0h_surf, ustar_surf, diffusivity, rb )
3872	!
3873	!-- Get rc_tot
3874	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3875	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lup_dep, 2, &
3876	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3877	r_aero_surf , rb )
3878	!
3879	!-- Calculate budget
3880	IF ( rc_tot <= 0.0 ) THEN
3881	bud_lup(lsp) = 0.0_wp
3882	ELSE
3883	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3884	bud_lup(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3885	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3886	ENDIF
3887
3888	ENDIF
3889	ENDDO
3890	ENDIF
3891	!
3892	!-- Water
3893	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3894	!
3895	!-- No vegetation on water:
3896	lai = 0.0_wp
3897	sai = 0.0_wp
3898	slinnfac = 1.0_wp
3899	!
3900	!-- Get vd
3901	DO lsp = 1, nvar
3902	!
3903	!-- Initialize
3904	vs = 0.0_wp
3905	vd_lu = 0.0_wp
3906	rs = 0.0_wp
3907	rb = 0.0_wp
3908	rc_tot = 0.0_wp
3909	IF ( spc_names(lsp) == 'PM10' ) THEN
3910	part_type = 1
3911	!
3912	!-- Sedimentation velocity:
3913	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3914	particle_pars(ind_p_size, part_type), &
3915	particle_pars(ind_p_slip, part_type), &
3916	visc)
3917
3918	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3919	vs, &
3920	particle_pars(ind_p_size, part_type), &
3921	particle_pars(ind_p_slip, part_type), &
3922	nwet, temp_tmp, dens, visc, &
3923	luw_dep, &
3924	r_aero_surf, ustar_surf )
3925
3926	bud_luw(lsp) = - conc_ijk(lsp) * &
3927	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3928
3929	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3930	part_type = 2
3931	!
3932	!-- Sedimentation velocity:
3933	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3934	particle_pars(ind_p_size, part_type), &
3935	particle_pars(ind_p_slip, part_type), &
3936	visc)
3937
3938	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3939	vs, &
3940	particle_pars(ind_p_size, part_type), &
3941	particle_pars(ind_p_slip, part_type), &
3942	nwet, temp_tmp, dens, visc, &
3943	luw_dep, &
3944	r_aero_surf, ustar_surf )
3945
3946	bud_luw(lsp) = - conc_ijk(lsp) * &
3947	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3948
3949	ELSE !<GASES
3950	!
3951	!-- Read spc_name of current species for gas PARAMETER
3952
3953	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3954	i_pspec = 0
3955	DO pspec = 1, nposp
3956	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3957	i_pspec = pspec
3958	END IF
3959	ENDDO
3960
3961	ELSE
3962	!
3963	!-- For now species not deposited
3964	CYCLE
3965	ENDIF
3966	!
3967	!-- Factor used for conversion from ppb to ug/m3 :
3968	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3969	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3970	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3971	!-- thus:
3972	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3973	!-- Use density at lowest layer:
3974
3975	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3976	!
3977	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3978	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3979	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3980	!
3981	!-- Diffusivity for DEPAC relevant gases
3982	!-- Use default value
3983	diffusivity = 0.11e-4
3984	!
3985	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3986	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3987	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3988	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3989	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3990	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3991	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3992	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3993	!
3994	!-- Get quasi-laminar boundary layer resistance rb:
3995	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3996	z0h_surf, ustar_surf, diffusivity, rb )
3997
3998	!-- Get rc_tot
3999	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4000	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luw_dep, 2, &
4001	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4002	r_aero_surf , rb )
4003	!
4004	!-- Calculate budget
4005	IF ( rc_tot <= 0.0 ) THEN
4006
4007	bud_luw(lsp) = 0.0_wp
4008
4009	ELSE
4010
4011	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4012
4013	bud_luw(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4014	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4015	ENDIF
4016
4017	ENDIF
4018	ENDDO
4019	ENDIF
4020
4021
4022	bud = 0.0_wp
4023	!
4024	!-- Calculate overall budget for surface m and adapt concentration
4025	DO lsp = 1, nspec
4026
4027	bud(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_luv(lsp) + &
4028	surf_lsm_h%frac(ind_pav_green,m) * bud_lup(lsp) + &
4029	surf_lsm_h%frac(ind_wat_win,m) * bud_luw(lsp)
4030	!
4031	!-- Compute new concentration:
4032	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4033
4034	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, conc_ijk(lsp))
4035
4036	ENDDO
4037
4038	ENDIF
4039	!
4040	!-- For USM surfaces
4041
4042	IF ( match_usm ) THEN
4043	!
4044	!-- Get surface element information at i,j:
4045	m = surf_usm_h%start_index(j,i)
4046	k = surf_usm_h%k(m)
4047	!
4048	!-- Get needed variables for surface element m
4049	ustar_surf = surf_usm_h%us(m)
4050	z0h_surf = surf_usm_h%z0h(m)
4051	r_aero_surf = surf_usm_h%r_a(m)
4052	solar_rad = surf_usm_h%rad_sw_dir(m) + surf_usm_h%rad_sw_dif(m)
4053	lai = surf_usm_h%lai(m)
4054	sai = lai + 1
4055	!
4056	!-- For small grid spacing neglect R_a
4057	IF ( dzw(k) <= 1.0 ) THEN
4058	r_aero_surf = 0.0_wp
4059	ENDIF
4060	!
4061	!-- Initialize lu's
4062	luu_palm = 0
4063	luu_dep = 0
4064	lug_palm = 0
4065	lug_dep = 0
4066	lud_palm = 0
4067	lud_dep = 0
4068	!
4069	!-- Initialize budgets
4070	bud_luu = 0.0_wp
4071	bud_lug = 0.0_wp
4072	bud_lud = 0.0_wp
4073	!
4074	!-- Get land use for i,j and assign to DEPAC lu
4075	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4076	!
4077	!-- For green urban surfaces (e.g. green roofs
4078	!-- assume LU short grass
4079	lug_palm = ind_luv_s_grass
4080	IF ( lug_palm == ind_luv_user ) THEN
4081	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
4082	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
4083	ELSEIF ( lug_palm == ind_luv_b_soil ) THEN
4084	lug_dep = 9
4085	ELSEIF ( lug_palm == ind_luv_mixed_crops ) THEN
4086	lug_dep = 2
4087	ELSEIF ( lug_palm == ind_luv_s_grass ) THEN
4088	lug_dep = 1
4089	ELSEIF ( lug_palm == ind_luv_ev_needle_trees ) THEN
4090	lug_dep = 4
4091	ELSEIF ( lug_palm == ind_luv_de_needle_trees ) THEN
4092	lug_dep = 4
4093	ELSEIF ( lug_palm == ind_luv_ev_broad_trees ) THEN
4094	lug_dep = 12
4095	ELSEIF ( lug_palm == ind_luv_de_broad_trees ) THEN
4096	lug_dep = 5
4097	ELSEIF ( lug_palm == ind_luv_t_grass ) THEN
4098	lug_dep = 1
4099	ELSEIF ( lug_palm == ind_luv_desert ) THEN
4100	lug_dep = 9
4101	ELSEIF ( lug_palm == ind_luv_tundra ) THEN
4102	lug_dep = 8
4103	ELSEIF ( lug_palm == ind_luv_irr_crops ) THEN
4104	lug_dep = 2
4105	ELSEIF ( lug_palm == ind_luv_semidesert ) THEN
4106	lug_dep = 8
4107	ELSEIF ( lug_palm == ind_luv_ice ) THEN
4108	lug_dep = 10
4109	ELSEIF ( lug_palm == ind_luv_marsh ) THEN
4110	lug_dep = 8
4111	ELSEIF ( lug_palm == ind_luv_ev_shrubs ) THEN
4112	lug_dep = 14
4113	ELSEIF ( lug_palm == ind_luv_de_shrubs ) THEN
4114	lug_dep = 14
4115	ELSEIF ( lug_palm == ind_luv_mixed_forest ) THEN
4116	lug_dep = 4
4117	ELSEIF ( lug_palm == ind_luv_intrup_forest ) THEN
4118	lug_dep = 8
4119	ENDIF
4120	ENDIF
4121
4122	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4123	!
4124	!-- For walls in USM assume concrete walls/roofs,
4125	!-- assumed LU class desert as also assumed for
4126	!-- pavements in LSM
4127	luu_palm = ind_lup_conc
4128	IF ( luu_palm == ind_lup_user ) THEN
4129	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4130	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
4131	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
4132	luu_dep = 9
4133	ELSEIF ( luu_palm == ind_lup_asph ) THEN
4134	luu_dep = 9
4135	ELSEIF ( luu_palm == ind_lup_conc ) THEN
4136	luu_dep = 9
4137	ELSEIF ( luu_palm == ind_lup_sett ) THEN
4138	luu_dep = 9
4139	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
4140	luu_dep = 9
4141	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
4142	luu_dep = 9
4143	ELSEIF ( luu_palm == ind_lup_metal ) THEN
4144	luu_dep = 9
4145	ELSEIF ( luu_palm == ind_lup_wood ) THEN
4146	luu_dep = 9
4147	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
4148	luu_dep = 9
4149	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
4150	luu_dep = 9
4151	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
4152	luu_dep = 9
4153	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
4154	luu_dep = 9
4155	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
4156	luu_dep = 9
4157	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
4158	luu_dep = 9
4159	ELSEIF ( luu_palm == ind_lup_clay ) THEN
4160	luu_dep = 9
4161	ENDIF
4162	ENDIF
4163
4164	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4165	!
