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chemistry_model_mod.f90 @ 3929

Last change on this file since 3929 was 3929, checked in by banzhafs, 4 years ago
Correct/complete module_interface introduction for chemistry model and bug fix in chem_depo subroutine
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1	!> @file chemistry_model_mod.f90
2	!------------------------------------------------------------------------------!
3	! This file is part of the PALM model system.
4	!
5	! PALM is free software: you can redistribute it and/or modify it under the
6	! terms of the GNU General Public License as published by the Free Software
7	! Foundation, either version 3 of the License, or (at your option) any later
8	! version.
9	!
10	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY
11	! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
12	! A PARTICULAR PURPOSE. See the GNU General Public License for more details.
13	!
14	! You should have received a copy of the GNU General Public License along with
15	! PALM. If not, see <http://www.gnu.org/licenses/>.
16	!
17	! Copyright 2017-2019 Leibniz Universitaet Hannover
18	! Copyright 2017-2019 Karlsruhe Institute of Technology
19	! Copyright 2017-2019 Freie Universitaet Berlin
20	!------------------------------------------------------------------------------!
21	!
22	! Current revisions:
23	! -----------------
24	!
25	!
26	! Former revisions:
27	! -----------------
28	! $Id: chemistry_model_mod.f90 3929 2019-04-24 12:52:08Z banzhafs $
29	! Correct/complete module_interface introduction for chemistry model
30	! Add subroutine chem_exchange_horiz_bounds
31	! Bug fix deposition
32	!
33	! 3784 2019-03-05 14:16:20Z banzhafs
34	! 2D output of emission fluxes
35	!
36	! 3784 2019-03-05 14:16:20Z banzhafs
37	! Bugfix, uncomment erroneous commented variable used for dry deposition.
38	! Bugfix in 3D emission output.
39	!
40	! 3784 2019-03-05 14:16:20Z banzhafs
41	! Changes related to global restructuring of location messages and introduction
42	! of additional debug messages
43	!
44	! 3784 2019-03-05 14:16:20Z banzhafs
45	! some formatting of the deposition code
46	!
47	! 3784 2019-03-05 14:16:20Z banzhafs
48	! some formatting
49	!
50	! 3784 2019-03-05 14:16:20Z banzhafs
51	! added cs_mech to USE chem_gasphase_mod
52	!
53	! 3784 2019-03-05 14:16:20Z banzhafs
54	! renamed get_mechanismname to get_mechanism_name
55	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
56	!
57	! 3784 2019-03-05 14:16:20Z banzhafs
58	! Unused variables removed/taken care of
59	!
60	!
61	! 3784 2019-03-05 14:16:20Z forkel
62	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
63	!
64	!
65	! 3783 2019-03-05 13:23:50Z forkel
66	! Removed forgotte write statements an some unused variables (did not touch the
67	! parts related to deposition)
68	!
69	!
70	! 3780 2019-03-05 11:19:45Z forkel
71	! Removed READ from unit 10, added CALL get_mechanismname
72	!
73	!
74	! 3767 2019-02-27 08:18:02Z raasch
75	! unused variable for file index removed from rrd-subroutines parameter list
76	!
77	! 3738 2019-02-12 17:00:45Z suehring
78	! Clean-up debug prints
79	!
80	! 3737 2019-02-12 16:57:06Z suehring
81	! Enable mesoscale offline nesting for chemistry variables as well as
82	! initialization of chemistry via dynamic input file.
83	!
84	! 3719 2019-02-06 13:10:18Z kanani
85	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call
86	! to prognostic_equations for better overview
87	!
88	! 3700 2019-01-26 17:03:42Z knoop
89	! Some interface calls moved to module_interface + cleanup
90	!
91	! 3664 2019-01-09 14:00:37Z forkel
92	! Replaced misplaced location message by @todo
93	!
94	!
95	! 3654 2019-01-07 16:31:57Z suehring
96	! Disable misplaced location message
97	!
98	! 3652 2019-01-07 15:29:59Z forkel
99	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
100	!
101	!
102	! 3646 2018-12-28 17:58:49Z kanani
103	! Bugfix: use time_since_reference_point instead of simulated_time (relevant
104	! when using wall/soil spinup)
105	!
106	! 3643 2018-12-24 13:16:19Z knoop
107	! Bugfix: set found logical correct in chem_data_output_2d
108	!
109	! 3638 2018-12-20 13:18:23Z forkel
110	! Added missing conversion factor fr2ppm for qvap
111	!
112	!
113	! 3637 2018-12-20 01:51:36Z knoop
114	! Implementation of the PALM module interface
115	!
116	! 3636 2018-12-19 13:48:34Z raasch
117	! nopointer option removed
118	!
119	! 3611 2018-12-07 14:14:11Z banzhafs
120	! Minor formatting
121	!
122	! 3600 2018-12-04 13:49:07Z banzhafs
123	! Code update to comply PALM coding rules
124	! Bug fix in par_dir_diff subroutine
125	! Small fixes (corrected 'conastant', added 'Unused')
126	!
127	! 3586 2018-11-30 13:20:29Z dom_dwd_user
128	! Changed character lenth of name in species_def and photols_def to 15
129	!
130	! 3570 2018-11-27 17:44:21Z kanani
131	! resler:
132	! Break lines at 132 characters
133	!
134	! 3543 2018-11-20 17:06:15Z suehring
135	! Remove tabs
136	!
137	! 3542 2018-11-20 17:04:13Z suehring
138	! working precision added to make code Fortran 2008 conform
139	!
140	! 3458 2018-10-30 14:51:23Z kanani
141	! from chemistry branch r3443, banzhafs, basit:
142	! replace surf_lsm_h%qv1(m) by q(k,j,i) for mixing ratio in chem_depo
143	!
144	! bug fix in chem_depo: allow different surface fractions for one
145	! surface element and set lai to zero for non vegetated surfaces
146	! bug fixed in chem_data_output_2d
147	! bug fix in chem_depo subroutine
148	! added code on deposition of gases and particles
149	! removed cs_profile_name from chem_parin
150	! bug fixed in output profiles and code cleaned
151	!
152	! 3449 2018-10-29 19:36:56Z suehring
153	! additional output - merged from branch resler
154	!
155	! 3438 2018-10-28 19:31:42Z pavelkrc
156	! Add terrain-following masked output
157	!
158	! 3373 2018-10-18 15:25:56Z kanani
159	! Remove MPI_Abort, replace by message
160	!
161	! 3318 2018-10-08 11:43:01Z sward
162	! Fixed faulty syntax of message string
163	!
164	! 3298 2018-10-02 12:21:11Z kanani
165	! Add remarks (kanani)
166	! Merge with trunk, replaced cloud_physics by bulk_cloud_model 28.09.2018 forkel
167	! Subroutines header and chem_check_parameters added 25.09.2018 basit
168	! Removed chem_emission routine now declared in chem_emissions.f90 30.07.2018 ERUSSO
169	! Introduced emissions namelist parameters 30.07.2018 ERUSSO
170	!
171	! Timestep steering added in subroutine chem_integrate_ij and
172	! output of chosen solver in chem_parin added 30.07.2018 ketelsen
173	!
174	! chem_check_data_output_pr: added unit for PM compounds 20.07.2018 forkel
175	! replaced : by nzb+1:nzt for pt,q,ql (found by kk) 18.07.2018 forkel
176	! debugged restart run for chem species 06.07.2018 basit
177	! reorganized subroutines in alphabetical order. 27.06.2018 basit
178	! subroutine chem_parin updated for profile output 27.06.2018 basit
179	! Added humidity arrays to USE section and tmp_qvap in chem_integrate 26.6.2018 forkel
180	! Merged chemistry with with trunk (nzb_do and nzt_do in 3d output) 26.6.2018 forkel
181	!
182	! reorganized subroutines in alphabetical order. basit 22.06.2018
183	! subroutine chem_parin updated for profile output basit 22.06.2018
184	! subroutine chem_statistics added
185	! subroutine chem_check_data_output_pr add 21.06.2018 basit
186	! subroutine chem_data_output_mask added 20.05.2018 basit
187	! subroutine chem_data_output_2d added 20.05.2018 basit
188	! subroutine chem_statistics added 04.06.2018 basit
189	! subroutine chem_emissions: Set cssws to zero before setting values 20.03.2018 forkel
190	! subroutine chem_emissions: Introduced different conversion factors
191	! for PM and gaseous compounds 15.03.2018 forkel
192	! subroutine chem_emissions updated to take variable number of chem_spcs and
193	! emission factors. 13.03.2018 basit
194	! chem_boundary_conds_decycle improved. 05.03.2018 basit
195	! chem_boundary_conds_decycle subroutine added 21.02.2018 basit
196	! chem_init_profiles subroutines re-activated after correction 21.02.2018 basit
197	!
198	!
199	! 3293 2018-09-28 12:45:20Z forkel
200	! Modularization of all bulk cloud physics code components
201	!
202	! 3248 2018-09-14 09:42:06Z sward
203	! Minor formating changes
204	!
205	! 3246 2018-09-13 15:14:50Z sward
206	! Added error handling for input namelist via parin_fail_message
207	!
208	! 3241 2018-09-12 15:02:00Z raasch
209	! +nest_chemistry
210	!
211	! 3209 2018-08-27 16:58:37Z suehring
212	! Rename flags indicating outflow boundary conditions
213	!
214	! 3182 2018-07-27 13:36:03Z suehring
215	! Revise output of surface quantities in case of overhanging structures
216	!
217	! 3045 2018-05-28 07:55:41Z Giersch
218	! error messages revised
219	!
220	! 3014 2018-05-09 08:42:38Z maronga
221	! Bugfix: nzb_do and nzt_do were not used for 3d data output
222	!
223	! 3004 2018-04-27 12:33:25Z Giersch
224	! Comment concerning averaged data output added
225	!
226	! 2932 2018-03-26 09:39:22Z maronga
227	! renamed chemistry_par to chemistry_parameters
228	!
229	! 2894 2018-03-15 09:17:58Z Giersch
230	! Calculations of the index range of the subdomain on file which overlaps with
231	! the current subdomain are already done in read_restart_data_mod,
232	! chem_last_actions was renamed to chem_wrd_local, chem_read_restart_data was
233	! renamed to chem_rrd_local, chem_write_var_list was renamed to
234	! chem_wrd_global, chem_read_var_list was renamed to chem_rrd_global,
235	! chem_skip_var_list has been removed, variable named found has been
236	! introduced for checking if restart data was found, reading of restart strings
237	! has been moved completely to read_restart_data_mod, chem_rrd_local is already
238	! inside the overlap loop programmed in read_restart_data_mod, todo list has
239	! bees extended, redundant characters in chem_wrd_local have been removed,
240	! the marker * end chemistry * is not necessary anymore, strings and their
241	! respective lengths are written out and read now in case of restart runs to
242	! get rid of prescribed character lengths
243	!
244	! 2815 2018-02-19 11:29:57Z suehring
245	! Bugfix in restart mechanism,
246	! rename chem_tendency to chem_prognostic_equations,
247	! implement vector-optimized version of chem_prognostic_equations,
248	! some clean up (incl. todo list)
249	!
250	! 2773 2018-01-30 14:12:54Z suehring
251	! Declare variables required for nesting as public
252	!
253	! 2772 2018-01-29 13:10:35Z suehring
254	! Bugfix in string handling
255	!
256	! 2768 2018-01-24 15:38:29Z kanani
257	! Shorten lines to maximum length of 132 characters
258	!
259	! 2766 2018-01-22 17:17:47Z kanani
260	! Removed preprocessor directive __chem
261	!
262	! 2756 2018-01-16 18:11:14Z suehring
263	! Fill values in 3D output introduced.
264	!
265	! 2718 2018-01-02 08:49:38Z maronga
266	! Initial revision
267	!
268	!
269	!
270	!
271	! Authors:
272	! --------
273	! @author Renate Forkel
274	! @author Farah Kanani-Suehring
275	! @author Klaus Ketelsen
276	! @author Basit Khan
277	! @author Sabine Banzhaf
278	!
279	!
280	!------------------------------------------------------------------------------!
281	! Description:
282	! ------------
283	!> Chemistry model for PALM-4U
284	!> @todo Extend chem_species type by nspec and nvar as addititional elements (RF)
285	!> @todo Check possibility to reduce dimension of chem_species%conc from nspec to nvar (RF)
286	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
287	!> allowed to use the chemistry model in a precursor run and additionally
288	!> not using it in a main run
289	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
290	!> @todo Separate boundary conditions for each chem spcs to be implemented
291	!> @todo Currently only total concentration are calculated. Resolved, parameterized
292	!> and chemistry fluxes although partially and some completely coded but
293	!> are not operational/activated in this version. bK.
294	!> @todo slight differences in passive scalar and chem spcs when chem reactions
295	!> turned off. Need to be fixed. bK
296	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
297	!> @todo chemistry error messages
298	!
299	!------------------------------------------------------------------------------!
