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source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 3738

Last change on this file since 3738 was 3738, checked in by suehring, 6 years ago
clean-up debug prints
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1	!> @file chemistry_model_mod.f90
2	!------------------------------------------------------------------------------!
3	! This file is part of the PALM model system.
4	!
5	! PALM is free software: you can redistribute it and/or modify it under the
6	! terms of the GNU General Public License as published by the Free Software
7	! Foundation, either version 3 of the License, or (at your option) any later
8	! version.
9	!
10	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY
11	! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
12	! A PARTICULAR PURPOSE. See the GNU General Public License for more details.
13	!
14	! You should have received a copy of the GNU General Public License along with
15	! PALM. If not, see <http://www.gnu.org/licenses/>.
16	!
17	! Copyright 2017-2018 Leibniz Universitaet Hannover
18	! Copyright 2017-2018 Karlsruhe Institute of Technology
19	! Copyright 2017-2018 Freie Universitaet Berlin
20	!------------------------------------------------------------------------------!
21	!
22	! Current revisions:
23	! -----------------
24	!
25	!
26	! Former revisions:
27	! -----------------
28	! $Id: chemistry_model_mod.f90 3738 2019-02-12 17:00:45Z suehring $
29	! Clean-up debug prints
30	!
31	! 3737 2019-02-12 16:57:06Z suehring
32	! Enable mesoscale offline nesting for chemistry variables as well as
33	! initialization of chemistry via dynamic input file.
34	!
35	! 3719 2019-02-06 13:10:18Z kanani
36	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call
37	! to prognostic_equations for better overview
38	!
39	! 3700 2019-01-26 17:03:42Z knoop
40	! Some interface calls moved to module_interface + cleanup
41	!
42	! 3664 2019-01-09 14:00:37Z forkel
43	! Replaced misplaced location message by @todo
44	!
45	!
46	! 3654 2019-01-07 16:31:57Z suehring
47	! Disable misplaced location message
48	!
49	! 3652 2019-01-07 15:29:59Z forkel
50	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
51	!
52	!
53	! 3646 2018-12-28 17:58:49Z kanani
54	! Bugfix: use time_since_reference_point instead of simulated_time (relevant
55	! when using wall/soil spinup)
56	!
57	! 3643 2018-12-24 13:16:19Z knoop
58	! Bugfix: set found logical correct in chem_data_output_2d
59	!
60	! 3638 2018-12-20 13:18:23Z forkel
61	! Added missing conversion factor fr2ppm for qvap
62	!
63	!
64	! 3637 2018-12-20 01:51:36Z knoop
65	! Implementation of the PALM module interface
66	!
67	! 3636 2018-12-19 13:48:34Z raasch
68	! nopointer option removed
69	!
70	! 3611 2018-12-07 14:14:11Z banzhafs
71	! Minor formatting
72	!
73	! 3600 2018-12-04 13:49:07Z banzhafs
74	! Code update to comply PALM coding rules
75	! Bug fix in par_dir_diff subroutine
76	! Small fixes (corrected 'conastant', added 'Unused')
77	!
78	! 3586 2018-11-30 13:20:29Z dom_dwd_user
79	! Changed character lenth of name in species_def and photols_def to 15
80	!
81	! 3570 2018-11-27 17:44:21Z kanani
82	! resler:
83	! Break lines at 132 characters
84	!
85	! 3543 2018-11-20 17:06:15Z suehring
86	! Remove tabs
87	!
88	! 3542 2018-11-20 17:04:13Z suehring
89	! working precision added to make code Fortran 2008 conform
90	!
91	! 3458 2018-10-30 14:51:23Z kanani
92	! from chemistry branch r3443, banzhafs, basit:
93	! replace surf_lsm_h%qv1(m) by q(k,j,i) for mixing ratio in chem_depo
94	!
95	! bug fix in chem_depo: allow different surface fractions for one
96	! surface element and set lai to zero for non vegetated surfaces
97	! bug fixed in chem_data_output_2d
98	! bug fix in chem_depo subroutine
99	! added code on deposition of gases and particles
100	! removed cs_profile_name from chem_parin
101	! bug fixed in output profiles and code cleaned
102	!
103	! 3449 2018-10-29 19:36:56Z suehring
104	! additional output - merged from branch resler
105	!
106	! 3438 2018-10-28 19:31:42Z pavelkrc
107	! Add terrain-following masked output
108	!
109	! 3373 2018-10-18 15:25:56Z kanani
110	! Remove MPI_Abort, replace by message
111	!
112	! 3318 2018-10-08 11:43:01Z sward
113	! Fixed faulty syntax of message string
114	!
115	! 3298 2018-10-02 12:21:11Z kanani
116	! Add remarks (kanani)
117	! Merge with trunk, replaced cloud_physics by bulk_cloud_model 28.09.2018 forkel
118	! Subroutines header and chem_check_parameters added 25.09.2018 basit
119	! Removed chem_emission routine now declared in chem_emissions.f90 30.07.2018 ERUSSO
120	! Introduced emissions namelist parameters 30.07.2018 ERUSSO
121	!
122	! Timestep steering added in subroutine chem_integrate_ij and
123	! output of chosen solver in chem_parin added 30.07.2018 ketelsen
124	!
125	! chem_check_data_output_pr: added unit for PM compounds 20.07.2018 forkel
126	! replaced : by nzb+1:nzt for pt,q,ql (found by kk) 18.07.2018 forkel
127	! debugged restart run for chem species 06.07.2018 basit
128	! reorganized subroutines in alphabetical order. 27.06.2018 basit
129	! subroutine chem_parin updated for profile output 27.06.2018 basit
130	! Added humidity arrays to USE section and tmp_qvap in chem_integrate 26.6.2018 forkel
131	! Merged chemistry with with trunk (nzb_do and nzt_do in 3d output) 26.6.2018 forkel
132	!
133	! reorganized subroutines in alphabetical order. basit 22.06.2018
134	! subroutine chem_parin updated for profile output basit 22.06.2018
135	! subroutine chem_statistics added
136	! subroutine chem_check_data_output_pr add 21.06.2018 basit
137	! subroutine chem_data_output_mask added 20.05.2018 basit
138	! subroutine chem_data_output_2d added 20.05.2018 basit
139	! subroutine chem_statistics added 04.06.2018 basit
140	! subroutine chem_emissions: Set cssws to zero before setting values 20.03.2018 forkel
141	! subroutine chem_emissions: Introduced different conversion factors
142	! for PM and gaseous compounds 15.03.2018 forkel
143	! subroutine chem_emissions updated to take variable number of chem_spcs and
144	! emission factors. 13.03.2018 basit
145	! chem_boundary_conds_decycle improved. 05.03.2018 basit
146	! chem_boundary_conds_decycle subroutine added 21.02.2018 basit
147	! chem_init_profiles subroutines re-activated after correction 21.02.2018 basit
148	!
149	!
150	! 3293 2018-09-28 12:45:20Z forkel
151	! Modularization of all bulk cloud physics code components
152	!
153	! 3248 2018-09-14 09:42:06Z sward
154	! Minor formating changes
155	!
156	! 3246 2018-09-13 15:14:50Z sward
157	! Added error handling for input namelist via parin_fail_message
158	!
159	! 3241 2018-09-12 15:02:00Z raasch
160	! +nest_chemistry
161	!
162	! 3209 2018-08-27 16:58:37Z suehring
163	! Rename flags indicating outflow boundary conditions
164	!
165	! 3182 2018-07-27 13:36:03Z suehring
166	! Revise output of surface quantities in case of overhanging structures
167	!
168	! 3045 2018-05-28 07:55:41Z Giersch
169	! error messages revised
170	!
171	! 3014 2018-05-09 08:42:38Z maronga
172	! Bugfix: nzb_do and nzt_do were not used for 3d data output
173	!
174	! 3004 2018-04-27 12:33:25Z Giersch
175	! Comment concerning averaged data output added
176	!
177	! 2932 2018-03-26 09:39:22Z maronga
178	! renamed chemistry_par to chemistry_parameters
179	!
180	! 2894 2018-03-15 09:17:58Z Giersch
181	! Calculations of the index range of the subdomain on file which overlaps with
182	! the current subdomain are already done in read_restart_data_mod,
183	! chem_last_actions was renamed to chem_wrd_local, chem_read_restart_data was
184	! renamed to chem_rrd_local, chem_write_var_list was renamed to
185	! chem_wrd_global, chem_read_var_list was renamed to chem_rrd_global,
186	! chem_skip_var_list has been removed, variable named found has been
187	! introduced for checking if restart data was found, reading of restart strings
188	! has been moved completely to read_restart_data_mod, chem_rrd_local is already
189	! inside the overlap loop programmed in read_restart_data_mod, todo list has
190	! bees extended, redundant characters in chem_wrd_local have been removed,
191	! the marker * end chemistry * is not necessary anymore, strings and their
192	! respective lengths are written out and read now in case of restart runs to
193	! get rid of prescribed character lengths
194	!
195	! 2815 2018-02-19 11:29:57Z suehring
196	! Bugfix in restart mechanism,
197	! rename chem_tendency to chem_prognostic_equations,
198	! implement vector-optimized version of chem_prognostic_equations,
199	! some clean up (incl. todo list)
200	!
201	! 2773 2018-01-30 14:12:54Z suehring
202	! Declare variables required for nesting as public
203	!
204	! 2772 2018-01-29 13:10:35Z suehring
205	! Bugfix in string handling
206	!
207	! 2768 2018-01-24 15:38:29Z kanani
208	! Shorten lines to maximum length of 132 characters
209	!
210	! 2766 2018-01-22 17:17:47Z kanani
211	! Removed preprocessor directive __chem
212	!
213	! 2756 2018-01-16 18:11:14Z suehring
214	! Fill values in 3D output introduced.
215	!
216	! 2718 2018-01-02 08:49:38Z maronga
217	! Initial revision
218	!
219	!
220	!
221	!
222	! Authors:
223	! --------
224	! @author Renate Forkel
225	! @author Farah Kanani-Suehring
226	! @author Klaus Ketelsen
227	! @author Basit Khan
228	! @author Sabine Banzhaf
229	!
230	!
231	!------------------------------------------------------------------------------!
232	! Description:
233	! ------------
234	!> Chemistry model for PALM-4U
235	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
236	!> allowed to use the chemistry model in a precursor run and additionally
237	!> not using it in a main run
238	!> @todo Update/clean-up todo list! (FK)
239	!> @todo Set proper fill values (/= 0) for chem output arrays! (FK)
240	!> @todo Add routine chem_check_parameters, add checks for inconsistent or
241	!> unallowed parameter settings.
242	!> CALL of chem_check_parameters from check_parameters. (FK)
243	!> @todo Make routine chem_header available, CALL from header.f90
244	!> (see e.g. how it is done in routine lsm_header in
245	!> land_surface_model_mod.f90). chem_header should include all setup
246	!> info about chemistry parameter settings. (FK)
247	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
248	!> @todo Separate boundary conditions for each chem spcs to be implemented
249	!> @todo Currently only total concentration are calculated. Resolved, parameterized
250	!> and chemistry fluxes although partially and some completely coded but
251	!> are not operational/activated in this version. bK.
252	!> @todo slight differences in passive scalar and chem spcs when chem reactions
253	!> turned off. Need to be fixed. bK
254	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
255	!> @todo chemistry error messages
256	!> @todo Format this module according to PALM coding standard (see e.g. module
257	!> template under http://palm.muk.uni-hannover.de/mosaik/downloads/8 or
258	!> D3_coding_standard.pdf under https://palm.muk.uni-hannover.de/trac/downloads/16)
259	!
260	!------------------------------------------------------------------------------!
261
262	MODULE chemistry_model_mod
263
264	USE kinds, &
265	ONLY: iwp, wp
266
267	USE indices, &
268	ONLY: nz, nzb, nzt, nysg, nyng, nxlg, nxrg, nys, nyn, nx, nxl, nxr, ny, wall_flags_0
269
270	USE pegrid, &
271	ONLY: myid, threads_per_task
272
273	USE bulk_cloud_model_mod, &
274	ONLY: bulk_cloud_model
275
276	USE control_parameters, &
277	ONLY: bc_lr_cyc, bc_ns_cyc, dt_3d, humidity, initializing_actions, message_string, &
278	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
279	max_pr_user, timestep_scheme, use_prescribed_profile_data, ws_scheme_sca
280
281	USE arrays_3d, &
282	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
283
284	USE chem_gasphase_mod, &
285	ONLY: nspec, spc_names, nkppctrl, nmaxfixsteps, t_steps, chem_gasphase_integrate, &
286	vl_dim, nvar, nreact, atol, rtol, nphot, phot_names
287
288	USE chem_modules
289
290	USE statistics
291
292	IMPLICIT NONE
293	PRIVATE
294	SAVE
295
296	LOGICAL :: nest_chemistry = .TRUE. !< flag for nesting mode of chemical species, independent on parent or not
297	!
298	!- Define chemical variables
299	TYPE species_def
300	CHARACTER(LEN=15) :: name
301	CHARACTER(LEN=15) :: unit
302	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc
303	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc_av
304	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc_p
305	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: tconc_m
306	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: cssws_av
307	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: flux_s_cs
308	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: diss_s_cs
309	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: flux_l_cs
310	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: diss_l_cs
311	REAL(kind=wp), ALLOCATABLE, DIMENSION(:) :: conc_pr_init
312	END TYPE species_def
313
314
315	TYPE photols_def
316	CHARACTER(LEN=15) :: name
317	CHARACTER(LEN=15) :: unit
318	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: freq
319	END TYPE photols_def
320
321
322	PUBLIC species_def
323	PUBLIC photols_def
324
325
326	TYPE(species_def), ALLOCATABLE, DIMENSION(:), TARGET, PUBLIC :: chem_species
327	TYPE(photols_def), ALLOCATABLE, DIMENSION(:), TARGET, PUBLIC :: phot_frequen
328
329	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1
330	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2
331	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3
332	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av
333	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1
334
335	INTEGER, DIMENSION(nkppctrl) :: icntrl !< Fine tuning kpp
336	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< Fine tuning kpp
337	LOGICAL :: decycle_chem_lr = .FALSE.
338	LOGICAL :: decycle_chem_ns = .FALSE.
339	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
340	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
341	!< Decycling method at horizontal boundaries,
342	!< 1=left, 2=right, 3=south, 4=north
343	!< dirichlet = initial size distribution and
344	!< chemical composition set for the ghost and
345	!< first three layers
346	!< neumann = zero gradient
347
348	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
349	CHARACTER(10), PUBLIC :: photolysis_scheme
350	!< 'constant',
351	!< 'simple' (Simple parameterisation from MCM, Saunders et al., 2003, Atmos. Chem. Phys., 3, 161-180
352	!< 'fastj' (Wild et al., 2000, J. Atmos. Chem., 37, 245-282) STILL NOT IMPLEMENTED
353
354
355	!
356	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
357	!
358	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
359	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
360	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
361	!
362	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
363	INTEGER(iwp) :: ilu_grass = 1
364	INTEGER(iwp) :: ilu_arable = 2
365	INTEGER(iwp) :: ilu_permanent_crops = 3
366	INTEGER(iwp) :: ilu_coniferous_forest = 4
367	INTEGER(iwp) :: ilu_deciduous_forest = 5
368	INTEGER(iwp) :: ilu_water_sea = 6
369	INTEGER(iwp) :: ilu_urban = 7
370	INTEGER(iwp) :: ilu_other = 8
371	INTEGER(iwp) :: ilu_desert = 9
372	INTEGER(iwp) :: ilu_ice = 10
373	INTEGER(iwp) :: ilu_savanna = 11
374	INTEGER(iwp) :: ilu_tropical_forest = 12
375	INTEGER(iwp) :: ilu_water_inland = 13
376	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
377	INTEGER(iwp) :: ilu_semi_natural_veg = 15
378
379	!
380	!-- NH3/SO2 ratio regimes:
381	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
382	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
383	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
384	!
385	!-- Default:
386	INTEGER, PARAMETER :: iratns_default = iratns_low
387	!
388	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
389	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
390	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
391	!
392	!-- Set temperatures per land use for f_temp
393	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
394	12.0, 0.0, -999., 12.0, 8.0/)
395	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
396	26.0, 20.0, -999., 26.0, 24.0 /)
397	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
398	40.0, 35.0, -999., 40.0, 39.0 /)
399	!
400	!-- Set f_min:
401	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, &
402	0.1, -999., 0.01, 0.04/)
403
404	!
405	!-- Set maximal conductance (m/s)
406	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
407	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
408	270., 150., -999., 300., 422./)/41000
409	!
410	!-- Set max, min for vapour pressure deficit vpd
411	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, &
412	1.0, -999., 0.9, 2.8/)
413	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, &
414	3.25, -999., 2.8, 4.5/)
415
416
417	PUBLIC nest_chemistry
418	PUBLIC nspec
419	PUBLIC nreact
420	PUBLIC nvar
421	PUBLIC spc_names
422	PUBLIC spec_conc_2
423
424	!
425	!-- Interface section
426	INTERFACE chem_3d_data_averaging
427	MODULE PROCEDURE chem_3d_data_averaging
428	END INTERFACE chem_3d_data_averaging
429
430	INTERFACE chem_boundary_conds
431	MODULE PROCEDURE chem_boundary_conds
432	MODULE PROCEDURE chem_boundary_conds_decycle
433	END INTERFACE chem_boundary_conds
434
435	INTERFACE chem_check_data_output
436	MODULE PROCEDURE chem_check_data_output
437	END INTERFACE chem_check_data_output
438
439	INTERFACE chem_data_output_2d
440	MODULE PROCEDURE chem_data_output_2d
441	END INTERFACE chem_data_output_2d
442
443	INTERFACE chem_data_output_3d
444	MODULE PROCEDURE chem_data_output_3d
445	END INTERFACE chem_data_output_3d
446
447	INTERFACE chem_data_output_mask
448	MODULE PROCEDURE chem_data_output_mask
449	END INTERFACE chem_data_output_mask
450
451	INTERFACE chem_check_data_output_pr
452	MODULE PROCEDURE chem_check_data_output_pr
453	END INTERFACE chem_check_data_output_pr
454
455	INTERFACE chem_check_parameters
456	MODULE PROCEDURE chem_check_parameters
457	END INTERFACE chem_check_parameters
458
459	INTERFACE chem_define_netcdf_grid
460	MODULE PROCEDURE chem_define_netcdf_grid
461	END INTERFACE chem_define_netcdf_grid
462
463	INTERFACE chem_header
464	MODULE PROCEDURE chem_header
465	END INTERFACE chem_header
466
467	INTERFACE chem_init_arrays
468	MODULE PROCEDURE chem_init_arrays
469	END INTERFACE chem_init_arrays
470
471	INTERFACE chem_init
472	MODULE PROCEDURE chem_init
473	END INTERFACE chem_init
474
475	INTERFACE chem_init_profiles
476	MODULE PROCEDURE chem_init_profiles
477	END INTERFACE chem_init_profiles
478
479	INTERFACE chem_integrate
480	MODULE PROCEDURE chem_integrate_ij
481	END INTERFACE chem_integrate
482
483	INTERFACE chem_parin
484	MODULE PROCEDURE chem_parin
485	END INTERFACE chem_parin
486
487	INTERFACE chem_prognostic_equations
488	MODULE PROCEDURE chem_prognostic_equations
489	MODULE PROCEDURE chem_prognostic_equations_ij
490	END INTERFACE chem_prognostic_equations
491
492	INTERFACE chem_rrd_local
493	MODULE PROCEDURE chem_rrd_local
494	END INTERFACE chem_rrd_local
495
496	INTERFACE chem_statistics
497	MODULE PROCEDURE chem_statistics
498	END INTERFACE chem_statistics
499
500	INTERFACE chem_swap_timelevel
501	MODULE PROCEDURE chem_swap_timelevel
502	END INTERFACE chem_swap_timelevel
503
504	INTERFACE chem_wrd_local
505	MODULE PROCEDURE chem_wrd_local
506	END INTERFACE chem_wrd_local
507
508	INTERFACE chem_depo
509	MODULE PROCEDURE chem_depo
510	END INTERFACE chem_depo
511
512	INTERFACE drydepos_gas_depac
513	MODULE PROCEDURE drydepos_gas_depac
514	END INTERFACE drydepos_gas_depac
515
516	INTERFACE rc_special
517	MODULE PROCEDURE rc_special
518	END INTERFACE rc_special
519
520	INTERFACE rc_gw
521	MODULE PROCEDURE rc_gw
522	END INTERFACE rc_gw
523
524	INTERFACE rw_so2
525	MODULE PROCEDURE rw_so2
526	END INTERFACE rw_so2
527
528	INTERFACE rw_nh3_sutton
529	MODULE PROCEDURE rw_nh3_sutton
530	END INTERFACE rw_nh3_sutton
531
532	INTERFACE rw_constant
533	MODULE PROCEDURE rw_constant
534	END INTERFACE rw_constant
535
536	INTERFACE rc_gstom
537	MODULE PROCEDURE rc_gstom
538	END INTERFACE rc_gstom
539
540	INTERFACE rc_gstom_emb
541	MODULE PROCEDURE rc_gstom_emb
542	END INTERFACE rc_gstom_emb
543
544	INTERFACE par_dir_diff
545	MODULE PROCEDURE par_dir_diff
546	END INTERFACE par_dir_diff
547
548	INTERFACE rc_get_vpd
549	MODULE PROCEDURE rc_get_vpd
550	END INTERFACE rc_get_vpd
551
552	INTERFACE rc_gsoil_eff
553	MODULE PROCEDURE rc_gsoil_eff
554	END INTERFACE rc_gsoil_eff
555
556	INTERFACE rc_rinc
557	MODULE PROCEDURE rc_rinc
558	END INTERFACE rc_rinc
559
560	INTERFACE rc_rctot
561	MODULE PROCEDURE rc_rctot
562	END INTERFACE rc_rctot
563
564	INTERFACE rc_comp_point_rc_eff
565	MODULE PROCEDURE rc_comp_point_rc_eff
566	END INTERFACE rc_comp_point_rc_eff
567
568	INTERFACE drydepo_aero_zhang_vd
569	MODULE PROCEDURE drydepo_aero_zhang_vd
570	END INTERFACE drydepo_aero_zhang_vd
571
572	INTERFACE get_rb_cell
573	MODULE PROCEDURE get_rb_cell
574	END INTERFACE get_rb_cell
575
576
577
578	PUBLIC chem_3d_data_averaging, chem_boundary_conds, chem_check_data_output, &
579	chem_check_data_output_pr, chem_check_parameters, &
580	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
581	chem_define_netcdf_grid, chem_header, chem_init, chem_init_arrays, &
582	chem_init_profiles, chem_integrate, chem_parin, &
583	chem_prognostic_equations, chem_rrd_local, &
584	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo
585
586
587
588	CONTAINS
589
590	!
591	!------------------------------------------------------------------------------!
592	!
593	! Description:
594	! ------------
595	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
596	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
597	!> the allocation is required (in any mode). Attention: If you just specify an
598	!> averaged output quantity in the _p3dr file during restarts the first output
599	!> includes the time between the beginning of the restart run and the first
600	!> output time (not necessarily the whole averaging_interval you have
601	!> specified in your _p3d/_p3dr file )
602	!------------------------------------------------------------------------------!