4166	!-- For windows in USM assume metal as this is
4167	!-- as close as we get, assumed LU class desert
4168	!-- as also assumed for pavements in LSM
4169	lud_palm = ind_lup_metal
4170	IF ( lud_palm == ind_lup_user ) THEN
4171	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4172	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
4173	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
4174	lud_dep = 9
4175	ELSEIF ( lud_palm == ind_lup_asph ) THEN
4176	lud_dep = 9
4177	ELSEIF ( lud_palm == ind_lup_conc ) THEN
4178	lud_dep = 9
4179	ELSEIF ( lud_palm == ind_lup_sett ) THEN
4180	lud_dep = 9
4181	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
4182	lud_dep = 9
4183	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
4184	lud_dep = 9
4185	ELSEIF ( lud_palm == ind_lup_metal ) THEN
4186	lud_dep = 9
4187	ELSEIF ( lud_palm == ind_lup_wood ) THEN
4188	lud_dep = 9
4189	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
4190	lud_dep = 9
4191	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
4192	lud_dep = 9
4193	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
4194	lud_dep = 9
4195	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
4196	lud_dep = 9
4197	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
4198	lud_dep = 9
4199	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
4200	lud_dep = 9
4201	ELSEIF ( lud_palm == ind_lup_clay ) THEN
4202	lud_dep = 9
4203	ENDIF
4204	ENDIF
4205	!
4206	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
4207	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
4208	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
4209	! nwet = 1
4210	!ELSE
4211	nwet = 0
4212	!ENDIF
4213	!
4214	!-- Compute length of time step
4215	IF ( call_chem_at_all_substeps ) THEN
4216	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
4217	ELSE
4218	dt_chem = dt_3d
4219	ENDIF
4220
4221	dh = dzw(k)
4222	inv_dh = 1.0_wp / dh
4223	dt_dh = dt_chem/dh
4224	!
4225	!-- Concentration at i,j,k
4226	DO lsp = 1, nspec
4227	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
4228	ENDDO
4229	!
4230	!-- Temperature at i,j,k
4231	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
4232
4233	ts = temp_tmp - 273.15 !< in degrees celcius
4234	!
4235	!-- Viscosity of air
4236	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
4237	!
4238	!-- Air density at k
4239	dens = rho_air_zw(k)
4240	!
4241	!-- Calculate relative humidity from specific humidity for DEPAC
4242	qv_tmp = MAX(q(k,j,i),0.0_wp)
4243	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
4244	!
4245	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
4246	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
4247	!
4248	!-- Walls/roofs
4249	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4250	!
4251	!-- No vegetation on non-green walls:
4252	lai = 0.0_wp
4253	sai = 0.0_wp
4254
4255	slinnfac = 1.0_wp
4256	!
4257	!-- Get vd
4258	DO lsp = 1, nvar
4259	!
4260	!-- Initialize
4261	vs = 0.0_wp
4262	vd_lu = 0.0_wp
4263	rs = 0.0_wp
4264	rb = 0.0_wp
4265	rc_tot = 0.0_wp
4266	IF (spc_names(lsp) == 'PM10' ) THEN
4267	part_type = 1
4268	!
4269	!-- Sedimentation velocity
4270	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4271	particle_pars(ind_p_size, part_type), &
4272	particle_pars(ind_p_slip, part_type), &
4273	visc)
4274
4275	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4276	vs, &
4277	particle_pars(ind_p_size, part_type), &
4278	particle_pars(ind_p_slip, part_type), &
4279	nwet, temp_tmp, dens, visc, &
4280	luu_dep, &
4281	r_aero_surf, ustar_surf )
4282
4283	bud_luu(lsp) = - conc_ijk(lsp) * &
4284	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4285
4286	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4287	part_type = 2
4288	!
4289	!-- Sedimentation velocity
4290	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4291	particle_pars(ind_p_size, part_type), &
4292	particle_pars(ind_p_slip, part_type), &
4293	visc)
4294
4295	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4296	vs, &
4297	particle_pars(ind_p_size, part_type), &
4298	particle_pars(ind_p_slip, part_type), &
4299	nwet, temp_tmp, dens, visc, &
4300	luu_dep , &
4301	r_aero_surf, ustar_surf )
4302
4303	bud_luu(lsp) = - conc_ijk(lsp) * &
4304	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4305
4306	ELSE !< GASES
4307	!
4308	!-- Read spc_name of current species for gas parameter
4309
4310	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4311	i_pspec = 0
4312	DO pspec = 1, nposp
4313	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4314	i_pspec = pspec
4315	END IF
4316	ENDDO
4317	ELSE
4318	!
4319	!-- For now species not deposited
4320	CYCLE
4321	ENDIF
4322	!
4323	!-- Factor used for conversion from ppb to ug/m3 :
4324	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4325	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4326	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4327	!-- thus:
4328	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4329	!-- Use density at k:
4330
4331	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4332
4333	!
4334	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4335	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4336	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4337	!
4338	!-- Diffusivity for DEPAC relevant gases
4339	!-- Use default value
4340	diffusivity = 0.11e-4
4341	!
4342	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4343	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4344	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4345	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4346	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4347	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4348	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4349	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4350	!
4351	!-- Get quasi-laminar boundary layer resistance rb:
4352	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
4353	z0h_surf, ustar_surf, diffusivity, &
4354	rb )
4355	!
4356	!-- Get rc_tot
4357	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4358	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luu_dep, 2, &
4359	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4360	r_aero_surf, rb )
4361	!
4362	!-- Calculate budget
4363	IF ( rc_tot <= 0.0 ) THEN
4364
4365	bud_luu(lsp) = 0.0_wp
4366
4367	ELSE
4368
4369	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4370
4371	bud_luu(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4372	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4373	ENDIF
4374
4375	ENDIF
4376	ENDDO
4377	ENDIF
4378	!
4379	!-- Green usm surfaces
4380	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4381
4382	!
4383	!-- No vegetation on bare soil, desert or ice:
4384	IF ( ( lug_palm == ind_luv_b_soil ) .OR. &
4385	( lug_palm == ind_luv_desert ) .OR. &
4386	( lug_palm == ind_luv_ice ) ) THEN
4387
4388	lai = 0.0_wp
4389	sai = 0.0_wp
4390
4391	ENDIF
4392
4393
4394	slinnfac = 1.0_wp
4395	!
4396	!-- Get vd
4397	DO lsp = 1, nvar
4398	!
4399	!-- Initialize
4400	vs = 0.0_wp
4401	vd_lu = 0.0_wp
4402	rs = 0.0_wp
4403	rb = 0.0_wp
4404	rc_tot = 0.0_wp
4405	IF ( spc_names(lsp) == 'PM10' ) THEN
4406	part_type = 1
4407	!
4408	!-- Sedimentation velocity
4409	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4410	particle_pars(ind_p_size, part_type), &
4411	particle_pars(ind_p_slip, part_type), &
4412	visc)
4413
4414	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4415	vs, &
4416	particle_pars(ind_p_size, part_type), &
4417	particle_pars(ind_p_slip, part_type), &
4418	nwet, temp_tmp, dens, visc, &
4419	lug_dep, &
4420	r_aero_surf, ustar_surf )
4421
4422	bud_lug(lsp) = - conc_ijk(lsp) * &
4423	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4424
4425	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4426	part_type = 2
4427	!
4428	!-- Sedimentation velocity
4429	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4430	particle_pars(ind_p_size, part_type), &
4431	particle_pars(ind_p_slip, part_type), &
4432	visc)
4433
4434	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4435	vs, &
4436	particle_pars(ind_p_size, part_type), &
4437	particle_pars(ind_p_slip, part_type), &
4438	nwet, temp_tmp, dens, visc, &
4439	lug_dep, &
4440	r_aero_surf, ustar_surf )
4441
4442	bud_lug(lsp) = - conc_ijk(lsp) * &
4443	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4444
4445	ELSE !< GASES
4446	!
4447	!-- Read spc_name of current species for gas parameter
4448
4449	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4450	i_pspec = 0
4451	DO pspec = 1, nposp
4452	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4453	i_pspec = pspec
4454	END IF
4455	ENDDO
4456	ELSE
4457	!
4458	!-- For now species not deposited
4459	CYCLE
4460	ENDIF
4461	!
4462	!-- Factor used for conversion from ppb to ug/m3 :
4463	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4464	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4465	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4466	!-- thus:
4467	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4468	!-- Use density at k:
4469
4470	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4471	!
4472	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4473	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4474	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4475	!
4476	!-- Diffusivity for DEPAC relevant gases
4477	!-- Use default value
4478	diffusivity = 0.11e-4
4479	!
4480	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4481	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4482	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4483	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4484	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4485	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4486	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4487	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4488	!
4489	!-- Get quasi-laminar boundary layer resistance rb:
4490	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4491	z0h_surf, ustar_surf, diffusivity, &
4492	rb )
4493	!
4494	!-- Get rc_tot
4495	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4496	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lug_dep, 2, &
4497	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4498	r_aero_surf , rb )
4499	!
4500	!-- Calculate budget
4501	IF ( rc_tot <= 0.0 ) THEN
4502
4503	bud_lug(lsp) = 0.0_wp
4504
4505	ELSE
4506
4507	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4508
4509	bud_lug(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4510	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4511	ENDIF
4512
4513	ENDIF
4514	ENDDO
4515	ENDIF
4516	!
4517	!-- Windows
4518	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4519	!
4520	!-- No vegetation on windows:
4521	lai = 0.0_wp
4522	sai = 0.0_wp
4523
4524	slinnfac = 1.0_wp
4525	!
4526	!-- Get vd
4527	DO lsp = 1, nvar
4528	!
4529	!-- Initialize
4530	vs = 0.0_wp
4531	vd_lu = 0.0_wp
4532	rs = 0.0_wp
4533	rb = 0.0_wp
4534	rc_tot = 0.0_wp
4535	IF ( spc_names(lsp) == 'PM10' ) THEN
4536	part_type = 1
4537	!