300
301	MODULE chemistry_model_mod
302
303	USE advec_s_pw_mod, &
304	ONLY: advec_s_pw
305
306	USE advec_s_up_mod, &
307	ONLY: advec_s_up
308
309	USE advec_ws, &
310	ONLY: advec_s_ws
311
312	USE diffusion_s_mod, &
313	ONLY: diffusion_s
314
315	USE kinds, &
316	ONLY: iwp, wp
317
318	USE indices, &
319	ONLY: nbgp, nx, nxl, nxlg, nxr, nxrg, ny, nyn, nyng, nys, nysg, nz, nzb, nzt, wall_flags_0
320
321	USE pegrid, &
322	ONLY: myid, threads_per_task
323
324	USE bulk_cloud_model_mod, &
325	ONLY: bulk_cloud_model
326
327	USE control_parameters, &
328	ONLY: bc_lr_cyc, bc_ns_cyc, &
329	debug_output, &
330	dt_3d, humidity, initializing_actions, message_string, &
331	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
332	max_pr_user, timestep_scheme, use_prescribed_profile_data, ws_scheme_sca, air_chemistry
333
334	USE arrays_3d, &
335	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
336
337	USE chem_gasphase_mod, &
338	ONLY: atol, chem_gasphase_integrate, cs_mech, get_mechanism_name, nkppctrl, &
339	nmaxfixsteps, nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
340
341	USE chem_modules
342
343	USE chem_photolysis_mod, &
344	ONLY: photolysis_control
345
346	USE cpulog, &
347	ONLY: cpu_log, log_point_s
348
349	USE statistics
350
351	USE surface_mod, &
352	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
353
354	IMPLICIT NONE
355
356	PRIVATE
357	SAVE
358
359	LOGICAL :: nest_chemistry = .TRUE. !< flag for nesting mode of chemical species, independent on parent or not
360
361	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1 !< pointer for swapping of timelevels for conc
362	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2 !< pointer for swapping of timelevels for conc
363	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3 !< pointer for swapping of timelevels for conc
364	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av !< averaged concentrations of chemical species
365	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1 !< pointer for phtolysis frequncies
366	!< (only 1 timelevel required)
367	INTEGER, DIMENSION(nkppctrl) :: icntrl !< 20 integer parameters for fine tuning KPP code
368	!< (e.g. solver type)
369	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< 20 real parameters for fine tuning of KPP code
370	!< (e.g starting internal timestep of solver)
371	!
372	!-- Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
373	!-- approproate for chemicals compounds since they may accumulate too much.
374	!-- If no proper boundary conditions from a DYNAMIC input file are available,
375	!-- de-cycling applies the initial profiles at the inflow boundaries for
376	!-- Dirichlet boundary conditions
377	LOGICAL :: decycle_chem_lr = .FALSE. !< switch for setting decycling in left-right direction
378	LOGICAL :: decycle_chem_ns = .FALSE. !< switch for setting decycling in south-norht direction
379	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
380	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
381	!< Decycling method at horizontal boundaries,
382	!< 1=left, 2=right, 3=south, 4=north
383	!< dirichlet = initial size distribution and
384	!< chemical composition set for the ghost and
385	!< first three layers
386	!< neumann = zero gradient
387
388	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
389
390	!
391	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
392	!
393	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
394	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
395	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
396	!
397	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
398	INTEGER(iwp) :: ilu_grass = 1
399	INTEGER(iwp) :: ilu_arable = 2
400	INTEGER(iwp) :: ilu_permanent_crops = 3
401	INTEGER(iwp) :: ilu_coniferous_forest = 4
402	INTEGER(iwp) :: ilu_deciduous_forest = 5
403	INTEGER(iwp) :: ilu_water_sea = 6
404	INTEGER(iwp) :: ilu_urban = 7
405	INTEGER(iwp) :: ilu_other = 8
406	INTEGER(iwp) :: ilu_desert = 9
407	INTEGER(iwp) :: ilu_ice = 10
408	INTEGER(iwp) :: ilu_savanna = 11
409	INTEGER(iwp) :: ilu_tropical_forest = 12
410	INTEGER(iwp) :: ilu_water_inland = 13
411	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
412	INTEGER(iwp) :: ilu_semi_natural_veg = 15
413
414	!
415	!-- NH3/SO2 ratio regimes:
416	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
417	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
418	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
419	!
420	!-- Default:
421	INTEGER, PARAMETER :: iratns_default = iratns_low
422	!
423	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
424	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
425	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
426	!
427	!-- Set temperatures per land use for f_temp
428	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
429	12.0, 0.0, -999., 12.0, 8.0/)
430	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
431	26.0, 20.0, -999., 26.0, 24.0 /)
432	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
433	40.0, 35.0, -999., 40.0, 39.0 /)
434	!
435	!-- Set f_min:
436	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, &
437	0.1, -999., 0.01, 0.04/)
438
439	!
440	!-- Set maximal conductance (m/s)
441	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
442	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
443	270., 150., -999., 300., 422./)/41000.
444	!
445	!-- Set max, min for vapour pressure deficit vpd
446	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, &
447	1.0, -999., 0.9, 2.8/)
448	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, &
449	3.25, -999., 2.8, 4.5/)
450
451	PUBLIC nest_chemistry
452	PUBLIC nreact
453	PUBLIC nspec !< number of gas phase chemical species including constant compound (e.g. N2)
454	PUBLIC nvar !< number of variable gas phase chemical species (nvar <= nspec)
455	PUBLIC spc_names !< names of gas phase chemical species (come from KPP) (come from KPP)
456	PUBLIC spec_conc_2
457	!
458	!-- Interface section
459	INTERFACE chem_3d_data_averaging
460	MODULE PROCEDURE chem_3d_data_averaging
461	END INTERFACE chem_3d_data_averaging
462
463	INTERFACE chem_boundary_conds
464	MODULE PROCEDURE chem_boundary_conds
465	MODULE PROCEDURE chem_boundary_conds_decycle
466	END INTERFACE chem_boundary_conds
467
468	INTERFACE chem_check_data_output
469	MODULE PROCEDURE chem_check_data_output
470	END INTERFACE chem_check_data_output
471
472	INTERFACE chem_data_output_2d
473	MODULE PROCEDURE chem_data_output_2d
474	END INTERFACE chem_data_output_2d
475
476	INTERFACE chem_data_output_3d
477	MODULE PROCEDURE chem_data_output_3d
478	END INTERFACE chem_data_output_3d
479
480	INTERFACE chem_data_output_mask
481	MODULE PROCEDURE chem_data_output_mask
482	END INTERFACE chem_data_output_mask
483
484	INTERFACE chem_check_data_output_pr
485	MODULE PROCEDURE chem_check_data_output_pr
486	END INTERFACE chem_check_data_output_pr
487
488	INTERFACE chem_check_parameters
489	MODULE PROCEDURE chem_check_parameters
490	END INTERFACE chem_check_parameters
491
492	INTERFACE chem_define_netcdf_grid
493	MODULE PROCEDURE chem_define_netcdf_grid
494	END INTERFACE chem_define_netcdf_grid
495
496	INTERFACE chem_header
497	MODULE PROCEDURE chem_header
498	END INTERFACE chem_header
499
500	INTERFACE chem_init_arrays
501	MODULE PROCEDURE chem_init_arrays
502	END INTERFACE chem_init_arrays
503
504	INTERFACE chem_init
505	MODULE PROCEDURE chem_init
506	END INTERFACE chem_init
507
508	INTERFACE chem_init_profiles
509	MODULE PROCEDURE chem_init_profiles
510	END INTERFACE chem_init_profiles
511
512	INTERFACE chem_integrate
513	MODULE PROCEDURE chem_integrate_ij
514	END INTERFACE chem_integrate
515
516	INTERFACE chem_parin
517	MODULE PROCEDURE chem_parin
518	END INTERFACE chem_parin
519
520	INTERFACE chem_actions
521	MODULE PROCEDURE chem_actions
522	MODULE PROCEDURE chem_actions_ij
523	END INTERFACE chem_actions
524
525	INTERFACE chem_non_transport_physics
526	MODULE PROCEDURE chem_non_transport_physics
527	MODULE PROCEDURE chem_non_transport_physics_ij
528	END INTERFACE chem_non_transport_physics
529
530	INTERFACE chem_exchange_horiz_bounds
531	MODULE PROCEDURE chem_exchange_horiz_bounds
532	END INTERFACE chem_exchange_horiz_bounds
533
534	INTERFACE chem_prognostic_equations
535	MODULE PROCEDURE chem_prognostic_equations
536	MODULE PROCEDURE chem_prognostic_equations_ij
537	END INTERFACE chem_prognostic_equations
538
539	INTERFACE chem_rrd_local
540	MODULE PROCEDURE chem_rrd_local
541	END INTERFACE chem_rrd_local
542
543	INTERFACE chem_statistics
544	MODULE PROCEDURE chem_statistics
545	END INTERFACE chem_statistics
546
547	INTERFACE chem_swap_timelevel
548	MODULE PROCEDURE chem_swap_timelevel
549	END INTERFACE chem_swap_timelevel
550
551	INTERFACE chem_wrd_local
552	MODULE PROCEDURE chem_wrd_local
553	END INTERFACE chem_wrd_local
554
555	INTERFACE chem_depo
556	MODULE PROCEDURE chem_depo
557	END INTERFACE chem_depo
558
559	INTERFACE drydepos_gas_depac
560	MODULE PROCEDURE drydepos_gas_depac
561	END INTERFACE drydepos_gas_depac
562
563	INTERFACE rc_special
564	MODULE PROCEDURE rc_special
565	END INTERFACE rc_special
566
567	INTERFACE rc_gw
568	MODULE PROCEDURE rc_gw
569	END INTERFACE rc_gw
570
571	INTERFACE rw_so2
572	MODULE PROCEDURE rw_so2
573	END INTERFACE rw_so2
574
575	INTERFACE rw_nh3_sutton
576	MODULE PROCEDURE rw_nh3_sutton
577	END INTERFACE rw_nh3_sutton
578
579	INTERFACE rw_constant
580	MODULE PROCEDURE rw_constant
581	END INTERFACE rw_constant
582
583	INTERFACE rc_gstom
584	MODULE PROCEDURE rc_gstom
585	END INTERFACE rc_gstom
586
587	INTERFACE rc_gstom_emb
588	MODULE PROCEDURE rc_gstom_emb
589	END INTERFACE rc_gstom_emb
590
591	INTERFACE par_dir_diff
592	MODULE PROCEDURE par_dir_diff
593	END INTERFACE par_dir_diff
594
595	INTERFACE rc_get_vpd
596	MODULE PROCEDURE rc_get_vpd
597	END INTERFACE rc_get_vpd
598
599	INTERFACE rc_gsoil_eff
600	MODULE PROCEDURE rc_gsoil_eff
601	END INTERFACE rc_gsoil_eff
602
603	INTERFACE rc_rinc
604	MODULE PROCEDURE rc_rinc
605	END INTERFACE rc_rinc
606
607	INTERFACE rc_rctot
608	MODULE PROCEDURE rc_rctot
609	END INTERFACE rc_rctot
610
611	! INTERFACE rc_comp_point_rc_eff
612	! MODULE PROCEDURE rc_comp_point_rc_eff
613	! END INTERFACE rc_comp_point_rc_eff
614
615	INTERFACE drydepo_aero_zhang_vd
616	MODULE PROCEDURE drydepo_aero_zhang_vd
617	END INTERFACE drydepo_aero_zhang_vd
618
619	INTERFACE get_rb_cell
620	MODULE PROCEDURE get_rb_cell
621	END INTERFACE get_rb_cell
622
623
624
625	PUBLIC chem_3d_data_averaging, chem_boundary_conds, &
626	chem_boundary_conds_decycle, chem_check_data_output, &
627	chem_check_data_output_pr, chem_check_parameters, &
628	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
629	chem_define_netcdf_grid, chem_header, chem_init, chem_init_arrays, &
630	chem_init_profiles, chem_integrate, chem_parin, &
631	chem_actions, chem_prognostic_equations, chem_rrd_local, &
632	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo, &
633	chem_non_transport_physics, chem_exchange_horiz_bounds
634
635	CONTAINS
636
637
638	!------------------------------------------------------------------------------!
639	! Description:
640	! ------------
641	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
642	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
643	!> the allocation is required (in any mode). Attention: If you just specify an
644	!> averaged output quantity in the _p3dr file during restarts the first output
645	!> includes the time between the beginning of the restart run and the first
646	!> output time (not necessarily the whole averaging_interval you have
647	!> specified in your _p3d/_p3dr file )
648	!------------------------------------------------------------------------------!