603
604	SUBROUTINE chem_3d_data_averaging( mode, variable )
605
606	USE control_parameters
607
608	USE indices
609
610	USE kinds
611
612	USE surface_mod, &
613	ONLY: surf_def_h, surf_lsm_h, surf_usm_h
614
615	IMPLICIT NONE
616
617	CHARACTER (LEN=*) :: mode !<
618	CHARACTER (LEN=*) :: variable !<
619
620	LOGICAL :: match_def !< flag indicating natural-type surface
621	LOGICAL :: match_lsm !< flag indicating natural-type surface
622	LOGICAL :: match_usm !< flag indicating urban-type surface
623
624	INTEGER(iwp) :: i !< grid index x direction
625	INTEGER(iwp) :: j !< grid index y direction
626	INTEGER(iwp) :: k !< grid index z direction
627	INTEGER(iwp) :: m !< running index surface type
628	INTEGER(iwp) :: lsp !< running index for chem spcs
629
630	IF ( (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_') ) THEN
631
632	IF ( mode == 'allocate' ) THEN
633	DO lsp = 1, nspec
634	IF ( TRIM(variable(1:3)) == 'kc_' .AND. &
635	TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN
636	chem_species(lsp)%conc_av = 0.0_wp
637	ENDIF
638	ENDDO
639
640	ELSEIF ( mode == 'sum' ) THEN
641
642	DO lsp = 1, nspec
643	IF ( TRIM(variable(1:3)) == 'kc_' .AND. &
644	TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN
645	DO i = nxlg, nxrg
646	DO j = nysg, nyng
647	DO k = nzb, nzt+1
648	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) + &
649	chem_species(lsp)%conc(k,j,i)
650	ENDDO
651	ENDDO
652	ENDDO
653	ELSEIF ( TRIM(variable(4:)) == TRIM('cssws*') ) THEN
654	DO i = nxl, nxr
655	DO j = nys, nyn
656	match_def = surf_def_h(0)%start_index(j,i) <= &
657	surf_def_h(0)%end_index(j,i)
658	match_lsm = surf_lsm_h%start_index(j,i) <= &
659	surf_lsm_h%end_index(j,i)
660	match_usm = surf_usm_h%start_index(j,i) <= &
661	surf_usm_h%end_index(j,i)
662
663	IF ( match_def ) THEN
664	m = surf_def_h(0)%end_index(j,i)
665	chem_species(lsp)%cssws_av(j,i) = &
666	chem_species(lsp)%cssws_av(j,i) + &
667	surf_def_h(0)%cssws(lsp,m)
668	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
669	m = surf_lsm_h%end_index(j,i)
670	chem_species(lsp)%cssws_av(j,i) = &
671	chem_species(lsp)%cssws_av(j,i) + &
672	surf_lsm_h%cssws(lsp,m)
673	ELSEIF ( match_usm ) THEN
674	m = surf_usm_h%end_index(j,i)
675	chem_species(lsp)%cssws_av(j,i) = &
676	chem_species(lsp)%cssws_av(j,i) + &
677	surf_usm_h%cssws(lsp,m)
678	ENDIF
679	ENDDO
680	ENDDO
681	ENDIF
682	ENDDO
683
684	ELSEIF ( mode == 'average' ) THEN
685	DO lsp = 1, nspec
686	IF ( TRIM(variable(1:3)) == 'kc_' .AND. &
687	TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN
688	DO i = nxlg, nxrg
689	DO j = nysg, nyng
690	DO k = nzb, nzt+1
691	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) / REAL( average_count_3d, KIND=wp )
692	ENDDO
693	ENDDO
694	ENDDO
695
696	ELSEIF (TRIM(variable(4:)) == TRIM('cssws*') ) THEN
697	DO i = nxlg, nxrg
698	DO j = nysg, nyng
699	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
700	ENDDO
701	ENDDO
702	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
703	ENDIF
704	ENDDO
705
706	ENDIF
707
708	ENDIF
709
710	END SUBROUTINE chem_3d_data_averaging
711
712	!
713	!------------------------------------------------------------------------------!
714	!
715	! Description:
716	! ------------
717	!> Subroutine to initialize and set all boundary conditions for chemical species
718	!------------------------------------------------------------------------------!
719
720	SUBROUTINE chem_boundary_conds( mode )
721
722	USE control_parameters, &
723	ONLY: air_chemistry, bc_radiation_l, bc_radiation_n, bc_radiation_r, &
724	bc_radiation_s
725	USE indices, &
726	ONLY: nxl, nxr, nxlg, nxrg, nyng, nysg, nzt
727
728	USE arrays_3d, &
729	ONLY: dzu
730
731	USE surface_mod, &
732	ONLY: bc_h
733
734	CHARACTER (len=*), INTENT(IN) :: mode
735	INTEGER(iwp) :: i !< grid index x direction.
736	INTEGER(iwp) :: j !< grid index y direction.
737	INTEGER(iwp) :: k !< grid index z direction.
738	INTEGER(iwp) :: kb !< variable to set respective boundary value, depends on facing.
739	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
740	INTEGER(iwp) :: m !< running index surface elements.
741	INTEGER(iwp) :: lsp !< running index for chem spcs.
742	INTEGER(iwp) :: lph !< running index for photolysis frequencies
743
744
745	SELECT CASE ( TRIM( mode ) )
746	CASE ( 'init' )
747
748	IF ( bc_cs_b == 'dirichlet' ) THEN
749	ibc_cs_b = 0
750	ELSEIF ( bc_cs_b == 'neumann' ) THEN
751	ibc_cs_b = 1
752	ELSE
753	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
754	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 ) !<
755	ENDIF
756	!
757	!-- Set Integer flags and check for possible erroneous settings for top
758	!-- boundary condition.
759	IF ( bc_cs_t == 'dirichlet' ) THEN
760	ibc_cs_t = 0
761	ELSEIF ( bc_cs_t == 'neumann' ) THEN
762	ibc_cs_t = 1
763	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
764	ibc_cs_t = 2
765	ELSEIF ( bc_cs_t == 'nested' ) THEN
766	ibc_cs_t = 3
767	ELSE
768	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
769	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
770	ENDIF
771
772
773	CASE ( 'set_bc_bottomtop' )
774	!-- Bottom boundary condtions for chemical species
775	DO lsp = 1, nspec
776	IF ( ibc_cs_b == 0 ) THEN
777	DO l = 0, 1
778	!-- Set index kb: For upward-facing surfaces (l=0), kb=-1, i.e.
779	!-- the chem_species(nspec)%conc_p value at the topography top (k-1)
780	!-- is set; for downward-facing surfaces (l=1), kb=1, i.e. the
781	!-- value at the topography bottom (k+1) is set.
782
783	kb = MERGE( -1, 1, l == 0 )
784	!$OMP PARALLEL DO PRIVATE( i, j, k )
785	DO m = 1, bc_h(l)%ns
786	i = bc_h(l)%i(m)
787	j = bc_h(l)%j(m)
788	k = bc_h(l)%k(m)
789	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc(k+kb,j,i)
790	ENDDO
791	ENDDO
792
793	ELSEIF ( ibc_cs_b == 1 ) THEN
794	!-- in boundary_conds there is som extra loop over m here for passive tracer
795	DO l = 0, 1
796	kb = MERGE( -1, 1, l == 0 )
797	!$OMP PARALLEL DO PRIVATE( i, j, k )
798	DO m = 1, bc_h(l)%ns
799	i = bc_h(l)%i(m)
800	j = bc_h(l)%j(m)
801	k = bc_h(l)%k(m)
802	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc_p(k,j,i)
803
804	ENDDO
805	ENDDO
806	ENDIF
807	ENDDO ! end lsp loop
808
809	!-- Top boundary conditions for chemical species - Should this not be done for all species?
810	IF ( ibc_cs_t == 0 ) THEN
811	DO lsp = 1, nspec
812	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
813	ENDDO
814	ELSEIF ( ibc_cs_t == 1 ) THEN
815	DO lsp = 1, nspec
816	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
817	ENDDO
818	ELSEIF ( ibc_cs_t == 2 ) THEN
819	DO lsp = 1, nspec
820	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
821	ENDDO
822	ENDIF
823	!
824	CASE ( 'set_bc_lateral' )
825	!-- Lateral boundary conditions for chem species at inflow boundary
826	!-- are automatically set when chem_species concentration is
827	!-- initialized. The initially set value at the inflow boundary is not
828	!-- touched during time integration, hence, this boundary value remains
829	!-- at a constant value, which is the concentration that flows into the
830	!-- domain.
831	!-- Lateral boundary conditions for chem species at outflow boundary
832
833	IF ( bc_radiation_s ) THEN
834	DO lsp = 1, nspec
835	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
836	ENDDO
837	ELSEIF ( bc_radiation_n ) THEN
838	DO lsp = 1, nspec
839	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
840	ENDDO
841	ELSEIF ( bc_radiation_l ) THEN
842	DO lsp = 1, nspec
843	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
844	ENDDO
845	ELSEIF ( bc_radiation_r ) THEN
846	DO lsp = 1, nspec
847	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
848	ENDDO
849	ENDIF
850
851	END SELECT
852
853	END SUBROUTINE chem_boundary_conds
854
855	!
856	!------------------------------------------------------------------------------!
857	! Description:
858	! ------------
859	!> Boundary conditions for prognostic variables in chemistry: decycling in the
860	!> x-direction
861	!-----------------------------------------------------------------------------
862	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
863
864	USE pegrid, &
865	ONLY: myid
866
867	IMPLICIT NONE
868	INTEGER(iwp) :: boundary !<
869	INTEGER(iwp) :: ee !<
870	INTEGER(iwp) :: copied !<
871	INTEGER(iwp) :: i !<
872	INTEGER(iwp) :: j !<
873	INTEGER(iwp) :: k !<
874	INTEGER(iwp) :: ss !<
875	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
876	REAL(wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: cs_3d
877	REAL(wp) :: flag !< flag to mask topography grid points
878
879	flag = 0.0_wp
880
881
882	!-- Left and right boundaries
883	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
884
885	DO boundary = 1, 2
886
887	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
888	!
889	!-- Initial profile is copied to ghost and first three layers
890	ss = 1
891	ee = 0
892	IF ( boundary == 1 .AND. nxl == 0 ) THEN
893	ss = nxlg
894	ee = nxl+2
895	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
896	ss = nxr-2
897	ee = nxrg
898	ENDIF
899
900	DO i = ss, ee
901	DO j = nysg, nyng
902	DO k = nzb+1, nzt
903	flag = MERGE( 1.0_wp, 0.0_wp, &
904	BTEST( wall_flags_0(k,j,i), 0 ) )
905	cs_3d(k,j,i) = cs_pr_init(k) * flag
906	ENDDO
907	ENDDO
908	ENDDO
909
910	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
911	!
912	!-- The value at the boundary is copied to the ghost layers to simulate
913	!-- an outlet with zero gradient
914	ss = 1
915	ee = 0
916	IF ( boundary == 1 .AND. nxl == 0 ) THEN
917	ss = nxlg
918	ee = nxl-1
919	copied = nxl
920	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
921	ss = nxr+1
922	ee = nxrg
923	copied = nxr
924	ENDIF
925
926	DO i = ss, ee
927	DO j = nysg, nyng
928	DO k = nzb+1, nzt
929	flag = MERGE( 1.0_wp, 0.0_wp, &
930	BTEST( wall_flags_0(k,j,i), 0 ) )
931	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
932	ENDDO
933	ENDDO
934	ENDDO
935
936	ELSE
937	WRITE(message_string,*) &
938	'unknown decycling method: decycle_method (', &
939	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
940	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
941	1, 2, 0, 6, 0 )
942	ENDIF
943	ENDDO
944	ENDIF
945
946
947	!-- South and north boundaries
948	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
949
950	DO boundary = 3, 4
951
952	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
953	!
954	!-- Initial profile is copied to ghost and first three layers
955	ss = 1
956	ee = 0
957	IF ( boundary == 3 .AND. nys == 0 ) THEN
958	ss = nysg
959	ee = nys+2
960	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
961	ss = nyn-2
962	ee = nyng
963	ENDIF
964
965	DO i = nxlg, nxrg
966	DO j = ss, ee
967	DO k = nzb+1, nzt
968	flag = MERGE( 1.0_wp, 0.0_wp, &
969	BTEST( wall_flags_0(k,j,i), 0 ) )
970	cs_3d(k,j,i) = cs_pr_init(k) * flag
971	ENDDO
972	ENDDO
973	ENDDO
974
975
976	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
977	!
978	!-- The value at the boundary is copied to the ghost layers to simulate
979	!-- an outlet with zero gradient
980	ss = 1
981	ee = 0
982	IF ( boundary == 3 .AND. nys == 0 ) THEN
983	ss = nysg
984	ee = nys-1
985	copied = nys
986	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
987	ss = nyn+1
988	ee = nyng
989	copied = nyn
990	ENDIF
991
992	DO i = nxlg, nxrg
993	DO j = ss, ee
994	DO k = nzb+1, nzt
995	flag = MERGE( 1.0_wp, 0.0_wp, &
996	BTEST( wall_flags_0(k,j,i), 0 ) )
997	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
998	ENDDO
999	ENDDO
1000	ENDDO
1001
1002	ELSE
1003	WRITE(message_string,*) &
1004	'unknown decycling method: decycle_method (', &
1005	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1006	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
1007	1, 2, 0, 6, 0 )
1008	ENDIF
1009	ENDDO
1010	ENDIF
1011	END SUBROUTINE chem_boundary_conds_decycle
1012	!
1013	!------------------------------------------------------------------------------!
1014	!
1015	! Description:
1016	! ------------
1017	!> Subroutine for checking data output for chemical species
1018	!------------------------------------------------------------------------------!
1019
1020	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1021
1022
1023	USE control_parameters, &
1024	ONLY: data_output, message_string
1025
1026	IMPLICIT NONE
1027
1028	CHARACTER (LEN=*) :: unit !<
1029	CHARACTER (LEN=*) :: var !<
1030
1031	INTEGER(iwp) :: i
1032	INTEGER(iwp) :: lsp
1033	INTEGER(iwp) :: ilen
1034	INTEGER(iwp) :: k
1035
1036	CHARACTER(len=16) :: spec_name
1037
1038	unit = 'illegal'
1039
1040	spec_name = TRIM(var(4:)) !< var 1:3 is 'kc_' or 'em_'.
1041
1042	IF ( TRIM(var(1:3)) == 'em_' ) THEN
1043	DO lsp=1,nspec
1044	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN
1045	unit = 'mol m-2 s-1'
1046	ENDIF
1047	!
1048	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1049	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1050	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1051	IF (spec_name(1:2) == 'PM') THEN
1052	unit = 'kg m-2 s-1'
1053	ENDIF
1054	ENDDO
1055
1056	ELSE
1057
1058	DO lsp=1,nspec
1059	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN
1060	unit = 'ppm'
1061	ENDIF
1062	!
1063	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1064	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1065	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1066	IF (spec_name(1:2) == 'PM') THEN
1067	unit = 'kg m-3'
1068	ENDIF
1069	ENDDO
1070
1071	DO lsp=1,nphot
1072	IF (TRIM(spec_name) == TRIM(phot_frequen(lsp)%name)) THEN
1073	unit = 'sec-1'
1074	ENDIF
1075	ENDDO
1076	ENDIF
1077
1078
1079	RETURN
1080	END SUBROUTINE chem_check_data_output
1081	!
1082	!------------------------------------------------------------------------------!
1083	!
1084	! Description:
1085	! ------------
1086	!> Subroutine for checking data output of profiles for chemistry model
1087	!------------------------------------------------------------------------------!
1088
1089	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1090
1091	USE arrays_3d
1092	USE control_parameters, &
1093	ONLY: air_chemistry, data_output_pr, message_string
1094	USE indices
1095	USE profil_parameter
1096	USE statistics
1097
1098
1099	IMPLICIT NONE
1100
1101	CHARACTER (LEN=*) :: unit !<
1102	CHARACTER (LEN=*) :: variable !<
1103	CHARACTER (LEN=*) :: dopr_unit
1104	CHARACTER(len=16) :: spec_name
1105
1106	INTEGER(iwp) :: var_count, lsp !<
1107
1108
1109	spec_name = TRIM(variable(4:))
1110
1111	IF ( .NOT. air_chemistry ) THEN
1112	message_string = 'data_output_pr = ' // &
1113	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1114	'lemented for air_chemistry = .FALSE.'
1115	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1116
1117	ELSE
1118	DO lsp = 1, nspec
1119	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1120	cs_pr_count = cs_pr_count+1
1121	cs_pr_index(cs_pr_count) = lsp
1122	dopr_index(var_count) = pr_palm+cs_pr_count
1123	dopr_unit = 'ppm'
1124	IF (spec_name(1:2) == 'PM') THEN
1125	dopr_unit = 'kg m-3'
1126	ENDIF
1127	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1128	unit = dopr_unit
1129	ENDIF
1130	ENDDO
1131	ENDIF
1132
1133	END SUBROUTINE chem_check_data_output_pr
1134
1135	!
1136	!------------------------------------------------------------------------------!
1137	! Description:
1138	! ------------
1139	!> Check parameters routine for chemistry_model_mod
1140	!------------------------------------------------------------------------------!
1141	SUBROUTINE chem_check_parameters
1142
1143	IMPLICIT NONE
1144
1145	LOGICAL :: found
1146	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1147	INTEGER (iwp) :: lsp !< running index for chem spcs.
1148	CHARACTER (LEN=30) :: cs_mech,a1,b1,string
1149
1150
1151	OPEN (10,FILE="chem_gasphase_mod.f90") !get the chem_mechanism name from the file.
1152	READ (10, 100) a1,b1,string
1153	cs_mech = trim(string(16:))
1154	100 FORMAT(a)
1155	CLOSE(10)
1156
1157	!
1158	!-- check for chemical reactions status
1159	IF ( chem_gasphase_on ) THEN
1160	message_string = 'Chemical reactions: ON'
1161	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1162	ELSEIF ( .not. (chem_gasphase_on) ) THEN
1163	message_string = 'Chemical reactions: OFF'
1164	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1165	ENDIF
1166
1167	!-- check for chemistry time-step
1168	IF ( call_chem_at_all_substeps ) THEN
1169	message_string = 'Chemistry is calculated at all meteorology time-step'
1170	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1171	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1172	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1173	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1174	ENDIF
1175
1176	!-- check for photolysis scheme
1177	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1178	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1179	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1180	ENDIF
1181
1182	!-- check for decycling of chem species
1183	IF ( (.not. any(decycle_method == 'neumann') ) .AND. (.not. any(decycle_method == 'dirichlet') ) ) THEN
1184	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1185	// 'dirichlet &available for decycling chemical species '
1186	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1187	ENDIF
1188	!-- check for chemical mechanism used
1189	IF (chem_mechanism /= trim(cs_mech) ) THEN
1190	message_string = 'Incorrect chemical mechanism selected, please check spelling and/or chem_gasphase_mod'
1191	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1192	ENDIF
1193
1194
1195	!---------------------
1196	!-- chem_check_parameters is called before the array chem_species is allocated!
1197	!-- temporary switch of this part of the check
1198	! RETURN !bK commented
1199	CALL chem_init_internal
1200	!---------------------
1201
1202	!-- check for initial chem species input
1203	lsp_usr = 1
1204	lsp = 1
1205	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1206	found = .FALSE.
1207	DO lsp = 1, nvar
1208	IF ( TRIM(cs_name (lsp_usr)) == TRIM(chem_species(lsp)%name) ) THEN
1209	found = .TRUE.
1210	EXIT
1211	ENDIF
1212	ENDDO
1213	IF ( .not. found ) THEN
1214	message_string = 'Unused/incorrect input for initial surface value: ' // TRIM(cs_name(lsp_usr))
1215	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1216	ENDIF
1217	lsp_usr = lsp_usr + 1
1218	ENDDO
1219
1220	!-- check for surface emission flux chem species
1221
1222	lsp_usr = 1
1223	lsp = 1
1224	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1225	found = .FALSE.
1226	DO lsp = 1, nvar
1227	IF ( TRIM(surface_csflux_name (lsp_usr)) == TRIM(chem_species(lsp)%name) ) THEN
1228	found = .TRUE.
1229	EXIT
1230	ENDIF
1231	ENDDO
1232	IF ( .not. found ) THEN
1233	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1234	// TRIM(surface_csflux_name(lsp_usr))
1235	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1236	ENDIF
1237	lsp_usr = lsp_usr + 1
1238	ENDDO
1239
1240	END SUBROUTINE chem_check_parameters
1241
1242	!
1243	!------------------------------------------------------------------------------!
1244	!
1245	! Description:
1246	! ------------
1247	!> Subroutine defining 2D output variables for chemical species
1248	!> @todo: Remove "mode" from argument list, not used.
1249	!------------------------------------------------------------------------------!
1250
1251	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1252	two_d, nzb_do, nzt_do, fill_value )
1253
1254	USE indices
1255
1256	USE kinds
1257
1258	USE pegrid, &
1259	ONLY: myid, threads_per_task
1260
1261	IMPLICIT NONE
1262
1263	CHARACTER (LEN=*) :: grid !<
1264	CHARACTER (LEN=*) :: mode !<
1265	CHARACTER (LEN=*) :: variable !<
1266	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1267	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1268	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1269	LOGICAL :: found !<
1270	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1271	REAL(wp) :: fill_value
1272	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1273
1274	!
1275	!-- local variables.
1276	CHARACTER(len=16) :: spec_name
1277	INTEGER(iwp) :: lsp
1278	INTEGER(iwp) :: i !< grid index along x-direction
1279	INTEGER(iwp) :: j !< grid index along y-direction
1280	INTEGER(iwp) :: k !< grid index along z-direction
1281	INTEGER(iwp) :: m !< running index surface elements
1282	INTEGER(iwp) :: char_len !< length of a character string
1283	found = .FALSE.
1284	char_len = LEN_TRIM(variable)
1285
1286	spec_name = TRIM( variable(4:char_len-3) )
1287
1288	DO lsp=1,nspec
1289	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name) .AND. &
1290	( (variable(char_len-2:) == '_xy') .OR. &
1291	(variable(char_len-2:) == '_xz') .OR. &
1292	(variable(char_len-2:) == '_yz') ) ) THEN
1293	!
1294	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1295	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM(variable) // &
1296	! TRIM(chem_species(lsp)%name)
1297	IF (av == 0) THEN
1298	DO i = nxl, nxr
1299	DO j = nys, nyn
1300	DO k = nzb_do, nzt_do
1301	local_pf(i,j,k) = MERGE( &
1302	chem_species(lsp)%conc(k,j,i), &
1303	REAL( fill_value, KIND = wp ), &
1304	BTEST( wall_flags_0(k,j,i), 0 ) )
1305
1306
1307	ENDDO
1308	ENDDO
1309	ENDDO
1310
1311	ELSE
1312	DO i = nxl, nxr
1313	DO j = nys, nyn
1314	DO k = nzb_do, nzt_do
1315	local_pf(i,j,k) = MERGE( &
1316	chem_species(lsp)%conc_av(k,j,i), &
1317	REAL( fill_value, KIND = wp ), &
1318	BTEST( wall_flags_0(k,j,i), 0 ) )
1319	ENDDO
1320	ENDDO
1321	ENDDO
1322	ENDIF
1323	grid = 'zu'
1324	found = .TRUE.
1325	ENDIF
1326	ENDDO
1327
1328	RETURN
1329
1330	END SUBROUTINE chem_data_output_2d
1331
1332	!
1333	!------------------------------------------------------------------------------!
1334	!
1335	! Description:
1336	! ------------
1337	!> Subroutine defining 3D output variables for chemical species
1338	!------------------------------------------------------------------------------!
1339
1340	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1341
1342
1343	USE indices
1344
1345	USE kinds
1346
1347	USE surface_mod
1348
1349
1350	IMPLICIT NONE
1351
1352	CHARACTER (LEN=*) :: variable !<
1353	INTEGER(iwp) :: av !<
1354	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1355	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1356
1357	LOGICAL :: found !<
1358
1359	REAL(wp) :: fill_value !<
1360	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1361
1362
1363	!-- local variables
1364	CHARACTER(len=16) :: spec_name
1365	INTEGER(iwp) :: i
1366	INTEGER(iwp) :: j
1367	INTEGER(iwp) :: k
1368	INTEGER(iwp) :: m !< running indices for surfaces
1369	INTEGER(iwp) :: l
1370	INTEGER(iwp) :: lsp !< running index for chem spcs
1371
1372
1373	found = .FALSE.
1374	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1375	RETURN
1376	ENDIF
1377
1378	spec_name = TRIM(variable(4:))
1379
1380	IF ( variable(1:3) == 'em_' ) THEN
1381
1382	local_pf = 0.0_wp
1383
1384	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1385	IF ( TRIM(spec_name) == TRIM(chem_species(lsp)%name) ) THEN
1386	!
1387	!-- no average for now
1388	DO m = 1, surf_usm_h%ns
1389	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1390	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1391	ENDDO
1392	DO m = 1, surf_lsm_h%ns
1393	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1394	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1395	ENDDO
1396	DO l = 0, 3
1397	DO m = 1, surf_usm_v(l)%ns
1398	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1399	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)
1400	ENDDO
1401	DO m = 1, surf_lsm_v(l)%ns
1402	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1403	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)
1404	ENDDO
1405	ENDDO
1406	found = .TRUE.
1407	ENDIF
1408	ENDDO
1409	ELSE
1410	DO lsp=1,nspec
1411	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN
1412	!
1413	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1414	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM(variable) // &
1415	! TRIM(chem_species(lsp)%name)
1416	IF (av == 0) THEN
1417	DO i = nxl, nxr
1418	DO j = nys, nyn
1419	DO k = nzb_do, nzt_do
1420	local_pf(i,j,k) = MERGE( &
1421	chem_species(lsp)%conc(k,j,i), &
1422	REAL( fill_value, KIND = wp ), &
1423	BTEST( wall_flags_0(k,j,i), 0 ) )
1424	ENDDO
1425	ENDDO
1426	ENDDO
1427
1428	ELSE
1429	DO i = nxl, nxr
1430	DO j = nys, nyn
1431	DO k = nzb_do, nzt_do
1432	local_pf(i,j,k) = MERGE( &
1433	chem_species(lsp)%conc_av(k,j,i),&
1434	REAL( fill_value, KIND = wp ), &
1435	BTEST( wall_flags_0(k,j,i), 0 ) )
1436	ENDDO
1437	ENDDO
1438	ENDDO
1439	ENDIF
1440	found = .TRUE.