4538	!-- Sedimentation velocity
4539	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4540	particle_pars(ind_p_size, part_type), &
4541	particle_pars(ind_p_slip, part_type), &
4542	visc)
4543
4544	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4545	particle_pars(ind_p_size, part_type), &
4546	particle_pars(ind_p_slip, part_type), &
4547	nwet, temp_tmp, dens, visc, &
4548	lud_dep, r_aero_surf, ustar_surf )
4549
4550	bud_lud(lsp) = - conc_ijk(lsp) * &
4551	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4552
4553	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4554	part_type = 2
4555	!
4556	!-- Sedimentation velocity
4557	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4558	particle_pars(ind_p_size, part_type), &
4559	particle_pars(ind_p_slip, part_type), &
4560	visc)
4561
4562	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4563	particle_pars(ind_p_size, part_type), &
4564	particle_pars(ind_p_slip, part_type), &
4565	nwet, temp_tmp, dens, visc, &
4566	lud_dep, &
4567	r_aero_surf, ustar_surf )
4568
4569	bud_lud(lsp) = - conc_ijk(lsp) * &
4570	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4571
4572	ELSE !< GASES
4573	!
4574	!-- Read spc_name of current species for gas PARAMETER
4575
4576	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4577	i_pspec = 0
4578	DO pspec = 1, nposp
4579	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4580	i_pspec = pspec
4581	END IF
4582	ENDDO
4583	ELSE
4584	!
4585	!-- For now species not deposited
4586	CYCLE
4587	ENDIF
4588	!
4589	!-- Factor used for conversion from ppb to ug/m3 :
4590	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4591	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4592	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4593	!-- thus:
4594	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4595	!-- Use density at k:
4596
4597	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4598	!
4599	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4600	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4601	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4602	!
4603	!-- Diffusivity for DEPAC relevant gases
4604	!-- Use default value
4605	diffusivity = 0.11e-4
4606	!
4607	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4608	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4609	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4610	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4611	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4612	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4613	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4614	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4615	!
4616	!-- Get quasi-laminar boundary layer resistance rb:
4617	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4618	z0h_surf, ustar_surf, diffusivity, rb )
4619	!
4620	!-- Get rc_tot
4621	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4622	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lud_dep, 2, &
4623	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4624	r_aero_surf , rb )
4625	!
4626	!-- Calculate budget
4627	IF ( rc_tot <= 0.0 ) THEN
4628
4629	bud_lud(lsp) = 0.0_wp
4630
4631	ELSE
4632
4633	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4634
4635	bud_lud(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4636	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4637	ENDIF
4638
4639	ENDIF
4640	ENDDO
4641	ENDIF
4642
4643
4644	bud = 0.0_wp
4645	!
4646	!-- Calculate overall budget for surface m and adapt concentration
4647	DO lsp = 1, nspec
4648
4649
4650	bud(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_luu(lsp) + &
4651	surf_usm_h%frac(ind_pav_green,m) * bud_lug(lsp) + &
4652	surf_usm_h%frac(ind_wat_win,m) * bud_lud(lsp)
4653	!
4654	!-- Compute new concentration
4655	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4656
4657	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4658
4659	ENDDO
4660
4661	ENDIF
4662
4663
4664	END SUBROUTINE chem_depo
4665
4666
4667	!------------------------------------------------------------------------------!
4668	! Description:
4669	! ------------
4670	!> Subroutine to compute total canopy (or surface) resistance Rc for gases
4671	!>
4672	!> DEPAC:
4673	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4674	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4675	!>
4676	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4677	!> van Zanten et al., 2010.
4678	!------------------------------------------------------------------------------!
4679	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, solar_rad, sinphi, &
4680	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, conc_ijk_ugm3, diffusivity, &
4681	ra, rb )
4682	!
4683	!-- Some of depac arguments are OPTIONAL:
4684	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4685	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4686	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4687	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4688	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4689	!--
4690	!-- C. compute effective Rc based on compensation points (used for OPS):
4691	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4692	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4693	!-- ra, rb, rc_eff)
4694	!-- X1. Extra (OPTIONAL) output variables:
4695	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4696	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4697	!-- ra, rb, rc_eff, &
4698	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4699	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4700	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4701	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4702	!-- ra, rb, rc_eff, &
4703	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4704	!-- calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4705
4706
4707	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4708	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4709	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4710	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4711	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4712	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4713	!< iratns = 1: low NH3/SO2
4714	!< iratns = 2: high NH3/SO2
4715	!< iratns = 3: very low NH3/SO2
4716	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S. hemisphere not possible)
4717	REAL(wp), INTENT(IN) :: t !< temperature (C)
4718	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
4719	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
4720	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4721	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4722	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
4723	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and stems)
4724	REAL(wp), INTENT(IN) :: diffusivity !< diffusivity
4725	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
4726	REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< actual atmospheric concentration (ug/m3), in DEPAC=Catm
4727	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
4728	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
4729
4730	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4731	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4732	! !< [= 0 for species that don't have a compensation
4733	!-- Local variables:
4734	!
4735	!-- Component number taken from component name, paramteres matched with include files
4736	INTEGER(iwp) :: icmp
4737	!
4738	!-- Component numbers:
4739	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
4740	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
4741	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
4742	INTEGER(iwp), PARAMETER :: icmp_no = 4
4743	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
4744	INTEGER(iwp), PARAMETER :: icmp_co = 6
4745	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
4746	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
4747	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
4748	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
4749
4750	LOGICAL :: ready !< Rc has been set:
4751	!< = 1 -> constant Rc
4752	!< = 2 -> temperature dependent Rc
4753	!
4754	!-- Vegetation indicators:
4755	LOGICAL :: lai_present !< leaves are present for current land use type
4756	LOGICAL :: sai_present !< vegetation is present for current land use type
4757
4758	! REAL(wp) :: laimax !< maximum leaf area index (-)
4759	REAL(wp) :: gw !< external leaf conductance (m/s)
4760	REAL(wp) :: gstom !< stomatal conductance (m/s)
4761	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
4762	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
4763	REAL(wp) :: cw !< external leaf surface compensation point (ug/m3)
4764	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
4765	REAL(wp) :: csoil !< soil compensation point (ug/m3)
4766	!
4767	!-- Next statement is just to avoid compiler warning about unused variable
4768	IF ( day_of_year == 0 .OR. ( conc_ijk_ugm3 + lat + ra + rb ) > 0.0_wp ) CONTINUE
4769	!
4770	!-- Define component number
4771	SELECT CASE ( TRIM( compnam ) )
4772
4773	CASE ( 'O3', 'o3' )
4774	icmp = icmp_o3
4775
4776	CASE ( 'SO2', 'so2' )
4777	icmp = icmp_so2
4778
4779	CASE ( 'NO2', 'no2' )
4780	icmp = icmp_no2
4781
4782	CASE ( 'NO', 'no' )
4783	icmp = icmp_no
4784
4785	CASE ( 'NH3', 'nh3' )
4786	icmp = icmp_nh3
4787
4788	CASE ( 'CO', 'co' )
4789	icmp = icmp_co
4790
4791	CASE ( 'NO3', 'no3' )
4792	icmp = icmp_no3
4793
4794	CASE ( 'HNO3', 'hno3' )
4795	icmp = icmp_hno3
4796
4797	CASE ( 'N2O5', 'n2o5' )
4798	icmp = icmp_n2o5
4799
4800	CASE ( 'H2O2', 'h2o2' )
4801	icmp = icmp_h2o2
4802
4803	CASE default
4804	!
4805	!-- Component not part of DEPAC --> not deposited
4806	RETURN
4807
4808	END SELECT
4809
4810	!
4811	!-- Inititalize
4812	gw = 0.0_wp
4813	gstom = 0.0_wp
4814	gsoil_eff = 0.0_wp
4815	gc_tot = 0.0_wp
4816	cw = 0.0_wp
4817	cstom = 0.0_wp
4818	csoil = 0.0_wp
4819	!
4820	!-- Check whether vegetation is present:
4821	lai_present = ( lai > 0.0 )
4822	sai_present = ( sai > 0.0 )
4823	!
4824	!-- Set Rc (i.e. rc_tot) in special cases:
4825	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4826	!
4827	!-- If Rc is not set:
4828	IF ( .NOT. ready ) then
4829	!
4830	!-- External conductance:
4831	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
4832	!
4833	!-- Stomatal conductance:
4834	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, gstom, p )
4835	!
4836	!-- Effective soil conductance:
4837	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
4838	!
4839	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
4840	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
4841	!
4842	!-- Needed to include compensation point for NH3
4843	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
4844	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
4845	!-- lai_present, sai_present, &
4846	!-- ccomp_tot, &
4847	!-- conc_ijk_ugm3=conc_ijk_ugm3,c_ave_prev_nh3=c_ave_prev_nh3, &
4848	!-- c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
4849	!-- tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
4850	!
4851	!-- Effective Rc based on compensation points:
4852	!-- IF ( present(rc_eff) ) then
4853	!-- check on required arguments:
4854	!-- IF ( (.not. present(conc_ijk_ugm3)) .OR. (.not. present(ra)) .OR. (.not. present(rb)) ) then
4855	!-- stop 'output argument rc_eff requires input arguments conc_ijk_ugm3, ra and rb'
4856	!-- END IF
4857	!
4858	!-- Compute rc_eff :
4859	! CALL rc_comp_point_rc_eff(ccomp_tot,conc_ijk_ugm3,ra,rb,rc_tot,rc_eff)
4860	! ENDIF
4861	ENDIF
4862
4863	END SUBROUTINE drydepos_gas_depac
4864
4865
4866	!------------------------------------------------------------------------------!
4867	! Description:
4868	! ------------
4869	!> Subroutine to compute total canopy resistance in special cases
4870	!------------------------------------------------------------------------------!
4871	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4872
4873
4874	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4875
4876	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4877	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4878	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4879
4880	REAL(wp), INTENT(IN) :: t !< temperature (C)
4881
4882	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4883	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4884
4885	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
4886	!< = 1 -> constant Rc
4887	!