649	SUBROUTINE chem_3d_data_averaging( mode, variable )
650
651
652	USE control_parameters
653
654	CHARACTER (LEN=*) :: mode !<
655	CHARACTER (LEN=*) :: variable !<
656
657	LOGICAL :: match_def !< flag indicating default-type surface
658	LOGICAL :: match_lsm !< flag indicating natural-type surface
659	LOGICAL :: match_usm !< flag indicating urban-type surface
660
661	INTEGER(iwp) :: i !< grid index x direction
662	INTEGER(iwp) :: j !< grid index y direction
663	INTEGER(iwp) :: k !< grid index z direction
664	INTEGER(iwp) :: m !< running index surface type
665	INTEGER(iwp) :: lsp !< running index for chem spcs
666
667	IF ( (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_') ) THEN
668
669	IF ( mode == 'allocate' ) THEN
670
671	DO lsp = 1, nspec
672	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
673	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
674	chem_species(lsp)%conc_av = 0.0_wp
675	ENDIF
676	ENDDO
677
678	ELSEIF ( mode == 'sum' ) THEN
679
680	DO lsp = 1, nspec
681	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
682	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
683	DO i = nxlg, nxrg
684	DO j = nysg, nyng
685	DO k = nzb, nzt+1
686	chem_species(lsp)%conc_av(k,j,i) = &
687	chem_species(lsp)%conc_av(k,j,i) + &
688	chem_species(lsp)%conc(k,j,i)
689	ENDDO
690	ENDDO
691	ENDDO
692	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
693	DO i = nxl, nxr
694	DO j = nys, nyn
695	match_def = surf_def_h(0)%start_index(j,i) <= &
696	surf_def_h(0)%end_index(j,i)
697	match_lsm = surf_lsm_h%start_index(j,i) <= &
698	surf_lsm_h%end_index(j,i)
699	match_usm = surf_usm_h%start_index(j,i) <= &
700	surf_usm_h%end_index(j,i)
701
702	IF ( match_def ) THEN
703	m = surf_def_h(0)%end_index(j,i)
704	chem_species(lsp)%cssws_av(j,i) = &
705	chem_species(lsp)%cssws_av(j,i) + &
706	surf_def_h(0)%cssws(lsp,m)
707	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
708	m = surf_lsm_h%end_index(j,i)
709	chem_species(lsp)%cssws_av(j,i) = &
710	chem_species(lsp)%cssws_av(j,i) + &
711	surf_lsm_h%cssws(lsp,m)
712	ELSEIF ( match_usm ) THEN
713	m = surf_usm_h%end_index(j,i)
714	chem_species(lsp)%cssws_av(j,i) = &
715	chem_species(lsp)%cssws_av(j,i) + &
716	surf_usm_h%cssws(lsp,m)
717	ENDIF
718	ENDDO
719	ENDDO
720	ENDIF
721	ENDDO
722
723	ELSEIF ( mode == 'average' ) THEN
724
725	DO lsp = 1, nspec
726	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
727	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
728	DO i = nxlg, nxrg
729	DO j = nysg, nyng
730	DO k = nzb, nzt+1
731	chem_species(lsp)%conc_av(k,j,i) = &
732	chem_species(lsp)%conc_av(k,j,i) / &
733	REAL( average_count_3d, KIND=wp )
734	ENDDO
735	ENDDO
736	ENDDO
737
738	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
739	DO i = nxlg, nxrg
740	DO j = nysg, nyng
741	chem_species(lsp)%cssws_av(j,i) = &
742	chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
743	ENDDO
744	ENDDO
745	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
746	ENDIF
747	ENDDO
748	ENDIF
749
750	ENDIF
751
752	END SUBROUTINE chem_3d_data_averaging
753
754
755	!------------------------------------------------------------------------------!
756	! Description:
757	! ------------
758	!> Subroutine to initialize and set all boundary conditions for chemical species
759	!------------------------------------------------------------------------------!
760	SUBROUTINE chem_boundary_conds( mode )
761
762	USE control_parameters, &
763	ONLY: bc_radiation_l, bc_radiation_n, bc_radiation_r, bc_radiation_s
764
765	USE arrays_3d, &
766	ONLY: dzu
767
768	USE surface_mod, &
769	ONLY: bc_h
770
771	CHARACTER (LEN=*), INTENT(IN) :: mode
772	INTEGER(iwp) :: i !< grid index x direction.
773	INTEGER(iwp) :: j !< grid index y direction.
774	INTEGER(iwp) :: k !< grid index z direction.
775	INTEGER(iwp) :: kb !< variable to set respective boundary value, depends on facing.
776	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
777	INTEGER(iwp) :: m !< running index surface elements.
778	INTEGER(iwp) :: lsp !< running index for chem spcs.
779
780
781	SELECT CASE ( TRIM( mode ) )
782	CASE ( 'init' )
783
784	IF ( bc_cs_b == 'dirichlet' ) THEN
785	ibc_cs_b = 0
786	ELSEIF ( bc_cs_b == 'neumann' ) THEN
787	ibc_cs_b = 1
788	ELSE
789	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
790	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 )
791	ENDIF
792	!
793	!-- Set Integer flags and check for possible erroneous settings for top
794	!-- boundary condition.
795	IF ( bc_cs_t == 'dirichlet' ) THEN
796	ibc_cs_t = 0
797	ELSEIF ( bc_cs_t == 'neumann' ) THEN
798	ibc_cs_t = 1
799	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
800	ibc_cs_t = 2
801	ELSEIF ( bc_cs_t == 'nested' ) THEN
802	ibc_cs_t = 3
803	ELSE
804	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
805	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
806	ENDIF
807
808	CASE ( 'set_bc_bottomtop' )
809	!
810	!-- Bottom boundary condtions for chemical species
811	DO lsp = 1, nspec
812	IF ( ibc_cs_b == 0 ) THEN
813	DO l = 0, 1
814	!
815	!-- Set index kb: For upward-facing surfaces (l=0), kb=-1, i.e.
816	!-- the chem_species(nspec)%conc_p value at the topography top (k-1)
817	!-- is set; for downward-facing surfaces (l=1), kb=1, i.e. the
818	!-- value at the topography bottom (k+1) is set.
819
820	kb = MERGE( -1, 1, l == 0 )
821	!$OMP PARALLEL DO PRIVATE( i, j, k )
822	DO m = 1, bc_h(l)%ns
823	i = bc_h(l)%i(m)
824	j = bc_h(l)%j(m)
825	k = bc_h(l)%k(m)
826	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc(k+kb,j,i)
827	ENDDO
828	ENDDO
829
830	ELSEIF ( ibc_cs_b == 1 ) THEN
831	!
832	!-- in boundary_conds there is som extra loop over m here for passive tracer
833	DO l = 0, 1
834	kb = MERGE( -1, 1, l == 0 )
835	!$OMP PARALLEL DO PRIVATE( i, j, k )
836	DO m = 1, bc_h(l)%ns
837	i = bc_h(l)%i(m)
838	j = bc_h(l)%j(m)
839	k = bc_h(l)%k(m)
840	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc_p(k,j,i)
841
842	ENDDO
843	ENDDO
844	ENDIF
845	ENDDO ! end lsp loop
846	!
847	!-- Top boundary conditions for chemical species - Should this not be done for all species?
848	IF ( ibc_cs_t == 0 ) THEN
849	DO lsp = 1, nspec
850	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
851	ENDDO
852	ELSEIF ( ibc_cs_t == 1 ) THEN
853	DO lsp = 1, nspec
854	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
855	ENDDO
856	ELSEIF ( ibc_cs_t == 2 ) THEN
857	DO lsp = 1, nspec
858	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
859	ENDDO
860	ENDIF
861
862	CASE ( 'set_bc_lateral' )
863	!
864	!-- Lateral boundary conditions for chem species at inflow boundary
865	!-- are automatically set when chem_species concentration is
866	!-- initialized. The initially set value at the inflow boundary is not
867	!-- touched during time integration, hence, this boundary value remains
868	!-- at a constant value, which is the concentration that flows into the
869	!-- domain.
870	!-- Lateral boundary conditions for chem species at outflow boundary
871
872	IF ( bc_radiation_s ) THEN
873	DO lsp = 1, nspec
874	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
875	ENDDO
876	ELSEIF ( bc_radiation_n ) THEN
877	DO lsp = 1, nspec
878	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
879	ENDDO
880	ELSEIF ( bc_radiation_l ) THEN
881	DO lsp = 1, nspec
882	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
883	ENDDO
884	ELSEIF ( bc_radiation_r ) THEN
885	DO lsp = 1, nspec
886	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
887	ENDDO
888	ENDIF
889
890	END SELECT
891
892	END SUBROUTINE chem_boundary_conds
893
894
895	!------------------------------------------------------------------------------!
896	! Description:
897	! ------------
898	!> Boundary conditions for prognostic variables in chemistry: decycling in the
899	!> x-direction-
900	!> Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
901	!> approproate for chemicals compounds since they may accumulate too much.
902	!> If no proper boundary conditions from a DYNAMIC input file are available,
903	!> de-cycling applies the initial profiles at the inflow boundaries for
904	!> Dirichlet boundary conditions
905	!------------------------------------------------------------------------------!
906	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
907
908
909	INTEGER(iwp) :: boundary !<
910	INTEGER(iwp) :: ee !<
911	INTEGER(iwp) :: copied !<
912	INTEGER(iwp) :: i !<
913	INTEGER(iwp) :: j !<
914	INTEGER(iwp) :: k !<
915	INTEGER(iwp) :: ss !<
916
917	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
918	REAL(wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: cs_3d
919	REAL(wp) :: flag !< flag to mask topography grid points
920
921
922	flag = 0.0_wp
923	!
924	!-- Left and right boundaries
925	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
926
927	DO boundary = 1, 2
928
929	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
930	!
931	!-- Initial profile is copied to ghost and first three layers
932	ss = 1
933	ee = 0
934	IF ( boundary == 1 .AND. nxl == 0 ) THEN
935	ss = nxlg
936	ee = nxl+2
937	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
938	ss = nxr-2
939	ee = nxrg
940	ENDIF
941
942	DO i = ss, ee
943	DO j = nysg, nyng
944	DO k = nzb+1, nzt
945	flag = MERGE( 1.0_wp, 0.0_wp, &
946	BTEST( wall_flags_0(k,j,i), 0 ) )
947	cs_3d(k,j,i) = cs_pr_init(k) * flag
948	ENDDO
949	ENDDO
950	ENDDO
951
952	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
953	!
954	!-- The value at the boundary is copied to the ghost layers to simulate
955	!-- an outlet with zero gradient
956	ss = 1
957	ee = 0
958	IF ( boundary == 1 .AND. nxl == 0 ) THEN
959	ss = nxlg
960	ee = nxl-1
961	copied = nxl
962	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
963	ss = nxr+1
964	ee = nxrg
965	copied = nxr
966	ENDIF
967
968	DO i = ss, ee
969	DO j = nysg, nyng
970	DO k = nzb+1, nzt
971	flag = MERGE( 1.0_wp, 0.0_wp, &
972	BTEST( wall_flags_0(k,j,i), 0 ) )
973	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
974	ENDDO
975	ENDDO
976	ENDDO
977
978	ELSE
979	WRITE(message_string,*) &
980	'unknown decycling method: decycle_method (', &
981	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
982	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
983	1, 2, 0, 6, 0 )
984	ENDIF
985	ENDDO
986	ENDIF
987	!
988	!-- South and north boundaries
989	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
990
991	DO boundary = 3, 4
992
993	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
994	!
995	!-- Initial profile is copied to ghost and first three layers
996	ss = 1
997	ee = 0
998	IF ( boundary == 3 .AND. nys == 0 ) THEN
999	ss = nysg
1000	ee = nys+2
1001	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1002	ss = nyn-2
1003	ee = nyng
1004	ENDIF
1005
1006	DO i = nxlg, nxrg
1007	DO j = ss, ee
1008	DO k = nzb+1, nzt
1009	flag = MERGE( 1.0_wp, 0.0_wp, &
1010	BTEST( wall_flags_0(k,j,i), 0 ) )
1011	cs_3d(k,j,i) = cs_pr_init(k) * flag
1012	ENDDO
1013	ENDDO
1014	ENDDO
1015
1016
1017	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
1018	!
1019	!-- The value at the boundary is copied to the ghost layers to simulate
1020	!-- an outlet with zero gradient
1021	ss = 1
1022	ee = 0
1023	IF ( boundary == 3 .AND. nys == 0 ) THEN
1024	ss = nysg
1025	ee = nys-1
1026	copied = nys
1027	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1028	ss = nyn+1
1029	ee = nyng
1030	copied = nyn
1031	ENDIF
1032
1033	DO i = nxlg, nxrg
1034	DO j = ss, ee
1035	DO k = nzb+1, nzt
1036	flag = MERGE( 1.0_wp, 0.0_wp, &
1037	BTEST( wall_flags_0(k,j,i), 0 ) )
1038	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
1039	ENDDO
1040	ENDDO
1041	ENDDO
1042
1043	ELSE
1044	WRITE(message_string,*) &
1045	'unknown decycling method: decycle_method (', &
1046	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1047	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
1048	1, 2, 0, 6, 0 )
1049	ENDIF
1050	ENDDO
1051	ENDIF
1052
1053
1054	END SUBROUTINE chem_boundary_conds_decycle
1055
1056
1057	!------------------------------------------------------------------------------!
1058	! Description:
1059	! ------------
1060	!> Subroutine for checking data output for chemical species
1061	!------------------------------------------------------------------------------!
1062	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1063
1064
1065	CHARACTER (LEN=*) :: unit !<
1066	CHARACTER (LEN=*) :: var !<
1067
1068	INTEGER(iwp) :: i
1069	INTEGER(iwp) :: lsp
1070	INTEGER(iwp) :: ilen
1071	INTEGER(iwp) :: k
1072
1073	CHARACTER(LEN=16) :: spec_name
1074
1075	!