1441	ENDIF
1442	ENDDO
1443	ENDIF
1444
1445	RETURN
1446
1447	END SUBROUTINE chem_data_output_3d
1448	!
1449	!------------------------------------------------------------------------------!
1450	!
1451	! Description:
1452	! ------------
1453	!> Subroutine defining mask output variables for chemical species
1454	!------------------------------------------------------------------------------!
1455
1456	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf )
1457
1458	USE control_parameters
1459	USE indices
1460	USE kinds
1461	USE pegrid, &
1462	ONLY: myid, threads_per_task
1463	USE surface_mod, &
1464	ONLY: get_topography_top_index_ji
1465
1466	IMPLICIT NONE
1467
1468	CHARACTER(LEN=5) :: grid !< flag to distinquish between staggered grids
1469
1470	CHARACTER (LEN=*):: variable !<
1471	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1472	LOGICAL :: found !<
1473	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1474	local_pf !<
1475
1476
1477	!-- local variables.
1478	CHARACTER(len=16) :: spec_name
1479	INTEGER(iwp) :: lsp
1480	INTEGER(iwp) :: i !< grid index along x-direction
1481	INTEGER(iwp) :: j !< grid index along y-direction
1482	INTEGER(iwp) :: k !< grid index along z-direction
1483	INTEGER(iwp) :: topo_top_ind !< k index of highest horizontal surface
1484
1485	found = .TRUE.
1486	grid = 's'
1487
1488	spec_name = TRIM( variable(4:) )
1489
1490	DO lsp=1,nspec
1491	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name) ) THEN
1492	!
1493	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1494	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM(variable) // &
1495	! TRIM(chem_species(lsp)%name)
1496	IF (av == 0) THEN
1497	IF ( .NOT. mask_surface(mid) ) THEN
1498
1499	DO i = 1, mask_size_l(mid,1)
1500	DO j = 1, mask_size_l(mid,2)
1501	DO k = 1, mask_size(mid,3)
1502	local_pf(i,j,k) = chem_species(lsp)%conc( &
1503	mask_k(mid,k), &
1504	mask_j(mid,j), &
1505	mask_i(mid,i) )
1506	ENDDO
1507	ENDDO
1508	ENDDO
1509
1510	ELSE
1511	!
1512	!-- Terrain-following masked output
1513	DO i = 1, mask_size_l(mid,1)
1514	DO j = 1, mask_size_l(mid,2)
1515	!
1516	!-- Get k index of highest horizontal surface
1517	topo_top_ind = get_topography_top_index_ji( &
1518	mask_j(mid,j), &
1519	mask_i(mid,i), &
1520	grid )
1521	!
1522	!-- Save output array
1523	DO k = 1, mask_size_l(mid,3)
1524	local_pf(i,j,k) = chem_species(lsp)%conc( &
1525	MIN( topo_top_ind+mask_k(mid,k), &
1526	nzt+1 ), &
1527	mask_j(mid,j), &
1528	mask_i(mid,i) )
1529	ENDDO
1530	ENDDO
1531	ENDDO
1532
1533	ENDIF
1534	ELSE
1535	IF ( .NOT. mask_surface(mid) ) THEN
1536
1537	DO i = 1, mask_size_l(mid,1)
1538	DO j = 1, mask_size_l(mid,2)
1539	DO k = 1, mask_size_l(mid,3)
1540	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1541	mask_k(mid,k), &
1542	mask_j(mid,j), &
1543	mask_i(mid,i) )
1544	ENDDO
1545	ENDDO
1546	ENDDO
1547
1548	ELSE
1549	!
1550	!-- Terrain-following masked output
1551	DO i = 1, mask_size_l(mid,1)
1552	DO j = 1, mask_size_l(mid,2)
1553	!
1554	!-- Get k index of highest horizontal surface
1555	topo_top_ind = get_topography_top_index_ji( &
1556	mask_j(mid,j), &
1557	mask_i(mid,i), &
1558	grid )
1559	!
1560	!-- Save output array
1561	DO k = 1, mask_size_l(mid,3)
1562	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1563	MIN( topo_top_ind+mask_k(mid,k), &
1564	nzt+1 ), &
1565	mask_j(mid,j), &
1566	mask_i(mid,i) )
1567	ENDDO
1568	ENDDO
1569	ENDDO
1570
1571	ENDIF
1572
1573
1574	ENDIF
1575	found = .FALSE.
1576	ENDIF
1577	ENDDO
1578
1579	RETURN
1580
1581	END SUBROUTINE chem_data_output_mask
1582
1583	!
1584	!------------------------------------------------------------------------------!
1585	!
1586	! Description:
1587	! ------------
1588	!> Subroutine defining appropriate grid for netcdf variables.
1589	!> It is called out from subroutine netcdf.
1590	!------------------------------------------------------------------------------!
1591	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1592
1593	IMPLICIT NONE
1594
1595	CHARACTER (LEN=*), INTENT(IN) :: var !<
1596	LOGICAL, INTENT(OUT) :: found !<
1597	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1598	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1599	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1600
1601	found = .TRUE.
1602
1603	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1604	grid_x = 'x'
1605	grid_y = 'y'
1606	grid_z = 'zu'
1607	ELSE
1608	found = .FALSE.
1609	grid_x = 'none'
1610	grid_y = 'none'
1611	grid_z = 'none'
1612	ENDIF
1613
1614
1615	END SUBROUTINE chem_define_netcdf_grid
1616	!
1617	!------------------------------------------------------------------------------!
1618	!
1619	! Description:
1620	! ------------
1621	!> Subroutine defining header output for chemistry model
1622	!------------------------------------------------------------------------------!
1623	SUBROUTINE chem_header( io )
1624
1625	IMPLICIT NONE
1626
1627	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1628	INTEGER(iwp) :: lsp !< running index for chem spcs
1629	INTEGER(iwp) :: cs_fixed
1630	CHARACTER (LEN=80) :: docsflux_chr
1631	CHARACTER (LEN=80) :: docsinit_chr
1632	CHARACTER (LEN=30) :: cs_mech,a1,b1,string
1633
1634	!
1635	OPEN (10,FILE="chem_gasphase_mod.f90") !get the chem_mechanism name from the file.
1636	READ (10, 100) a1,b1,string
1637	cs_mech = trim(string(16:))
1638	100 FORMAT(a)
1639	CLOSE(10)
1640
1641	!-- Write chemistry model header
1642	WRITE( io, 1 )
1643
1644	!-- Gasphase reaction status
1645	IF ( chem_gasphase_on ) THEN
1646	WRITE( io, 2 )
1647	ELSE
1648	WRITE( io, 3 )
1649	ENDIF
1650
1651	!
1652	!-- Chemistry time-step
1653	WRITE ( io, 4 ) cs_time_step
1654
1655	!-- Emission mode info
1656	IF ( mode_emis == "DEFAULT" ) THEN
1657	WRITE( io, 5 )
1658	ELSEIF ( mode_emis == "PARAMETERIZED" ) THEN
1659	WRITE( io, 6 )
1660	ELSEIF ( mode_emis == "PRE-PROCESSED" ) THEN
1661	WRITE( io, 7 )
1662	ENDIF
1663
1664	!-- Photolysis scheme info
1665	IF ( photolysis_scheme == "simple" ) THEN
1666	WRITE( io, 8 )
1667	ELSEIF (photolysis_scheme == "constant" ) THEN
1668	WRITE( io, 9 )
1669	ENDIF
1670
1671	!-- Emission flux info
1672	lsp = 1
1673	docsflux_chr ='Chemical species for surface emission flux: '
1674	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1675	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1676	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1677	WRITE ( io, 10 ) docsflux_chr
1678	docsflux_chr = ' '
1679	ENDIF
1680	lsp = lsp + 1
1681	ENDDO
1682
1683	IF ( docsflux_chr /= '' ) THEN
1684	WRITE ( io, 10 ) docsflux_chr
1685	ENDIF
1686
1687
1688	!-- initializatoin of Surface and profile chemical species
1689
1690	lsp = 1
1691	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1692	DO WHILE ( cs_name(lsp) /= 'novalue' )
1693	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1694	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1695	WRITE ( io, 11 ) docsinit_chr
1696	docsinit_chr = ' '
1697	ENDIF
1698	lsp = lsp + 1
1699	ENDDO
1700
1701	IF ( docsinit_chr /= '' ) THEN
1702	WRITE ( io, 11 ) docsinit_chr
1703	ENDIF
1704
1705	!-- number of variable and fix chemical species and number of reactions
1706	cs_fixed = nspec - nvar
1707
1708	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1709	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1710	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1711	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1712
1713
1714	1 FORMAT (//' Chemistry model information:'/ &
1715	' ----------------------------'/)
1716	2 FORMAT (' --> Chemical reactions are turned on')
1717	3 FORMAT (' --> Chemical reactions are turned off')
1718	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1719	5 FORMAT (' --> Emission mode = DEFAULT ')
1720	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1721	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1722	8 FORMAT (' --> Photolysis scheme used = simple ')
1723	9 FORMAT (' --> Photolysis scheme used = constant ')
1724	10 FORMAT (/' ',A)
1725	11 FORMAT (/' ',A)
1726	!
1727	!
1728	END SUBROUTINE chem_header
1729
1730	!
1731	!------------------------------------------------------------------------------!
1732	!
1733	! Description:
1734	! ------------
1735	!> Subroutine initializating chemistry_model_mod specific arrays
1736	!------------------------------------------------------------------------------!
1737	SUBROUTINE chem_init_arrays
1738
1739	!-- Please use this place to allocate required arrays
1740
1741	END SUBROUTINE chem_init_arrays
1742
1743	!
1744	!------------------------------------------------------------------------------!
1745	!
1746	! Description:
1747	! ------------
1748	!> Subroutine initializating chemistry_model_mod
1749	!------------------------------------------------------------------------------!
1750	SUBROUTINE chem_init
1751
1752	USE chem_emissions_mod, &
1753	ONLY: chem_emissions_init
1754
1755	USE netcdf_data_input_mod, &
1756	ONLY: init_3d
1757
1758	IMPLICIT NONE
1759
1760	INTEGER(iwp) :: i !< running index x dimension
1761	INTEGER(iwp) :: j !< running index y dimension
1762	INTEGER(iwp) :: n !< running index for chemical species
1763
1764	IF ( do_emis ) CALL chem_emissions_init
1765	!
1766	!-- Chemistry variables will be initialized if availabe from dynamic
1767	!-- input file. Note, it is possible to initialize only part of the chemistry
1768	!-- variables from dynamic input.
1769	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1770	DO n = 1, nspec
1771	IF ( init_3d%from_file_chem(n) ) THEN
1772	DO i = nxlg, nxrg
1773	DO j = nysg, nyng
1774	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1775	ENDDO
1776	ENDDO
1777	ENDIF
1778	ENDDO
1779	ENDIF
1780
1781
1782	END SUBROUTINE chem_init
1783
1784	!
1785	!------------------------------------------------------------------------------!
1786	!
1787	! Description:
1788	! ------------
1789	!> Subroutine initializating chemistry_model_mod
1790	!> internal workaround for chem_species dependency in chem_check_parameters
1791	!------------------------------------------------------------------------------!
1792	SUBROUTINE chem_init_internal
1793
1794	USE control_parameters, &
1795	ONLY: message_string, io_blocks, io_group, turbulent_inflow
1796	USE arrays_3d, &
1797	ONLY: mean_inflow_profiles
1798	USE pegrid
1799
1800	USE netcdf_data_input_mod, &
1801	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
1802	netcdf_data_input_chemistry_data
1803
1804	IMPLICIT NONE
1805
1806	!
1807	!-- Local variables
1808	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1809	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1810	INTEGER(iwp) :: lsp !< running index for chem spcs
1811	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1812
1813	IF ( do_emis ) THEN
1814	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
1815	ENDIF
1816	!
1817	!-- Allocate memory for chemical species
1818	ALLOCATE( chem_species(nspec) )
1819	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1820	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1821	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1822	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1823	ALLOCATE( phot_frequen(nphot) )
1824	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1825	ALLOCATE( bc_cs_t_val(nspec) )
1826	!
1827	!-- Initialize arrays
1828	spec_conc_1 (:,:,:,:) = 0.0_wp
1829	spec_conc_2 (:,:,:,:) = 0.0_wp
1830	spec_conc_3 (:,:,:,:) = 0.0_wp
1831	spec_conc_av(:,:,:,:) = 0.0_wp
1832
1833
1834	DO lsp = 1, nspec
1835	chem_species(lsp)%name = spc_names(lsp)
1836
1837	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1838	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1839	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1840	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1841
1842	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1843	chem_species(lsp)%cssws_av = 0.0_wp
1844	!
1845	!-- The following block can be useful when emission module is not applied. &
1846	!-- if emission module is applied the following block will be overwritten.
1847	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1848	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1849	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1850	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1851	chem_species(lsp)%flux_s_cs = 0.0_wp
1852	chem_species(lsp)%flux_l_cs = 0.0_wp
1853	chem_species(lsp)%diss_s_cs = 0.0_wp
1854	chem_species(lsp)%diss_l_cs = 0.0_wp
1855	!
1856	!-- Allocate memory for initial concentration profiles
1857	!-- (concentration values come from namelist)
1858	!-- (@todo (FK): Because of this, chem_init is called in palm before
1859	!-- check_parameters, since conc_pr_init is used there.
1860	!-- We have to find another solution since chem_init should
1861	!-- eventually be called from init_3d_model!!)
1862	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1863	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1864
1865	ENDDO
1866
1867	!
1868	!-- Initial concentration of profiles is prescribed by parameters cs_profile
1869	!-- and cs_heights in the namelist &chemistry_parameters
1870	CALL chem_init_profiles
1871	!
1872	!-- In case there is dynamic input file, create a list of names for chemistry
1873	!-- initial input files. Also, initialize array that indicates whether the
1874	!-- respective variable is on file or not.
1875	IF ( input_pids_dynamic ) THEN
1876	ALLOCATE( init_3d%var_names_chem(1:nspec) )
1877	ALLOCATE( init_3d%from_file_chem(1:nspec) )
1878	init_3d%from_file_chem(:) = .FALSE.
1879
1880	DO lsp = 1, nspec
1881	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
1882	ENDDO
1883	ENDIF
1884
1885
1886
1887	!
1888	!-- Initialize model variables
1889	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
1890	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
1891
1892
1893	!-- First model run of a possible job queue.
1894	!-- Initial profiles of the variables must be computed.
1895	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
1896	CALL location_message( 'initializing with 1D chemistry model profiles', .FALSE. )
1897	!
1898	!-- Transfer initial profiles to the arrays of the 3D model
1899	DO lsp = 1, nspec
1900	DO i = nxlg, nxrg
1901	DO j = nysg, nyng
1902	DO lpr_lev = 1, nz + 1
1903	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
1904	ENDDO
1905	ENDDO
1906	ENDDO
1907	ENDDO
1908
1909	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
1910	THEN
1911	CALL location_message( 'initializing with constant chemistry profiles', .FALSE. )
1912
1913	DO lsp = 1, nspec
1914	DO i = nxlg, nxrg
1915	DO j = nysg, nyng
1916	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
1917	ENDDO
1918	ENDDO
1919	ENDDO
1920
1921	ENDIF
1922
1923	!
1924	!-- If required, change the surface chem spcs at the start of the 3D run
1925	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
1926	DO lsp = 1, nspec
1927	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
1928	cs_surface_initial_change(lsp)
1929	ENDDO
1930	ENDIF
1931	!
1932	!-- Initiale old and new time levels.
1933	DO lsp = 1, nvar
1934	chem_species(lsp)%tconc_m = 0.0_wp
1935	chem_species(lsp)%conc_p = chem_species(lsp)%conc
1936	ENDDO
1937
1938	ENDIF
1939
1940
1941
1942	!--- new code add above this line
1943	DO lsp = 1, nphot
1944	phot_frequen(lsp)%name = phot_names(lsp)
1945	!
1946	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1947	! IF( myid == 0 ) THEN
1948	! WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM(phot_names(lsp))
1949	! ENDIF
1950	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
1951	ENDDO
1952
1953	! CALL photolysis_init ! probably also required for restart
1954
1955	RETURN
1956
1957	END SUBROUTINE chem_init_internal
1958
1959	!
1960	!------------------------------------------------------------------------------!
1961	!
1962	! Description:
1963	! ------------
1964	!> Subroutine defining initial vertical profiles of chemical species (given by
1965	!> namelist parameters chem_profiles and chem_heights) --> which should work
1966	!> analogue to parameters u_profile, v_profile and uv_heights)
1967	!------------------------------------------------------------------------------!
1968	SUBROUTINE chem_init_profiles !< SUBROUTINE is called from chem_init in case of
1969	!< TRIM( initializing_actions ) /= 'read_restart_data'
1970	!< We still need to see what has to be done in case of restart run
1971	USE chem_modules
1972
1973	IMPLICIT NONE
1974
1975	!-- Local variables
1976	INTEGER :: lsp !< running index for number of species in derived data type species_def
1977	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
1978	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
1979	INTEGER :: npr_lev !< the next available profile lev
1980
1981	!-----------------
1982	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
1983	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
1984	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
1985	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
1986	!-- "cs_surface".
1987	!
1988	IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
1989	lsp_usr = 1
1990	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
1991	DO lsp = 1, nspec !
1992	!-- create initial profile (conc_pr_init) for each chemical species
1993	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
1994	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
1995	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
1996	DO lpr_lev = 0, nzt+1
1997	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
1998	ENDDO
1999	ELSE
2000	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2001	message_string = 'The surface value of cs_heights must be 0.0'
2002	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2003	ENDIF
2004
2005	use_prescribed_profile_data = .TRUE.
2006
2007	npr_lev = 1
2008	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2009	DO lpr_lev = 1, nz+1
2010	IF ( npr_lev < 100 ) THEN
2011	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2012	npr_lev = npr_lev + 1
2013	IF ( npr_lev == 100 ) THEN
2014	message_string = 'number of chem spcs exceeding the limit'
2015	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2016	EXIT
2017	ENDIF
2018	ENDDO
2019	ENDIF
2020	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr, npr_lev + 1) /= 9999999.9_wp ) THEN
2021	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2022	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2023	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
2024	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2025	ELSE
2026	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2027	ENDIF
2028	ENDDO
2029	ENDIF
2030	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2031	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
2032	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2033	ENDIF
2034	ENDDO
2035	lsp_usr = lsp_usr + 1
2036	ENDDO
2037	ENDIF
2038
2039	END SUBROUTINE chem_init_profiles
2040	!
2041	!------------------------------------------------------------------------------!
2042	!
2043	! Description:
2044	! ------------
2045	!> Subroutine to integrate chemical species in the given chemical mechanism
2046	!------------------------------------------------------------------------------!
2047
2048	SUBROUTINE chem_integrate_ij( i, j )
2049
2050	USE statistics, &
2051	ONLY: weight_pres
2052
2053	USE control_parameters, &
2054	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2055
2056	IMPLICIT NONE
2057
2058	INTEGER,INTENT(IN) :: i
2059	INTEGER,INTENT(IN) :: j
2060
2061	!-- local variables
2062	INTEGER(iwp) :: lsp !< running index for chem spcs.
2063	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2064	INTEGER :: k
2065	INTEGER :: m
2066	INTEGER :: istatf
2067	INTEGER, DIMENSION(20) :: istatus
2068	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2069	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2070	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2071	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2072	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2073	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2074	!< molecules cm^{-3} and ppm
2075
2076	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2077	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2078
2079	REAL(wp) :: conv !< conversion factor
2080	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2081	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2082	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2083	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2084	REAL(wp), PARAMETER :: pref_i = 1._wp / 100000.0_wp !< inverse reference pressure (1/Pa)
2085	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2086	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2087	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2088	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2089
2090	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2091
2092
2093	REAL(kind=wp) :: dt_chem
2094
2095	!
2096	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2097	IF (chem_gasphase_on) THEN
2098	nacc = 0
2099	nrej = 0
2100
2101	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2102	!
2103	!-- ppm to molecules/cm**3
2104	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp * hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2105	conv = ppm2fr * xna / vmolcm
2106	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2107	tmp_fact_i = 1.0_wp/tmp_fact
2108
2109	IF ( humidity ) THEN
2110	IF ( bulk_cloud_model ) THEN
2111	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2112	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2113	ELSE
2114	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2115	ENDIF
2116	ELSE
2117	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if water vapor is not computed
2118	ENDIF
2119
2120	DO lsp = 1,nspec
2121	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2122	ENDDO
2123
2124	DO lph = 1,nphot
2125	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2126	ENDDO
2127	!
2128	!-- todo: remove (kanani)
2129	! IF(myid == 0 .AND. chem_debug0 ) THEN
2130	! IF (i == 10 .AND. j == 10) WRITE(0,*) 'begin chemics step ',dt_3d
2131	! ENDIF
2132
2133	!-- Compute length of time step
2134	IF ( call_chem_at_all_substeps ) THEN
2135	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2136	ELSE
2137	dt_chem = dt_3d
2138	ENDIF
2139
2140	cs_time_step = dt_chem
2141
2142	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
2143	IF( time_since_reference_point <= 2*dt_3d) THEN
2144	rcntrl_local = 0
2145	ELSE
2146	rcntrl_local = rcntrl
2147	ENDIF
2148	ELSE
2149	rcntrl_local = 0
2150	END IF
2151
2152	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2153	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2154
2155	DO lsp = 1,nspec
2156	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2157	ENDDO
2158
2159
2160	ENDIF
2161
2162	RETURN
2163	END SUBROUTINE chem_integrate_ij
2164	!
2165	!------------------------------------------------------------------------------!
2166	!
2167	! Description:
2168	! ------------
2169	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2170	!------------------------------------------------------------------------------!
2171	SUBROUTINE chem_parin
2172
2173	USE chem_modules
2174	USE control_parameters
2175
2176	USE kinds
2177	USE pegrid
2178	USE statistics
2179
2180	IMPLICIT NONE
2181
2182	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2183	CHARACTER (LEN=3) :: cs_prefix
2184
2185	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2186	INTEGER(iwp) :: i !<
2187	INTEGER(iwp) :: j !<
2188	INTEGER(iwp) :: max_pr_cs_tmp !<
2189
2190
2191	NAMELIST /chemistry_parameters/ bc_cs_b, &
2192	bc_cs_t, &
2193	call_chem_at_all_substeps, &
2194	chem_debug0, &
2195	chem_debug1, &
2196	chem_debug2, &
2197	chem_gasphase_on, &
2198	chem_mechanism, &
2199	cs_heights, &
2200	cs_name, &
2201	cs_profile, &
2202	cs_surface, &
2203	decycle_chem_lr, &
2204	decycle_chem_ns, &
2205	decycle_method, &
2206	do_depo, &
2207	emiss_factor_main, &
2208	emiss_factor_side, &
2209	icntrl, &
2210	main_street_id, &
2211	max_street_id, &
2212	my_steps, &
2213	nest_chemistry, &
2214	rcntrl, &
2215	side_street_id, &
2216	photolysis_scheme, &
2217	wall_csflux, &
2218	cs_vertical_gradient, &
2219	top_csflux, &
2220	surface_csflux, &
2221	surface_csflux_name, &
2222	cs_surface_initial_change, &
2223	cs_vertical_gradient_level, &
2224	! namelist parameters for emissions
2225	mode_emis, &
2226	time_fac_type, &
2227	daytype_mdh, &
2228	do_emis
2229
2230	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2231	!-- so this way we could prescribe a specific flux value for each species
2232	!> chemistry_parameters for initial profiles
2233	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2234	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2235	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2236	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2237	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2238	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2239
2240	!
2241	!-- Read chem namelist
2242
2243	INTEGER :: ier
2244	CHARACTER(LEN=64) :: text
2245	CHARACTER(LEN=8) :: solver_type
2246
2247	icntrl = 0
2248	rcntrl = 0.0_wp
2249	my_steps = 0.0_wp
2250	photolysis_scheme = 'simple'
2251	atol = 1.0_wp
2252	rtol = 0.01_wp
2253	!
2254	!-- Try to find chemistry package
2255	REWIND ( 11 )
2256	line = ' '
2257	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2258	READ ( 11, '(A)', END=20 ) line
2259	ENDDO
2260	BACKSPACE ( 11 )
2261	!
2262	!-- Read chemistry namelist
2263	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2264	!
2265	!-- Enable chemistry model
2266	air_chemistry = .TRUE.
2267	GOTO 20
2268
2269	10 BACKSPACE( 11 )
2270	READ( 11 , '(A)') line
2271	CALL parin_fail_message( 'chemistry_parameters', line )
2272
2273	20 CONTINUE
2274
2275	!