4888	!-- Next line is to avoid compiler warning about unused variable
4889	IF ( icmp == 0 ) CONTINUE
4890	!
4891	!-- rc_tot is not yet set:
4892	ready = .FALSE.
4893	!
4894	!-- Default compensation point in special CASEs = 0:
4895	ccomp_tot = 0.0_wp
4896
4897	SELECT CASE( TRIM( compnam ) )
4898	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
4899	!
4900	!-- No separate resistances for HNO3; just one total canopy resistance:
4901	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
4902	!
4903	!-- T < 5 C and snow:
4904	rc_tot = 50.0_wp
4905	ELSE
4906	!
4907	!-- all other circumstances:
4908	rc_tot = 10.0_wp
4909	ENDIF
4910	ready = .TRUE.
4911
4912	CASE( 'NO', 'CO' )
4913	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
4914	rc_tot = 2000.0_wp
4915	ready = .TRUE.
4916	ELSEIF ( nwet == 1 ) THEN !< wet
4917	rc_tot = 2000.0_wp
4918	ready = .TRUE.
4919	ENDIF
4920	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4921	!
4922	!-- snow surface:
4923	IF ( nwet == 9 ) THEN
4924	!
4925	!-- To be activated when snow is implemented
4926	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
4927	ready = .TRUE.
4928	ENDIF
4929	CASE default
4930	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4931	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
4932	END SELECT
4933
4934	END SUBROUTINE rc_special
4935
4936
4937	!------------------------------------------------------------------------------!
4938	! Description:
4939	! ------------
4940	!> Subroutine to compute external conductance
4941	!------------------------------------------------------------------------------!
4942	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
4943
4944	!
4945	!-- Input/output variables:
4946	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4947
4948	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4949	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
4950	!< iratns = 1: low NH3/SO2
4951	!< iratns = 2: high NH3/SO2
4952	!< iratns = 3: very low NH3/SO2
4953	LOGICAL, INTENT(IN) :: sai_present
4954
4955	REAL(wp), INTENT(IN) :: t !< temperature (C)
4956	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4957	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
4958
4959	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4960
4961	SELECT CASE( TRIM( compnam ) )
4962
4963	CASE( 'NO2' )
4964	CALL rw_constant( 2000.0_wp, sai_present, gw )
4965
4966	CASE( 'NO', 'CO' )
4967	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
4968
4969	CASE( 'O3' )
4970	CALL rw_constant( 2500.0_wp, sai_present, gw )
4971
4972	CASE( 'SO2' )
4973	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
4974
4975	CASE( 'NH3' )
4976	CALL rw_nh3_sutton( t, rh, sai_present, gw )
4977	!
4978	!-- conversion from leaf resistance to canopy resistance by multiplying with sai:
4979	gw = sai * gw
4980
4981	CASE default
4982	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4983	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
4984	END SELECT
4985
4986	END SUBROUTINE rc_gw
4987
4988
4989	!------------------------------------------------------------------------------!
4990	! Description:
4991	! ------------
4992	!> Subroutine to compute external leaf conductance for SO2
4993	!------------------------------------------------------------------------------!
4994	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
4995
4996	!
4997	!-- Input/output variables:
4998	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4999	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
5000	!< iratns = 1: low NH3/SO2
5001	!< iratns = 2: high NH3/SO2
5002	!< iratns = 3: very low NH3/SO2
5003	LOGICAL, INTENT(IN) :: sai_present
5004
5005	REAL(wp), INTENT(IN) :: t !< temperature (C)
5006	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5007
5008	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5009	!
5010	!-- Local variables:
5011	REAL(wp) :: rw !< external leaf resistance (s/m)
5012	!
5013	!-- Check if vegetation present:
5014	IF ( sai_present ) THEN
5015
5016	IF ( nwet == 0 ) THEN
5017	!
5018	!-- ------------------------
5019	!-- dry surface
5020	!-- ------------------------
5021	!-- T > -1 C
5022	IF ( t > -1.0_wp ) THEN
5023	IF ( rh < 81.3_wp ) THEN
5024	rw = 25000.0_wp * exp( -0.0693_wp * rh )
5025	ELSE
5026	rw = 0.58e12 * exp( -0.278_wp * rh ) + 10.0_wp
5027	ENDIF
5028	ELSE
5029	! -5 C < T <= -1 C
5030	IF ( t > -5.0_wp ) THEN
5031	rw = 200.0_wp
5032	ELSE
5033	! T <= -5 C
5034	rw = 500.0_wp
5035	ENDIF
5036	ENDIF
5037	ELSE
5038	!
5039	!-- ------------------------
5040	!-- wet surface
5041	!-- ------------------------
5042	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
5043	ENDIF
5044	!
5045	!-- very low NH3/SO2 ratio:
5046	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
5047	!
5048	!-- Conductance:
5049	gw = 1.0_wp / rw
5050	ELSE
5051	!
5052	!-- no vegetation:
5053	gw = 0.0_wp
5054	ENDIF
5055
5056	END SUBROUTINE rw_so2
5057
5058
5059	!------------------------------------------------------------------------------!
5060	! Description:
5061	! ------------
5062	!> Subroutine to compute external leaf conductance for NH3,
5063	!> following Sutton & Fowler, 1993
5064	!------------------------------------------------------------------------------!
5065	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
5066
5067	!
5068	!-- Input/output variables:
5069	LOGICAL, INTENT(IN) :: sai_present
5070
5071	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
5072	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5073
5074	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5075	!
5076	!-- Local variables:
5077	REAL(wp) :: rw !< external leaf resistance (s/m)
5078	REAL(wp) :: sai_grass_haarweg !< surface area index at experimental site Haarweg
5079	!
5080	!-- Fix sai_grass at value valid for Haarweg data for which gamma_w parametrization is derived
5081	sai_grass_haarweg = 3.5_wp
5082	!
5083	!-- Calculation rw:
5084	!-- 100 - rh
5085	!-- rw = 2.0 * exp(----------)
5086	!-- 12
5087
5088	IF ( sai_present ) THEN
5089	!
5090	!-- External resistance according to Sutton & Fowler, 1993
5091	rw = 2.0_wp * exp( ( 100.0_wp - rh ) / 12.0_wp )
5092	rw = sai_grass_haarweg * rw
5093	!
5094	!-- Frozen soil (from Depac v1):
5095	IF ( tsurf < 0.0_wp ) rw = 200.0_wp
5096	!
5097	!-- Conductance:
5098	gw = 1.0_wp / rw
5099	ELSE
5100	! no vegetation:
5101	gw = 0.0_wp
5102	ENDIF
5103
5104	END SUBROUTINE rw_nh3_sutton
5105
5106
5107	!------------------------------------------------------------------------------!
5108	! Description:
5109	! ------------
5110	!> Subroutine to compute external leaf conductance
5111	!------------------------------------------------------------------------------!
5112	SUBROUTINE rw_constant( rw_val, sai_present, gw )
5113
5114	!
5115	!-- Input/output variables:
5116	LOGICAL, INTENT(IN) :: sai_present
5117
5118	REAL(wp), INTENT(IN) :: rw_val !< constant value of Rw
5119
5120	REAL(wp), INTENT(OUT) :: gw !< wernal leaf conductance (m/s)
5121	!
5122	!-- Compute conductance:
5123	IF ( sai_present .AND. .NOT.missing(rw_val) ) THEN
5124	gw = 1.0_wp / rw_val
5125	ELSE
5126	gw = 0.0_wp
5127	ENDIF
5128
5129	END SUBROUTINE rw_constant
5130
5131
5132	!------------------------------------------------------------------------------!
5133	! Description:
5134	! ------------
5135	!> Subroutine to compute stomatal conductance
5136	!------------------------------------------------------------------------------!
5137	SUBROUTINE rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, gstom, p )
5138
5139	!
5140	!-- input/output variables:
5141	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
5142
5143	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5144	INTEGER(iwp), INTENT(IN) :: lu !< land use type , lu = 1,...,nlu
5145
5146	LOGICAL, INTENT(IN) :: lai_present
5147
5148	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5149	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5150	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
5151	REAL(wp), INTENT(IN) :: t !< temperature (C)
5152	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5153	REAL(wp), INTENT(IN) :: diffusivity !< diffusion coefficient of the gas involved
5154
5155	REAL(wp), OPTIONAL,INTENT(IN) :: p !< pressure (Pa)
5156
5157	REAL(wp), INTENT(OUT) :: gstom !< stomatal conductance (m/s)
5158	!
5159	!-- Local variables
5160	REAL(wp) :: vpd !< vapour pressure deficit (kPa)
5161
5162	REAL(wp), PARAMETER :: dO3 = 0.13e-4 !< diffusion coefficient of ozon (m2/s)
5163	!
5164	!-- Next line is to avoid compiler warning about unused variables
5165	IF ( icmp == 0 ) CONTINUE
5166
5167	SELECT CASE( TRIM( compnam ) )
5168
5169	CASE( 'NO', 'CO' )
5170	!
5171	!-- For no stomatal uptake is neglected:
5172	gstom = 0.0_wp
5173
5174	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
5175	!
5176	!-- if vegetation present:
5177	IF ( lai_present ) THEN
5178
5179	IF ( solar_rad > 0.0_wp ) THEN
5180	CALL rc_get_vpd( t, rh, vpd )
5181	CALL rc_gstom_emb( lu, solar_rad, t, vpd, lai_present, lai, sinphi, gstom, p )
5182	gstom = gstom * diffusivity / dO3 !< Gstom of Emberson is derived for ozone
5183	ELSE
5184	gstom = 0.0_wp
5185	ENDIF
5186	ELSE
5187	!