1076	!-- Next statement is to avoid compiler warnings about unused variables
1077	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1078
1079	unit = 'illegal'
1080
1081	spec_name = TRIM( var(4:) ) !< var 1:3 is 'kc_' or 'em_'.
1082
1083	IF ( TRIM( var(1:3) ) == 'em_' ) THEN
1084	DO lsp=1,nspec
1085	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1086	unit = 'mol m-2 s-1'
1087	ENDIF
1088	!
1089	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1090	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1091	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1092	IF (spec_name(1:2) == 'PM') THEN
1093	unit = 'kg m-2 s-1'
1094	ENDIF
1095	ENDDO
1096
1097	ELSE
1098
1099	DO lsp=1,nspec
1100	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1101	unit = 'ppm'
1102	ENDIF
1103	!
1104	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1105	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1106	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1107	IF (spec_name(1:2) == 'PM') THEN
1108	unit = 'kg m-3'
1109	ENDIF
1110	ENDDO
1111
1112	DO lsp=1,nphot
1113	IF (TRIM( spec_name ) == TRIM( phot_frequen(lsp)%name ) ) THEN
1114	unit = 'sec-1'
1115	ENDIF
1116	ENDDO
1117	ENDIF
1118
1119
1120	RETURN
1121	END SUBROUTINE chem_check_data_output
1122
1123
1124	!------------------------------------------------------------------------------!
1125	! Description:
1126	! ------------
1127	!> Subroutine for checking data output of profiles for chemistry model
1128	!------------------------------------------------------------------------------!
1129	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1130
1131	USE arrays_3d
1132
1133	USE control_parameters, &
1134	ONLY: data_output_pr, message_string
1135
1136	USE profil_parameter
1137
1138	USE statistics
1139
1140
1141	CHARACTER (LEN=*) :: unit !<
1142	CHARACTER (LEN=*) :: variable !<
1143	CHARACTER (LEN=*) :: dopr_unit
1144	CHARACTER (LEN=16) :: spec_name
1145
1146	INTEGER(iwp) :: var_count, lsp !<
1147
1148
1149	spec_name = TRIM( variable(4:) )
1150
1151	IF ( .NOT. air_chemistry ) THEN
1152	message_string = 'data_output_pr = ' // &
1153	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1154	'lemented for air_chemistry = .FALSE.'
1155	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1156
1157	ELSE
1158	DO lsp = 1, nspec
1159	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1160	cs_pr_count = cs_pr_count+1
1161	cs_pr_index(cs_pr_count) = lsp
1162	dopr_index(var_count) = pr_palm+cs_pr_count
1163	dopr_unit = 'ppm'
1164	IF (spec_name(1:2) == 'PM') THEN
1165	dopr_unit = 'kg m-3'
1166	ENDIF
1167	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1168	unit = dopr_unit
1169	ENDIF
1170	ENDDO
1171	ENDIF
1172
1173	END SUBROUTINE chem_check_data_output_pr
1174
1175
1176	!------------------------------------------------------------------------------!
1177	! Description:
1178	! ------------
1179	!> Check parameters routine for chemistry_model_mod
1180	!------------------------------------------------------------------------------!
1181	SUBROUTINE chem_check_parameters
1182
1183
1184	LOGICAL :: found
1185	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1186	INTEGER (iwp) :: lsp !< running index for chem spcs.
1187	!
1188	!-- check for chemical reactions status
1189	IF ( chem_gasphase_on ) THEN
1190	message_string = 'Chemical reactions: ON'
1191	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1192	ELSEIF ( .NOT. (chem_gasphase_on) ) THEN
1193	message_string = 'Chemical reactions: OFF'
1194	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1195	ENDIF
1196	!
1197	!-- check for chemistry time-step
1198	IF ( call_chem_at_all_substeps ) THEN
1199	message_string = 'Chemistry is calculated at all meteorology time-step'
1200	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1201	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1202	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1203	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1204	ENDIF
1205	!
1206	!-- check for photolysis scheme
1207	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1208	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1209	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1210	ENDIF
1211	!
1212	!-- check for decycling of chem species
1213	IF ( (.NOT. any(decycle_method == 'neumann') ) .AND. (.NOT. any(decycle_method == 'dirichlet') ) ) THEN
1214	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1215	// 'dirichlet &available for decycling chemical species '
1216	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1217	ENDIF
1218	!
1219	!-- check for chemical mechanism used
1220	CALL get_mechanism_name
1221	IF ( chem_mechanism /= TRIM( cs_mech ) ) THEN
1222	message_string = 'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1223	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1224	ENDIF
1225	!
1226	!-- chem_check_parameters is called before the array chem_species is allocated!
1227	!-- temporary switch of this part of the check
1228	! RETURN !bK commented
1229
1230	CALL chem_init_internal
1231	!
1232	!-- check for initial chem species input
1233	lsp_usr = 1
1234	lsp = 1
1235	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1236	found = .FALSE.
1237	DO lsp = 1, nvar
1238	IF ( TRIM( cs_name (lsp_usr) ) == TRIM( chem_species(lsp)%name) ) THEN
1239	found = .TRUE.
1240	EXIT
1241	ENDIF
1242	ENDDO
1243	IF ( .NOT. found ) THEN
1244	message_string = 'Unused/incorrect input for initial surface value: ' // &
1245	TRIM( cs_name(lsp_usr) )
1246	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1247	ENDIF
1248	lsp_usr = lsp_usr + 1
1249	ENDDO
1250	!
1251	!-- check for surface emission flux chem species
1252	lsp_usr = 1
1253	lsp = 1
1254	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1255	found = .FALSE.
1256	DO lsp = 1, nvar
1257	IF ( TRIM( surface_csflux_name (lsp_usr) ) == TRIM( chem_species(lsp)%name ) ) THEN
1258	found = .TRUE.
1259	EXIT
1260	ENDIF
1261	ENDDO
1262	IF ( .NOT. found ) THEN
1263	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1264	// TRIM( surface_csflux_name(lsp_usr) )
1265	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1266	ENDIF
1267	lsp_usr = lsp_usr + 1
1268	ENDDO
1269
1270	END SUBROUTINE chem_check_parameters
1271
1272
1273	!------------------------------------------------------------------------------!
1274	! Description:
1275	! ------------
1276	!> Subroutine defining 2D output variables for chemical species
1277	!> @todo: Remove "mode" from argument list, not used.
1278	!------------------------------------------------------------------------------!
1279	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1280	two_d, nzb_do, nzt_do, fill_value )
1281
1282
1283	CHARACTER (LEN=*) :: grid !<
1284	CHARACTER (LEN=*) :: mode !<
1285	CHARACTER (LEN=*) :: variable !<
1286	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1287	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1288	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1289	LOGICAL :: found !<
1290	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1291	REAL(wp) :: fill_value
1292	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1293
1294	!
1295	!-- local variables.
1296	CHARACTER(LEN=16) :: spec_name
1297	INTEGER(iwp) :: lsp
1298	INTEGER(iwp) :: i !< grid index along x-direction
1299	INTEGER(iwp) :: j !< grid index along y-direction
1300	INTEGER(iwp) :: k !< grid index along z-direction
1301	INTEGER(iwp) :: m !< running indices for surfaces
1302	INTEGER(iwp) :: char_len !< length of a character string
1303	!
1304	!-- Next statement is to avoid compiler warnings about unused variables
1305	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1306
1307	found = .FALSE.
1308	char_len = LEN_TRIM( variable )
1309
1310	spec_name = TRIM( variable(4:char_len-3) )
1311	!
1312	!-- Output of emission values, i.e. surface fluxes cssws.
1313	IF ( variable(1:3) == 'em_' ) THEN
1314
1315	local_pf = 0.0_wp
1316
1317	DO lsp = 1, nvar
1318	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1319	!
1320	!-- No average output for now.
1321	DO m = 1, surf_lsm_h%ns
1322	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) = &
1323	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) &
1324	+ surf_lsm_h%cssws(lsp,m)
1325	ENDDO
1326	DO m = 1, surf_usm_h%ns
1327	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) = &
1328	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) &
1329	+ surf_usm_h%cssws(lsp,m)
1330	ENDDO
1331	grid = 'zu'
1332	found = .TRUE.
1333	ENDIF
1334	ENDDO
1335
1336	ELSE
1337
1338	DO lsp=1,nspec
1339	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) .AND. &
1340	( (variable(char_len-2:) == '_xy') .OR. &
1341	(variable(char_len-2:) == '_xz') .OR. &
1342	(variable(char_len-2:) == '_yz') ) ) THEN
1343	!
1344	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1345	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1346	! TRIM( chem_species(lsp)%name )
1347	IF (av == 0) THEN
1348	DO i = nxl, nxr
1349	DO j = nys, nyn
1350	DO k = nzb_do, nzt_do
1351	local_pf(i,j,k) = MERGE( &
1352	chem_species(lsp)%conc(k,j,i), &
1353	REAL( fill_value, KIND = wp ), &
1354	BTEST( wall_flags_0(k,j,i), 0 ) )
1355	ENDDO
1356	ENDDO
1357	ENDDO
1358
1359	ELSE
1360	DO i = nxl, nxr
1361	DO j = nys, nyn
1362	DO k = nzb_do, nzt_do
1363	local_pf(i,j,k) = MERGE( &
1364	chem_species(lsp)%conc_av(k,j,i), &
1365	REAL( fill_value, KIND = wp ), &
1366	BTEST( wall_flags_0(k,j,i), 0 ) )
1367	ENDDO
1368	ENDDO
1369	ENDDO
1370	ENDIF
1371	grid = 'zu'
1372	found = .TRUE.
1373	ENDIF
1374	ENDDO
1375	ENDIF
1376
1377	RETURN
1378
1379	END SUBROUTINE chem_data_output_2d
1380
1381
1382	!------------------------------------------------------------------------------!
1383	! Description:
1384	! ------------
1385	!> Subroutine defining 3D output variables for chemical species
1386	!------------------------------------------------------------------------------!
1387	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1388
1389
1390	USE surface_mod
1391
1392	CHARACTER (LEN=*) :: variable !<
1393	INTEGER(iwp) :: av !<
1394	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1395	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1396
1397	LOGICAL :: found !<
1398
1399	REAL(wp) :: fill_value !<
1400	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1401	!
1402	!-- local variables
1403	CHARACTER(LEN=16) :: spec_name
1404	INTEGER(iwp) :: i
1405	INTEGER(iwp) :: j
1406	INTEGER(iwp) :: k
1407	INTEGER(iwp) :: m !< running indices for surfaces
1408	INTEGER(iwp) :: l
1409	INTEGER(iwp) :: lsp !< running index for chem spcs
1410
1411
1412	found = .FALSE.
1413	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1414	RETURN
1415	ENDIF
1416
1417	spec_name = TRIM( variable(4:) )
1418
1419	IF ( variable(1:3) == 'em_' ) THEN
1420
1421	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1422	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1423
1424	local_pf = 0.0_wp
1425	!
1426	!-- no average for now
1427	DO m = 1, surf_usm_h%ns
1428	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1429	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1430	ENDDO
1431	DO m = 1, surf_lsm_h%ns
1432	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1433	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1434	ENDDO
1435	DO l = 0, 3
1436	DO m = 1, surf_usm_v(l)%ns
1437	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1438	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)
1439	ENDDO
1440	DO m = 1, surf_lsm_v(l)%ns
1441	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1442	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)
1443	ENDDO
1444	ENDDO
1445	found = .TRUE.
1446	ENDIF
1447	ENDDO
1448	ELSE
1449	DO lsp = 1, nspec
1450	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1451	!
1452	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1453	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1454	! TRIM( chem_species(lsp)%name )
1455	IF (av == 0) THEN
1456	DO i = nxl, nxr
1457	DO j = nys, nyn
1458	DO k = nzb_do, nzt_do
1459	local_pf(i,j,k) = MERGE( &
1460	chem_species(lsp)%conc(k,j,i), &
1461	REAL( fill_value, KIND = wp ), &
1462	BTEST( wall_flags_0(k,j,i), 0 ) )
1463	ENDDO
1464	ENDDO
1465	ENDDO
1466
1467	ELSE
1468
1469	DO i = nxl, nxr
1470	DO j = nys, nyn
1471	DO k = nzb_do, nzt_do
1472	local_pf(i,j,k) = MERGE( &
1473	chem_species(lsp)%conc_av(k,j,i),&
1474	REAL( fill_value, KIND = wp ), &
1475	BTEST( wall_flags_0(k,j,i), 0 ) )
1476	ENDDO
1477	ENDDO
1478	ENDDO
1479	ENDIF
1480	found = .TRUE.
1481	ENDIF
1482	ENDDO
1483	ENDIF
1484
1485	RETURN
1486
1487	END SUBROUTINE chem_data_output_3d
1488
1489
1490	!------------------------------------------------------------------------------!
1491	! Description:
1492	! ------------
1493	!> Subroutine defining mask output variables for chemical species
1494	!------------------------------------------------------------------------------!
1495	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf )
1496
1497
1498	USE control_parameters
1499
1500	USE surface_mod, &
1501	ONLY: get_topography_top_index_ji
1502
1503
1504	CHARACTER(LEN=5) :: grid !< flag to distinquish between staggered grids
1505	CHARACTER(LEN=*) :: variable !<
1506	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1507	LOGICAL :: found
1508	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1509	local_pf !<
1510	!