2276	!-- check for emission mode for chem species
2277	IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2278	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2279	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2280	ENDIF
2281
2282	t_steps = my_steps
2283
2284	!-- Determine the number of user-defined profiles and append them to the
2285	!-- standard data output (data_output_pr)
2286	max_pr_cs_tmp = 0
2287	i = 1
2288
2289	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2290	IF ( TRIM( data_output_pr(i)(1:3)) == 'kc_' ) THEN
2291	max_pr_cs_tmp = max_pr_cs_tmp+1
2292	ENDIF
2293	i = i +1
2294	ENDDO
2295
2296	IF ( max_pr_cs_tmp > 0 ) THEN
2297	cs_pr_namelist_found = .TRUE.
2298	max_pr_cs = max_pr_cs_tmp
2299	ENDIF
2300
2301	! Set Solver Type
2302	IF(icntrl(3) == 0) THEN
2303	solver_type = 'rodas3' !Default
2304	ELSE IF(icntrl(3) == 1) THEN
2305	solver_type = 'ros2'
2306	ELSE IF(icntrl(3) == 2) THEN
2307	solver_type = 'ros3'
2308	ELSE IF(icntrl(3) == 3) THEN
2309	solver_type = 'ro4'
2310	ELSE IF(icntrl(3) == 4) THEN
2311	solver_type = 'rodas3'
2312	ELSE IF(icntrl(3) == 5) THEN
2313	solver_type = 'rodas4'
2314	ELSE IF(icntrl(3) == 6) THEN
2315	solver_type = 'Rang3'
2316	ELSE
2317	message_string = 'illegal solver type'
2318	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2319	END IF
2320
2321	!
2322	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2323	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM(solver_type)
2324	!kk Has to be changed to right calling sequence
2325	!kk CALL location_message( TRIM(text), .FALSE. )
2326	! IF(myid == 0) THEN
2327	! write(9,*) ' '
2328	! write(9,*) 'kpp setup '
2329	! write(9,*) ' '
2330	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM(solver_type)
2331	! write(9,*) ' '
2332	! write(9,*) ' Hstart = ',rcntrl(3)
2333	! write(9,*) ' FacMin = ',rcntrl(4)
2334	! write(9,*) ' FacMax = ',rcntrl(5)
2335	! write(9,*) ' '
2336	! IF(vl_dim > 1) THEN
2337	! write(9,*) ' Vector mode vektor length = ',vl_dim
2338	! ELSE
2339	! write(9,*) ' Scalar mode'
2340	! ENDIF
2341	! write(9,*) ' '
2342	! END IF
2343
2344	RETURN
2345
2346	END SUBROUTINE chem_parin
2347
2348	!
2349	!------------------------------------------------------------------------------!
2350	!
2351	! Description:
2352	! ------------
2353	!> Subroutine calculating prognostic equations for chemical species
2354	!> (vector-optimized).
2355	!> Routine is called separately for each chemical species over a loop from
2356	!> prognostic_equations.
2357	!------------------------------------------------------------------------------!
2358	SUBROUTINE chem_prognostic_equations( cs_scalar_p, cs_scalar, tcs_scalar_m, &
2359	pr_init_cs, ilsp )
2360
2361	USE advec_s_pw_mod, &
2362	ONLY: advec_s_pw
2363	USE advec_s_up_mod, &
2364	ONLY: advec_s_up
2365	USE advec_ws, &
2366	ONLY: advec_s_ws
2367	USE diffusion_s_mod, &
2368	ONLY: diffusion_s
2369	USE indices, &
2370	ONLY: nxl, nxr, nyn, nys, wall_flags_0
2371	USE pegrid
2372	USE surface_mod, &
2373	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, &
2374	surf_usm_v
2375
2376	IMPLICIT NONE
2377
2378	INTEGER :: i !< running index
2379	INTEGER :: j !< running index
2380	INTEGER :: k !< running index
2381
2382	INTEGER(iwp),INTENT(IN) :: ilsp !<
2383
2384	REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !<
2385
2386	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar !<
2387	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p !<
2388	REAL(wp), DIMENSION(:,:,:), POINTER :: tcs_scalar_m !<
2389
2390
2391	!
2392	!-- Tendency terms for chemical species
2393	tend = 0.0_wp
2394	!
2395	!-- Advection terms
2396	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2397	IF ( ws_scheme_sca ) THEN
2398	CALL advec_s_ws( cs_scalar, 'kc' )
2399	ELSE
2400	CALL advec_s_pw( cs_scalar )
2401	ENDIF
2402	ELSE
2403	CALL advec_s_up( cs_scalar )
2404	ENDIF
2405	!
2406	!-- Diffusion terms (the last three arguments are zero)
2407	CALL diffusion_s( cs_scalar, &
2408	surf_def_h(0)%cssws(ilsp,:), &
2409	surf_def_h(1)%cssws(ilsp,:), &
2410	surf_def_h(2)%cssws(ilsp,:), &
2411	surf_lsm_h%cssws(ilsp,:), &
2412	surf_usm_h%cssws(ilsp,:), &
2413	surf_def_v(0)%cssws(ilsp,:), &
2414	surf_def_v(1)%cssws(ilsp,:), &
2415	surf_def_v(2)%cssws(ilsp,:), &
2416	surf_def_v(3)%cssws(ilsp,:), &
2417	surf_lsm_v(0)%cssws(ilsp,:), &
2418	surf_lsm_v(1)%cssws(ilsp,:), &
2419	surf_lsm_v(2)%cssws(ilsp,:), &
2420	surf_lsm_v(3)%cssws(ilsp,:), &
2421	surf_usm_v(0)%cssws(ilsp,:), &
2422	surf_usm_v(1)%cssws(ilsp,:), &
2423	surf_usm_v(2)%cssws(ilsp,:), &
2424	surf_usm_v(3)%cssws(ilsp,:) )
2425	!
2426	!-- Prognostic equation for chemical species
2427	DO i = nxl, nxr
2428	DO j = nys, nyn
2429	DO k = nzb+1, nzt
2430	cs_scalar_p(k,j,i) = cs_scalar(k,j,i) &
2431	+ ( dt_3d * &
2432	( tsc(2) * tend(k,j,i) &
2433	+ tsc(3) * tcs_scalar_m(k,j,i) &
2434	) &
2435	- tsc(5) * rdf_sc(k) &
2436	* ( cs_scalar(k,j,i) - pr_init_cs(k) ) &
2437	) &
2438	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
2439
2440	IF ( cs_scalar_p(k,j,i) < 0.0_wp ) cs_scalar_p(k,j,i) = 0.1_wp * cs_scalar(k,j,i)
2441	ENDDO
2442	ENDDO
2443	ENDDO
2444	!
2445	!-- Calculate tendencies for the next Runge-Kutta step
2446	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2447	IF ( intermediate_timestep_count == 1 ) THEN
2448	DO i = nxl, nxr
2449	DO j = nys, nyn
2450	DO k = nzb+1, nzt
2451	tcs_scalar_m(k,j,i) = tend(k,j,i)
2452	ENDDO
2453	ENDDO
2454	ENDDO
2455	ELSEIF ( intermediate_timestep_count < &
2456	intermediate_timestep_count_max ) THEN
2457	DO i = nxl, nxr
2458	DO j = nys, nyn
2459	DO k = nzb+1, nzt
2460	tcs_scalar_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2461	+ 5.3125_wp * tcs_scalar_m(k,j,i)
2462	ENDDO
2463	ENDDO
2464	ENDDO
2465	ENDIF
2466	ENDIF
2467
2468	END SUBROUTINE chem_prognostic_equations
2469
2470	!------------------------------------------------------------------------------!
2471	!
2472	! Description:
2473	! ------------
2474	!> Subroutine calculating prognostic equations for chemical species
2475	!> (cache-optimized).
2476	!> Routine is called separately for each chemical species over a loop from
2477	!> prognostic_equations.
2478	!------------------------------------------------------------------------------!
2479	SUBROUTINE chem_prognostic_equations_ij( cs_scalar_p, cs_scalar, tcs_scalar_m, pr_init_cs, &
2480	i, j, i_omp_start, tn, ilsp, flux_s_cs, diss_s_cs, &
2481	flux_l_cs, diss_l_cs )
2482	USE pegrid
2483	USE advec_ws, &
2484	ONLY: advec_s_ws
2485	USE advec_s_pw_mod, &
2486	ONLY: advec_s_pw
2487	USE advec_s_up_mod, &
2488	ONLY: advec_s_up
2489	USE diffusion_s_mod, &
2490	ONLY: diffusion_s
2491	USE indices, &
2492	ONLY: wall_flags_0
2493	USE surface_mod, &
2494	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
2495
2496
2497	IMPLICIT NONE
2498
2499	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p, cs_scalar, tcs_scalar_m
2500
2501	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn, ilsp
2502	REAL(wp), DIMENSION(nzb+1:nzt,0:threads_per_task-1) :: flux_s_cs !<
2503	REAL(wp), DIMENSION(nzb+1:nzt,0:threads_per_task-1) :: diss_s_cs !<
2504	REAL(wp), DIMENSION(nzb+1:nzt,nys:nyn,0:threads_per_task-1) :: flux_l_cs !<
2505	REAL(wp), DIMENSION(nzb+1:nzt,nys:nyn,0:threads_per_task-1) :: diss_l_cs !<
2506	REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !<
2507
2508	!
2509	!-- local variables
2510
2511	INTEGER :: k
2512	!
2513	!-- Tendency-terms for chem spcs.
2514	tend(:,j,i) = 0.0_wp
2515	!
2516	!-- Advection terms
2517	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2518	IF ( ws_scheme_sca ) THEN
2519	CALL advec_s_ws( i, j, cs_scalar, 'kc', flux_s_cs, diss_s_cs, &
2520	flux_l_cs, diss_l_cs, i_omp_start, tn )
2521	ELSE
2522	CALL advec_s_pw( i, j, cs_scalar )
2523	ENDIF
2524	ELSE
2525	CALL advec_s_up( i, j, cs_scalar )
2526	ENDIF
2527
2528	!
2529
2530	!-- Diffusion terms (the last three arguments are zero)
2531
2532	CALL diffusion_s( i, j, cs_scalar, &
2533	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2534	surf_def_h(2)%cssws(ilsp,:), &
2535	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2536	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2537	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2538	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2539	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2540	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2541	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2542
2543	!
2544	!-- Prognostic equation for chem spcs
2545	DO k = nzb+1, nzt
2546	cs_scalar_p(k,j,i) = cs_scalar(k,j,i) + ( dt_3d * &
2547	( tsc(2) * tend(k,j,i) + &
2548	tsc(3) * tcs_scalar_m(k,j,i) ) &
2549	- tsc(5) * rdf_sc(k) &
2550	* ( cs_scalar(k,j,i) - pr_init_cs(k) ) &
2551	) &
2552	* MERGE( 1.0_wp, 0.0_wp, &
2553	BTEST( wall_flags_0(k,j,i), 0 ) &
2554	)
2555
2556	IF ( cs_scalar_p(k,j,i) < 0.0_wp ) cs_scalar_p(k,j,i) = 0.1_wp * cs_scalar(k,j,i) !FKS6
2557	ENDDO
2558
2559	!
2560	!-- Calculate tendencies for the next Runge-Kutta step
2561	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2562	IF ( intermediate_timestep_count == 1 ) THEN
2563	DO k = nzb+1, nzt
2564	tcs_scalar_m(k,j,i) = tend(k,j,i)
2565	ENDDO
2566	ELSEIF ( intermediate_timestep_count < &
2567	intermediate_timestep_count_max ) THEN
2568	DO k = nzb+1, nzt
2569	tcs_scalar_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2570	5.3125_wp * tcs_scalar_m(k,j,i)
2571	ENDDO
2572	ENDIF
2573	ENDIF
2574
2575	END SUBROUTINE chem_prognostic_equations_ij
2576
2577	!
2578	!------------------------------------------------------------------------------!
2579	!
2580	! Description:
2581	! ------------
2582	!> Subroutine to read restart data of chemical species
2583	!------------------------------------------------------------------------------!
2584
2585	SUBROUTINE chem_rrd_local( i, k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2586	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2587	nys_on_file, tmp_3d, found )
2588
2589	USE control_parameters
2590
2591	USE indices
2592
2593	USE pegrid
2594
2595	IMPLICIT NONE
2596
2597	CHARACTER (LEN=20) :: spc_name_av !<
2598
2599	INTEGER(iwp) :: i, lsp !<
2600	INTEGER(iwp) :: k !<
2601	INTEGER(iwp) :: nxlc !<
2602	INTEGER(iwp) :: nxlf !<
2603	INTEGER(iwp) :: nxl_on_file !<
2604	INTEGER(iwp) :: nxrc !<
2605	INTEGER(iwp) :: nxrf !<
2606	INTEGER(iwp) :: nxr_on_file !<
2607	INTEGER(iwp) :: nync !<
2608	INTEGER(iwp) :: nynf !<
2609	INTEGER(iwp) :: nyn_on_file !<
2610	INTEGER(iwp) :: nysc !<
2611	INTEGER(iwp) :: nysf !<
2612	INTEGER(iwp) :: nys_on_file !<
2613
2614	LOGICAL, INTENT(OUT) :: found
2615
2616	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
2617
2618
2619	found = .FALSE.
2620
2621
2622	IF ( ALLOCATED(chem_species) ) THEN
2623
2624	DO lsp = 1, nspec
2625
2626	!< for time-averaged chemical conc.
2627	spc_name_av = TRIM(chem_species(lsp)%name)//'_av'
2628
2629	IF ( restart_string(1:length) == TRIM(chem_species(lsp)%name) ) &
2630	THEN
2631	!< read data into tmp_3d
2632	IF ( k == 1 ) READ ( 13 ) tmp_3d
2633	!< fill ..%conc in the restart run
2634	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
2635	nxlc-nbgp:nxrc+nbgp) = &
2636	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2637	found = .TRUE.
2638	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
2639	IF ( k == 1 ) READ ( 13 ) tmp_3d
2640	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
2641	nxlc-nbgp:nxrc+nbgp) = &
2642	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2643	found = .TRUE.
2644	ENDIF
2645
2646	ENDDO
2647
2648	ENDIF
2649
2650
2651	END SUBROUTINE chem_rrd_local
2652	!
2653	!-------------------------------------------------------------------------------!
2654	!> Description:
2655	!> Calculation of horizontally averaged profiles
2656	!> This routine is called for every statistic region (sr) defined by the user,
2657	!> but at least for the region "total domain" (sr=0).
2658	!> quantities.
2659	!------------------------------------------------------------------------------!
2660	SUBROUTINE chem_statistics( mode, sr, tn )
2661
2662
2663	USE arrays_3d
2664	USE indices
2665	USE kinds
2666	USE pegrid
2667	USE statistics
2668
2669	IMPLICIT NONE
2670
2671	CHARACTER (LEN=*) :: mode !<
2672
2673	INTEGER(iwp) :: i !< running index on x-axis
2674	INTEGER(iwp) :: j !< running index on y-axis
2675	INTEGER(iwp) :: k !< vertical index counter
2676	INTEGER(iwp) :: sr !< statistical region
2677	INTEGER(iwp) :: tn !< thread number
2678	INTEGER(iwp) :: n !<
2679	INTEGER(iwp) :: m !<
2680	INTEGER(iwp) :: lpr !< running index chem spcs
2681
2682	IF ( mode == 'profiles' ) THEN
2683	!
2684	!-- Sample on how to calculate horizontally averaged profiles of user-
2685	!-- defined quantities. Each quantity is identified by the index
2686	!-- "pr_palm+#" where "#" is an integer starting from 1. These
2687	!-- user-profile-numbers must also be assigned to the respective strings
2688	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
2689	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
2690	! wpt), dim-4 = statistical region.
2691
2692	!$OMP DO
2693	DO i = nxl, nxr
2694	DO j = nys, nyn
2695	DO k = nzb, nzt+1
2696	DO lpr = 1, cs_pr_count
2697
2698	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
2699	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
2700	rmask(j,i,sr) * &
2701	MERGE( 1.0_wp, 0.0_wp, &
2702	BTEST( wall_flags_0(k,j,i), 22 ) )
2703	ENDDO
2704	ENDDO
2705	ENDDO
2706	ENDDO
2707	ELSEIF ( mode == 'time_series' ) THEN
2708	! @todo
2709	ENDIF
2710
2711	END SUBROUTINE chem_statistics
2712
2713	!
2714	!------------------------------------------------------------------------------!
2715	!
2716	! Description:
2717	! ------------
2718	!> Subroutine for swapping of timelevels for chemical species
2719	!> called out from subroutine swap_timelevel
2720	!------------------------------------------------------------------------------!
2721
2722	SUBROUTINE chem_swap_timelevel( level )
2723
2724	IMPLICIT NONE
2725
2726	INTEGER(iwp), INTENT(IN) :: level
2727	!
2728	!-- local variables
2729	INTEGER(iwp) :: lsp
2730
2731
2732	IF ( level == 0 ) THEN
2733	DO lsp=1, nvar
2734	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2735	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2736	ENDDO
2737	ELSE
2738	DO lsp=1, nvar
2739	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2740	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2741	ENDDO
2742	ENDIF
2743
2744	RETURN
2745	END SUBROUTINE chem_swap_timelevel
2746	!
2747	!------------------------------------------------------------------------------!
2748	!
2749	! Description:
2750	! ------------
2751	!> Subroutine to write restart data for chemistry model
2752	!------------------------------------------------------------------------------!
2753	SUBROUTINE chem_wrd_local
2754
2755	IMPLICIT NONE
2756
2757	INTEGER(iwp) :: lsp !<
2758
2759	DO lsp = 1, nspec
2760	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
2761	WRITE ( 14 ) chem_species(lsp)%conc
2762	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
2763	WRITE ( 14 ) chem_species(lsp)%conc_av
2764	ENDDO
2765
2766	END SUBROUTINE chem_wrd_local
2767
2768
2769
2770	!-------------------------------------------------------------------------------!
2771	!
2772	! Description:
2773	! ------------
2774	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
2775	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
2776	!> considered. The deposition of particles is derived following Zhang et al.,
2777	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
2778	!>
2779	!> @TODO: Consider deposition on vertical surfaces
2780	!> @TODO: Consider overlaying horizontal surfaces
2781	!> @TODO: Consider resolved vegetation
2782	!> @TODO: Check error messages
2783	!-------------------------------------------------------------------------------!
2784
2785	SUBROUTINE chem_depo( i, j )
2786
2787	USE control_parameters, &
2788	ONLY: dt_3d, intermediate_timestep_count, latitude
2789
2790	USE arrays_3d, &
2791	ONLY: dzw, rho_air_zw
2792
2793	USE date_and_time_mod, &
2794	ONLY: day_of_year
2795
2796	USE surface_mod, &
2797	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
2798	surf_type, surf_usm_h
2799
2800	USE radiation_model_mod, &
2801	ONLY: zenith
2802
2803
2804
2805	IMPLICIT NONE
2806
2807	INTEGER(iwp), INTENT(IN) :: i
2808	INTEGER(iwp), INTENT(IN) :: j
2809
2810	INTEGER(iwp) :: k !< matching k to surface m at i,j
2811	INTEGER(iwp) :: lsp !< running index for chem spcs.
2812	INTEGER(iwp) :: lu !< running index for landuse classes
2813	INTEGER(iwp) :: lu_palm !< index of PALM LSM vegetation_type at current surface element
2814	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
2815	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
2816	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
2817	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
2818	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
2819	INTEGER(iwp) :: lu_dep !< matching DEPAC LU to lu_palm
2820	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
2821	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
2822	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
2823	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
2824	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
2825	INTEGER(iwp) :: m !< index for horizontal surfaces
2826
2827	INTEGER(iwp) :: pspec !< running index
2828	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
2829
2830	!
2831	!-- Vegetation !<Match to DEPAC
2832	INTEGER(iwp) :: ind_lu_user = 0 !< --> ERROR
2833	INTEGER(iwp) :: ind_lu_b_soil = 1 !< --> ilu_desert
2834	INTEGER(iwp) :: ind_lu_mixed_crops = 2 !< --> ilu_arable
2835	INTEGER(iwp) :: ind_lu_s_grass = 3 !< --> ilu_grass
2836	INTEGER(iwp) :: ind_lu_ev_needle_trees = 4 !< --> ilu_coniferous_forest
2837	INTEGER(iwp) :: ind_lu_de_needle_trees = 5 !< --> ilu_coniferous_forest
2838	INTEGER(iwp) :: ind_lu_ev_broad_trees = 6 !< --> ilu_tropical_forest
2839	INTEGER(iwp) :: ind_lu_de_broad_trees = 7 !< --> ilu_deciduous_forest
2840	INTEGER(iwp) :: ind_lu_t_grass = 8 !< --> ilu_grass
2841	INTEGER(iwp) :: ind_lu_desert = 9 !< --> ilu_desert
2842	INTEGER(iwp) :: ind_lu_tundra = 10 !< --> ilu_other
2843	INTEGER(iwp) :: ind_lu_irr_crops = 11 !< --> ilu_arable
2844	INTEGER(iwp) :: ind_lu_semidesert = 12 !< --> ilu_other
2845	INTEGER(iwp) :: ind_lu_ice = 13 !< --> ilu_ice
2846	INTEGER(iwp) :: ind_lu_marsh = 14 !< --> ilu_other
2847	INTEGER(iwp) :: ind_lu_ev_shrubs = 15 !< --> ilu_mediterrean_scrub
2848	INTEGER(iwp) :: ind_lu_de_shrubs = 16 !< --> ilu_mediterrean_scrub
2849	INTEGER(iwp) :: ind_lu_mixed_forest = 17 !< --> ilu_coniferous_forest (ave(decid+conif))
2850	INTEGER(iwp) :: ind_lu_intrup_forest = 18 !< --> ilu_other (ave(other+decid))
2851
2852	!
2853	!-- Water
2854	INTEGER(iwp) :: ind_luw_user = 0 !< --> ERROR
2855	INTEGER(iwp) :: ind_luw_lake = 1 !< --> ilu_water_inland
2856	INTEGER(iwp) :: ind_luw_river = 2 !< --> ilu_water_inland
2857	INTEGER(iwp) :: ind_luw_ocean = 3 !< --> ilu_water_sea
2858	INTEGER(iwp) :: ind_luw_pond = 4 !< --> ilu_water_inland
2859	INTEGER(iwp) :: ind_luw_fountain = 5 !< --> ilu_water_inland
2860
2861	!
2862	!-- Pavement
2863	INTEGER(iwp) :: ind_lup_user = 0 !< --> ERROR
2864	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< --> ilu_desert
2865	INTEGER(iwp) :: ind_lup_asph = 2 !< --> ilu_desert
2866	INTEGER(iwp) :: ind_lup_conc = 3 !< --> ilu_desert
2867	INTEGER(iwp) :: ind_lup_sett = 4 !< --> ilu_desert
2868	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< --> ilu_desert
2869	INTEGER(iwp) :: ind_lup_cobblest = 6 !< --> ilu_desert
2870	INTEGER(iwp) :: ind_lup_metal = 7 !< --> ilu_desert
2871	INTEGER(iwp) :: ind_lup_wood = 8 !< --> ilu_desert
2872	INTEGER(iwp) :: ind_lup_gravel = 9 !< --> ilu_desert
2873	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< --> ilu_desert
2874	INTEGER(iwp) :: ind_lup_pebblest = 11 !< --> ilu_desert
2875	INTEGER(iwp) :: ind_lup_woodchips = 12 !< --> ilu_desert
2876	INTEGER(iwp) :: ind_lup_tartan = 13 !< --> ilu_desert
2877	INTEGER(iwp) :: ind_lup_art_turf = 14 !< --> ilu_desert
2878	INTEGER(iwp) :: ind_lup_clay = 15 !< --> ilu_desert
2879
2880
2881	!
2882	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
2883	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
2884	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
2885	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
2886
2887	INTEGER(iwp) :: part_type
2888
2889	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
2890
2891	REAL(wp) :: dt_chem
2892	REAL(wp) :: dh
2893	REAL(wp) :: inv_dh
2894	REAL(wp) :: dt_dh
2895
2896	REAL(wp) :: dens !< density at layer k at i,j
2897	REAL(wp) :: r_aero_lu !< aerodynamic resistance (s/m) at current surface element
2898	REAL(wp) :: ustar_lu !< ustar at current surface element
2899	REAL(wp) :: z0h_lu !< roughness length for heat at current surface element
2900	REAL(wp) :: glrad !< rad_sw_in at current surface element
2901	REAL(wp) :: ppm_to_ugm3 !< conversion factor
2902	REAL(wp) :: relh !< relative humidity at current surface element
2903	REAL(wp) :: lai !< leaf area index at current surface element
2904	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
2905
2906	REAL(wp) :: slinnfac
2907	REAL(wp) :: visc !< Viscosity
2908	REAL(wp) :: vs !< Sedimentation velocity
2909	REAL(wp) :: vd_lu !< deposition velocity (m/s)
2910	REAL(wp) :: Rs !< Sedimentaion resistance (s/m)
2911	REAL(wp) :: Rb !< quasi-laminar boundary layer resistance (s/m)
2912	REAL(wp) :: Rc_tot !< total canopy resistance Rc (s/m)
2913
2914	REAL(wp) :: catm !< gasconc. at i, j, k in ug/m3
2915	REAL(wp) :: diffc !< diffusivity
2916
2917
2918	REAL(wp), DIMENSION(nspec) :: bud_now_lu !< budget for LSM vegetation type at current surface element
2919	REAL(wp), DIMENSION(nspec) :: bud_now_lup !< budget for LSM pavement type at current surface element
2920	REAL(wp), DIMENSION(nspec) :: bud_now_luw !< budget for LSM water type at current surface element
2921	REAL(wp), DIMENSION(nspec) :: bud_now_luu !< budget for USM walls/roofs at current surface element
2922	REAL(wp), DIMENSION(nspec) :: bud_now_lug !< budget for USM green surfaces at current surface element
2923	REAL(wp), DIMENSION(nspec) :: bud_now_lud !< budget for USM windows at current surface element
2924	REAL(wp), DIMENSION(nspec) :: bud_now !< overall budget at current surface element
2925	REAL(wp), DIMENSION(nspec) :: cc !< concentration i,j,k
2926	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3)
2927	!< For now kept to zero for all species!