5188	!-- no vegetation; zero conductance (infinite resistance):
5189	gstom = 0.0_wp
5190	ENDIF
5191
5192	CASE default
5193	message_string = 'Component '// TRIM( compnam ) // ' not supported'
5194	CALL message( 'rc_gstom', 'CM0459', 1, 2, 0, 6, 0 )
5195	END SELECT
5196
5197	END SUBROUTINE rc_gstom
5198
5199
5200	!------------------------------------------------------------------------------!
5201	! Description:
5202	! ------------
5203	!> Subroutine to compute stomatal conductance according to Emberson
5204	!------------------------------------------------------------------------------!
5205	SUBROUTINE rc_gstom_emb( lu, solar_rad, T, vpd, lai_present, lai, sinp, Gsto, p )
5206	!
5207	!> History
5208	!> Original code from Lotos-Euros, TNO, M. Schaap
5209	!> 2009-08, M.C. van Zanten, Rivm
5210	!> Updated and extended.
5211	!> 2009-09, Arjo Segers, TNO
5212	!> Limitted temperature influence to range to avoid
5213	!> floating point exceptions.
5214
5215	!> Method
5216
5217	!> Code based on Emberson et al, 2000, Env. Poll., 403-413
5218	!> Notation conform Unified EMEP Model Description Part 1, ch 8
5219	!
5220	!> In the calculation of f_light the modification of L. Zhang 2001, AE to the PARshade and PARsun
5221	!> parametrizations of Norman 1982 are applied
5222	!> f_phen and f_SWP are set to 1
5223	!
5224	!> Land use types DEPAC versus Emberson (Table 5.1, EMEP model description)
5225	!> DEPAC Emberson
5226	!> 1 = grass GR = grassland
5227	!> 2 = arable land TC = temperate crops ( lai according to RC = rootcrops)
5228	!> 3 = permanent crops TC = temperate crops ( lai according to RC = rootcrops)
5229	!> 4 = coniferous forest CF = tempareate/boREAL(wp) coniferous forest
5230	!> 5 = deciduous forest DF = temperate/boREAL(wp) deciduous forest
5231	!> 6 = water W = water
5232	!> 7 = urban U = urban
5233	!> 8 = other GR = grassland
5234	!> 9 = desert DE = desert
5235	!
5236	!-- Emberson specific declarations
5237	!
5238	!-- Input/output variables:
5239	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5240
5241	LOGICAL, INTENT(IN) :: lai_present
5242
5243	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5244	REAL(wp), INTENT(IN) :: t !< temperature (C)
5245	REAL(wp), INTENT(IN) :: vpd !< vapour pressure deficit (kPa)
5246
5247	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5248	REAL(wp), INTENT(IN) :: sinp !< sin of solar elevation angle
5249
5250	REAL(wp), OPTIONAL, INTENT(IN) :: p !< pressure (Pa)
5251
5252	REAL(wp), INTENT(OUT) :: gsto !< stomatal conductance (m/s)
5253	!
5254	!-- Local variables:
5255	REAL(wp) :: f_light
5256	REAL(wp) :: f_phen
5257	REAL(wp) :: f_temp
5258	REAL(wp) :: f_vpd
5259	REAL(wp) :: f_swp
5260	REAL(wp) :: bt
5261	REAL(wp) :: f_env
5262	REAL(wp) :: pardir
5263	REAL(wp) :: pardiff
5264	REAL(wp) :: parshade
5265	REAL(wp) :: parsun
5266	REAL(wp) :: laisun
5267	REAL(wp) :: laishade
5268	REAL(wp) :: sinphi
5269	REAL(wp) :: pres
5270	REAL(wp), PARAMETER :: p_sealevel = 1.01325e05 !< Pa
5271	!
5272	!-- Check whether vegetation is present:
5273	IF ( lai_present ) THEN
5274
5275	! calculation of correction factors for stomatal conductance
5276	IF ( sinp <= 0.0_wp ) THEN
5277	sinphi = 0.0001_wp
5278	ELSE
5279	sinphi = sinp
5280	END IF
5281	!
5282	!-- ratio between actual and sea-level pressure is used
5283	!-- to correct for height in the computation of par;
5284	!-- should not exceed sea-level pressure therefore ...
5285	IF ( present(p) ) THEN
5286	pres = min( p, p_sealevel )
5287	ELSE
5288	pres = p_sealevel
5289	ENDIF
5290	!
5291	!-- direct and diffuse par, Photoactive (=visible) radiation:
5292	CALL par_dir_diff( solar_rad, sinphi, pres, p_sealevel, pardir, pardiff )
5293	!
5294	!-- par for shaded leaves (canopy averaged):
5295	parshade = pardiff * exp( -0.5 * lai*0.7 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Norman,1982
5296	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5297	parshade = pardiff * exp( -0.5 * lai*0.8 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Zhang et al., 2001
5298	END IF
5299	!
5300	!-- par for sunlit leaves (canopy averaged):
5301	!-- alpha -> mean angle between leaves and the sun is fixed at 60 deg -> i.e. cos alpha = 0.5
5302	parsun = pardir * 0.5/sinphi + parshade !< Norman, 1982
5303	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5304	parsun = pardir*0.8 0.5 / sinphi + parshade !< Zhang et al., 2001
5305	END IF
5306	!
5307	!-- leaf area index for sunlit and shaded leaves:
5308	IF ( sinphi > 0 ) THEN
5309	laisun = 2 * sinphi * ( 1 - exp( -0.5 * lai / sinphi ) )
5310	laishade = lai - laisun
5311	ELSE
5312	laisun = 0
5313	laishade = lai
5314	END IF
5315
5316	f_light = ( laisun * ( 1 - exp( -1.0_wp * alpha(lu) * parsun ) ) + &
5317	laishade * ( 1 - exp( -1.0_wp * alpha(lu) * parshade ) ) ) / lai
5318
5319	f_light = MAX(f_light,f_min(lu))
5320	!
5321	!-- temperature influence; only non-zero within range [tmin,tmax]:
5322	IF ( ( tmin(lu) < t ) .AND. ( t < tmax(lu) ) ) THEN
5323	bt = ( tmax(lu) - topt(lu) ) / ( topt(lu) - tmin(lu) )
5324	f_temp = ( ( t - tmin(lu) ) / ( topt(lu) - tmin(lu) ) ) * ( ( tmax(lu) - t ) / ( tmax(lu) - topt(lu) ) )**bt
5325	ELSE
5326	f_temp = 0.0_wp
5327	END IF
5328	f_temp = MAX( f_temp, f_min(lu) )
5329	!
5330	!-- vapour pressure deficit influence
5331	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) ) )
5332	f_vpd = MAX( f_vpd, f_min(lu) )
5333
5334	f_swp = 1.0_wp
5335	!
5336	!-- influence of phenology on stom. conductance
5337	!-- ignored for now in DEPAC since influence of f_phen on lu classes in use is negligible.
5338	!-- When other EMEP classes (e.g. med. broadleaf) are used f_phen might be too important to ignore
5339	f_phen = 1.0_wp
5340	!
5341	!-- evaluate total stomatal conductance
5342	f_env = f_temp * f_vpd * f_swp
5343	f_env = MAX( f_env,f_min(lu) )
5344	gsto = g_max(lu) * f_light * f_phen * f_env
5345	!
5346	!-- gstom expressed per m2 leafarea;
5347	!-- this is converted with lai to m2 surface.
5348	gsto = lai * gsto ! in m/s
5349
5350	ELSE
5351	gsto = 0.0_wp
5352	ENDIF
5353
5354	END SUBROUTINE rc_gstom_emb
5355
5356
5357	!-------------------------------------------------------------------
5358	!> par_dir_diff
5359	!> Weiss, A., Norman, J.M. (1985) Partitioning solar radiation into direct and
5360	!> diffuse, visible and near-infrared components. Agric. Forest Meteorol.
5361	!> 34, 205-213.
5362	!> From a SUBROUTINE obtained from Leiming Zhang,
5363	!> Meteorological Service of Canada
5364	!> Leiming uses solar irradiance. This should be equal to global radiation and
5365	!> Willem Asman set it to global radiation (here defined as solar radiation, dirict+diffuse)
5366	!>
5367	!> @todo Check/connect/replace with radiation_model_mod variables
5368	!-------------------------------------------------------------------
5369	SUBROUTINE par_dir_diff( solar_rad, sinphi, pres, pres_0, par_dir, par_diff )
5370
5371
5372	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W m-2)
5373	REAL(wp), INTENT(IN) :: sinphi !< sine of the solar elevation
5374	REAL(wp), INTENT(IN) :: pres !< actual pressure (to correct for height) (Pa)
5375	REAL(wp), INTENT(IN) :: pres_0 !< pressure at sea level (Pa)
5376
5377	REAL(wp), INTENT(OUT) :: par_dir !< par direct : visible (photoactive) direct beam radiation (W m-2)
5378	REAL(wp), INTENT(OUT) :: par_diff !< par diffuse: visible (photoactive) diffuse radiation (W m-2)
5379
5380
5381	REAL(wp) :: sv !< total visible radiation
5382	REAL(wp) :: fv !< par direct beam fraction (dimensionless)
5383	REAL(wp) :: ratio !< ratio measured to potential solar radiation (dimensionless)
5384	REAL(wp) :: rdm !< potential direct beam near-infrared radiation (W m-2); "potential" means clear-sky
5385	REAL(wp) :: rdn !< potential diffuse near-infrared radiation (W m-2)
5386	REAL(wp) :: rdu !< visible (par) direct beam radiation (W m-2)
5387	REAL(wp) :: rdv !< potential visible (par) diffuse radiation (W m-2)
5388	REAL(wp) :: rn !< near-infrared radiation (W m-2)
5389	REAL(wp) :: rv !< visible radiation (W m-2)
5390	REAL(wp) :: ww !< water absorption in the near infrared for 10 mm of precipitable water
5391
5392	!