1511	!-- local variables.
1512	CHARACTER(LEN=16) :: spec_name
1513	INTEGER(iwp) :: lsp
1514	INTEGER(iwp) :: i !< grid index along x-direction
1515	INTEGER(iwp) :: j !< grid index along y-direction
1516	INTEGER(iwp) :: k !< grid index along z-direction
1517	INTEGER(iwp) :: topo_top_ind !< k index of highest horizontal surface
1518
1519	found = .TRUE.
1520	grid = 's'
1521
1522	spec_name = TRIM( variable(4:) )
1523
1524	DO lsp=1,nspec
1525	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1526	!
1527	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1528	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1529	! TRIM( chem_species(lsp)%name )
1530	IF (av == 0) THEN
1531	IF ( .NOT. mask_surface(mid) ) THEN
1532
1533	DO i = 1, mask_size_l(mid,1)
1534	DO j = 1, mask_size_l(mid,2)
1535	DO k = 1, mask_size(mid,3)
1536	local_pf(i,j,k) = chem_species(lsp)%conc( &
1537	mask_k(mid,k), &
1538	mask_j(mid,j), &
1539	mask_i(mid,i) )
1540	ENDDO
1541	ENDDO
1542	ENDDO
1543
1544	ELSE
1545	!
1546	!-- Terrain-following masked output
1547	DO i = 1, mask_size_l(mid,1)
1548	DO j = 1, mask_size_l(mid,2)
1549	!
1550	!-- Get k index of highest horizontal surface
1551	topo_top_ind = get_topography_top_index_ji( &
1552	mask_j(mid,j), &
1553	mask_i(mid,i), &
1554	grid )
1555	!
1556	!-- Save output array
1557	DO k = 1, mask_size_l(mid,3)
1558	local_pf(i,j,k) = chem_species(lsp)%conc( &
1559	MIN( topo_top_ind+mask_k(mid,k), &
1560	nzt+1 ), &
1561	mask_j(mid,j), &
1562	mask_i(mid,i) )
1563	ENDDO
1564	ENDDO
1565	ENDDO
1566
1567	ENDIF
1568	ELSE
1569	IF ( .NOT. mask_surface(mid) ) THEN
1570
1571	DO i = 1, mask_size_l(mid,1)
1572	DO j = 1, mask_size_l(mid,2)
1573	DO k = 1, mask_size_l(mid,3)
1574	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1575	mask_k(mid,k), &
1576	mask_j(mid,j), &
1577	mask_i(mid,i) )
1578	ENDDO
1579	ENDDO
1580	ENDDO
1581
1582	ELSE
1583	!
1584	!-- Terrain-following masked output
1585	DO i = 1, mask_size_l(mid,1)
1586	DO j = 1, mask_size_l(mid,2)
1587	!
1588	!-- Get k index of highest horizontal surface
1589	topo_top_ind = get_topography_top_index_ji( &
1590	mask_j(mid,j), &
1591	mask_i(mid,i), &
1592	grid )
1593	!
1594	!-- Save output array
1595	DO k = 1, mask_size_l(mid,3)
1596	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1597	MIN( topo_top_ind+mask_k(mid,k), &
1598	nzt+1 ), &
1599	mask_j(mid,j), &
1600	mask_i(mid,i) )
1601	ENDDO
1602	ENDDO
1603	ENDDO
1604
1605	ENDIF
1606
1607	ENDIF
1608	found = .FALSE.
1609	ENDIF
1610	ENDDO
1611
1612	RETURN
1613
1614	END SUBROUTINE chem_data_output_mask
1615
1616
1617	!------------------------------------------------------------------------------!
1618	! Description:
1619	! ------------
1620	!> Subroutine defining appropriate grid for netcdf variables.
1621	!> It is called out from subroutine netcdf.
1622	!------------------------------------------------------------------------------!
1623	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1624
1625
1626	CHARACTER (LEN=*), INTENT(IN) :: var !<
1627	LOGICAL, INTENT(OUT) :: found !<
1628	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1629	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1630	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1631
1632	found = .TRUE.
1633
1634	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1635	grid_x = 'x'
1636	grid_y = 'y'
1637	grid_z = 'zu'
1638	ELSE
1639	found = .FALSE.
1640	grid_x = 'none'
1641	grid_y = 'none'
1642	grid_z = 'none'
1643	ENDIF
1644
1645
1646	END SUBROUTINE chem_define_netcdf_grid
1647
1648
1649	!------------------------------------------------------------------------------!
1650	! Description:
1651	! ------------
1652	!> Subroutine defining header output for chemistry model
1653	!------------------------------------------------------------------------------!
1654	SUBROUTINE chem_header( io )
1655
1656
1657	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1658	INTEGER(iwp) :: lsp !< running index for chem spcs
1659	INTEGER(iwp) :: cs_fixed
1660	CHARACTER (LEN=80) :: docsflux_chr
1661	CHARACTER (LEN=80) :: docsinit_chr
1662	!
1663	! Get name of chemical mechanism from chem_gasphase_mod
1664	CALL get_mechanism_name
1665	!
1666	!-- Write chemistry model header
1667	WRITE( io, 1 )
1668	!
1669	!-- Gasphase reaction status
1670	IF ( chem_gasphase_on ) THEN
1671	WRITE( io, 2 )
1672	ELSE
1673	WRITE( io, 3 )
1674	ENDIF
1675	!
1676	!-- Chemistry time-step
1677	WRITE ( io, 4 ) cs_time_step
1678	!
1679	!-- Emission mode info
1680	IF ( mode_emis == "DEFAULT" ) THEN
1681	WRITE( io, 5 )
1682	ELSEIF ( mode_emis == "PARAMETERIZED" ) THEN
1683	WRITE( io, 6 )
1684	ELSEIF ( mode_emis == "PRE-PROCESSED" ) THEN
1685	WRITE( io, 7 )
1686	ENDIF
1687	!
1688	!-- Photolysis scheme info
1689	IF ( photolysis_scheme == "simple" ) THEN
1690	WRITE( io, 8 )
1691	ELSEIF (photolysis_scheme == "constant" ) THEN
1692	WRITE( io, 9 )
1693	ENDIF
1694	!
1695	!-- Emission flux info
1696	lsp = 1
1697	docsflux_chr ='Chemical species for surface emission flux: '
1698	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1699	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1700	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1701	WRITE ( io, 10 ) docsflux_chr
1702	docsflux_chr = ' '
1703	ENDIF
1704	lsp = lsp + 1
1705	ENDDO
1706
1707	IF ( docsflux_chr /= '' ) THEN
1708	WRITE ( io, 10 ) docsflux_chr
1709	ENDIF
1710	!
1711	!-- initializatoin of Surface and profile chemical species
1712
1713	lsp = 1
1714	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1715	DO WHILE ( cs_name(lsp) /= 'novalue' )
1716	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1717	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1718	WRITE ( io, 11 ) docsinit_chr
1719	docsinit_chr = ' '
1720	ENDIF
1721	lsp = lsp + 1
1722	ENDDO
1723
1724	IF ( docsinit_chr /= '' ) THEN
1725	WRITE ( io, 11 ) docsinit_chr
1726	ENDIF
1727	!
1728	!-- number of variable and fix chemical species and number of reactions
1729	cs_fixed = nspec - nvar
1730
1731	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1732	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1733	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1734	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1735
1736
1737	1 FORMAT (//' Chemistry model information:'/ &
1738	' ----------------------------'/)
1739	2 FORMAT (' --> Chemical reactions are turned on')
1740	3 FORMAT (' --> Chemical reactions are turned off')
1741	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1742	5 FORMAT (' --> Emission mode = DEFAULT ')
1743	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1744	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1745	8 FORMAT (' --> Photolysis scheme used = simple ')
1746	9 FORMAT (' --> Photolysis scheme used = constant ')
1747	10 FORMAT (/' ',A)
1748	11 FORMAT (/' ',A)
1749	!
1750	!
1751	END SUBROUTINE chem_header
1752
1753
1754	!------------------------------------------------------------------------------!
1755	! Description:
1756	! ------------
1757	!> Subroutine initializating chemistry_model_mod specific arrays
1758	!------------------------------------------------------------------------------!
1759	SUBROUTINE chem_init_arrays
1760	!
1761	!-- Please use this place to allocate required arrays
1762
1763	END SUBROUTINE chem_init_arrays
1764
1765
1766	!------------------------------------------------------------------------------!
1767	! Description:
1768	! ------------
1769	!> Subroutine initializating chemistry_model_mod
1770	!------------------------------------------------------------------------------!
1771	SUBROUTINE chem_init
1772
1773	USE chem_emissions_mod, &
1774	ONLY: chem_emissions_init
1775
1776	USE netcdf_data_input_mod, &
1777	ONLY: init_3d
1778
1779
1780	INTEGER(iwp) :: i !< running index x dimension
1781	INTEGER(iwp) :: j !< running index y dimension
1782	INTEGER(iwp) :: n !< running index for chemical species
1783
1784
1785	IF ( debug_output ) CALL debug_message( 'chem_init', 'start' )
1786	!
1787	!-- Next statement is to avoid compiler warning about unused variables
1788	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1789	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1790	ilu_urban ) == 0 ) CONTINUE
1791
1792	IF ( emissions_anthropogenic ) CALL chem_emissions_init
1793	!
1794	!-- Chemistry variables will be initialized if availabe from dynamic
1795	!-- input file. Note, it is possible to initialize only part of the chemistry
1796	!-- variables from dynamic input.
1797	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1798	DO n = 1, nspec
1799	IF ( init_3d%from_file_chem(n) ) THEN
1800	DO i = nxlg, nxrg
1801	DO j = nysg, nyng
1802	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1803	ENDDO
1804	ENDDO
1805	ENDIF
1806	ENDDO
1807	ENDIF
1808
1809	IF ( debug_output ) CALL debug_message( 'chem_init', 'end' )
1810
1811	END SUBROUTINE chem_init
1812
1813
1814	!------------------------------------------------------------------------------!
1815	! Description:
1816	! ------------
1817	!> Subroutine initializating chemistry_model_mod
1818	!> internal workaround for chem_species dependency in chem_check_parameters
1819	!------------------------------------------------------------------------------!
1820	SUBROUTINE chem_init_internal
1821
1822	USE pegrid
1823
1824	USE netcdf_data_input_mod, &
1825	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
1826	netcdf_data_input_chemistry_data
1827
1828	!
1829	!-- Local variables
1830	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1831	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1832	INTEGER(iwp) :: lsp !< running index for chem spcs
1833	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1834
1835	IF ( emissions_anthropogenic ) THEN
1836	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
1837	ENDIF
1838	!
1839	!-- Allocate memory for chemical species
1840	ALLOCATE( chem_species(nspec) )
1841	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1842	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1843	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1844	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1845	ALLOCATE( phot_frequen(nphot) )
1846	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1847	ALLOCATE( bc_cs_t_val(nspec) )
1848	!
1849	!-- Initialize arrays
1850	spec_conc_1 (:,:,:,:) = 0.0_wp
1851	spec_conc_2 (:,:,:,:) = 0.0_wp
1852	spec_conc_3 (:,:,:,:) = 0.0_wp
1853	spec_conc_av(:,:,:,:) = 0.0_wp
1854
1855
1856	DO lsp = 1, nspec
1857	chem_species(lsp)%name = spc_names(lsp)
1858
1859	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1860	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1861	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1862	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1863
1864	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1865	chem_species(lsp)%cssws_av = 0.0_wp
1866	!
1867	!-- The following block can be useful when emission module is not applied. &
1868	!-- if emission module is applied the following block will be overwritten.
1869	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1870	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1871	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1872	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1873	chem_species(lsp)%flux_s_cs = 0.0_wp
1874	chem_species(lsp)%flux_l_cs = 0.0_wp
1875	chem_species(lsp)%diss_s_cs = 0.0_wp
1876	chem_species(lsp)%diss_l_cs = 0.0_wp
1877	!
1878	!-- Allocate memory for initial concentration profiles
1879	!-- (concentration values come from namelist)
1880	!-- (@todo (FK): Because of this, chem_init is called in palm before
1881	!-- check_parameters, since conc_pr_init is used there.
1882	!-- We have to find another solution since chem_init should
1883	!-- eventually be called from init_3d_model!!)
1884	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1885	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1886
1887	ENDDO
1888	!
1889	!-- Initial concentration of profiles is prescribed by parameters cs_profile
1890	!-- and cs_heights in the namelist &chemistry_parameters
1891
1892	CALL chem_init_profiles
1893	!
1894	!-- In case there is dynamic input file, create a list of names for chemistry
1895	!-- initial input files. Also, initialize array that indicates whether the
1896	!-- respective variable is on file or not.
1897	IF ( input_pids_dynamic ) THEN
1898	ALLOCATE( init_3d%var_names_chem(1:nspec) )
1899	ALLOCATE( init_3d%from_file_chem(1:nspec) )
1900	init_3d%from_file_chem(:) = .FALSE.
1901
1902	DO lsp = 1, nspec
1903	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
1904	ENDDO
1905	ENDIF
1906	!
1907	!-- Initialize model variables
1908	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
1909	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
1910	!