2928
2929	REAL(wp) :: ttemp !< temperatur at i,j,k
2930	REAL(wp) :: ts !< surface temperatur in degrees celsius
2931	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
2932
2933	!
2934	!-- Particle parameters (PM10 (1), PM25 (2))
2935	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
2936	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
2937	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
2938	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
2939	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
2940	/), (/ 3, 2 /) )
2941
2942
2943	LOGICAL :: match_lsm !< flag indicating natural-type surface
2944	LOGICAL :: match_usm !< flag indicating urban-type surface
2945
2946
2947	!
2948	!-- List of names of possible tracers
2949	CHARACTER(len=*), PARAMETER :: pspecnames(nposp) = (/ &
2950	'NO2 ', & !< NO2
2951	'NO ', & !< NO
2952	'O3 ', & !< O3
2953	'CO ', & !< CO
2954	'form ', & !< FORM
2955	'ald ', & !< ALD
2956	'pan ', & !< PAN
2957	'mgly ', & !< MGLY
2958	'par ', & !< PAR
2959	'ole ', & !< OLE
2960	'eth ', & !< ETH
2961	'tol ', & !< TOL
2962	'cres ', & !< CRES
2963	'xyl ', & !< XYL
2964	'SO4a_f ', & !< SO4a_f
2965	'SO2 ', & !< SO2
2966	'HNO2 ', & !< HNO2
2967	'CH4 ', & !< CH4
2968	'NH3 ', & !< NH3
2969	'NO3 ', & !< NO3
2970	'OH ', & !< OH
2971	'HO2 ', & !< HO2
2972	'N2O5 ', & !< N2O5
2973	'SO4a_c ', & !< SO4a_c
2974	'NH4a_f ', & !< NH4a_f
2975	'NO3a_f ', & !< NO3a_f
2976	'NO3a_c ', & !< NO3a_c
2977	'C2O3 ', & !< C2O3
2978	'XO2 ', & !< XO2
2979	'XO2N ', & !< XO2N
2980	'cro ', & !< CRO
2981	'HNO3 ', & !< HNO3
2982	'H2O2 ', & !< H2O2
2983	'iso ', & !< ISO
2984	'ispd ', & !< ISPD
2985	'to2 ', & !< TO2
2986	'open ', & !< OPEN
2987	'terp ', & !< TERP
2988	'ec_f ', & !< EC_f
2989	'ec_c ', & !< EC_c
2990	'pom_f ', & !< POM_f
2991	'pom_c ', & !< POM_c
2992	'ppm_f ', & !< PPM_f
2993	'ppm_c ', & !< PPM_c
2994	'na_ff ', & !< Na_ff
2995	'na_f ', & !< Na_f
2996	'na_c ', & !< Na_c
2997	'na_cc ', & !< Na_cc
2998	'na_ccc ', & !< Na_ccc
2999	'dust_ff ', & !< dust_ff
3000	'dust_f ', & !< dust_f
3001	'dust_c ', & !< dust_c
3002	'dust_cc ', & !< dust_cc
3003	'dust_ccc ', & !< dust_ccc
3004	'tpm10 ', & !< tpm10
3005	'tpm25 ', & !< tpm25
3006	'tss ', & !< tss
3007	'tdust ', & !< tdust
3008	'tc ', & !< tc
3009	'tcg ', & !< tcg
3010	'tsoa ', & !< tsoa
3011	'tnmvoc ', & !< tnmvoc
3012	'SOxa ', & !< SOxa
3013	'NOya ', & !< NOya
3014	'NHxa ', & !< NHxa
3015	'NO2_obs ', & !< NO2_obs
3016	'tpm10_biascorr', & !< tpm10_biascorr
3017	'tpm25_biascorr', & !< tpm25_biascorr
3018	'O3_biascorr ' /) !< o3_biascorr
3019
3020
3021	!
3022	!-- tracer mole mass:
3023	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3024	xm_O * 2 + xm_N, & !< NO2
3025	xm_O + xm_N, & !< NO
3026	xm_O * 3, & !< O3
3027	xm_C + xm_O, & !< CO
3028	xm_H * 2 + xm_C + xm_O, & !< FORM
3029	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3030	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3031	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3032	xm_H * 3 + xm_C, & !< PAR
3033	xm_H * 3 + xm_C * 2, & !< OLE
3034	xm_H * 4 + xm_C * 2, & !< ETH
3035	xm_H * 8 + xm_C * 7, & !< TOL
3036	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3037	xm_H * 10 + xm_C * 8, & !< XYL
3038	xm_S + xm_O * 4, & !< SO4a_f
3039	xm_S + xm_O * 2, & !< SO2
3040	xm_H + xm_O * 2 + xm_N, & !< HNO2
3041	xm_H * 4 + xm_C, & !< CH4
3042	xm_H * 3 + xm_N, & !< NH3
3043	xm_O * 3 + xm_N, & !< NO3
3044	xm_H + xm_O, & !< OH
3045	xm_H + xm_O * 2, & !< HO2
3046	xm_O * 5 + xm_N * 2, & !< N2O5
3047	xm_S + xm_O * 4, & !< SO4a_c
3048	xm_H * 4 + xm_N, & !< NH4a_f
3049	xm_O * 3 + xm_N, & !< NO3a_f
3050	xm_O * 3 + xm_N, & !< NO3a_c
3051	xm_C * 2 + xm_O * 3, & !< C2O3
3052	xm_dummy, & !< XO2
3053	xm_dummy, & !< XO2N
3054	xm_dummy, & !< CRO
3055	xm_H + xm_O * 3 + xm_N, & !< HNO3
3056	xm_H * 2 + xm_O * 2, & !< H2O2
3057	xm_H * 8 + xm_C * 5, & !< ISO
3058	xm_dummy, & !< ISPD
3059	xm_dummy, & !< TO2
3060	xm_dummy, & !< OPEN
3061	xm_H * 16 + xm_C * 10, & !< TERP
3062	xm_dummy, & !< EC_f
3063	xm_dummy, & !< EC_c
3064	xm_dummy, & !< POM_f
3065	xm_dummy, & !< POM_c
3066	xm_dummy, & !< PPM_f
3067	xm_dummy, & !< PPM_c
3068	xm_Na, & !< Na_ff
3069	xm_Na, & !< Na_f
3070	xm_Na, & !< Na_c
3071	xm_Na, & !< Na_cc
3072	xm_Na, & !< Na_ccc
3073	xm_dummy, & !< dust_ff
3074	xm_dummy, & !< dust_f
3075	xm_dummy, & !< dust_c
3076	xm_dummy, & !< dust_cc
3077	xm_dummy, & !< dust_ccc
3078	xm_dummy, & !< tpm10
3079	xm_dummy, & !< tpm25
3080	xm_dummy, & !< tss
3081	xm_dummy, & !< tdust
3082	xm_dummy, & !< tc
3083	xm_dummy, & !< tcg
3084	xm_dummy, & !< tsoa
3085	xm_dummy, & !< tnmvoc
3086	xm_dummy, & !< SOxa
3087	xm_dummy, & !< NOya
3088	xm_dummy, & !< NHxa
3089	xm_O * 2 + xm_N, & !< NO2_obs
3090	xm_dummy, & !< tpm10_biascorr
3091	xm_dummy, & !< tpm25_biascorr
3092	xm_O * 3 /) !< o3_biascorr
3093
3094
3095	!
3096	!-- Initialize surface element m
3097	m = 0
3098	k = 0
3099	!
3100	!-- LSM or USM surface present at i,j:
3101	!-- Default surfaces are NOT considered for deposition
3102	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3103	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3104
3105
3106	!
3107	!--For LSM surfaces
3108
3109	IF ( match_lsm ) THEN
3110
3111	!
3112	!-- Get surface element information at i,j:
3113	m = surf_lsm_h%start_index(j,i)
3114	k = surf_lsm_h%k(m)
3115
3116	!
3117	!-- Get needed variables for surface element m
3118	ustar_lu = surf_lsm_h%us(m)
3119	z0h_lu = surf_lsm_h%z0h(m)
3120	r_aero_lu = surf_lsm_h%r_a(m)
3121	glrad = surf_lsm_h%rad_sw_in(m)
3122	lai = surf_lsm_h%lai(m)
3123	sai = lai + 1
3124
3125	!
3126	!-- For small grid spacing neglect R_a
3127	IF ( dzw(k) <= 1.0 ) THEN
3128	r_aero_lu = 0.0_wp
3129	ENDIF
3130
3131	!
3132	!--Initialize lu's
3133	lu_palm = 0
3134	lu_dep = 0
3135	lup_palm = 0
3136	lup_dep = 0
3137	luw_palm = 0
3138	luw_dep = 0
3139
3140	!
3141	!--Initialize budgets
3142	bud_now_lu = 0.0_wp
3143	bud_now_lup = 0.0_wp
3144	bud_now_luw = 0.0_wp
3145
3146
3147	!
3148	!-- Get land use for i,j and assign to DEPAC lu
3149	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3150	lu_palm = surf_lsm_h%vegetation_type(m)
3151	IF ( lu_palm == ind_lu_user ) THEN
3152	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3153	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3154	ELSEIF ( lu_palm == ind_lu_b_soil ) THEN
3155	lu_dep = 9
3156	ELSEIF ( lu_palm == ind_lu_mixed_crops ) THEN
3157	lu_dep = 2
3158	ELSEIF ( lu_palm == ind_lu_s_grass ) THEN
3159	lu_dep = 1
3160	ELSEIF ( lu_palm == ind_lu_ev_needle_trees ) THEN
3161	lu_dep = 4
3162	ELSEIF ( lu_palm == ind_lu_de_needle_trees ) THEN
3163	lu_dep = 4
3164	ELSEIF ( lu_palm == ind_lu_ev_broad_trees ) THEN
3165	lu_dep = 12
3166	ELSEIF ( lu_palm == ind_lu_de_broad_trees ) THEN
3167	lu_dep = 5
3168	ELSEIF ( lu_palm == ind_lu_t_grass ) THEN
3169	lu_dep = 1
3170	ELSEIF ( lu_palm == ind_lu_desert ) THEN
3171	lu_dep = 9
3172	ELSEIF ( lu_palm == ind_lu_tundra ) THEN
3173	lu_dep = 8
3174	ELSEIF ( lu_palm == ind_lu_irr_crops ) THEN
3175	lu_dep = 2
3176	ELSEIF ( lu_palm == ind_lu_semidesert ) THEN
3177	lu_dep = 8
3178	ELSEIF ( lu_palm == ind_lu_ice ) THEN
3179	lu_dep = 10
3180	ELSEIF ( lu_palm == ind_lu_marsh ) THEN
3181	lu_dep = 8
3182	ELSEIF ( lu_palm == ind_lu_ev_shrubs ) THEN
3183	lu_dep = 14
3184	ELSEIF ( lu_palm == ind_lu_de_shrubs ) THEN
3185	lu_dep = 14
3186	ELSEIF ( lu_palm == ind_lu_mixed_forest ) THEN
3187	lu_dep = 4
3188	ELSEIF ( lu_palm == ind_lu_intrup_forest ) THEN
3189	lu_dep = 8
3190	ENDIF
3191	ENDIF
3192
3193	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3194	lup_palm = surf_lsm_h%pavement_type(m)
3195	IF ( lup_palm == ind_lup_user ) THEN
3196	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3197	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3198	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3199	lup_dep = 9
3200	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3201	lup_dep = 9
3202	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3203	lup_dep = 9
3204	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3205	lup_dep = 9
3206	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3207	lup_dep = 9
3208	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3209	lup_dep = 9
3210	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3211	lup_dep = 9
3212	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3213	lup_dep = 9
3214	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3215	lup_dep = 9
3216	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3217	lup_dep = 9
3218	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3219	lup_dep = 9
3220	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3221	lup_dep = 9
3222	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3223	lup_dep = 9
3224	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3225	lup_dep = 9
3226	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3227	lup_dep = 9
3228	ENDIF
3229	ENDIF
3230
3231	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3232	luw_palm = surf_lsm_h%water_type(m)
3233	IF ( luw_palm == ind_luw_user ) THEN
3234	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3235	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3236	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3237	luw_dep = 13
3238	ELSEIF ( luw_palm == ind_luw_river ) THEN
3239	luw_dep = 13
3240	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3241	luw_dep = 6
3242	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3243	luw_dep = 13
3244	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3245	luw_dep = 13
3246	ENDIF
3247	ENDIF
3248
3249
3250	!
3251	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3252	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3253	nwet = 1
3254	ELSE
3255	nwet = 0
3256	ENDIF
3257
3258	!
3259	!--Compute length of time step
3260	IF ( call_chem_at_all_substeps ) THEN
3261	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3262	ELSE
3263	dt_chem = dt_3d
3264	ENDIF
3265
3266
3267	dh = dzw(k)
3268	inv_dh = 1.0_wp / dh
3269	dt_dh = dt_chem/dh
3270
3271	!
3272	!-- Concentration at i,j,k
3273	DO lsp = 1, nspec
3274	cc(lsp) = chem_species(lsp)%conc(k,j,i)
3275	ENDDO
3276
3277
3278	!
3279	!-- Temperature at i,j,k
3280	ttemp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3281
3282	ts = ttemp - 273.15 !< in degrees celcius
3283
3284	!
3285	!-- Viscosity of air
3286	visc = 1.496e-6 * ttemp**1.5 / (ttemp+120.0)
3287
3288	!
3289	!-- Air density at k
3290	dens = rho_air_zw(k)
3291
3292	!
3293	!-- Calculate relative humidity from specific humidity for DEPAC
3294	qv_tmp = MAX(q(k,j,i),0.0_wp)
3295	relh = relativehumidity_from_specifichumidity(qv_tmp, ttemp, hyp(k) )
3296
3297
3298
3299	!
3300	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3301	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3302
3303	!
3304	!-- Vegetation
3305	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3306
3307
3308	slinnfac = 1.0_wp
3309
3310	!
3311	!-- Get vd
3312	DO lsp = 1, nvar
3313	!
3314	!-- Initialize
3315	vs = 0.0_wp
3316	vd_lu = 0.0_wp
3317	Rs = 0.0_wp
3318	Rb = 0.0_wp
3319	Rc_tot = 0.0_wp
3320	IF ( spc_names(lsp) == 'PM10' ) THEN
3321	part_type = 1
3322	!
3323	!-- Sedimentation velocity
3324	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3325	particle_pars(ind_p_size, part_type), &
3326	particle_pars(ind_p_slip, part_type), &
3327	visc)
3328
3329	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3330	vs, &
3331	particle_pars(ind_p_size, part_type), &
3332	particle_pars(ind_p_slip, part_type), &
3333	nwet, ttemp, dens, visc, &
3334	lu_dep, &
3335	r_aero_lu, ustar_lu )
3336
3337	bud_now_lu(lsp) = - cc(lsp) * &
3338	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3339
3340
3341	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3342	part_type = 2
3343	!
3344	!-- Sedimentation velocity
3345	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3346	particle_pars(ind_p_size, part_type), &
3347	particle_pars(ind_p_slip, part_type), &
3348	visc)
3349
3350
3351	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3352	vs, &
3353	particle_pars(ind_p_size, part_type), &
3354	particle_pars(ind_p_slip, part_type), &
3355	nwet, ttemp, dens, visc, &
3356	lu_dep , &
3357	r_aero_lu, ustar_lu )
3358
3359	bud_now_lu(lsp) = - cc(lsp) * &
3360	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3361
3362
3363	ELSE !< GASES
3364
3365	!
3366	!-- Read spc_name of current species for gas parameter
3367
3368	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3369	i_pspec = 0
3370	DO pspec = 1, nposp
3371	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3372	i_pspec = pspec
3373	END IF
3374	ENDDO
3375
3376	ELSE
3377	!
3378	!-- For now species not deposited
3379	CYCLE
3380	ENDIF
3381
3382	!
3383	!-- Factor used for conversion from ppb to ug/m3 :
3384	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3385	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3386	! c 1e-9 xm_tracer 1e9 / xm_air dens
3387	!-- thus:
3388	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3389	!-- Use density at k:
3390
3391	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3392
3393	!
3394	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3395	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3396	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3397
3398	!
3399	!-- Diffusivity for DEPAC relevant gases
3400	!-- Use default value
3401	diffc = 0.11e-4
3402	!
3403	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3404	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3405	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3406	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3407	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3408	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3409	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3410	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3411
3412
3413	!
3414	!-- Get quasi-laminar boundary layer resistance Rb:
3415	CALL get_rb_cell( (lu_dep == ilu_water_sea) .OR. (lu_dep == ilu_water_inland), &
3416	z0h_lu, ustar_lu, diffc, &
3417	Rb )
3418
3419	!
3420	!-- Get Rc_tot
3421	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3422	relh, lai, sai, nwet, lu_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3423	r_aero_lu , Rb )
3424
3425
3426	!
3427	!-- Calculate budget
3428	IF ( Rc_tot <= 0.0 ) THEN
3429
3430	bud_now_lu(lsp) = 0.0_wp
3431
3432	ELSE
3433
3434	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3435
3436	bud_now_lu(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3437	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3438	ENDIF
3439
3440	ENDIF
3441	ENDDO
3442	ENDIF
3443
3444
3445	!
3446	!-- Pavement
3447	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3448
3449
3450	!
3451	!-- No vegetation on pavements:
3452	lai = 0.0_wp
3453	sai = 0.0_wp
3454
3455	slinnfac = 1.0_wp
3456
3457	!
3458	!-- Get vd
3459	DO lsp = 1, nvar
3460	!
3461	!-- Initialize
3462	vs = 0.0_wp
3463	vd_lu = 0.0_wp
3464	Rs = 0.0_wp
3465	Rb = 0.0_wp
3466	Rc_tot = 0.0_wp
3467	IF ( spc_names(lsp) == 'PM10' ) THEN
3468	part_type = 1
3469	!
3470	!-- Sedimentation velocity:
3471	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3472	particle_pars(ind_p_size, part_type), &
3473	particle_pars(ind_p_slip, part_type), &
3474	visc)
3475
3476	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3477	vs, &
3478	particle_pars(ind_p_size, part_type), &
3479	particle_pars(ind_p_slip, part_type), &
3480	nwet, ttemp, dens, visc, &
3481	lup_dep, &
3482	r_aero_lu, ustar_lu )
3483
3484	bud_now_lup(lsp) = - cc(lsp) * &
3485	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3486
3487
3488	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3489	part_type = 2
3490	!
3491	!-- Sedimentation velocity:
3492	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3493	particle_pars(ind_p_size, part_type), &
3494	particle_pars(ind_p_slip, part_type), &
3495	visc)
3496
3497
3498	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3499	vs, &
3500	particle_pars(ind_p_size, part_type), &
3501	particle_pars(ind_p_slip, part_type), &
3502	nwet, ttemp, dens, visc, &
3503	lup_dep, &
3504	r_aero_lu, ustar_lu )
3505
3506	bud_now_lup(lsp) = - cc(lsp) * &
3507	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3508
3509
3510	ELSE !<GASES
3511
3512	!
3513	!-- Read spc_name of current species for gas parameter
3514
3515	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3516	i_pspec = 0
3517	DO pspec = 1, nposp
3518	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3519	i_pspec = pspec
3520	END IF
3521	ENDDO
3522
3523	ELSE
3524	!
3525	!-- For now species not deposited
3526	CYCLE
3527	ENDIF
3528
3529	!-- Factor used for conversion from ppb to ug/m3 :
3530	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3531	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3532	! c 1e-9 xm_tracer 1e9 / xm_air dens
3533	!-- thus:
3534	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3535	!-- Use density at lowest layer:
3536
3537	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3538
3539	!
3540	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3541	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3542	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3543
3544	!
3545	!-- Diffusivity for DEPAC relevant gases
3546	!-- Use default value
3547	diffc = 0.11e-4
3548	!
3549	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3550	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3551	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3552	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3553	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3554	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3555	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3556	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3557
3558
3559	!
3560	!-- Get quasi-laminar boundary layer resistance Rb:
3561	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3562	z0h_lu, ustar_lu, diffc, &
3563	Rb )
3564
3565
3566	!
3567	!-- Get Rc_tot
3568	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3569	relh, lai, sai, nwet, lup_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3570	r_aero_lu , Rb )
3571
3572
3573	!
3574	!-- Calculate budget
3575	IF ( Rc_tot <= 0.0 ) THEN
3576
3577	bud_now_lup(lsp) = 0.0_wp
3578
3579	ELSE
3580
3581	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3582
3583	bud_now_lup(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3584	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3585	ENDIF
3586
3587
3588	ENDIF
3589	ENDDO
3590	ENDIF
3591
3592
3593	!
3594	!-- Water
3595	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3596
3597
3598	!
3599	!-- No vegetation on water:
3600	lai = 0.0_wp
3601	sai = 0.0_wp
3602
3603	slinnfac = 1.0_wp
3604
3605	!
3606	!-- Get vd
3607	DO lsp = 1, nvar
3608	!
3609	!-- Initialize
3610	vs = 0.0_wp
3611	vd_lu = 0.0_wp
3612	Rs = 0.0_wp
3613	Rb = 0.0_wp
3614	Rc_tot = 0.0_wp
3615	IF ( spc_names(lsp) == 'PM10' ) THEN
3616	part_type = 1
3617	!
3618	!-- Sedimentation velocity:
3619	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3620	particle_pars(ind_p_size, part_type), &
3621	particle_pars(ind_p_slip, part_type), &
3622	visc)
3623
3624	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3625	vs, &
3626	particle_pars(ind_p_size, part_type), &
3627	particle_pars(ind_p_slip, part_type), &
3628	nwet, ttemp, dens, visc, &
3629	luw_dep, &
3630	r_aero_lu, ustar_lu )
3631
3632	bud_now_luw(lsp) = - cc(lsp) * &
3633	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3634
3635
3636	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3637	part_type = 2
3638	!
3639	!-- Sedimentation velocity:
3640	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3641	particle_pars(ind_p_size, part_type), &
3642	particle_pars(ind_p_slip, part_type), &
3643	visc)
3644
3645
3646	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3647	vs, &
3648	particle_pars(ind_p_size, part_type), &
3649	particle_pars(ind_p_slip, part_type), &
3650	nwet, ttemp, dens, visc, &
3651	luw_dep, &
3652	r_aero_lu, ustar_lu )
3653
3654	bud_now_luw(lsp) = - cc(lsp) * &
3655	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3656
3657
3658	ELSE !<GASES
3659
3660	!
3661	!-- Read spc_name of current species for gas PARAMETER
3662
3663	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3664	i_pspec = 0
3665	DO pspec = 1, nposp
3666	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3667	i_pspec = pspec
3668	END IF
3669	ENDDO
3670
3671	ELSE
3672	!
3673	!-- For now species not deposited
3674	CYCLE
3675	ENDIF
3676
3677	!-- Factor used for conversion from ppb to ug/m3 :
3678	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3679	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3680	! c 1e-9 xm_tracer 1e9 / xm_air dens
3681	!-- thus:
3682	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3683	!-- Use density at lowest layer:
3684
3685	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3686
3687	!
3688	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3689	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3690	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3691
3692	!
3693	!-- Diffusivity for DEPAC relevant gases
3694	!-- Use default value
3695	diffc = 0.11e-4
3696	!
3697	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3698	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3699	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3700	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3701	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3702	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3703	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3704	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3705
3706
3707	!
3708	!-- Get quasi-laminar boundary layer resistance Rb:
3709	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3710	z0h_lu, ustar_lu, diffc, &
3711	Rb )
3712
3713	!