5393	!-- Calculate visible (PAR) direct beam radiation
5394	!-- 600 W m-2 represents average amount of par (400-700 nm wavelength)
5395	!-- at the top of the atmosphere; this is roughly 0.45*solar constant (solar constant=1320 Wm-2)
5396	rdu = 600.0_wp* exp( -0.185_wp * ( pres / pres_0 ) / sinphi ) * sinphi
5397	!
5398	!-- Calculate potential visible diffuse radiation
5399	rdv = 0.4_wp * ( 600.0_wp - rdu ) * sinphi
5400	!
5401	!-- Calculate the water absorption in the-near infrared
5402	ww = 1320 * 10*( -1.195_wp + 0.4459_wp log10( 1.0_wp / sinphi ) - 0.0345_wp * ( log10( 1.0_wp / sinphi ) )**2 )
5403	!
5404	!-- Calculate potential direct beam near-infrared radiation
5405	rdm = (720.0_wp * exp(-0.06_wp * (pres / pres_0) / sinphi ) - ww ) * sinphi !< 720 = solar constant - 600
5406	!
5407	!-- Calculate potential diffuse near-infrared radiation
5408	rdn = 0.6_wp * ( 720 - rdm - ww ) * sinphi
5409	!
5410	!-- Compute visible and near-infrared radiation
5411	rv = MAX( 0.1_wp, rdu + rdv )
5412	rn = MAX( 0.01_wp, rdm + rdn )
5413	!
5414	!-- Compute ratio between input global radiation (here defined as solar radiation, dirict+diffuse)
5415	!-- and total radiation computed here
5416	ratio = MIN( 0.89_wp, solar_rad / ( rv + rn ) )
5417	!
5418	!-- Calculate total visible radiation
5419	sv = ratio * rv
5420	!
5421	!-- Calculate fraction of par in the direct beam
5422	fv = MIN( 0.99_wp, ( 0.9_wp - ratio ) / 0.7_wp ) !< help variable
5423	fv = MAX( 0.01_wp, rdu / rv * ( 1.0_wp - fv**0.6667_wp ) ) !< fraction of par in the direct beam
5424	!
5425	!-- Compute direct and diffuse parts of par
5426	par_dir = fv * sv
5427	par_diff = sv - par_dir
5428
5429	END SUBROUTINE par_dir_diff
5430
5431
5432	!-------------------------------------------------------------------
5433	!> rc_get_vpd: get vapour pressure deficit (kPa)
5434	!-------------------------------------------------------------------
5435	SUBROUTINE rc_get_vpd( temp, rh, vpd )
5436
5437	!
5438	!-- Input/output variables:
5439	REAL(wp), INTENT(IN) :: temp !< temperature (C)
5440	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5441
5442	REAL(wp), INTENT(OUT) :: vpd !< vapour pressure deficit (kPa)
5443	!
5444	!-- Local variables:
5445	REAL(wp) :: esat
5446	!
5447	!-- fit parameters:
5448	REAL(wp), PARAMETER :: a1 = 6.113718e-01
5449	REAL(wp), PARAMETER :: a2 = 4.43839e-02
5450	REAL(wp), PARAMETER :: a3 = 1.39817e-03
5451	REAL(wp), PARAMETER :: a4 = 2.9295e-05
5452	REAL(wp), PARAMETER :: a5 = 2.16e-07
5453	REAL(wp), PARAMETER :: a6 = 3.0e-09
5454	!
5455	!-- esat is saturation vapour pressure (kPa) at temp(C) following Monteith(1973)
5456	esat = a1 + a2 * temp + a3 * temp*2 + a4 temp*3 + a5 temp*4 + a6 temp**5
5457	vpd = esat * ( 1 - rh / 100 )
5458
5459	END SUBROUTINE rc_get_vpd
5460
5461
5462	!-------------------------------------------------------------------
5463	!> rc_gsoil_eff: compute effective soil conductance
5464	!-------------------------------------------------------------------
5465	SUBROUTINE rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5466
5467	!
5468	!-- Input/output variables:
5469	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5470	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,..., nlu
5471	INTEGER(iwp), INTENT(IN) :: nwet !< index for wetness
5472	!< nwet = 0 -> dry; nwet = 1 -> wet; nwet = 9 -> snow
5473	!< N.B. this routine cannot be called with nwet = 9,
5474	!< nwet = 9 should be handled outside this routine.
5475	REAL(wp), INTENT(IN) :: sai !< surface area index
5476	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5477	REAL(wp), INTENT(IN) :: t !< temperature (C)
5478	REAL(wp), INTENT(OUT) :: gsoil_eff !< effective soil conductance (m/s)
5479	!
5480	!-- local variables:
5481	REAL(wp) :: rinc !< in canopy resistance (s/m)
5482	REAL(wp) :: rsoil_eff !< effective soil resistance (s/m)
5483	!
5484	!-- Soil resistance (numbers matched with lu_classes and component numbers)
5485	! grs ara crp cnf dec wat urb oth des ice sav trf wai med sem
5486	REAL(wp), PARAMETER :: rsoil(nlu_dep,ncmp) = reshape( (/ &
5487	1000., 200., 200., 200., 200., 2000., 400., 1000., 2000., 2000., 1000., 200., 2000., 200., 400., & !< O3
5488	1000., 1000., 1000., 1000., 1000., 10., 1000., 1000., 1000., 500., 1000., 1000., 10., 1000., 1000., & !< SO2
5489	1000., 1000., 1000., 1000., 1000., 2000., 1000., 1000., 1000., 2000., 1000., 1000., 2000., 1000., 1000., & !< NO2
5490	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< NO
5491	100., 100., 100., 100., 100., 10., 100., 100., 100., 1000., 100., 100., 10., 100., 100., & !< NH3
5492	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< CO
5493	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< NO3
5494	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< HNO3
5495	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< N2O5
5496	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999. /),& !< H2O2
5497	(/nlu_dep,ncmp/) )
5498	!
5499	!-- For o3 so2 no2 no nh3 co no3 hno3 n2o5 h2o2
5500	REAL(wp), PARAMETER :: rsoil_wet(ncmp) = (/2000., 10. , 2000., -999., 10. , -999., -999., -999., -999., -999./)
5501	REAL(wp), PARAMETER :: rsoil_frozen(ncmp) = (/2000., 500., 2000., -999., 1000., -999., -999., -999., -999., -999./)
5502	!
5503	!-- Compute in canopy (in crop) resistance:
5504	CALL rc_rinc( lu, sai, ust, rinc )
5505	!
5506	!-- Check for missing deposition path:
5507	IF ( missing(rinc) ) THEN
5508	rsoil_eff = -9999.0_wp
5509	ELSE
5510	!
5511	!-- Frozen soil (temperature below 0):
5512	IF ( t < 0.0_wp ) THEN
5513	IF ( missing( rsoil_frozen( icmp ) ) ) THEN
5514	rsoil_eff = -9999.0_wp
5515	ELSE
5516	rsoil_eff = rsoil_frozen( icmp ) + rinc
5517	ENDIF
5518	ELSE
5519	!
5520	!-- Non-frozen soil; dry:
5521	IF ( nwet == 0 ) THEN
5522	IF ( missing( rsoil( lu, icmp ) ) ) THEN
5523	rsoil_eff = -9999.0_wp
5524	ELSE
5525	rsoil_eff = rsoil( lu, icmp ) + rinc
5526	ENDIF
5527	!
5528	!-- Non-frozen soil; wet:
5529	ELSEIF ( nwet == 1 ) THEN
5530	IF ( missing( rsoil_wet( icmp ) ) ) THEN
5531	rsoil_eff = -9999.0_wp
5532	ELSE
5533	rsoil_eff = rsoil_wet( icmp ) + rinc
5534	ENDIF
5535	ELSE
5536	message_string = 'nwet can only be 0 or 1'
5537	CALL message( 'rc_gsoil_eff', 'CM0460', 1, 2, 0, 6, 0 )
5538	ENDIF
5539	ENDIF
5540	ENDIF
5541	!
5542	!-- Compute conductance:
5543	IF ( rsoil_eff > 0.0_wp ) THEN
5544	gsoil_eff = 1.0_wp / rsoil_eff
5545	ELSE
5546	gsoil_eff = 0.0_wp
5547	ENDIF
5548
5549	END SUBROUTINE rc_gsoil_eff
5550
5551
5552	!-------------------------------------------------------------------
5553	!> rc_rinc: compute in canopy (or in crop) resistance
5554	!> van Pul and Jacobs, 1993, BLM
5555	!-------------------------------------------------------------------
5556	SUBROUTINE rc_rinc( lu, sai, ust, rinc )
5557
5558	!
5559	!-- Input/output variables:
5560	INTEGER(iwp), INTENT(IN) :: lu !< land use class, lu = 1, ..., nlu
5561
5562	REAL(wp), INTENT(IN) :: sai !< surface area index
5563	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5564
5565	REAL(wp), INTENT(OUT) :: rinc !< in canopy resistance (s/m)
5566	!
5567	!-- b = empirical constant for computation of rinc (in canopy resistance) (= 14 m-1 or -999 if not applicable)
5568	!-- h = vegetation height (m) gra ara crop con dec wat urb oth des ice sav trf wai med semi
5569	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: b = (/ -999, 14, 14, 14, 14, -999, -999, -999, -999, -999, -999, 14, -999, &
5570	14, 14 /)
5571	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: h = (/ -999, 1, 1, 20, 20, -999, -999, -999, -999, -999, -999, 20, -999, &
5572	1 , 1 /)
5573	!
5574	!-- Compute Rinc only for arable land, perm. crops, forest; otherwise Rinc = 0:
5575	IF ( b(lu) > 0.0_wp ) THEN
5576	! !