1911	!-- First model run of a possible job queue.
1912	!-- Initial profiles of the variables must be computed.
1913	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
1914	!
1915	!-- Transfer initial profiles to the arrays of the 3D model
1916	DO lsp = 1, nspec
1917	DO i = nxlg, nxrg
1918	DO j = nysg, nyng
1919	DO lpr_lev = 1, nz + 1
1920	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
1921	ENDDO
1922	ENDDO
1923	ENDDO
1924	ENDDO
1925
1926	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
1927	THEN
1928
1929	DO lsp = 1, nspec
1930	DO i = nxlg, nxrg
1931	DO j = nysg, nyng
1932	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
1933	ENDDO
1934	ENDDO
1935	ENDDO
1936
1937	ENDIF
1938	!
1939	!-- If required, change the surface chem spcs at the start of the 3D run
1940	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
1941	DO lsp = 1, nspec
1942	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
1943	cs_surface_initial_change(lsp)
1944	ENDDO
1945	ENDIF
1946	!
1947	!-- Initiale old and new time levels.
1948	DO lsp = 1, nvar
1949	chem_species(lsp)%tconc_m = 0.0_wp
1950	chem_species(lsp)%conc_p = chem_species(lsp)%conc
1951	ENDDO
1952
1953	ENDIF
1954
1955	DO lsp = 1, nphot
1956	phot_frequen(lsp)%name = phot_names(lsp)
1957	!
1958	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1959	!-- IF( myid == 0 ) THEN
1960	!-- WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM( phot_names(lsp) )
1961	!-- ENDIF
1962	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
1963	ENDDO
1964
1965	! CALL photolysis_init ! probably also required for restart
1966
1967	RETURN
1968
1969	END SUBROUTINE chem_init_internal
1970
1971
1972	!------------------------------------------------------------------------------!
1973	! Description:
1974	! ------------
1975	!> Subroutine defining initial vertical profiles of chemical species (given by
1976	!> namelist parameters chem_profiles and chem_heights) --> which should work
1977	!> analogue to parameters u_profile, v_profile and uv_heights)
1978	!------------------------------------------------------------------------------!
1979	SUBROUTINE chem_init_profiles
1980	!
1981	!-- SUBROUTINE is called from chem_init in case of TRIM( initializing_actions ) /= 'read_restart_data'
1982	!< We still need to see what has to be done in case of restart run
1983
1984	USE chem_modules
1985
1986	!
1987	!-- Local variables
1988	INTEGER :: lsp !< running index for number of species in derived data type species_def
1989	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
1990	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
1991	INTEGER :: npr_lev !< the next available profile lev
1992	!
1993	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
1994	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
1995	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
1996	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
1997	!-- "cs_surface".
1998	IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
1999	lsp_usr = 1
2000	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
2001	DO lsp = 1, nspec !
2002	!
2003	!-- create initial profile (conc_pr_init) for each chemical species
2004	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
2005	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
2006	!
2007	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
2008	DO lpr_lev = 0, nzt+1
2009	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
2010	ENDDO
2011	ELSE
2012	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2013	message_string = 'The surface value of cs_heights must be 0.0'
2014	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2015	ENDIF
2016
2017	use_prescribed_profile_data = .TRUE.
2018
2019	npr_lev = 1
2020	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2021	DO lpr_lev = 1, nz+1
2022	IF ( npr_lev < 100 ) THEN
2023	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2024	npr_lev = npr_lev + 1
2025	IF ( npr_lev == 100 ) THEN
2026	message_string = 'number of chem spcs exceeding the limit'
2027	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2028	EXIT
2029	ENDIF
2030	ENDDO
2031	ENDIF
2032	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr,npr_lev+1) /= 9999999.9_wp ) THEN
2033	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2034	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2035	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
2036	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2037	ELSE
2038	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2039	ENDIF
2040	ENDDO
2041	ENDIF
2042	!
2043	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2044	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
2045	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2046	ENDIF
2047	ENDDO
2048	lsp_usr = lsp_usr + 1
2049	ENDDO
2050	ENDIF
2051
2052	END SUBROUTINE chem_init_profiles
2053
2054
2055	!------------------------------------------------------------------------------!
2056	! Description:
2057	! ------------
2058	!> Subroutine to integrate chemical species in the given chemical mechanism
2059	!------------------------------------------------------------------------------!
2060	SUBROUTINE chem_integrate_ij( i, j )
2061
2062	USE statistics, &
2063	ONLY: weight_pres
2064
2065	USE control_parameters, &
2066	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2067
2068
2069	INTEGER,INTENT(IN) :: i
2070	INTEGER,INTENT(IN) :: j
2071	!
2072	!-- local variables
2073	INTEGER(iwp) :: lsp !< running index for chem spcs.
2074	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2075	INTEGER, DIMENSION(20) :: istatus
2076	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2077	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2078	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2079	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2080	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2081	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2082	!< molecules cm^{-3} and ppm
2083
2084	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2085	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2086
2087	REAL(wp) :: conv !< conversion factor
2088	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2089	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2090	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2091	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2092	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2093	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2094	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2095	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2096
2097	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2098
2099	REAL(kind=wp) :: dt_chem
2100	!
2101	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2102	IF (chem_gasphase_on) THEN
2103	nacc = 0
2104	nrej = 0
2105
2106	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2107	!
2108	!-- convert ppm to molecules/cm**3
2109	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp *
2110	!-- hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2111	conv = ppm2fr * xna / vmolcm
2112	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2113	tmp_fact_i = 1.0_wp/tmp_fact
2114
2115	IF ( humidity ) THEN
2116	IF ( bulk_cloud_model ) THEN
2117	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2118	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2119	ELSE
2120	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2121	ENDIF
2122	ELSE
2123	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if water vapor is not computed
2124	ENDIF
2125
2126	DO lsp = 1,nspec
2127	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2128	ENDDO
2129
2130	DO lph = 1,nphot
2131	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2132	ENDDO
2133	!
2134	!-- Compute length of time step
2135	IF ( call_chem_at_all_substeps ) THEN
2136	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2137	ELSE
2138	dt_chem = dt_3d
2139	ENDIF
2140
2141	cs_time_step = dt_chem
2142
2143	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
2144	IF( time_since_reference_point <= 2*dt_3d) THEN
2145	rcntrl_local = 0
2146	ELSE
2147	rcntrl_local = rcntrl
2148	ENDIF
2149	ELSE
2150	rcntrl_local = 0
2151	END IF
2152
2153	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2154	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2155
2156	DO lsp = 1,nspec
2157	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2158	ENDDO
2159
2160
2161	ENDIF
2162
2163	RETURN
2164	END SUBROUTINE chem_integrate_ij
2165
2166
2167	!------------------------------------------------------------------------------!
2168	! Description:
2169	! ------------
2170	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2171	!------------------------------------------------------------------------------!
2172	SUBROUTINE chem_parin
2173
2174	USE chem_modules
2175	USE control_parameters
2176
2177	USE pegrid
2178	USE statistics
2179
2180
2181	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2182
2183	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2184	INTEGER(iwp) :: i !<
2185	INTEGER(iwp) :: max_pr_cs_tmp !<
2186
2187
2188	NAMELIST /chemistry_parameters/ bc_cs_b, &
2189	bc_cs_t, &
2190	call_chem_at_all_substeps, &
2191	chem_debug0, &
2192	chem_debug1, &
2193	chem_debug2, &
2194	chem_gasphase_on, &
2195	chem_mechanism, &
2196	cs_heights, &
2197	cs_name, &
2198	cs_profile, &
2199	cs_surface, &
2200	cs_surface_initial_change, &
2201	cs_vertical_gradient_level, &
2202	daytype_mdh, &
2203	decycle_chem_lr, &
2204	decycle_chem_ns, &
2205	decycle_method, &
2206	deposition_dry, &
2207	emissions_anthropogenic, &
2208	emiss_factor_main, &
2209	emiss_factor_side, &
2210	icntrl, &
2211	main_street_id, &
2212	max_street_id, &
2213	mode_emis, &
2214	my_steps, &
2215	nest_chemistry, &
2216	rcntrl, &
2217	side_street_id, &
2218	photolysis_scheme, &
2219	wall_csflux, &
2220	cs_vertical_gradient, &
2221	top_csflux, &
2222	surface_csflux, &
2223	surface_csflux_name, &
2224	time_fac_type
2225	!
2226	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2227	!-- so this way we could prescribe a specific flux value for each species
2228	!> chemistry_parameters for initial profiles
2229	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2230	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2231	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2232	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2233	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2234	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2235	!
2236	!-- Read chem namelist
2237
2238	CHARACTER(LEN=8) :: solver_type
2239
2240	icntrl = 0
2241	rcntrl = 0.0_wp
2242	my_steps = 0.0_wp
2243	photolysis_scheme = 'simple'
2244	atol = 1.0_wp
2245	rtol = 0.01_wp
2246	!
2247	!-- Try to find chemistry package
2248	REWIND ( 11 )
2249	line = ' '
2250	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2251	READ ( 11, '(A)', END=20 ) line
2252	ENDDO
2253	BACKSPACE ( 11 )
2254	!
2255	!-- Read chemistry namelist
2256	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2257	!
2258	!-- Enable chemistry model
2259	air_chemistry = .TRUE.
2260	GOTO 20
2261
2262	10 BACKSPACE( 11 )
2263	READ( 11 , '(A)') line
2264	CALL parin_fail_message( 'chemistry_parameters', line )
2265
2266	20 CONTINUE
2267	!
2268	!-- check for emission mode for chem species
2269	IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2270	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2271	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2272	ENDIF
2273
2274	t_steps = my_steps
2275	!
2276	!-- Determine the number of user-defined profiles and append them to the
2277	!-- standard data output (data_output_pr)
2278	max_pr_cs_tmp = 0
2279	i = 1
2280
2281	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2282	IF ( TRIM( data_output_pr(i)(1:3) ) == 'kc_' ) THEN
2283	max_pr_cs_tmp = max_pr_cs_tmp+1
2284	ENDIF
2285	i = i +1
2286	ENDDO
2287
2288	IF ( max_pr_cs_tmp > 0 ) THEN
2289	cs_pr_namelist_found = .TRUE.
2290	max_pr_cs = max_pr_cs_tmp
2291	ENDIF
2292
2293	! Set Solver Type
2294	IF(icntrl(3) == 0) THEN
2295	solver_type = 'rodas3' !Default
2296	ELSE IF(icntrl(3) == 1) THEN
2297	solver_type = 'ros2'
2298	ELSE IF(icntrl(3) == 2) THEN
2299	solver_type = 'ros3'
2300	ELSE IF(icntrl(3) == 3) THEN
2301	solver_type = 'ro4'
2302	ELSE IF(icntrl(3) == 4) THEN
2303	solver_type = 'rodas3'
2304	ELSE IF(icntrl(3) == 5) THEN
2305	solver_type = 'rodas4'
2306	ELSE IF(icntrl(3) == 6) THEN
2307	solver_type = 'Rang3'
2308	ELSE
2309	message_string = 'illegal solver type'
2310	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2311	END IF
2312
2313	!
2314	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2315	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM( solver_type )
2316	!kk Has to be changed to right calling sequence
2317	! IF(myid == 0) THEN
2318	! write(9,*) ' '
2319	! write(9,*) 'kpp setup '
2320	! write(9,*) ' '
2321	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM( solver_type )
2322	! write(9,*) ' '
2323	! write(9,*) ' Hstart = ',rcntrl(3)
2324	! write(9,*) ' FacMin = ',rcntrl(4)
2325	! write(9,*) ' FacMax = ',rcntrl(5)
2326	! write(9,*) ' '
2327	! IF(vl_dim > 1) THEN
2328	! write(9,*) ' Vector mode vektor length = ',vl_dim
2329	! ELSE
2330	! write(9,*) ' Scalar mode'
2331	! ENDIF
2332	! write(9,*) ' '
2333	! END IF
2334
2335	RETURN
2336
2337	END SUBROUTINE chem_parin
2338
2339
2340	!------------------------------------------------------------------------------!
2341	! Description:
2342	! ------------
2343	!> Call for all grid points
2344	!------------------------------------------------------------------------------!
2345	SUBROUTINE chem_actions( location )
2346
2347
2348	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2349
2350	SELECT CASE ( location )
2351
2352	CASE ( 'before_prognostic_equations' )
2353	!
2354	!-- Chemical reactions and deposition
2355	IF ( chem_gasphase_on ) THEN
2356	!
2357	!-- If required, calculate photolysis frequencies -
2358	!-- UNFINISHED: Why not before the intermediate timestep loop?
2359	IF ( intermediate_timestep_count == 1 ) THEN
2360	CALL photolysis_control
2361	ENDIF
2362
2363	ENDIF
2364
2365	CASE DEFAULT
2366	CONTINUE
2367
2368	END SELECT
2369
2370	END SUBROUTINE chem_actions
2371
2372
2373	!------------------------------------------------------------------------------!
2374	! Description:
2375	! ------------
2376	!> Call for grid points i,j
2377	!------------------------------------------------------------------------------!