3714	!-- Get Rc_tot
3715	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3716	relh, lai, sai, nwet, luw_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3717	r_aero_lu , Rb )
3718
3719
3720	! Calculate budget
3721	IF ( Rc_tot <= 0.0 ) THEN
3722
3723	bud_now_luw(lsp) = 0.0_wp
3724
3725	ELSE
3726
3727	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3728
3729	bud_now_luw(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3730	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3731	ENDIF
3732
3733	ENDIF
3734	ENDDO
3735	ENDIF
3736
3737
3738	bud_now = 0.0_wp
3739	!
3740	!-- Calculate overall budget for surface m and adapt concentration
3741	DO lsp = 1, nspec
3742
3743
3744	bud_now(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_now_lu(lsp) + &
3745	surf_lsm_h%frac(ind_pav_green,m) * bud_now_lup(lsp) + &
3746	surf_lsm_h%frac(ind_wat_win,m) * bud_now_luw(lsp)
3747
3748	!
3749	!-- Compute new concentration:
3750	cc(lsp) = cc(lsp) + bud_now(lsp) * inv_dh
3751
3752	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, cc(lsp))
3753
3754	ENDDO
3755
3756	ENDIF
3757
3758
3759
3760
3761	!
3762	!-- For USM surfaces
3763
3764	IF ( match_usm ) THEN
3765
3766	!
3767	!-- Get surface element information at i,j:
3768	m = surf_usm_h%start_index(j,i)
3769	k = surf_usm_h%k(m)
3770
3771	!
3772	!-- Get needed variables for surface element m
3773	ustar_lu = surf_usm_h%us(m)
3774	z0h_lu = surf_usm_h%z0h(m)
3775	r_aero_lu = surf_usm_h%r_a(m)
3776	glrad = surf_usm_h%rad_sw_in(m)
3777	lai = surf_usm_h%lai(m)
3778	sai = lai + 1
3779
3780	!
3781	!-- For small grid spacing neglect R_a
3782	IF ( dzw(k) <= 1.0 ) THEN
3783	r_aero_lu = 0.0_wp
3784	ENDIF
3785
3786	!
3787	!-- Initialize lu's
3788	luu_palm = 0
3789	luu_dep = 0
3790	lug_palm = 0
3791	lug_dep = 0
3792	lud_palm = 0
3793	lud_dep = 0
3794
3795	!
3796	!-- Initialize budgets
3797	bud_now_luu = 0.0_wp
3798	bud_now_lug = 0.0_wp
3799	bud_now_lud = 0.0_wp
3800
3801
3802	!
3803	!-- Get land use for i,j and assign to DEPAC lu
3804	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
3805	!
3806	!-- For green urban surfaces (e.g. green roofs
3807	!-- assume LU short grass
3808	lug_palm = ind_lu_s_grass
3809	IF ( lug_palm == ind_lu_user ) THEN
3810	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3811	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
3812	ELSEIF ( lug_palm == ind_lu_b_soil ) THEN
3813	lug_dep = 9
3814	ELSEIF ( lug_palm == ind_lu_mixed_crops ) THEN
3815	lug_dep = 2
3816	ELSEIF ( lug_palm == ind_lu_s_grass ) THEN
3817	lug_dep = 1
3818	ELSEIF ( lug_palm == ind_lu_ev_needle_trees ) THEN
3819	lug_dep = 4
3820	ELSEIF ( lug_palm == ind_lu_de_needle_trees ) THEN
3821	lug_dep = 4
3822	ELSEIF ( lug_palm == ind_lu_ev_broad_trees ) THEN
3823	lug_dep = 12
3824	ELSEIF ( lug_palm == ind_lu_de_broad_trees ) THEN
3825	lug_dep = 5
3826	ELSEIF ( lug_palm == ind_lu_t_grass ) THEN
3827	lug_dep = 1
3828	ELSEIF ( lug_palm == ind_lu_desert ) THEN
3829	lug_dep = 9
3830	ELSEIF ( lug_palm == ind_lu_tundra ) THEN
3831	lug_dep = 8
3832	ELSEIF ( lug_palm == ind_lu_irr_crops ) THEN
3833	lug_dep = 2
3834	ELSEIF ( lug_palm == ind_lu_semidesert ) THEN
3835	lug_dep = 8
3836	ELSEIF ( lug_palm == ind_lu_ice ) THEN
3837	lug_dep = 10
3838	ELSEIF ( lug_palm == ind_lu_marsh ) THEN
3839	lug_dep = 8
3840	ELSEIF ( lug_palm == ind_lu_ev_shrubs ) THEN
3841	lug_dep = 14
3842	ELSEIF ( lug_palm == ind_lu_de_shrubs ) THEN
3843	lug_dep = 14
3844	ELSEIF ( lug_palm == ind_lu_mixed_forest ) THEN
3845	lug_dep = 4
3846	ELSEIF ( lug_palm == ind_lu_intrup_forest ) THEN
3847	lug_dep = 8
3848	ENDIF
3849	ENDIF
3850
3851	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3852	!
3853	!-- For walls in USM assume concrete walls/roofs,
3854	!-- assumed LU class desert as also assumed for
3855	!-- pavements in LSM
3856	luu_palm = ind_lup_conc
3857	IF ( luu_palm == ind_lup_user ) THEN
3858	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3859	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
3860	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
3861	luu_dep = 9
3862	ELSEIF ( luu_palm == ind_lup_asph ) THEN
3863	luu_dep = 9
3864	ELSEIF ( luu_palm == ind_lup_conc ) THEN
3865	luu_dep = 9
3866	ELSEIF ( luu_palm == ind_lup_sett ) THEN
3867	luu_dep = 9
3868	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
3869	luu_dep = 9
3870	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
3871	luu_dep = 9
3872	ELSEIF ( luu_palm == ind_lup_metal ) THEN
3873	luu_dep = 9
3874	ELSEIF ( luu_palm == ind_lup_wood ) THEN
3875	luu_dep = 9
3876	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
3877	luu_dep = 9
3878	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
3879	luu_dep = 9
3880	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
3881	luu_dep = 9
3882	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
3883	luu_dep = 9
3884	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
3885	luu_dep = 9
3886	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
3887	luu_dep = 9
3888	ELSEIF ( luu_palm == ind_lup_clay ) THEN
3889	luu_dep = 9
3890	ENDIF
3891	ENDIF
3892
3893	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
3894	!
3895	!-- For windows in USM assume metal as this is
3896	!-- as close as we get, assumed LU class desert
3897	!-- as also assumed for pavements in LSM
3898	lud_palm = ind_lup_metal
3899	IF ( lud_palm == ind_lup_user ) THEN
3900	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3901	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
3902	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
3903	lud_dep = 9
3904	ELSEIF ( lud_palm == ind_lup_asph ) THEN
3905	lud_dep = 9
3906	ELSEIF ( lud_palm == ind_lup_conc ) THEN
3907	lud_dep = 9
3908	ELSEIF ( lud_palm == ind_lup_sett ) THEN
3909	lud_dep = 9
3910	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
3911	lud_dep = 9
3912	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
3913	lud_dep = 9
3914	ELSEIF ( lud_palm == ind_lup_metal ) THEN
3915	lud_dep = 9
3916	ELSEIF ( lud_palm == ind_lup_wood ) THEN
3917	lud_dep = 9
3918	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
3919	lud_dep = 9
3920	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
3921	lud_dep = 9
3922	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
3923	lud_dep = 9
3924	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
3925	lud_dep = 9
3926	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
3927	lud_dep = 9
3928	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
3929	lud_dep = 9
3930	ELSEIF ( lud_palm == ind_lup_clay ) THEN
3931	lud_dep = 9
3932	ENDIF
3933	ENDIF
3934
3935
3936	!
3937	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
3938	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
3939	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
3940	! nwet = 1
3941	!ELSE
3942	nwet = 0
3943	!ENDIF
3944
3945	!
3946	!-- Compute length of time step
3947	IF ( call_chem_at_all_substeps ) THEN
3948	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3949	ELSE
3950	dt_chem = dt_3d
3951	ENDIF
3952
3953
3954	dh = dzw(k)
3955	inv_dh = 1.0_wp / dh
3956	dt_dh = dt_chem/dh
3957
3958	!
3959	!-- Concentration at i,j,k
3960	DO lsp = 1, nspec
3961	cc(lsp) = chem_species(lsp)%conc(k,j,i)
3962	ENDDO
3963
3964	!
3965	!-- Temperature at i,j,k
3966	ttemp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3967
3968	ts = ttemp - 273.15 !< in degrees celcius
3969
3970	!
3971	!-- Viscosity of air
3972	visc = 1.496e-6 * ttemp**1.5 / (ttemp+120.0)
3973
3974	!
3975	!-- Air density at k
3976	dens = rho_air_zw(k)
3977
3978	!
3979	!-- Calculate relative humidity from specific humidity for DEPAC
3980	qv_tmp = MAX(q(k,j,i),0.0_wp)
3981	relh = relativehumidity_from_specifichumidity(qv_tmp, ttemp, hyp(nzb) )
3982
3983
3984
3985	!
3986	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3987	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3988
3989	!
3990	!-- Walls/roofs
3991	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3992
3993
3994	!
3995	!-- No vegetation on non-green walls:
3996	lai = 0.0_wp
3997	sai = 0.0_wp
3998
3999	slinnfac = 1.0_wp
4000
4001	!
4002	!-- Get vd
4003	DO lsp = 1, nvar
4004	!
4005	!-- Initialize
4006	vs = 0.0_wp
4007	vd_lu = 0.0_wp
4008	Rs = 0.0_wp
4009	Rb = 0.0_wp
4010	Rc_tot = 0.0_wp
4011	IF (spc_names(lsp) == 'PM10' ) THEN
4012	part_type = 1
4013	!
4014	!-- Sedimentation velocity
4015	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4016	particle_pars(ind_p_size, part_type), &
4017	particle_pars(ind_p_slip, part_type), &
4018	visc)
4019
4020	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4021	vs, &
4022	particle_pars(ind_p_size, part_type), &
4023	particle_pars(ind_p_slip, part_type), &
4024	nwet, ttemp, dens, visc, &
4025	luu_dep, &
4026	r_aero_lu, ustar_lu )
4027
4028	bud_now_luu(lsp) = - cc(lsp) * &
4029	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4030
4031
4032	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4033	part_type = 2
4034	!
4035	!-- Sedimentation velocity
4036	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4037	particle_pars(ind_p_size, part_type), &
4038	particle_pars(ind_p_slip, part_type), &
4039	visc)
4040
4041
4042	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4043	vs, &
4044	particle_pars(ind_p_size, part_type), &
4045	particle_pars(ind_p_slip, part_type), &
4046	nwet, ttemp, dens, visc, &
4047	luu_dep , &
4048	r_aero_lu, ustar_lu )
4049
4050	bud_now_luu(lsp) = - cc(lsp) * &
4051	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4052
4053
4054	ELSE !< GASES
4055
4056	!
4057	!-- Read spc_name of current species for gas parameter
4058
4059	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4060	i_pspec = 0
4061	DO pspec = 1, nposp
4062	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4063	i_pspec = pspec
4064	END IF
4065	ENDDO
4066	ELSE
4067	!
4068	!-- For now species not deposited
4069	CYCLE
4070	ENDIF
4071
4072	!
4073	!-- Factor used for conversion from ppb to ug/m3 :
4074	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4075	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4076	! c 1e-9 xm_tracer 1e9 / xm_air dens
4077	!-- thus:
4078	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4079	!-- Use density at k:
4080
4081	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4082
4083	!
4084	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4085	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4086	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4087
4088	!
4089	!-- Diffusivity for DEPAC relevant gases
4090	!-- Use default value
4091	diffc = 0.11e-4
4092	!
4093	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4094	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4095	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4096	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4097	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4098	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4099	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4100	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4101
4102
4103	!
4104	!-- Get quasi-laminar boundary layer resistance Rb:
4105	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
4106	z0h_lu, ustar_lu, diffc, &
4107	Rb )
4108
4109	!
4110	!-- Get Rc_tot
4111	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
4112	relh, lai, sai, nwet, luu_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4113	r_aero_lu , Rb )
4114
4115
4116	!
4117	!-- Calculate budget
4118	IF ( Rc_tot <= 0.0 ) THEN
4119
4120	bud_now_luu(lsp) = 0.0_wp
4121
4122	ELSE
4123
4124	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4125
4126	bud_now_luu(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4127	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4128	ENDIF
4129
4130	ENDIF
4131	ENDDO
4132	ENDIF
4133
4134
4135	!
4136	!-- Green usm surfaces
4137	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4138
4139
4140	slinnfac = 1.0_wp
4141
4142	!
4143	!-- Get vd
4144	DO lsp = 1, nvar
4145	!
4146	!-- Initialize
4147	vs = 0.0_wp
4148	vd_lu = 0.0_wp
4149	Rs = 0.0_wp
4150	Rb = 0.0_wp
4151	Rc_tot = 0.0_wp
4152	IF ( spc_names(lsp) == 'PM10' ) THEN
4153	part_type = 1
4154	! Sedimentation velocity
4155	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4156	particle_pars(ind_p_size, part_type), &
4157	particle_pars(ind_p_slip, part_type), &
4158	visc)
4159
4160	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4161	vs, &
4162	particle_pars(ind_p_size, part_type), &
4163	particle_pars(ind_p_slip, part_type), &
4164	nwet, ttemp, dens, visc, &
4165	lug_dep, &
4166	r_aero_lu, ustar_lu )
4167
4168	bud_now_lug(lsp) = - cc(lsp) * &
4169	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4170
4171
4172	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4173	part_type = 2
4174	! Sedimentation velocity
4175	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4176	particle_pars(ind_p_size, part_type), &
4177	particle_pars(ind_p_slip, part_type), &
4178	visc)
4179
4180
4181	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4182	vs, &
4183	particle_pars(ind_p_size, part_type), &
4184	particle_pars(ind_p_slip, part_type), &
4185	nwet, ttemp, dens, visc, &
4186	lug_dep, &
4187	r_aero_lu, ustar_lu )
4188
4189	bud_now_lug(lsp) = - cc(lsp) * &
4190	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4191
4192
4193	ELSE !< GASES
4194
4195	!
4196	!-- Read spc_name of current species for gas parameter
4197
4198	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4199	i_pspec = 0
4200	DO pspec = 1, nposp
4201	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4202	i_pspec = pspec
4203	END IF
4204	ENDDO
4205	ELSE
4206	!
4207	!-- For now species not deposited
4208	CYCLE
4209	ENDIF
4210
4211	!
4212	!-- Factor used for conversion from ppb to ug/m3 :
4213	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4214	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4215	! c 1e-9 xm_tracer 1e9 / xm_air dens
4216	!-- thus:
4217	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4218	!-- Use density at k:
4219
4220	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4221
4222	!
4223	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4224	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4225	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4226
4227	!
4228	!-- Diffusivity for DEPAC relevant gases
4229	!-- Use default value
4230	diffc = 0.11e-4
4231	!
4232	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4233	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4234	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4235	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4236	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4237	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4238	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4239	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4240
4241
4242	!
4243	!-- Get quasi-laminar boundary layer resistance Rb:
4244	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4245	z0h_lu, ustar_lu, diffc, &
4246	Rb )
4247
4248
4249	!
4250	!-- Get Rc_tot
4251	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
4252	relh, lai, sai, nwet, lug_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4253	r_aero_lu , Rb )
4254
4255
4256	!
4257	!-- Calculate budget
4258	IF ( Rc_tot <= 0.0 ) THEN
4259
4260	bud_now_lug(lsp) = 0.0_wp
4261
4262	ELSE
4263
4264	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4265
4266	bud_now_lug(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4267	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4268	ENDIF
4269
4270
4271	ENDIF
4272	ENDDO
4273	ENDIF
4274
4275
4276	!
4277	!-- Windows
4278	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4279
4280
4281	!
4282	!-- No vegetation on windows:
4283	lai = 0.0_wp
4284	sai = 0.0_wp
4285
4286	slinnfac = 1.0_wp
4287
4288	!
4289	!-- Get vd
4290	DO lsp = 1, nvar
4291	!
4292	!-- Initialize
4293	vs = 0.0_wp
4294	vd_lu = 0.0_wp
4295	Rs = 0.0_wp
4296	Rb = 0.0_wp
4297	Rc_tot = 0.0_wp
4298	IF ( spc_names(lsp) == 'PM10' ) THEN
4299	part_type = 1
4300	!
4301	!-- Sedimentation velocity
4302	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4303	particle_pars(ind_p_size, part_type), &
4304	particle_pars(ind_p_slip, part_type), &
4305	visc)
4306
4307	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4308	vs, &
4309	particle_pars(ind_p_size, part_type), &
4310	particle_pars(ind_p_slip, part_type), &
4311	nwet, ttemp, dens, visc, &
4312	lud_dep, &
4313	r_aero_lu, ustar_lu )
4314
4315	bud_now_lud(lsp) = - cc(lsp) * &
4316	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4317
4318
4319	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4320	part_type = 2
4321	!
4322	!-- Sedimentation velocity
4323	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4324	particle_pars(ind_p_size, part_type), &
4325	particle_pars(ind_p_slip, part_type), &
4326	visc)
4327
4328
4329	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4330	vs, &
4331	particle_pars(ind_p_size, part_type), &
4332	particle_pars(ind_p_slip, part_type), &
4333	nwet, ttemp, dens, visc, &
4334	lud_dep, &
4335	r_aero_lu, ustar_lu )
4336
4337	bud_now_lud(lsp) = - cc(lsp) * &
4338	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4339
4340
4341	ELSE !< GASES
4342
4343	!
4344	!-- Read spc_name of current species for gas PARAMETER
4345
4346	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4347	i_pspec = 0
4348	DO pspec = 1, nposp
4349	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4350	i_pspec = pspec
4351	END IF
4352	ENDDO
4353	ELSE
4354	! For now species not deposited
4355	CYCLE
4356	ENDIF
4357
4358	!
4359	!-- Factor used for conversion from ppb to ug/m3 :
4360	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4361	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4362	! c 1e-9 xm_tracer 1e9 / xm_air dens
4363	!-- thus:
4364	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4365	!-- Use density at k:
4366
4367	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4368
4369	!
4370	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4371	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4372	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4373
4374	!
4375	!-- Diffusivity for DEPAC relevant gases
4376	!-- Use default value
4377	diffc = 0.11e-4
4378	!
4379	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4380	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4381	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4382	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4383	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4384	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4385	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4386	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4387
4388
4389	!
4390	!-- Get quasi-laminar boundary layer resistance Rb:
4391	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4392	z0h_lu, ustar_lu, diffc, &
4393	Rb )
4394
4395	!
4396	!-- Get Rc_tot
4397	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
4398	relh, lai, sai, nwet, lud_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4399	r_aero_lu , Rb )
4400
4401
4402	!
4403	!-- Calculate budget
4404	IF ( Rc_tot <= 0.0 ) THEN
4405
4406	bud_now_lud(lsp) = 0.0_wp
4407
4408	ELSE
4409
4410	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4411
4412	bud_now_lud(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4413	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4414	ENDIF
4415
4416	ENDIF
4417	ENDDO
4418	ENDIF
4419
4420
4421	bud_now = 0.0_wp
4422	!
4423	!-- Calculate overall budget for surface m and adapt concentration
4424	DO lsp = 1, nspec
4425
4426
4427	bud_now(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_now_luu(lsp) + &
4428	surf_usm_h%frac(ind_pav_green,m) * bud_now_lug(lsp) + &
4429	surf_usm_h%frac(ind_wat_win,m) * bud_now_lud(lsp)
4430
4431	!
4432	!-- Compute new concentration
4433	cc(lsp) = cc(lsp) + bud_now(lsp) * inv_dh
4434
4435	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, cc(lsp) )
4436
4437	ENDDO
4438
4439	ENDIF
4440
4441
4442
4443	END SUBROUTINE chem_depo
4444
4445
4446
4447	!----------------------------------------------------------------------------------
4448	!
4449	!> DEPAC:
4450	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4451	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4452	!
4453	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4454	!> van Zanten et al., 2010.
4455	!---------------------------------------------------------------------------------
4456	!
4457	!----------------------------------------------------------------------------------
4458	!
4459	!> depac: compute total canopy (or surface) resistance Rc for gases
4460	!----------------------------------------------------------------------------------
4461
4462	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, glrad, sinphi, &
4463	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, catm, diffc, &
4464	ra, rb )
4465
4466
4467	!
4468	!--Some of depac arguments are OPTIONAL:
4469	!
4470	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4471	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4472	!
4473	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4474	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4475	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4476	!
4477	!-- C. compute effective Rc based on compensation points (used for OPS):
4478	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4479	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4480	! ra, rb, rc_eff)
4481	!-- X1. Extra (OPTIONAL) output variables:
4482	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4483	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4484	! ra, rb, rc_eff, &
4485	! gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4486	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4487	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4488	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4489	! ra, rb, rc_eff, &
4490	! gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4491	! calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4492
4493
4494	IMPLICIT NONE
4495
4496	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4497	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4498	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4499	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4500	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4501	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4502	!< iratns = 1: low NH3/SO2
4503	!< iratns = 2: high NH3/SO2
4504	!< iratns = 3: very low NH3/SO2
4505	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S. hemisphere not possible)
4506	REAL(wp), INTENT(IN) :: t !< temperature (C)
4507	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
4508	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
4509	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4510	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4511	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
4512	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and stems)
4513	REAL(wp), INTENT(IN) :: diffc !< diffusivity
4514	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
4515	REAL(wp), INTENT(IN) :: catm !< actual atmospheric concentration (ug/m3)
4516	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
4517	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
4518
4519	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4520	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4521	!< [= 0 for species that don't have a compensation
4522
4523	!
4524	!-- Local variables:
4525	!
4526	!-- Component number taken from component name, paramteres matched with include files
4527	INTEGER(iwp) :: icmp
4528
4529	!
4530	!-- Component numbers:
4531	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
4532	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
4533	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
4534	INTEGER(iwp), PARAMETER :: icmp_no = 4
4535	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
4536	INTEGER(iwp), PARAMETER :: icmp_co = 6
4537	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
4538	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
4539	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
4540	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
4541
4542	LOGICAL :: ready !< Rc has been set:
4543	!< = 1 -> constant Rc
4544	!< = 2 -> temperature dependent Rc
4545	!
4546	!-- Vegetation indicators:
4547	LOGICAL :: lai_present !< leaves are present for current land use type
4548	LOGICAL :: sai_present !< vegetation is present for current land use type
4549
4550	REAL(wp) :: laimax !< maximum leaf area index (-)
4551	REAL(wp) :: gw !< external leaf conductance (m/s)
4552	REAL(wp) :: gstom !< stomatal conductance (m/s)
4553	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
4554	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
4555	REAL(wp) :: cw !< external leaf surface compensation point (ug/m3)
4556	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
4557	REAL(wp) :: csoil !< soil compensation point (ug/m3)
4558
4559
4560
4561	!
4562	!-- Define component number
4563	SELECT CASE ( TRIM( compnam ) )
4564
4565	CASE ( 'O3', 'o3' )
4566	icmp = icmp_o3
4567
4568	CASE ( 'SO2', 'so2' )
4569	icmp = icmp_so2
4570
4571	CASE ( 'NO2', 'no2' )
4572	icmp = icmp_no2
4573
4574	CASE ( 'NO', 'no' )
4575	icmp = icmp_no
4576
4577	CASE ( 'NH3', 'nh3' )
4578	icmp = icmp_nh3
4579
4580	CASE ( 'CO', 'co' )
4581	icmp = icmp_co
4582
4583	CASE ( 'NO3', 'no3' )
4584	icmp = icmp_no3
4585
4586	CASE ( 'HNO3', 'hno3' )
4587	icmp = icmp_hno3
4588
4589	CASE ( 'N2O5', 'n2o5' )
4590	icmp = icmp_n2o5
4591
4592	CASE ( 'H2O2', 'h2o2' )
4593	icmp = icmp_h2o2
4594
4595	CASE default
4596	!
4597	!-- Component not part of DEPAC --> not deposited
4598	RETURN
4599
4600	END SELECT
4601
4602	!
4603	!-- Inititalize
4604	gw = 0.0_wp
4605	gstom = 0.0_wp
4606	gsoil_eff = 0.0_wp
4607	gc_tot = 0.0_wp
4608	cw = 0.0_wp
4609	cstom = 0.0_wp
4610	csoil = 0.0_wp
4611
4612
4613	!
4614	!-- Check whether vegetation is present:
4615	lai_present = ( lai > 0.0 )
4616	sai_present = ( sai > 0.0 )
4617
4618	!
4619	!-- Set Rc (i.e. rc_tot) in special cases:
4620	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4621
4622	!
4623	!-- If Rc is not set:
4624	IF ( .NOT. ready ) then
4625
4626	!
4627	!-- External conductance:
4628	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
4629
4630	!
4631	!-- Stomatal conductance:
4632	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, glrad, sinphi, t, rh, diffc, gstom, p )
4633	!
4634	!-- Effective soil conductance:
4635	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
4636
4637	!