5577	!-- Check for u* > 0 (otherwise denominator = 0):
5578	IF ( ust > 0.0_wp ) THEN
5579	rinc = b(lu) * h(lu) * sai/ust
5580	ELSE
5581	rinc = 1000.0_wp
5582	ENDIF
5583	ELSE
5584	IF ( lu == ilu_grass .OR. lu == ilu_other ) THEN
5585	rinc = -999.0_wp !< no deposition path for grass, other, and semi-natural
5586	ELSE
5587	rinc = 0.0_wp !< no in-canopy resistance
5588	ENDIF
5589	ENDIF
5590
5591	END SUBROUTINE rc_rinc
5592
5593
5594	!-------------------------------------------------------------------
5595	!> rc_rctot: compute total canopy (or surface) resistance Rc
5596	!-------------------------------------------------------------------
5597	SUBROUTINE rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5598
5599	!
5600	!-- Input/output variables:
5601	REAL(wp), INTENT(IN) :: gstom !< stomatal conductance (s/m)
5602	REAL(wp), INTENT(IN) :: gsoil_eff !< effective soil conductance (s/m)
5603	REAL(wp), INTENT(IN) :: gw !< external leaf conductance (s/m)
5604
5605	REAL(wp), INTENT(OUT) :: gc_tot !< total canopy conductance (m/s)
5606	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5607	!
5608	!-- Total conductance:
5609	gc_tot = gstom + gsoil_eff + gw
5610	!
5611	!-- Total resistance (note: gw can be negative, but no total emission allowed here):
5612	IF ( gc_tot <= 0.0_wp .OR. gw < 0.0_wp ) THEN
5613	rc_tot = -9999.0_wp
5614	ELSE
5615	rc_tot = 1.0_wp / gc_tot
5616	ENDIF
5617
5618	END SUBROUTINE rc_rctot
5619
5620
5621	!-------------------------------------------------------------------
5622	!> rc_comp_point_rc_eff: calculate the effective resistance Rc
5623	!> based on one or more compensation points
5624	!-------------------------------------------------------------------
5625	!> NH3rc (see depac v3.6 is based on Avero workshop Marc Sutton. p. 173.
5626	!> Sutton 1998 AE 473-480)
5627	!>
5628	!> Documentation by Ferd Sauter, 2008; see also documentation block in header of depac subroutine.
5629	!> FS 2009-01-29: variable names made consistent with DEPAC
5630	!> FS 2009-03-04: use total compensation point
5631	!>
5632	!> C: with total compensation point ! D: approximation of C
5633	!> ! with classical approach
5634	!> zr --------- Catm ! zr --------- Catm
5635	!> \| ! \|
5636	!> Ra ! Ra
5637	!> \| ! \|
5638	!> Rb ! Rb
5639	!> \| ! \|
5640	!> z0 --------- Cc ! z0 --------- Cc
5641	!> \| ! \|
5642	!> Rc ! Rc_eff
5643	!> \| ! \|
5644	!> --------- Ccomp_tot ! --------- C=0
5645	!>
5646	!>
5647	!> The effective Rc is defined such that instead of using
5648	!>
5649	!> F = -vd*[Catm - Ccomp_tot] (1)
5650	!>
5651	!> we can use the 'normal' flux formula
5652	!>
5653	!> F = -vd'*Catm, (2)
5654	!>
5655	!> with vd' = 1/(Ra + Rb + Rc') (3)
5656	!>
5657	!> and Rc' the effective Rc (rc_eff).
5658	!> (Catm - Ccomp_tot)
5659	!> vd'Catm = vd(Catm - Ccomp_tot) <=> vd' = vd* ------------------
5660	!> Catm
5661	!>
5662	!> (Catm - Ccomp_tot)
5663	!> 1/(Ra + Rb + Rc') = (1/Ra + Rb + Rc) * ------------------
5664	!> Catm
5665	!>
5666	!> Catm
5667	!> (Ra + Rb + Rc') = (Ra + Rb + Rc) * ------------------
5668	!> (Catm - Ccomp_tot)
5669	!>
5670	!> Catm
5671	!> Rc' = (Ra + Rb + Rc) * ------------------ - Ra - Rb
5672	!> (Catm - Ccomp_tot)
5673	!>
5674	!> Catm Catm
5675	!> Rc' = (Ra + Rb) [------------------ - 1 ] + Rc * ------------------
5676	!> (Catm - Ccomp_tot) (Catm - Ccomp_tot)
5677	!>
5678	!> Rc' = [(Ra + Rb)Ccomp_tot + RcCatm ] / (Catm - Ccomp_tot)
5679	!>
5680	! -------------------------------------------------------------------------------------------
5681	! SUBROUTINE rc_comp_point_rc_eff( ccomp_tot, conc_ijk_ugm3, ra, rb, rc_tot, rc_eff )
5682	!
5683	!
5684	!!-- Input/output variables:
5685	! REAL(wp), INTENT(IN) :: ccomp_tot !< total compensation point (weighed average of separate compensation points) (ug/m3)
5686	! REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< atmospheric concentration (ug/m3) above Catm
5687	! REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
5688	! REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
5689	! REAL(wp), INTENT(IN) :: rc_tot !< total canopy resistance (s/m)
5690	!
5691	! REAL(wp), INTENT(OUT) :: rc_eff !< effective total canopy resistance (s/m)
5692	!
5693	! !
5694	!!-- Compute effective resistance:
5695	! IF ( ccomp_tot == 0.0_wp ) THEN
5696	! !
5697	!!-- trace with no compensiation point ( or compensation point equal to zero)
5698	! rc_eff = rc_tot
5699	!
5700	! ELSE IF ( ccomp_tot > 0.0_wp .AND. ( abs( conc_ijk_ugm3 - ccomp_tot ) < 1.e-8 ) ) THEN
5701	! !
5702	!!-- surface concentration (almost) equal to atmospheric concentration
5703	!!-- no exchange between surface and atmosphere, infinite RC --> vd=0
5704	! rc_eff = 9999999999.0_wp
5705	!
5706	! ELSE IF ( ccomp_tot > 0.0_wp ) THEN
5707	! !
5708	!!-- compensation point available, calculate effective resistance
5709	! rc_eff = ( ( ra + rb ) * ccomp_tot + rc_tot * conc_ijk_ugm3 ) / ( conc_ijk_ugm3 - ccomp_tot )
5710	!
5711	! ELSE
5712	! rc_eff = -999.0_wp
5713	! message_string = 'This should not be possible, check ccomp_tot'
5714	! CALL message( 'rc_comp_point_rc_eff', 'CM0461', 1, 2, 0, 6, 0 )
5715	! ENDIF
5716	!
5717	! RETURN
5718	!
5719	! END SUBROUTINE rc_comp_point_rc_eff
5720
5721
5722	!-------------------------------------------------------------------
5723	!> missing: check for data that correspond with a missing deposition path
5724	!> this data is represented by -999
5725	!-------------------------------------------------------------------
5726	LOGICAL function missing( x )
5727
5728	REAL(wp), INTENT(IN) :: x
5729
5730	!
5731	!-- bandwidth for checking (in)equalities of floats
5732	REAL(wp), PARAMETER :: eps = 1.0e-5
5733
5734	missing = (abs(x + 999.0_wp) <= eps)
5735
5736	END function missing
5737
5738
5739	ELEMENTAL FUNCTION sedimentation_velocity( rhopart, partsize, slipcor, visc ) RESULT( vs )
5740
5741	!
5742	!-- in/out
5743
5744	REAL(wp), INTENT(IN) :: rhopart !< particle density (kg/m3)
5745	REAL(wp), INTENT(IN) :: partsize !< particle size (m)
5746	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor (m)
5747	REAL(wp), INTENT(IN) :: visc !< viscosity
5748
5749	REAL(wp) :: vs
5750	!
5751	!-- acceleration of gravity:
5752	REAL(wp), PARAMETER :: grav = 9.80665 !< m/s2
5753
5754	!-- sedimentation velocity
5755	vs = rhopart * ( partsize*2.0_wp ) grav * slipcor / ( 18.0_wp * visc )
5756
5757	END FUNCTION sedimentation_velocity
5758
5759
5760	!------------------------------------------------------------------------
5761	!> Boundary-layer deposition resistance following Zhang (2001)
5762	!------------------------------------------------------------------------
5763	SUBROUTINE drydepo_aero_zhang_vd( vd, rs, vs1, partsize, slipcor, nwet, tsurf, dens1, viscos1, &
5764	luc, ftop_lu, ustar )
5765
5766	!
5767	!-- in/out
5768
5769	INTEGER(iwp), INTENT(IN) :: nwet !< 1=rain, 9=snowcover
5770	INTEGER(iwp), INTENT(IN) :: luc !< DEPAC LU
5771
5772	REAL(wp), INTENT(IN) :: vs1 !< sedimentation velocity in lowest layer
5773	REAL(wp), INTENT(IN) :: partsize !< particle diameter (m)
5774	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor
5775	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (K)
5776	REAL(wp), INTENT(IN) :: dens1 !< air density (kg/m3) in lowest layer
5777	REAL(wp), INTENT(IN) :: viscos1 !< air viscosity in lowest layer
5778	REAL(wp), INTENT(IN) :: ftop_lu !< atmospheric resistnace Ra
5779	REAL(wp), INTENT(IN) :: ustar !< friction velocity u*
5780
5781	REAL(wp), INTENT(OUT) :: vd !< deposition velocity (m/s)
5782	REAL(wp), INTENT(OUT) :: rs !< sedimentaion resistance (s/m)
5783	!