2378
2379	SUBROUTINE chem_actions_ij( i, j, location )
2380
2381
2382	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2383	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2384	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2385	INTEGER(iwp) :: dummy !< call location string
2386
2387	IF ( air_chemistry ) dummy = i + j
2388
2389	SELECT CASE ( location )
2390
2391	CASE DEFAULT
2392	CONTINUE
2393
2394	END SELECT
2395
2396
2397	END SUBROUTINE chem_actions_ij
2398
2399
2400	!------------------------------------------------------------------------------!
2401	! Description:
2402	! ------------
2403	!> Call for all grid points
2404	!------------------------------------------------------------------------------!
2405	SUBROUTINE chem_non_transport_physics()
2406
2407
2408	INTEGER(iwp) :: i !<
2409	INTEGER(iwp) :: j !<
2410
2411	!
2412	!-- Calculation of chemical reactions and deposition.
2413
2414
2415	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2416
2417	IF ( chem_gasphase_on ) THEN
2418	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2419	!$OMP PARALLEL PRIVATE (i,j)
2420	!$OMP DO schedule(static,1)
2421	DO i = nxl, nxr
2422	DO j = nys, nyn
2423	CALL chem_integrate( i, j )
2424	ENDDO
2425	ENDDO
2426	!$OMP END PARALLEL
2427	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2428	ENDIF
2429
2430	IF ( deposition_dry ) THEN
2431	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2432	DO i = nxl, nxr
2433	DO j = nys, nyn
2434	CALL chem_depo( i, j )
2435	ENDDO
2436	ENDDO
2437	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2438	ENDIF
2439
2440	ENDIF
2441
2442
2443
2444	END SUBROUTINE chem_non_transport_physics
2445
2446
2447	!------------------------------------------------------------------------------!
2448	! Description:
2449	! ------------
2450	!> Call for grid points i,j
2451	!------------------------------------------------------------------------------!
2452	SUBROUTINE chem_non_transport_physics_ij( i, j )
2453
2454
2455	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2456	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2457
2458	!
2459	!-- Calculation of chemical reactions and deposition.
2460
2461
2462	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2463
2464	IF ( chem_gasphase_on ) THEN
2465	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2466	CALL chem_integrate( i, j )
2467	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2468	ENDIF
2469
2470	IF ( deposition_dry ) THEN
2471	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2472	CALL chem_depo( i, j )
2473	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2474	ENDIF
2475
2476	ENDIF
2477
2478
2479
2480	END SUBROUTINE chem_non_transport_physics_ij
2481
2482	!------------------------------------------------------------------------------!
2483	! Description:
2484	! ------------
2485	!> routine for exchange horiz of chemical quantities
2486	!------------------------------------------------------------------------------!
2487	SUBROUTINE chem_exchange_horiz_bounds
2488
2489	INTEGER(iwp) :: lsp !<
2490	INTEGER(iwp) :: lsp_usr !<
2491
2492	!
2493	!-- Loop over chemical species
2494	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'start' )
2495	DO lsp = 1, nvar
2496	CALL exchange_horiz( chem_species(lsp)%conc, nbgp )
2497	lsp_usr = 1
2498	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' )
2499	IF ( TRIM(chem_species(lsp)%name) == TRIM(cs_name(lsp_usr)) ) THEN
2500
2501	CALL chem_boundary_conds( chem_species(lsp)%conc_p, &
2502	chem_species(lsp)%conc_pr_init )
2503
2504	ENDIF
2505	lsp_usr = lsp_usr +1
2506	ENDDO
2507
2508
2509	ENDDO
2510	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'stop' )
2511
2512
2513	END SUBROUTINE chem_exchange_horiz_bounds
2514
2515
2516	!------------------------------------------------------------------------------!
2517	! Description:
2518	! ------------
2519	!> Subroutine calculating prognostic equations for chemical species
2520	!> (vector-optimized).
2521	!> Routine is called separately for each chemical species over a loop from
2522	!> prognostic_equations.
2523	!------------------------------------------------------------------------------!
2524	SUBROUTINE chem_prognostic_equations()
2525
2526
2527	INTEGER :: i !< running index
2528	INTEGER :: j !< running index
2529	INTEGER :: k !< running index
2530
2531	INTEGER(iwp) :: ilsp !<
2532
2533
2534	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'start' )
2535
2536	DO ilsp = 1, nvar
2537	!
2538	!-- Tendency terms for chemical species
2539	tend = 0.0_wp
2540	!
2541	!-- Advection terms
2542	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2543	IF ( ws_scheme_sca ) THEN
2544	CALL advec_s_ws( chem_species(ilsp)%conc, 'kc' )
2545	ELSE
2546	CALL advec_s_pw( chem_species(ilsp)%conc )
2547	ENDIF
2548	ELSE
2549	CALL advec_s_up( chem_species(ilsp)%conc )
2550	ENDIF
2551	!
2552	!-- Diffusion terms (the last three arguments are zero)
2553	CALL diffusion_s( chem_species(ilsp)%conc, &
2554	surf_def_h(0)%cssws(ilsp,:), &
2555	surf_def_h(1)%cssws(ilsp,:), &
2556	surf_def_h(2)%cssws(ilsp,:), &
2557	surf_lsm_h%cssws(ilsp,:), &
2558	surf_usm_h%cssws(ilsp,:), &
2559	surf_def_v(0)%cssws(ilsp,:), &
2560	surf_def_v(1)%cssws(ilsp,:), &
2561	surf_def_v(2)%cssws(ilsp,:), &
2562	surf_def_v(3)%cssws(ilsp,:), &
2563	surf_lsm_v(0)%cssws(ilsp,:), &
2564	surf_lsm_v(1)%cssws(ilsp,:), &
2565	surf_lsm_v(2)%cssws(ilsp,:), &
2566	surf_lsm_v(3)%cssws(ilsp,:), &
2567	surf_usm_v(0)%cssws(ilsp,:), &
2568	surf_usm_v(1)%cssws(ilsp,:), &
2569	surf_usm_v(2)%cssws(ilsp,:), &
2570	surf_usm_v(3)%cssws(ilsp,:) )
2571	!
2572	!-- Prognostic equation for chemical species
2573	DO i = nxl, nxr
2574	DO j = nys, nyn
2575	DO k = nzb+1, nzt
2576	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) &
2577	+ ( dt_3d * &
2578	( tsc(2) * tend(k,j,i) &
2579	+ tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) &
2580	) &
2581	- tsc(5) * rdf_sc(k) &
2582	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2583	) &
2584	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
2585
2586	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2587	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i)
2588	ENDIF
2589	ENDDO
2590	ENDDO
2591	ENDDO
2592	!
2593	!-- Calculate tendencies for the next Runge-Kutta step
2594	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2595	IF ( intermediate_timestep_count == 1 ) THEN
2596	DO i = nxl, nxr
2597	DO j = nys, nyn
2598	DO k = nzb+1, nzt
2599	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2600	ENDDO
2601	ENDDO
2602	ENDDO
2603	ELSEIF ( intermediate_timestep_count < &
2604	intermediate_timestep_count_max ) THEN
2605	DO i = nxl, nxr
2606	DO j = nys, nyn
2607	DO k = nzb+1, nzt
2608	chem_species(ilsp)%tconc_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2609	+ 5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2610	ENDDO
2611	ENDDO
2612	ENDDO
2613	ENDIF
2614	ENDIF
2615
2616	ENDDO
2617
2618	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'stop' )
2619
2620	END SUBROUTINE chem_prognostic_equations
2621
2622
2623	!------------------------------------------------------------------------------!
2624	! Description:
2625	! ------------
2626	!> Subroutine calculating prognostic equations for chemical species
2627	!> (cache-optimized).
2628	!> Routine is called separately for each chemical species over a loop from
2629	!> prognostic_equations.
2630	!------------------------------------------------------------------------------!
2631	SUBROUTINE chem_prognostic_equations_ij( i, j, i_omp_start, tn )
2632
2633
2634	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn
2635	INTEGER(iwp) :: ilsp
2636	!
2637	!-- local variables
2638
2639	INTEGER :: k
2640
2641	DO ilsp = 1, nvar
2642	!
2643	!-- Tendency-terms for chem spcs.
2644	tend(:,j,i) = 0.0_wp
2645	!
2646	!-- Advection terms
2647	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2648	IF ( ws_scheme_sca ) THEN
2649	CALL advec_s_ws( i, j, chem_species(ilsp)%conc, 'kc', chem_species(ilsp)%flux_s_cs, &
2650	chem_species(ilsp)%diss_s_cs, chem_species(ilsp)%flux_l_cs, &
2651	chem_species(ilsp)%diss_l_cs, i_omp_start, tn )
2652	ELSE
2653	CALL advec_s_pw( i, j, chem_species(ilsp)%conc )
2654	ENDIF
2655	ELSE
2656	CALL advec_s_up( i, j, chem_species(ilsp)%conc )
2657	ENDIF
2658	!
2659	!-- Diffusion terms (the last three arguments are zero)
2660
2661	CALL diffusion_s( i, j, chem_species(ilsp)%conc, &
2662	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2663	surf_def_h(2)%cssws(ilsp,:), &
2664	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2665	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2666	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2667	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2668	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2669	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2670	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2671	!
2672	!-- Prognostic equation for chem spcs
2673	DO k = nzb+1, nzt
2674	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) + ( dt_3d * &
2675	( tsc(2) * tend(k,j,i) + &
2676	tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) ) &
2677	- tsc(5) * rdf_sc(k) &
2678	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2679	) &
2680	* MERGE( 1.0_wp, 0.0_wp, &
2681	BTEST( wall_flags_0(k,j,i), 0 ) &
2682	)
2683
2684	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2685	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i) !FKS6
2686	ENDIF
2687	ENDDO
2688	!
2689	!-- Calculate tendencies for the next Runge-Kutta step
2690	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2691	IF ( intermediate_timestep_count == 1 ) THEN
2692	DO k = nzb+1, nzt
2693	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2694	ENDDO
2695	ELSEIF ( intermediate_timestep_count < &
2696	intermediate_timestep_count_max ) THEN
2697	DO k = nzb+1, nzt
2698	chem_species(ilsp)%tconc_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2699	5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2700	ENDDO
2701	ENDIF
2702	ENDIF
2703
2704	ENDDO
2705
2706	END SUBROUTINE chem_prognostic_equations_ij
2707
2708
2709	!------------------------------------------------------------------------------!
2710	! Description:
2711	! ------------
2712	!> Subroutine to read restart data of chemical species
2713	!------------------------------------------------------------------------------!
2714	SUBROUTINE chem_rrd_local( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2715	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2716	nys_on_file, tmp_3d, found )
2717
2718	USE control_parameters
2719
2720
2721	CHARACTER (LEN=20) :: spc_name_av !<
2722
2723	INTEGER(iwp) :: lsp !<
2724	INTEGER(iwp) :: k !<
2725	INTEGER(iwp) :: nxlc !<
2726	INTEGER(iwp) :: nxlf !<
2727	INTEGER(iwp) :: nxl_on_file !<
2728	INTEGER(iwp) :: nxrc !<
2729	INTEGER(iwp) :: nxrf !<
2730	INTEGER(iwp) :: nxr_on_file !<
2731	INTEGER(iwp) :: nync !<
2732	INTEGER(iwp) :: nynf !<
2733	INTEGER(iwp) :: nyn_on_file !<
2734	INTEGER(iwp) :: nysc !<
2735	INTEGER(iwp) :: nysf !<
2736	INTEGER(iwp) :: nys_on_file !<
2737
2738	LOGICAL, INTENT(OUT) :: found
2739
2740	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
2741
2742
2743	found = .FALSE.
2744
2745
2746	IF ( ALLOCATED(chem_species) ) THEN
2747
2748	DO lsp = 1, nspec
2749
2750	!< for time-averaged chemical conc.
2751	spc_name_av = TRIM( chem_species(lsp)%name )//'_av'
2752
2753	IF ( restart_string(1:length) == TRIM( chem_species(lsp)%name) ) &
2754	THEN
2755	!< read data into tmp_3d
2756	IF ( k == 1 ) READ ( 13 ) tmp_3d
2757	!< fill ..%conc in the restart run
2758	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
2759	nxlc-nbgp:nxrc+nbgp) = &
2760	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2761	found = .TRUE.
2762	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
2763	IF ( k == 1 ) READ ( 13 ) tmp_3d
2764	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
2765	nxlc-nbgp:nxrc+nbgp) = &
2766	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2767	found = .TRUE.
2768	ENDIF
2769
2770	ENDDO
2771
2772	ENDIF
2773
2774
2775	END SUBROUTINE chem_rrd_local
2776
2777
2778	!-------------------------------------------------------------------------------!
2779	!> Description:
2780	!> Calculation of horizontally averaged profiles
2781	!> This routine is called for every statistic region (sr) defined by the user,
2782	!> but at least for the region "total domain" (sr=0).
2783	!> quantities.
2784	!-------------------------------------------------------------------------------!
2785	SUBROUTINE chem_statistics( mode, sr, tn )
2786
2787
2788	USE arrays_3d
2789
2790	USE statistics
2791
2792
2793	CHARACTER (LEN=*) :: mode !<
2794
2795	INTEGER(iwp) :: i !< running index on x-axis
2796	INTEGER(iwp) :: j !< running index on y-axis
2797	INTEGER(iwp) :: k !< vertical index counter
2798	INTEGER(iwp) :: sr !< statistical region
2799	INTEGER(iwp) :: tn !< thread number
2800	INTEGER(iwp) :: lpr !< running index chem spcs
2801
2802	IF ( mode == 'profiles' ) THEN
2803	!