4638	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
4639	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
4640
4641	!
4642	!-- Needed to include compensation point for NH3
4643	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
4644	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
4645	! lai_present, sai_present, &
4646	! ccomp_tot, &
4647	! catm=catm,c_ave_prev_nh3=c_ave_prev_nh3, &
4648	! c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
4649	! tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
4650	!
4651	!-- Effective Rc based on compensation points:
4652	! IF ( present(rc_eff) ) then
4653	! check on required arguments:
4654	! IF ( (.not. present(catm)) .OR. (.not. present(ra)) .OR. (.not. present(rb)) ) then
4655	! stop 'output argument rc_eff requires input arguments catm, ra and rb'
4656	! END IF
4657	!-- Compute rc_eff :
4658	! CALL rc_comp_point_rc_eff(ccomp_tot,catm,ra,rb,rc_tot,rc_eff)
4659	! ENDIF
4660	ENDIF
4661
4662	END SUBROUTINE drydepos_gas_depac
4663
4664
4665
4666	!-------------------------------------------------------------------
4667	!> rc_special: compute total canopy resistance in special CASEs
4668	!-------------------------------------------------------------------
4669	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4670
4671	IMPLICIT NONE
4672
4673	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4674
4675	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4676	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4677	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4678
4679	REAL(wp), INTENT(IN) :: t !< temperature (C)
4680
4681	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4682	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4683
4684	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
4685	!< = 1 -> constant Rc
4686	!< = 2 -> temperature dependent Rc
4687
4688	!
4689	!-- rc_tot is not yet set:
4690	ready = .FALSE.
4691
4692	!
4693	!-- Default compensation point in special CASEs = 0:
4694	ccomp_tot = 0.0_wp
4695
4696	SELECT CASE( TRIM( compnam ) )
4697	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
4698	!
4699	!-- No separate resistances for HNO3; just one total canopy resistance:
4700	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
4701	!
4702	!-- T < 5 C and snow:
4703	rc_tot = 50.0_wp
4704	ELSE
4705	!
4706	!-- all other circumstances:
4707	rc_tot = 10.0_wp
4708	ENDIF
4709	ready = .TRUE.
4710
4711	CASE( 'NO', 'CO' )
4712	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
4713	rc_tot = 2000.0_wp
4714	ready = .TRUE.
4715	ELSEIF ( nwet == 1 ) THEN !< wet
4716	rc_tot = 2000.0_wp
4717	ready = .TRUE.
4718	ENDIF
4719	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4720	!
4721	!-- snow surface:
4722	IF ( nwet == 9 ) THEN
4723	!
4724	!-- To be activated when snow is implemented
4725	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
4726	ready = .TRUE.
4727	ENDIF
4728	CASE default
4729	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4730	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
4731	END SELECT
4732
4733	END SUBROUTINE rc_special
4734
4735
4736
4737	!-------------------------------------------------------------------
4738	!> rc_gw: compute external conductance
4739	!-------------------------------------------------------------------
4740	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
4741
4742	IMPLICIT NONE
4743
4744	!
4745	!-- Input/output variables:
4746	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4747
4748	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4749	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
4750	!< iratns = 1: low NH3/SO2
4751	!< iratns = 2: high NH3/SO2
4752	!< iratns = 3: very low NH3/SO2
4753
4754	LOGICAL, INTENT(IN) :: sai_present
4755
4756	REAL(wp), INTENT(IN) :: t !< temperature (C)
4757	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4758	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
4759
4760	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4761
4762
4763	SELECT CASE( TRIM( compnam ) )
4764
4765	CASE( 'NO2' )
4766	CALL rw_constant( 2000.0_wp, sai_present, gw )
4767
4768	CASE( 'NO', 'CO' )
4769	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
4770
4771	CASE( 'O3' )
4772	CALL rw_constant( 2500.0_wp, sai_present, gw )
4773
4774	CASE( 'SO2' )
4775	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
4776
4777	CASE( 'NH3' )
4778	CALL rw_nh3_sutton( t, rh, sai_present, gw )
4779
4780	!
4781	!-- conversion from leaf resistance to canopy resistance by multiplying with sai:
4782	gw = sai * gw
4783
4784	CASE default
4785	message_string = 'Component '// TRIM(compnam) // ' not supported'
4786	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
4787	END SELECT
4788
4789	END SUBROUTINE rc_gw
4790
4791
4792
4793	!-------------------------------------------------------------------
4794	!> rw_so2: compute external leaf conductance for SO2
4795	!-------------------------------------------------------------------
4796	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
4797
4798	IMPLICIT NONE
4799
4800	!
4801	!-- Input/output variables:
4802	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4803	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
4804	!< iratns = 1: low NH3/SO2
4805	!< iratns = 2: high NH3/SO2
4806	!< iratns = 3: very low NH3/SO2
4807	LOGICAL, INTENT(IN) :: sai_present
4808
4809	REAL(wp), INTENT(IN) :: t !< temperature (C)
4810	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4811
4812	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4813
4814	!
4815	!-- Local variables:
4816	REAL(wp) :: rw !< external leaf resistance (s/m)
4817
4818
4819	!
4820	!-- Check if vegetation present:
4821	IF ( sai_present ) THEN
4822
4823	IF ( nwet == 0 ) THEN
4824	!--------------------------
4825	! dry surface
4826	!--------------------------
4827	! T > -1 C
4828	IF ( t > -1.0_wp ) THEN
4829	IF ( rh < 81.3_wp ) THEN
4830	rw = 25000.0_wp * exp( -0.0693_wp * rh )
4831	ELSE
4832	rw = 0.58e12 * exp( -0.278_wp * rh ) + 10.0_wp
4833	ENDIF
4834	ELSE
4835	! -5 C < T <= -1 C
4836	IF ( t > -5.0_wp ) THEN
4837	rw = 200.0_wp
4838	ELSE
4839	! T <= -5 C
4840	rw = 500.0_wp
4841	ENDIF
4842	ENDIF
4843	ELSE
4844	!--------------------------
4845	! wet surface
4846	!--------------------------
4847	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
4848	ENDIF
4849
4850	! very low NH3/SO2 ratio:
4851	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
4852
4853	! Conductance:
4854	gw = 1.0_wp / rw
4855	ELSE
4856	! no vegetation:
4857	gw = 0.0_wp
4858	ENDIF
4859
4860	END SUBROUTINE rw_so2
4861
4862
4863
4864	!-------------------------------------------------------------------
4865	!> rw_nh3_sutton: compute external leaf conductance for NH3,
4866	!> following Sutton & Fowler, 1993
4867	!-------------------------------------------------------------------
4868	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
4869
4870	IMPLICIT NONE
4871
4872	!
4873	!-- Input/output variables:
4874	LOGICAL, INTENT(IN) :: sai_present
4875
4876	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
4877	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4878
4879	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4880
4881	!
4882	!-- Local variables:
4883	REAL(wp) :: rw !< external leaf resistance (s/m)
4884	REAL(wp) :: sai_grass_haarweg !< surface area index at experimental site Haarweg
4885
4886	!
4887	!-- Fix sai_grass at value valid for Haarweg data for which gamma_w parametrization is derived
4888	sai_grass_haarweg = 3.5_wp
4889
4890	!
4891	!-- Calculation rw:
4892	! 100 - rh
4893	! rw = 2.0 * exp(----------)
4894	! 12
4895
4896	IF ( sai_present ) THEN
4897
4898	! External resistance according to Sutton & Fowler, 1993
4899	rw = 2.0_wp * exp( ( 100.0_wp - rh ) / 12.0_wp )
4900	rw = sai_grass_haarweg * rw
4901
4902	! Frozen soil (from Depac v1):
4903	IF ( tsurf < 0.0_wp ) rw = 200.0_wp
4904
4905	! Conductance:
4906	gw = 1.0_wp / rw
4907	ELSE
4908	! no vegetation:
4909	gw = 0.0_wp
4910	ENDIF
4911
4912	END SUBROUTINE rw_nh3_sutton
4913
4914
4915
4916	!-------------------------------------------------------------------
4917	!> rw_constant: compute constant external leaf conductance
4918	!-------------------------------------------------------------------
4919	SUBROUTINE rw_constant( rw_val, sai_present, gw )
4920
4921	IMPLICIT NONE
4922
4923	!
4924	!-- Input/output variables:
4925	LOGICAL, INTENT(IN) :: sai_present
4926
4927	REAL(wp), INTENT(IN) :: rw_val !< constant value of Rw
4928
4929	REAL(wp), INTENT(OUT) :: gw !< wernal leaf conductance (m/s)
4930
4931	!
4932	!-- Compute conductance:
4933	IF ( sai_present .AND. .NOT.missing(rw_val) ) THEN
4934	gw = 1.0_wp / rw_val
4935	ELSE
4936	gw = 0.0_wp
4937	ENDIF
4938
4939	END SUBROUTINE rw_constant
4940
4941
4942
4943	!-------------------------------------------------------------------
4944	!> rc_gstom: compute stomatal conductance
4945	!-------------------------------------------------------------------
4946	SUBROUTINE rc_gstom( icmp, compnam, lu, lai_present, lai, glrad, sinphi, t, rh, diffc, gstom, p )
4947
4948	IMPLICIT NONE
4949
4950	!
4951	!-- input/output variables:
4952	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4953
4954	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4955	INTEGER(iwp), INTENT(IN) :: lu !< land use type , lu = 1,...,nlu
4956
4957	LOGICAL, INTENT(IN) :: lai_present
4958
4959	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
4960	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
4961	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4962	REAL(wp), INTENT(IN) :: t !< temperature (C)
4963	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4964	REAL(wp), INTENT(IN) :: diffc !< diffusion coefficient of the gas involved
4965
4966	REAL(wp), OPTIONAL,INTENT(IN) :: p !< pressure (Pa)
4967
4968	REAL(wp), INTENT(OUT) :: gstom !< stomatal conductance (m/s)
4969
4970	!
4971	!-- Local variables
4972	REAL(wp) :: vpd !< vapour pressure deficit (kPa)
4973
4974	REAL(wp), PARAMETER :: dO3 = 0.13e-4 !< diffusion coefficient of ozon (m2/s)
4975
4976
4977	SELECT CASE( TRIM(compnam) )
4978
4979	CASE( 'NO', 'CO' )
4980	!
4981	!-- For no stomatal uptake is neglected:
4982	gstom = 0.0_wp
4983
4984	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4985
4986	!
4987	!-- if vegetation present:
4988	IF ( lai_present ) THEN
4989
4990	IF ( glrad > 0.0_wp ) THEN
4991	CALL rc_get_vpd( t, rh, vpd )
4992	CALL rc_gstom_emb( lu, glrad, t, vpd, lai_present, lai, sinphi, gstom, p )
4993	gstom = gstom * diffc / dO3 !< Gstom of Emberson is derived for ozone
4994	ELSE
4995	gstom = 0.0_wp
4996	ENDIF
4997	ELSE
4998	!
4999	!--no vegetation; zero conductance (infinite resistance):
5000	gstom = 0.0_wp
5001	ENDIF
5002
5003	CASE default
5004	message_string = 'Component '// TRIM(compnam) // ' not supported'
5005	CALL message( 'rc_gstom', 'CM0459', 1, 2, 0, 6, 0 )
5006	END SELECT
5007
5008	END SUBROUTINE rc_gstom
5009
5010
5011
5012	!-------------------------------------------------------------------
5013	!> rc_gstom_emb: stomatal conductance according to Emberson
5014	!-------------------------------------------------------------------
5015	SUBROUTINE rc_gstom_emb( lu, glrad, T, vpd, lai_present, lai, sinp, Gsto, p )
5016	!
5017	!-- History
5018	!> Original code from Lotos-Euros, TNO, M. Schaap
5019	!> 2009-08, M.C. van Zanten, Rivm
5020	!> Updated and extended.
5021	!> 2009-09, Arjo Segers, TNO
5022	!> Limitted temperature influence to range to avoid
5023	!> floating point exceptions.
5024	!
5025	!> Method
5026	!
5027	!> Code based on Emberson et al, 2000, Env. Poll., 403-413
5028	!> Notation conform Unified EMEP Model Description Part 1, ch 8
5029	!
5030	!> In the calculation of f_light the modification of L. Zhang 2001, AE to the PARshade and PARsun
5031	!> parametrizations of Norman 1982 are applied
5032	!
5033	!> f_phen and f_SWP are set to 1
5034	!
5035	!> Land use types DEPAC versus Emberson (Table 5.1, EMEP model description)
5036	!> DEPAC Emberson
5037	!> 1 = grass GR = grassland
5038	!> 2 = arable land TC = temperate crops ( lai according to RC = rootcrops)
5039	!< 3 = permanent crops TC = temperate crops ( lai according to RC = rootcrops)
5040	!< 4 = coniferous forest CF = tempareate/boREAL(wp) coniferous forest
5041	!> 5 = deciduous forest DF = temperate/boREAL(wp) deciduous forest
5042	!> 6 = water W = water
5043	!> 7 = urban U = urban
5044	!> 8 = other GR = grassland
5045	!> 9 = desert DE = desert
5046
5047	IMPLICIT NONE
5048
5049	!
5050	!-- Emberson specific declarations
5051
5052	!
5053	!-- Input/output variables:
5054	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5055
5056	LOGICAL, INTENT(IN) :: lai_present
5057
5058	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
5059	REAL(wp), INTENT(IN) :: t !< temperature (C)
5060	REAL(wp), INTENT(IN) :: vpd !< vapour pressure deficit (kPa)
5061
5062	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5063	REAL(wp), INTENT(IN) :: sinp !< sin of solar elevation angle
5064
5065	REAL(wp), OPTIONAL, INTENT(IN) :: p !< pressure (Pa)
5066
5067	REAL(wp), INTENT(OUT) :: gsto !< stomatal conductance (m/s)
5068
5069	!
5070	!-- Local variables:
5071	REAL(wp) :: f_light
5072	REAL(wp) :: f_phen
5073	REAL(wp) :: f_temp
5074	REAL(wp) :: f_vpd
5075	REAL(wp) :: f_swp
5076	REAL(wp) :: bt
5077	REAL(wp) :: f_env
5078	REAL(wp) :: pardir
5079	REAL(wp) :: pardiff
5080	REAL(wp) :: parshade
5081	REAL(wp) :: parsun
5082	REAL(wp) :: laisun
5083	REAL(wp) :: laishade
5084	REAL(wp) :: sinphi
5085	REAL(wp) :: pres
5086	REAL(wp), PARAMETER :: p_sealevel = 1.01325e05 !< Pa
5087
5088
5089	!
5090	!-- Check whether vegetation is present:
5091	IF ( lai_present ) THEN
5092
5093	! calculation of correction factors for stomatal conductance
5094	IF ( sinp <= 0.0_wp ) THEN
5095	sinphi = 0.0001_wp
5096	ELSE
5097	sinphi = sinp
5098	END IF
5099
5100	!
5101	!-- ratio between actual and sea-level pressure is used
5102	!-- to correct for height in the computation of par;
5103	!-- should not exceed sea-level pressure therefore ...
5104	IF ( present(p) ) THEN
5105	pres = min( p, p_sealevel )
5106	ELSE
5107	pres = p_sealevel
5108	ENDIF
5109
5110	!
5111	!-- direct and diffuse par, Photoactive (=visible) radiation:
5112	CALL par_dir_diff( glrad, sinphi, pres, p_sealevel, pardir, pardiff )
5113
5114	!
5115	!-- par for shaded leaves (canopy averaged):
5116	parshade = pardiff * exp( -0.5 * lai*0.7 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Norman,1982
5117	IF ( glrad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5118	parshade = pardiff * exp( -0.5 * lai*0.8 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Zhang et al., 2001
5119	END IF
5120
5121	!
5122	!-- par for sunlit leaves (canopy averaged):
5123	!-- alpha -> mean angle between leaves and the sun is fixed at 60 deg -> i.e. cos alpha = 0.5
5124	parsun = pardir * 0.5/sinphi + parshade !< Norman, 1982
5125	IF ( glrad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5126	parsun = pardir*0.8 0.5 / sinphi + parshade !< Zhang et al., 2001
5127	END IF
5128
5129	!
5130	!-- leaf area index for sunlit and shaded leaves:
5131	IF ( sinphi > 0 ) THEN
5132	laisun = 2 * sinphi * ( 1 - exp( -0.5 * lai / sinphi ) )
5133	laishade = lai - laisun
5134	ELSE
5135	laisun = 0
5136	laishade = lai
5137	END IF
5138
5139	f_light = ( laisun * ( 1 - exp( -1.0_wp * alpha(lu) * parsun ) ) + &
5140	laishade * ( 1 - exp( -1.0_wp * alpha(lu) * parshade ) ) ) / lai
5141
5142	f_light = MAX(f_light,f_min(lu))
5143
5144	!
5145	!-- temperature influence; only non-zero within range [tmin,tmax]:
5146	IF ( ( tmin(lu) < t ) .AND. ( t < tmax(lu) ) ) THEN
5147	bt = ( tmax(lu) - topt(lu) ) / ( topt(lu) - tmin(lu) )
5148	f_temp = ( ( t - tmin(lu) ) / ( topt(lu) - tmin(lu) ) ) * ( ( tmax(lu) - t ) / ( tmax(lu) - topt(lu) ) )**bt
5149	ELSE
5150	f_temp = 0.0_wp
5151	END IF
5152	f_temp = MAX( f_temp, f_min(lu) )
5153
5154	! vapour pressure deficit influence
5155	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) ) )
5156	f_vpd = MAX( f_vpd, f_min(lu) )
5157
5158	f_swp = 1.0_wp
5159
5160	! influence of phenology on stom. conductance
5161	! ignored for now in DEPAC since influence of f_phen on lu classes in use is negligible.
5162	! When other EMEP classes (e.g. med. broadleaf) are used f_phen might be too important to ignore
5163	f_phen = 1.0_wp
5164
5165	! evaluate total stomatal conductance
5166	f_env = f_temp * f_vpd * f_swp
5167	f_env = MAX( f_env,f_min(lu) )
5168	gsto = g_max(lu) * f_light * f_phen * f_env
5169
5170	! gstom expressed per m2 leafarea;
5171	! this is converted with lai to m2 surface.
5172	gsto = lai * gsto ! in m/s
5173
5174	ELSE
5175	gsto = 0.0_wp
5176	ENDIF
5177
5178	END SUBROUTINE rc_gstom_emb
5179
5180
5181
5182	!-------------------------------------------------------------------
5183	!> par_dir_diff
5184	!
5185	!> Weiss, A., Norman, J.M. (1985) Partitioning solar radiation into direct and
5186	!> diffuse, visible and near-infrared components. Agric. Forest Meteorol.
5187	!> 34, 205-213.
5188	!
5189	!> From a SUBROUTINE obtained from Leiming Zhang,
5190	!> Meteorological Service of Canada
5191	!
5192	!> Leiming uses solar irradiance. This should be equal to global radiation and
5193	!> Willem Asman set it to global radiation
5194	!>
5195	!> @todo Check/connect/replace with radiation_model_mod variables
5196	!-------------------------------------------------------------------
5197	SUBROUTINE par_dir_diff( glrad, sinphi, pres, pres_0, par_dir, par_diff )
5198
5199	IMPLICIT NONE
5200
5201	REAL(wp), INTENT(IN) :: glrad !< global radiation (W m-2)
5202	REAL(wp), INTENT(IN) :: sinphi !< sine of the solar elevation
5203	REAL(wp), INTENT(IN) :: pres !< actual pressure (to correct for height) (Pa)
5204	REAL(wp), INTENT(IN) :: pres_0 !< pressure at sea level (Pa)
5205
5206	REAL(wp), INTENT(OUT) :: par_dir !< par direct : visible (photoactive) direct beam radiation (W m-2)
5207	REAL(wp), INTENT(OUT) :: par_diff !< par diffuse: visible (photoactive) diffuse radiation (W m-2)
5208
5209
5210	REAL(wp) :: sv !< total visible radiation
5211	REAL(wp) :: fv !< par direct beam fraction (dimensionless)
5212	REAL(wp) :: ratio !< ratio measured to potential solar radiation (dimensionless)
5213	REAL(wp) :: rdm !< potential direct beam near-infrared radiation (W m-2); "potential" means clear-sky
5214	REAL(wp) :: rdn !< potential diffuse near-infrared radiation (W m-2)
5215	REAL(wp) :: rdu !< visible (par) direct beam radiation (W m-2)
5216	REAL(wp) :: rdv !< potential visible (par) diffuse radiation (W m-2)
5217	REAL(wp) :: rn !< near-infrared radiation (W m-2)
5218	REAL(wp) :: rv !< visible radiation (W m-2)
5219	REAL(wp) :: ww !< water absorption in the near infrared for 10 mm of precipitable water
5220
5221
5222
5223	!
5224	!-- Calculate visible (PAR) direct beam radiation
5225	!-- 600 W m-2 represents average amount of par (400-700 nm wavelength)
5226	!-- at the top of the atmosphere; this is roughly 0.45*solar constant (solar constant=1320 Wm-2)
5227	rdu = 600.0_wp* exp( -0.185_wp * ( pres / pres_0 ) / sinphi ) * sinphi
5228
5229	!
5230	!-- Calculate potential visible diffuse radiation
5231	rdv = 0.4_wp * ( 600.0_wp - rdu ) * sinphi
5232
5233	!
5234	!-- Calculate the water absorption in the-near infrared
5235	ww = 1320 * 10*( -1.195_wp + 0.4459_wp log10( 1.0_wp / sinphi ) - 0.0345_wp * ( log10( 1.0_wp / sinphi ) )**2 )
5236
5237	!
5238	!-- Calculate potential direct beam near-infrared radiation
5239	rdm = (720.0_wp * exp(-0.06_wp * (pres / pres_0) / sinphi ) - ww ) * sinphi !< 720 = solar constant - 600
5240
5241	!
5242	!-- Calculate potential diffuse near-infrared radiation
5243	rdn = 0.6_wp * ( 720 - rdm - ww ) * sinphi
5244
5245	!
5246	!-- Compute visible and near-infrared radiation
5247	rv = MAX( 0.1_wp, rdu + rdv )
5248	rn = MAX( 0.01_wp, rdm + rdn )
5249
5250	!
5251	!-- Compute ratio between input global radiation and total radiation computed here
5252	ratio = MIN( 0.89_wp, glrad / ( rv + rn ) )
5253
5254	!
5255	!-- Calculate total visible radiation
5256	sv = ratio * rv
5257
5258	!
5259	!-- Calculate fraction of par in the direct beam
5260	fv = MIN( 0.99_wp, ( 0.9_wp - ratio ) / 0.7_wp ) !< help variable
5261	fv = MAX( 0.01_wp, rdu / rv * ( 1.0_wp - fv**0.6667_wp ) ) !< fraction of par in the direct beam
5262
5263	!
5264	!-- Compute direct and diffuse parts of par
5265	par_dir = fv * sv
5266	par_diff = sv - par_dir
5267
5268	END SUBROUTINE par_dir_diff
5269
5270
5271	!-------------------------------------------------------------------
5272	!> rc_get_vpd: get vapour pressure deficit (kPa)
5273	!-------------------------------------------------------------------
5274	SUBROUTINE rc_get_vpd( temp, relh, vpd )
5275
5276	IMPLICIT NONE
5277
5278	!
5279	!-- Input/output variables:
5280	REAL(wp), INTENT(IN) :: temp !< temperature (C)
5281	REAL(wp), INTENT(IN) :: relh !< relative humidity (%)
5282
5283	REAL(wp), INTENT(OUT) :: vpd !< vapour pressure deficit (kPa)
5284
5285	!
5286	!-- Local variables:
5287	REAL(wp) :: esat
5288
5289	!
5290	!-- fit parameters:
5291	REAL(wp), PARAMETER :: a1 = 6.113718e-01
5292	REAL(wp), PARAMETER :: a2 = 4.43839e-02
5293	REAL(wp), PARAMETER :: a3 = 1.39817e-03
5294	REAL(wp), PARAMETER :: a4 = 2.9295e-05
5295	REAL(wp), PARAMETER :: a5 = 2.16e-07
5296	REAL(wp), PARAMETER :: a6 = 3.0e-09
5297
5298	!
5299	!-- esat is saturation vapour pressure (kPa) at temp(C) following Monteith(1973)
5300	esat = a1 + a2 * temp + a3 * temp*2 + a4 temp*3 + a5 temp*4 + a6 temp**5
5301	vpd = esat * ( 1 - relh / 100 )
5302
5303	END SUBROUTINE rc_get_vpd
5304
5305
5306
5307	!-------------------------------------------------------------------
5308	!> rc_gsoil_eff: compute effective soil conductance
5309	!-------------------------------------------------------------------
5310	SUBROUTINE rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5311
5312	IMPLICIT NONE
5313
5314	!