5784	!-- constants
5785
5786	REAL(wp), PARAMETER :: grav = 9.80665 !< acceleration of gravity (m/s2)
5787
5788	REAL(wp), PARAMETER :: beta = 2.0
5789	REAL(wp), PARAMETER :: epsilon0 = 3.0
5790	REAL(wp), PARAMETER :: kb = 1.38066e-23
5791	REAL(wp), PARAMETER :: pi = 3.141592654_wp !< pi
5792
5793	REAL(wp), PARAMETER :: alfa_lu(nlu_dep) = &
5794	(/1.2, 1.2, 1.2, 1.0, 1.0, 100.0, 1.5, 1.2, 50.0, 100.0, 1.2, 1.0, 100.0, 1.2, 50.0/)
5795	REAL(wp), PARAMETER :: gamma_lu(nlu_dep) = &
5796	(/0.54, 0.54, 0.54, 0.56, 0.56, 0.50, 0.56, 0.54, 0.58, 0.50, 0.54, 0.56, 0.50, 0.54, 0.54/)
5797	REAL(wp), PARAMETER ::A_lu(nlu_dep) = &
5798	(/3.0, 3.0, 2.0, 2.0, 7.0, -99., 10.0, 3.0, -99., -99., 3.0, 7.0, -99., 2.0, -99./)
5799	!
5800	!-- grass arabl crops conif decid water urba othr desr ice sav trf wai med sem
5801	!
5802	!-- local
5803	REAL(wp) :: kinvisc
5804	REAL(wp) :: diff_part
5805	REAL(wp) :: schmidt
5806	REAL(wp) :: stokes
5807	REAL(wp) :: Ebrown
5808	REAL(wp) :: Eimpac
5809	REAL(wp) :: Einterc
5810	REAL(wp) :: Reffic
5811	!
5812	!-- kinetic viscosity & diffusivity
5813	kinvisc = viscos1 / dens1 !< only needed at surface
5814
5815	diff_part = kb * tsurf * slipcor / ( 3 * pi * viscos1 * partsize )
5816	!
5817	!-- Schmidt number
5818	schmidt = kinvisc / diff_part
5819	!
5820	!-- calculate collection efficiencie E
5821	Ebrown = Schmidt**( -gamma_lu(luc) ) !< Brownian diffusion
5822	!
5823	!-- determine Stokes number, interception efficiency
5824	!-- and sticking efficiency R (1 = no rebound)
5825	IF ( luc == ilu_ice .OR. nwet==9 .OR. luc == ilu_water_sea .OR. luc == ilu_water_inland ) THEN
5826	stokes = vs1 * ustar*2 / ( grav kinvisc )
5827	Einterc = 0.0_wp
5828	Reffic = 1.0_wp
5829	ELSE IF ( luc == ilu_other .OR. luc == ilu_desert ) THEN !<tundra of desert
5830	stokes = vs1 * ustar*2 / ( grav kinvisc )
5831	Einterc = 0.0_wp
5832	Reffic = exp( -Stokes**0.5_wp )
5833	ELSE
5834	stokes = vs1 * ustar / (grav * A_lu(luc) * 1.e-3)
5835	Einterc = 0.5_wp * ( partsize / (A_lu(luc) * 1e-3 ) )**2
5836	Reffic = exp( -Stokes**0.5_wp )
5837	END IF
5838	!
5839	!-- when surface is wet all particles do not rebound:
5840	IF ( nwet==1 ) Reffic = 1.0_wp
5841	!
5842	!-- determine impaction efficiency:
5843	Eimpac = ( stokes / ( alfa_lu(luc) + stokes ) )**beta
5844	!
5845	!-- sedimentation resistance:
5846	rs = 1.0_wp / ( epsilon0 * ustar * ( Ebrown + Eimpac + Einterc ) * Reffic )
5847
5848	!-- deposition velocity according to Seinfeld and Pandis (2006; eq 19.7):
5849	!--
5850	!-- 1
5851	!-- vd = ------------------ + vs
5852	!-- Ra + Rs + RaRsvs
5853	!--
5854	!-- where: Rs = Rb (in Seinfeld and Pandis, 2006)
5855
5856	vd = 1.0_wp / ( ftop_lu + rs + ftop_lu * rs * vs1) + vs1
5857
5858
5859	END SUBROUTINE drydepo_aero_zhang_vd
5860
5861
5862	!-------------------------------------------------------------------------------------
5863	!> Compute quasi-laminar boundary layer resistance as a function of landuse and tracer
5864	!> Original EMEP formulation by (Simpson et al, 2003) is used
5865	!-------------------------------------------------------------------------------------
5866	SUBROUTINE get_rb_cell( is_water, z0h, ustar, diffusivity, rb )
5867
5868	!
5869	!-- in/out
5870
5871	LOGICAL , INTENT(IN) :: is_water
5872
5873	REAL(wp), INTENT(IN) :: z0h !< roughness length for heat
5874	REAL(wp), INTENT(IN) :: ustar !< friction velocity
5875	REAL(wp), INTENT(IN) :: diffusivity !< coefficient of diffusivity
5876
5877	REAL(wp), INTENT(OUT) :: rb !< boundary layer resistance
5878	!
5879	!-- const
5880
5881	REAL(wp), PARAMETER :: thk = 0.19e-4 !< thermal diffusivity of dry air 20 C
5882	REAL(wp), PARAMETER :: kappa_stab = 0.35 !< von Karman constant
5883	!
5884	!-- Next line is to avoid compiler warning about unused variable
5885	IF ( is_water .OR. ( z0h + kappa_stab ) > 0.0_wp ) CONTINUE
5886	!
5887	!-- Use Simpson et al. (2003)
5888	!-- @TODO: Check rb over water calculation, until then leave commented lines
5889	!-- IF ( is_water ) THEN
5890	!-- org: rb = 1.0_wp / (kappa_stabMAX(0.01_wp,ustar)) log(z0h/diffusivitykappa_stabMAX(0.01_wp,ustar))
5891	!-- rb = 1.0_wp / (kappa_stabMAX(0.1_wp,ustar)) log(z0h/diffusivitykappa_stabMAX(0.1_wp,ustar))
5892	!-- ELSE
5893	rb = 5.0_wp / MAX( 0.01_wp, ustar ) * ( thk / diffusivity )**0.67_wp
5894	!-- END IF
5895
5896	END SUBROUTINE get_rb_cell
5897
5898
5899	!-----------------------------------------------------------------
5900	!> Compute water vapor partial pressure (e_w)
5901	!> given specific humidity Q [(kg water)/(kg air)].
5902	!>
5903	!> Use that gas law for volume V with temperature T
5904	!> holds for the total mixture as well as the water part:
5905	!>
5906	!> R T / V = p_air / n_air = p_water / n_water
5907	!>
5908	!> thus:
5909	!>
5910	!> p_water = p_air n_water / n_air
5911	!>
5912	!> Use:
5913	!> n_air = m_air / xm_air
5914	!> [kg air] / [(kg air)/(mole air)]
5915	!> and:
5916	!> n_water = m_air * Q / xm_water
5917	!> [kg water] / [(kg water)/(mole water)]
5918	!> thus:
5919	!> p_water = p_air Q / (xm_water/xm_air)
5920	!------------------------------------------------------------------
5921
5922	ELEMENTAL FUNCTION watervaporpartialpressure( q, p ) RESULT( p_w )
5923
5924	!
5925	!-- in/out
5926
5927	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5928	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5929
5930	REAL(wp) :: p_w !< water vapor partial pressure [Pa]
5931	!
5932	!-- const
5933
5934	REAL(wp), PARAMETER :: eps = xm_h2o / xm_air !< mole mass ratio ~ 0.622
5935	!
5936	!-- partial pressure of water vapor:
5937	p_w = p * q / eps
5938
5939	END function watervaporpartialpressure
5940
5941
5942	!------------------------------------------------------------------
5943	!> Saturation vapor pressure.
5944	!> From (Stull 1988, eq. 7.5.2d):
5945	!>
5946	!> e_sat = p0 exp( 17.67 * (T-273.16) / (T-29.66) ) [Pa]
5947	!>
5948	!> where:
5949	!> p0 = 611.2 [Pa] : reference pressure
5950	!>
5951	!> Arguments:
5952	!> T [K] : air temperature
5953	!> Result:
5954	!> e_sat_w [Pa] : saturation vapor pressure
5955	!>
5956	!> References:
5957	!> Roland B. Stull, 1988
5958	!> An introduction to boundary layer meteorology.
5959	!-----------------------------------------------------------------
5960
5961	ELEMENTAL FUNCTION saturationvaporpressure( t ) RESULT( e_sat_w )
5962
5963	!
5964	!-- in/out
5965
5966	REAL(wp), INTENT(IN) :: t !< temperature [K]
5967
5968	REAL(wp) :: e_sat_w !< saturation vapor pressure [Pa]
5969	!
5970	!-- const
5971	REAL(wp), PARAMETER :: p0 = 611.2 !< base pressure [Pa]
5972	!
5973	!-- saturation vapor pressure:
5974	e_sat_w = p0 * exp( 17.67_wp * ( t - 273.16_wp ) / ( t - 29.66_wp ) ) !< [Pa]
5975
5976	END FUNCTION saturationvaporpressure
5977
5978
5979	!------------------------------------------------------------------------
5980	!> Relative humidity RH [%] is by definition:
5981	!>
5982	!> e_w water vapor partial pressure
5983	!> Rh = -------- * 100
5984	!> e_sat_w saturation vapor pressure
5985	!------------------------------------------------------------------------
5986
5987	ELEMENTAL FUNCTION relativehumidity_from_specifichumidity( q, t, p ) RESULT( rh )
5988
5989	!
5990	!-- in/out
5991
5992	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5993	REAL(wp), INTENT(IN) :: t !< temperature [K]
5994	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5995
5996	REAL(wp) :: rh !< relative humidity [%]
5997	!
5998	!-- relative humidity:
5999	rh = watervaporpartialpressure( q, p ) / saturationvaporpressure( t ) * 100.0_wp
6000
6001	END FUNCTION relativehumidity_from_specifichumidity
6002
6003
6004	END MODULE chemistry_model_mod
6005

Note: See TracBrowser for help on using the repository browser.

Download in other formats:

| Impressum | ©Leibniz Universität Hannover |