5315	!-- Input/output variables:
5316	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5317	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,..., nlu
5318	INTEGER(iwp), INTENT(IN) :: nwet !< index for wetness
5319	!< nwet = 0 -> dry; nwet = 1 -> wet; nwet = 9 -> snow
5320	!< N.B. this routine cannot be called with nwet = 9,
5321	!< nwet = 9 should be handled outside this routine.
5322
5323	REAL(wp), INTENT(IN) :: sai !< surface area index
5324	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5325	REAL(wp), INTENT(IN) :: t !< temperature (C)
5326
5327	REAL(wp), INTENT(OUT) :: gsoil_eff !< effective soil conductance (m/s)
5328
5329	!
5330	!-- local variables:
5331	REAL(wp) :: rinc !< in canopy resistance (s/m)
5332	REAL(wp) :: rsoil_eff !< effective soil resistance (s/m)
5333
5334
5335	!
5336	!-- Soil resistance (numbers matched with lu_classes and component numbers)
5337	! grs ara crp cnf dec wat urb oth des ice sav trf wai med sem
5338	REAL(wp), PARAMETER :: rsoil(nlu_dep,ncmp) = reshape( (/ &
5339	1000., 200., 200., 200., 200., 2000., 400., 1000., 2000., 2000., 1000., 200., 2000., 200., 400., & !< O3
5340	1000., 1000., 1000., 1000., 1000., 10., 1000., 1000., 1000., 500., 1000., 1000., 10., 1000., 1000., & !< SO2
5341	1000., 1000., 1000., 1000., 1000., 2000., 1000., 1000., 1000., 2000., 1000., 1000., 2000., 1000., 1000., & !< NO2
5342	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< NO
5343	100., 100., 100., 100., 100., 10., 100., 100., 100., 1000., 100., 100., 10., 100., 100., & !< NH3
5344	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< CO
5345	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< NO3
5346	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< HNO3
5347	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< N2O5
5348	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999. /),& !< H2O2
5349	(/nlu_dep,ncmp/) )
5350
5351	!
5352	!-- For o3 so2 no2 no nh3 co no3 hno3 n2o5 h2o2
5353	REAL(wp), PARAMETER :: rsoil_wet(ncmp) = (/2000., 10. , 2000., -999., 10. , -999., -999., -999., -999., -999./)
5354	REAL(wp), PARAMETER :: rsoil_frozen(ncmp) = (/2000., 500., 2000., -999., 1000., -999., -999., -999., -999., -999./)
5355
5356
5357
5358	!
5359	!-- Compute in canopy (in crop) resistance:
5360	CALL rc_rinc( lu, sai, ust, rinc )
5361
5362	!
5363	!-- Check for missing deposition path:
5364	IF ( missing(rinc) ) THEN
5365	rsoil_eff = -9999.0_wp
5366	ELSE
5367	!
5368	!-- Frozen soil (temperature below 0):
5369	IF ( t < 0.0_wp ) THEN
5370	IF ( missing( rsoil_frozen( icmp ) ) ) THEN
5371	rsoil_eff = -9999.0_wp
5372	ELSE
5373	rsoil_eff = rsoil_frozen( icmp ) + rinc
5374	ENDIF
5375	ELSE
5376	!
5377	!-- Non-frozen soil; dry:
5378	IF ( nwet == 0 ) THEN
5379	IF ( missing( rsoil( lu, icmp ) ) ) THEN
5380	rsoil_eff = -9999.0_wp
5381	ELSE
5382	rsoil_eff = rsoil( lu, icmp ) + rinc
5383	ENDIF
5384
5385	!
5386	!-- Non-frozen soil; wet:
5387	ELSEIF ( nwet == 1 ) THEN
5388	IF ( missing( rsoil_wet( icmp ) ) ) THEN
5389	rsoil_eff = -9999.0_wp
5390	ELSE
5391	rsoil_eff = rsoil_wet( icmp ) + rinc
5392	ENDIF
5393	ELSE
5394	message_string = 'nwet can only be 0 or 1'
5395	CALL message( 'rc_gsoil_eff', 'CM0460', 1, 2, 0, 6, 0 )
5396	ENDIF
5397	ENDIF
5398	ENDIF
5399
5400	!
5401	!-- Compute conductance:
5402	IF ( rsoil_eff > 0.0_wp ) THEN
5403	gsoil_eff = 1.0_wp / rsoil_eff
5404	ELSE
5405	gsoil_eff = 0.0_wp
5406	ENDIF
5407
5408	END SUBROUTINE rc_gsoil_eff
5409
5410
5411	!-------------------------------------------------------------------
5412	!> rc_rinc: compute in canopy (or in crop) resistance
5413	!> van Pul and Jacobs, 1993, BLM
5414	!-------------------------------------------------------------------
5415	SUBROUTINE rc_rinc( lu, sai, ust, rinc )
5416
5417	IMPLICIT NONE
5418
5419	!
5420	!-- Input/output variables:
5421	INTEGER(iwp), INTENT(IN) :: lu !< land use class, lu = 1, ..., nlu
5422
5423	REAL(wp), INTENT(IN) :: sai !< surface area index
5424	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5425
5426	REAL(wp), INTENT(OUT) :: rinc !< in canopy resistance (s/m)
5427
5428	!
5429	!-- b = empirical constant for computation of rinc (in canopy resistance) (= 14 m-1 or -999 if not applicable)
5430	!-- h = vegetation height (m) gra ara crop con dec wat urb oth des ice sav trf wai med semi
5431	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: b = (/ -999, 14, 14, 14, 14, -999, -999, -999, -999, -999, -999, 14, -999, &
5432	14, 14 /)
5433	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: h = (/ -999, 1, 1, 20, 20, -999, -999, -999, -999, -999, -999, 20, -999, &
5434	1 , 1 /)
5435
5436	!
5437	!-- Compute Rinc only for arable land, perm. crops, forest; otherwise Rinc = 0:
5438	IF ( b(lu) > 0.0_wp ) THEN
5439	!
5440	!-- Check for u* > 0 (otherwise denominator = 0):
5441	IF ( ust > 0.0_wp ) THEN
5442	rinc = b(lu) * h(lu) * sai/ust
5443	ELSE
5444	rinc = 1000.0_wp
5445	ENDIF
5446	ELSE
5447	IF ( lu == ilu_grass .OR. lu == ilu_other ) THEN
5448	rinc = -999.0_wp !< no deposition path for grass, other, and semi-natural
5449	ELSE
5450	rinc = 0.0_wp !< no in-canopy resistance
5451	ENDIF
5452	ENDIF
5453
5454	END SUBROUTINE rc_rinc
5455
5456
5457
5458	!-------------------------------------------------------------------
5459	!> rc_rctot: compute total canopy (or surface) resistance Rc
5460	!-------------------------------------------------------------------
5461	SUBROUTINE rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5462
5463	IMPLICIT NONE
5464
5465	!
5466	!-- Input/output variables:
5467	REAL(wp), INTENT(IN) :: gstom !< stomatal conductance (s/m)
5468	REAL(wp), INTENT(IN) :: gsoil_eff !< effective soil conductance (s/m)
5469	REAL(wp), INTENT(IN) :: gw !< external leaf conductance (s/m)
5470
5471	REAL(wp), INTENT(OUT) :: gc_tot !< total canopy conductance (m/s)
5472	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5473
5474	!
5475	!-- Total conductance:
5476	gc_tot = gstom + gsoil_eff + gw
5477
5478	!
5479	!-- Total resistance (note: gw can be negative, but no total emission allowed here):
5480	IF ( gc_tot <= 0.0_wp .OR. gw < 0.0_wp ) THEN
5481	rc_tot = -9999.0_wp
5482	ELSE
5483	rc_tot = 1.0_wp / gc_tot
5484	ENDIF
5485
5486	END SUBROUTINE rc_rctot
5487
5488
5489
5490	!-------------------------------------------------------------------
5491	!> rc_comp_point_rc_eff: calculate the effective resistance Rc
5492	!> based on one or more compensation points
5493	!-------------------------------------------------------------------
5494	!
5495	!> NH3rc (see depac v3.6 is based on Avero workshop Marc Sutton. p. 173.
5496	!> Sutton 1998 AE 473-480)
5497	!>
5498	!> Documentation by Ferd Sauter, 2008; see also documentation block in header of depac subroutine.
5499	!> FS 2009-01-29: variable names made consistent with DEPAC
5500	!> FS 2009-03-04: use total compensation point
5501	!>
5502	!> C: with total compensation point ! D: approximation of C
5503	!> ! with classical approach
5504	!> zr --------- Catm ! zr --------- Catm
5505	!> \| ! \|
5506	!> Ra ! Ra
5507	!> \| ! \|
5508	!> Rb ! Rb
5509	!> \| ! \|
5510	!> z0 --------- Cc ! z0 --------- Cc
5511	!> \| ! \|
5512	!> Rc ! Rc_eff
5513	!> \| ! \|
5514	!> --------- Ccomp_tot ! --------- C=0
5515	!>
5516	!>
5517	!> The effective Rc is defined such that instead of using
5518	!>
5519	!> F = -vd*[Catm - Ccomp_tot] (1)
5520	!>
5521	!> we can use the 'normal' flux formula
5522	!>
5523	!> F = -vd'*Catm, (2)
5524	!>
5525	!> with vd' = 1/(Ra + Rb + Rc') (3)
5526	!>
5527	!> and Rc' the effective Rc (rc_eff).
5528	!> (Catm - Ccomp_tot)
5529	!> vd'Catm = vd(Catm - Ccomp_tot) <=> vd' = vd* ------------------
5530	!> Catm
5531	!>
5532	!> (Catm - Ccomp_tot)
5533	!> 1/(Ra + Rb + Rc') = (1/Ra + Rb + Rc) * ------------------
5534	!> Catm
5535	!>
5536	!> Catm
5537	!> (Ra + Rb + Rc') = (Ra + Rb + Rc) * ------------------
5538	!> (Catm - Ccomp_tot)
5539	!>
5540	!> Catm
5541	!> Rc' = (Ra + Rb + Rc) * ------------------ - Ra - Rb
5542	!> (Catm - Ccomp_tot)
5543	!>
5544	!> Catm Catm
5545	!> Rc' = (Ra + Rb) [------------------ - 1 ] + Rc * ------------------
5546	!> (Catm - Ccomp_tot) (Catm - Ccomp_tot)
5547	!>
5548	!> Rc' = [(Ra + Rb)Ccomp_tot + RcCatm ] / (Catm - Ccomp_tot)
5549	!>
5550	! -------------------------------------------------------------------------------------------
5551
5552	SUBROUTINE rc_comp_point_rc_eff( ccomp_tot, catm, ra, rb, rc_tot, rc_eff )
5553
5554	IMPLICIT NONE
5555
5556	!
5557	!-- Input/output variables:
5558	REAL(wp), INTENT(IN) :: ccomp_tot !< total compensation point (weighed average of separate compensation points) (ug/m3)
5559	REAL(wp), INTENT(IN) :: catm !< atmospheric concentration (ug/m3)
5560	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
5561	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
5562	REAL(wp), INTENT(IN) :: rc_tot !< total canopy resistance (s/m)
5563
5564	REAL(wp), INTENT(OUT) :: rc_eff !< effective total canopy resistance (s/m)
5565
5566	!
5567	!-- Compute effective resistance:
5568	IF ( ccomp_tot == 0.0_wp ) THEN
5569	!
5570	!-- trace with no compensiation point ( or compensation point equal to zero)
5571	rc_eff = rc_tot
5572
5573	ELSE IF ( ccomp_tot > 0.0_wp .AND. ( abs( catm - ccomp_tot ) < 1.e-8 ) ) THEN
5574	!
5575	!--surface concentration (almost) equal to atmospheric concentration
5576	!-- no exchange between surface and atmosphere, infinite RC --> vd=0
5577	rc_eff = 9999999999.0_wp
5578
5579	ELSE IF ( ccomp_tot > 0.0_wp ) THEN
5580	!
5581	!-- compensation point available, calculate effective resistance
5582	rc_eff = ( ( ra + rb ) * ccomp_tot + rc_tot * catm ) / ( catm - ccomp_tot )
5583
5584	ELSE
5585	rc_eff = -999.0_wp
5586	message_string = 'This should not be possible, check ccomp_tot'
5587	CALL message( 'rc_comp_point_rc_eff', 'CM0461', 1, 2, 0, 6, 0 )
5588	ENDIF
5589
5590	RETURN
5591
5592	END SUBROUTINE rc_comp_point_rc_eff
5593
5594
5595
5596	!-------------------------------------------------------------------
5597	!> missing: check for data that correspond with a missing deposition path
5598	!> this data is represented by -999
5599	!-------------------------------------------------------------------
5600
5601	LOGICAL function missing( x )
5602
5603	REAL(wp), INTENT(IN) :: x
5604
5605	!
5606	!-- bandwidth for checking (in)equalities of floats
5607	REAL(wp), PARAMETER :: eps = 1.0e-5
5608
5609	missing = (abs(x + 999.0_wp) <= eps)
5610
5611	END function missing
5612
5613
5614
5615	ELEMENTAL FUNCTION sedimentation_velocity( rhopart, partsize, slipcor, visc ) RESULT( vs )
5616
5617
5618	IMPLICIT NONE
5619
5620	!
5621	!-- in/out
5622
5623	REAL(wp), INTENT(IN) :: rhopart !< particle density (kg/m3)
5624	REAL(wp), INTENT(IN) :: partsize !< particle size (m)
5625	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor (m)
5626	REAL(wp), INTENT(IN) :: visc !< viscosity
5627
5628	REAL(wp) :: vs
5629
5630	!
5631	!-- acceleration of gravity:
5632	REAL(wp), PARAMETER :: grav = 9.80665 !< m/s2
5633
5634
5635
5636	!
5637	!-- sedimentation velocity
5638	vs = rhopart * ( partsize*2.0_wp ) grav * slipcor / ( 18.0_wp * visc )
5639
5640	END FUNCTION sedimentation_velocity
5641
5642
5643	!------------------------------------------------------------------------
5644	!> Boundary-layer deposition resistance following Zhang (2001)
5645	!------------------------------------------------------------------------
5646	SUBROUTINE drydepo_aero_zhang_vd( vd, Rs, vs1, partsize, slipcor, nwet, tsurf, dens1, viscos1, &
5647	luc, ftop_lu, ustar_lu )
5648
5649
5650	IMPLICIT NONE
5651
5652	! -- in/out
5653
5654	INTEGER(iwp), INTENT(IN) :: nwet !< 1=rain, 9=snowcover
5655	INTEGER(iwp), INTENT(IN) :: luc !< DEPAC LU
5656
5657	REAL(wp), INTENT(IN) :: vs1 !< sedimentation velocity in lowest layer
5658	REAL(wp), INTENT(IN) :: partsize !< particle diameter (m)
5659	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor
5660	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (K)
5661	REAL(wp), INTENT(IN) :: dens1 !< air density (kg/m3) in lowest layer
5662	REAL(wp), INTENT(IN) :: viscos1 !< air viscosity in lowest layer
5663	REAL(wp), INTENT(IN) :: ftop_lu !< atmospheric resistnace Ra
5664	REAL(wp), INTENT(IN) :: ustar_lu !< friction velocity u*
5665
5666	REAL(wp), INTENT(OUT) :: vd !< deposition velocity (m/s)
5667	REAL(wp), INTENT(OUT) :: Rs !< sedimentaion resistance (s/m)
5668
5669
5670	!
5671	!-- constants
5672
5673	REAL(wp), PARAMETER :: grav = 9.80665 !< acceleration of gravity (m/s2)
5674
5675	REAL(wp), PARAMETER :: beta = 2.0
5676	REAL(wp), PARAMETER :: epsilon0 = 3.0
5677	REAL(wp), PARAMETER :: kb = 1.38066e-23
5678	REAL(wp), PARAMETER :: pi = 3.141592654_wp !< pi
5679
5680	REAL(wp), PARAMETER :: alfa_lu(nlu_dep) = &
5681	(/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/)
5682	REAL(wp), PARAMETER :: gamma_lu(nlu_dep) = &
5683	(/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/)
5684	REAL(wp), PARAMETER ::A_lu(nlu_dep) = &
5685	(/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./)
5686	!
5687	!-- grass arabl crops conif decid water urba othr desr ice sav trf wai med sem
5688
5689	!
5690	!-- local
5691
5692	REAL(wp) :: kinvisc
5693	REAL(wp) :: diff_part
5694	REAL(wp) :: schmidt
5695	REAL(wp) :: stokes
5696	REAL(wp) :: Ebrown
5697	REAL(wp) :: Eimpac
5698	REAL(wp) :: Einterc
5699	REAL(wp) :: Reffic
5700
5701
5702	!
5703	!-- kinetic viscosity & diffusivity
5704	kinvisc = viscos1 / dens1 !< only needed at surface
5705
5706	diff_part = kb * tsurf * slipcor / ( 3 * pi * viscos1 * partsize )
5707
5708	!
5709	!-- Schmidt number
5710	schmidt = kinvisc / diff_part
5711
5712	!
5713	!-- calculate collection efficiencie E
5714	Ebrown = Schmidt**( -gamma_lu(luc) ) !< Brownian diffusion
5715	!
5716	!-- determine Stokes number, interception efficiency
5717	!-- and sticking efficiency R (1 = no rebound)
5718	IF ( luc == ilu_ice .OR. nwet==9 .OR. luc == ilu_water_sea .OR. luc == ilu_water_inland ) THEN
5719	stokes = vs1 * ustar_lu*2 / ( grav kinvisc )
5720	Einterc = 0.0_wp
5721	Reffic = 1.0_wp
5722	ELSE IF ( luc == ilu_other .OR. luc == ilu_desert ) THEN !<tundra of desert
5723	stokes = vs1 * ustar_lu*2 / ( grav kinvisc )
5724	Einterc = 0.0_wp
5725	Reffic = exp( -Stokes**0.5_wp )
5726	ELSE
5727	stokes = vs1 * ustar_lu / (grav * A_lu(luc) * 1.e-3)
5728	Einterc = 0.5_wp * ( partsize / (A_lu(luc) * 1e-3 ) )**2
5729	Reffic = exp( -Stokes**0.5_wp )
5730	END IF
5731	!
5732	!-- when surface is wet all particles do not rebound:
5733	IF ( nwet==1 ) Reffic = 1.0_wp
5734	!
5735	!-- determine impaction efficiency:
5736	Eimpac = ( stokes / ( alfa_lu(luc) + stokes ) )**beta
5737
5738	!
5739	!-- sedimentation resistance:
5740	Rs = 1.0_wp / ( epsilon0 * ustar_lu * ( Ebrown + Eimpac + Einterc ) * Reffic )
5741
5742	!
5743	!-- deposition velocity according to Seinfeld and Pandis (2006; eq 19.7):
5744	!
5745	! 1
5746	! vd = ------------------ + vs
5747	! Ra + Rs + RaRsvs
5748	!
5749	!-- where: Rs = Rb (in Seinfeld and Pandis, 2006)
5750	!
5751	!
5752
5753	vd = 1.0_wp / ( ftop_lu + Rs + ftop_lu * Rs * vs1) + vs1
5754
5755
5756	END SUBROUTINE drydepo_aero_zhang_vd
5757
5758
5759	!-------------------------------------------------------------------------------------
5760	!> Compute quasi-laminar boundary layer resistance as a function of landuse and tracer
5761	!> Original EMEP formulation by (Simpson et al, 2003) is used
5762	!-------------------------------------------------------------------------------------
5763	SUBROUTINE get_rb_cell( is_water, z0h, ustar, diffc, Rb )
5764
5765
5766	IMPLICIT NONE
5767
5768	!-- in/out
5769
5770	LOGICAL , INTENT(IN) :: is_water
5771
5772	REAL(wp), INTENT(IN) :: z0h !< roughness length for heat
5773	REAL(wp), INTENT(IN) :: ustar !< friction velocity
5774	REAL(wp), INTENT(IN) :: diffc !< coefficient of diffusivity
5775
5776	REAL(wp), INTENT(OUT) :: Rb !< boundary layer resistance
5777
5778	!
5779	!-- const
5780
5781	REAL(wp), PARAMETER :: thk = 0.19e-4 !< thermal diffusivity of dry air 20 C
5782	REAL(wp), PARAMETER :: kappa_stab = 0.35 !< von Karman constant
5783
5784
5785	!
5786	!-- Use Simpson et al. (2003)
5787	!-- @TODO: Check Rb over water calculation, until then leave commented lines
5788	!IF ( is_water ) THEN
5789	! org: Rb = 1.0_wp / (kappa_stabMAX(0.01_wp,ustar)) log(z0h/diffckappa_stabMAX(0.01_wp,ustar))
5790	! Rb = 1.0_wp / (kappa_stabMAX(0.1_wp,ustar)) log(z0h/diffckappa_stabMAX(0.1_wp,ustar))
5791	!ELSE
5792	Rb = 5.0_wp / MAX( 0.01_wp, ustar ) * ( thk / diffc )**0.67_wp
5793	!END IF
5794
5795	END SUBROUTINE get_rb_cell
5796
5797
5798	!-----------------------------------------------------------------
5799	!> Compute water vapor partial pressure (e_w)
5800	!> given specific humidity Q [(kg water)/(kg air)].
5801	!>
5802	!> Use that gas law for volume V with temperature T
5803	!> holds for the total mixture as well as the water part:
5804	!>
5805	!> R T / V = p_air / n_air = p_water / n_water
5806	!>
5807	!> thus:
5808	!>
5809	!> p_water = p_air n_water / n_air
5810	!>
5811	!> Use:
5812	!> n_air = m_air / xm_air
5813	!> [kg air] / [(kg air)/(mole air)]
5814	!> and:
5815	!> n_water = m_air * Q / xm_water
5816	!> [kg water] / [(kg water)/(mole water)]
5817	!> thus:
5818	!> p_water = p_air Q / (xm_water/xm_air)
5819	!------------------------------------------------------------------
5820
5821	ELEMENTAL FUNCTION watervaporpartialpressure( q, p ) RESULT( p_w )
5822
5823	IMPLICIT NONE
5824
5825	!
5826	!-- in/out
5827
5828	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5829	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5830
5831	REAL(wp) :: p_w !< water vapor partial pressure [Pa]
5832
5833	!
5834	!-- const
5835
5836	REAL(wp), PARAMETER :: eps = xm_h2o / xm_air !< mole mass ratio ~ 0.622
5837
5838	!
5839	!-- partial pressure of water vapor:
5840	p_w = p * q / eps
5841
5842	END function watervaporpartialpressure
5843
5844
5845
5846	!------------------------------------------------------------------
5847	!> Saturation vapor pressure.
5848	!> From (Stull 1988, eq. 7.5.2d):
5849	!>
5850	!> e_sat = p0 exp( 17.67 * (T-273.16) / (T-29.66) ) [Pa]
5851	!>
5852	!> where:
5853	!> p0 = 611.2 [Pa] : reference pressure
5854	!>
5855	!> Arguments:
5856	!> T [K] : air temperature
5857	!> Result:
5858	!> e_sat_w [Pa] : saturation vapor pressure
5859	!>
5860	!> References:
5861	!> Roland B. Stull, 1988
5862	!> An introduction to boundary layer meteorology.
5863	!-----------------------------------------------------------------
5864
5865	ELEMENTAL FUNCTION saturationvaporpressure( t ) RESULT( e_sat_w )
5866
5867
5868	IMPLICIT NONE
5869
5870	!
5871	!-- in/out
5872
5873	REAL(wp), INTENT(IN) :: t !< temperature [K]
5874
5875	REAL(wp) :: e_sat_w !< saturation vapor pressure [Pa]
5876
5877	!
5878	!-- const
5879	REAL(wp), PARAMETER :: p0 = 611.2 !< base pressure [Pa]
5880
5881	!
5882	!-- saturation vapor pressure:
5883	e_sat_w = p0 * exp( 17.67_wp * ( t - 273.16_wp ) / ( t - 29.66_wp ) ) !< [Pa]
5884
5885	END FUNCTION saturationvaporpressure
5886
5887
5888
5889	!------------------------------------------------------------------------
5890	!> Relative humidity RH [%] is by definition:
5891	!>
5892	!> e_w water vapor partial pressure
5893	!> Rh = -------- * 100
5894	!> e_sat_w saturation vapor pressure
5895	!------------------------------------------------------------------------
5896
5897	ELEMENTAL FUNCTION relativehumidity_from_specifichumidity( q, t, p ) RESULT( rh )
5898
5899
5900	IMPLICIT NONE
5901
5902	!
5903	!-- in/out
5904
5905	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5906	REAL(wp), INTENT(IN) :: t !< temperature [K]
5907	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5908
5909	REAL(wp) :: rh !< relative humidity [%]
5910
5911	!
5912	!-- relative humidity:
5913	rh = watervaporpartialpressure( q, p ) / saturationvaporpressure( t ) * 100.0_wp
5914
5915	END FUNCTION relativehumidity_from_specifichumidity
5916
5917
5918
5919	END MODULE chemistry_model_mod
5920

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