2804	!
2805	!-- Sample on how to calculate horizontally averaged profiles of user-
2806	!-- defined quantities. Each quantity is identified by the index
2807	!-- "pr_palm+#" where "#" is an integer starting from 1. These
2808	!-- user-profile-numbers must also be assigned to the respective strings
2809	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
2810	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
2811	!-- wpt), dim-4 = statistical region.
2812
2813	!$OMP DO
2814	DO i = nxl, nxr
2815	DO j = nys, nyn
2816	DO k = nzb, nzt+1
2817	DO lpr = 1, cs_pr_count
2818
2819	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
2820	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
2821	rmask(j,i,sr) * &
2822	MERGE( 1.0_wp, 0.0_wp, &
2823	BTEST( wall_flags_0(k,j,i), 22 ) )
2824	ENDDO
2825	ENDDO
2826	ENDDO
2827	ENDDO
2828	ELSEIF ( mode == 'time_series' ) THEN
2829	! @todo
2830	ENDIF
2831
2832	END SUBROUTINE chem_statistics
2833
2834
2835	!------------------------------------------------------------------------------!
2836	! Description:
2837	! ------------
2838	!> Subroutine for swapping of timelevels for chemical species
2839	!> called out from subroutine swap_timelevel
2840	!------------------------------------------------------------------------------!
2841
2842
2843	SUBROUTINE chem_swap_timelevel( level )
2844
2845
2846	INTEGER(iwp), INTENT(IN) :: level
2847	!
2848	!-- local variables
2849	INTEGER(iwp) :: lsp
2850
2851
2852	IF ( level == 0 ) THEN
2853	DO lsp=1, nvar
2854	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2855	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2856	ENDDO
2857	ELSE
2858	DO lsp=1, nvar
2859	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2860	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2861	ENDDO
2862	ENDIF
2863
2864	RETURN
2865	END SUBROUTINE chem_swap_timelevel
2866
2867
2868	!------------------------------------------------------------------------------!
2869	! Description:
2870	! ------------
2871	!> Subroutine to write restart data for chemistry model
2872	!------------------------------------------------------------------------------!
2873	SUBROUTINE chem_wrd_local
2874
2875
2876	INTEGER(iwp) :: lsp !< running index for chem spcs.
2877
2878	DO lsp = 1, nspec
2879	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
2880	WRITE ( 14 ) chem_species(lsp)%conc
2881	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
2882	WRITE ( 14 ) chem_species(lsp)%conc_av
2883	ENDDO
2884
2885	END SUBROUTINE chem_wrd_local
2886
2887
2888	!-------------------------------------------------------------------------------!
2889	! Description:
2890	! ------------
2891	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
2892	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
2893	!> considered. The deposition of particles is derived following Zhang et al.,
2894	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
2895	!>
2896	!> @TODO: Consider deposition on vertical surfaces
2897	!> @TODO: Consider overlaying horizontal surfaces
2898	!> @TODO: Consider resolved vegetation
2899	!> @TODO: Check error messages
2900	!-------------------------------------------------------------------------------!
2901	SUBROUTINE chem_depo( i, j )
2902
2903	USE control_parameters, &
2904	ONLY: dt_3d, intermediate_timestep_count, latitude
2905
2906	USE arrays_3d, &
2907	ONLY: dzw, rho_air_zw
2908
2909	USE date_and_time_mod, &
2910	ONLY: day_of_year
2911
2912	USE surface_mod, &
2913	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
2914	surf_type, surf_usm_h
2915
2916	USE radiation_model_mod, &
2917	ONLY: cos_zenith
2918
2919
2920	INTEGER(iwp), INTENT(IN) :: i
2921	INTEGER(iwp), INTENT(IN) :: j
2922	INTEGER(iwp) :: k !< matching k to surface m at i,j
2923	INTEGER(iwp) :: lsp !< running index for chem spcs.
2924	INTEGER(iwp) :: luv_palm !< index of PALM LSM vegetation_type at current surface element
2925	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
2926	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
2927	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
2928	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
2929	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
2930	INTEGER(iwp) :: luv_dep !< matching DEPAC LU to luv_palm
2931	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
2932	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
2933	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
2934	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
2935	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
2936	INTEGER(iwp) :: m !< index for horizontal surfaces
2937
2938	INTEGER(iwp) :: pspec !< running index
2939	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
2940	!
2941	!-- Vegetation !< Assign PALM classes to DEPAC land use classes
2942	INTEGER(iwp) :: ind_luv_user = 0 !< ERROR as no class given in PALM
2943	INTEGER(iwp) :: ind_luv_b_soil = 1 !< assigned to ilu_desert
2944	INTEGER(iwp) :: ind_luv_mixed_crops = 2 !< assigned to ilu_arable
2945	INTEGER(iwp) :: ind_luv_s_grass = 3 !< assigned to ilu_grass
2946	INTEGER(iwp) :: ind_luv_ev_needle_trees = 4 !< assigned to ilu_coniferous_forest
2947	INTEGER(iwp) :: ind_luv_de_needle_trees = 5 !< assigned to ilu_coniferous_forest
2948	INTEGER(iwp) :: ind_luv_ev_broad_trees = 6 !< assigned to ilu_tropical_forest
2949	INTEGER(iwp) :: ind_luv_de_broad_trees = 7 !< assigned to ilu_deciduous_forest
2950	INTEGER(iwp) :: ind_luv_t_grass = 8 !< assigned to ilu_grass
2951	INTEGER(iwp) :: ind_luv_desert = 9 !< assigned to ilu_desert
2952	INTEGER(iwp) :: ind_luv_tundra = 10 !< assigned to ilu_other
2953	INTEGER(iwp) :: ind_luv_irr_crops = 11 !< assigned to ilu_arable
2954	INTEGER(iwp) :: ind_luv_semidesert = 12 !< assigned to ilu_other
2955	INTEGER(iwp) :: ind_luv_ice = 13 !< assigned to ilu_ice
2956	INTEGER(iwp) :: ind_luv_marsh = 14 !< assigned to ilu_other
2957	INTEGER(iwp) :: ind_luv_ev_shrubs = 15 !< assigned to ilu_mediterrean_scrub
2958	INTEGER(iwp) :: ind_luv_de_shrubs = 16 !< assigned to ilu_mediterrean_scrub
2959	INTEGER(iwp) :: ind_luv_mixed_forest = 17 !< assigned to ilu_coniferous_forest (ave(decid+conif))
2960	INTEGER(iwp) :: ind_luv_intrup_forest = 18 !< assigned to ilu_other (ave(other+decid))
2961	!
2962	!-- Water
2963	INTEGER(iwp) :: ind_luw_user = 0 !< ERROR as no class given in PALM
2964	INTEGER(iwp) :: ind_luw_lake = 1 !< assigned to ilu_water_inland
2965	INTEGER(iwp) :: ind_luw_river = 2 !< assigned to ilu_water_inland
2966	INTEGER(iwp) :: ind_luw_ocean = 3 !< assigned to ilu_water_sea
2967	INTEGER(iwp) :: ind_luw_pond = 4 !< assigned to ilu_water_inland
2968	INTEGER(iwp) :: ind_luw_fountain = 5 !< assigned to ilu_water_inland
2969	!
2970	!-- Pavement
2971	INTEGER(iwp) :: ind_lup_user = 0 !< ERROR as no class given in PALM
2972	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< assigned to ilu_desert
2973	INTEGER(iwp) :: ind_lup_asph = 2 !< assigned to ilu_desert
2974	INTEGER(iwp) :: ind_lup_conc = 3 !< assigned to ilu_desert
2975	INTEGER(iwp) :: ind_lup_sett = 4 !< assigned to ilu_desert
2976	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< assigned to ilu_desert
2977	INTEGER(iwp) :: ind_lup_cobblest = 6 !< assigned to ilu_desert
2978	INTEGER(iwp) :: ind_lup_metal = 7 !< assigned to ilu_desert
2979	INTEGER(iwp) :: ind_lup_wood = 8 !< assigned to ilu_desert
2980	INTEGER(iwp) :: ind_lup_gravel = 9 !< assigned to ilu_desert
2981	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< assigned to ilu_desert
2982	INTEGER(iwp) :: ind_lup_pebblest = 11 !< assigned to ilu_desert
2983	INTEGER(iwp) :: ind_lup_woodchips = 12 !< assigned to ilu_desert
2984	INTEGER(iwp) :: ind_lup_tartan = 13 !< assigned to ilu_desert
2985	INTEGER(iwp) :: ind_lup_art_turf = 14 !< assigned to ilu_desert
2986	INTEGER(iwp) :: ind_lup_clay = 15 !< assigned to ilu_desert
2987	!
2988	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
2989	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
2990	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
2991	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
2992
2993	INTEGER(iwp) :: part_type !< index for particle type (PM10 or PM25) in particle_pars
2994
2995	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
2996
2997	REAL(wp) :: dt_chem !< length of chem time step
2998	REAL(wp) :: dh !< vertical grid size
2999	REAL(wp) :: inv_dh !< inverse of vertical grid size
3000	REAL(wp) :: dt_dh !< dt_chem/dh
3001
3002	REAL(wp) :: dens !< density at layer k at i,j
3003	REAL(wp) :: r_aero_surf !< aerodynamic resistance (s/m) at current surface element
3004	REAL(wp) :: ustar_surf !< ustar at current surface element
3005	REAL(wp) :: z0h_surf !< roughness length for heat at current surface element
3006	REAL(wp) :: solar_rad !< solar radiation, direct and diffuse, at current surface element
3007	REAL(wp) :: ppm2ugm3 !< conversion factor from ppm to ug/m3
3008	REAL(wp) :: rh_surf !< relative humidity at current surface element
3009	REAL(wp) :: lai !< leaf area index at current surface element
3010	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
3011
3012	REAL(wp) :: slinnfac
3013	REAL(wp) :: visc !< Viscosity
3014	REAL(wp) :: vs !< Sedimentation velocity
3015	REAL(wp) :: vd_lu !< deposition velocity (m/s)
3016	REAL(wp) :: rs !< Sedimentaion resistance (s/m)
3017	REAL(wp) :: rb !< quasi-laminar boundary layer resistance (s/m)
3018	REAL(wp) :: rc_tot !< total canopy resistance (s/m)
3019
3020	REAL(wp) :: conc_ijk_ugm3 !< concentration at i, j, k in ug/m3
3021	REAL(wp) :: diffusivity !< diffusivity
3022
3023
3024	REAL(wp), DIMENSION(nspec) :: bud_luv !< budget for LSM vegetation type at current surface element
3025	REAL(wp), DIMENSION(nspec) :: bud_lup !< budget for LSM pavement type at current surface element
3026	REAL(wp), DIMENSION(nspec) :: bud_luw !< budget for LSM water type at current surface element
3027	REAL(wp), DIMENSION(nspec) :: bud_luu !< budget for USM walls/roofs at current surface element
3028	REAL(wp), DIMENSION(nspec) :: bud_lug !< budget for USM green surfaces at current surface element
3029	REAL(wp), DIMENSION(nspec) :: bud_lud !< budget for USM windows at current surface element
3030	REAL(wp), DIMENSION(nspec) :: bud !< overall budget at current surface element
3031	REAL(wp), DIMENSION(nspec) :: conc_ijk !< concentration at i,j,k
3032	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3), for now kept to zero for all species!
3033
3034
3035	REAL(wp) :: temp_tmp !< temperatur at i,j,k
3036	REAL(wp) :: ts !< surface temperatur in degrees celsius
3037	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
3038	!
3039	!-- Particle parameters (PM10 (1), PM25 (2))
3040	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
3041	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
3042	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
3043	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
3044	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
3045	/), (/ 3, 2 /) )
3046
3047	LOGICAL :: match_lsm !< flag indicating natural-type surface
3048	LOGICAL :: match_usm !< flag indicating urban-type surface
3049	!
3050	!-- List of names of possible tracers
3051	CHARACTER(LEN=*), PARAMETER :: pspecnames(nposp) = (/ &
3052	'NO2 ', & !< NO2
3053	'NO ', & !< NO
3054	'O3 ', & !< O3
3055	'CO ', & !< CO
3056	'form ', & !< FORM
3057	'ald ', & !< ALD
3058	'pan ', & !< PAN
3059	'mgly ', & !< MGLY
3060	'par ', & !< PAR
3061	'ole ', & !< OLE
3062	'eth ', & !< ETH
3063	'tol ', & !< TOL
3064	'cres ', & !< CRES
3065	'xyl ', & !< XYL
3066	'SO4a_f ', & !< SO4a_f
3067	'SO2 ', & !< SO2
3068	'HNO2 ', & !< HNO2
3069	'CH4 ', & !< CH4
3070	'NH3 ', & !< NH3
3071	'NO3 ', & !< NO3
3072	'OH ', & !< OH
3073	'HO2 ', & !< HO2
3074	'N2O5 ', & !< N2O5
3075	'SO4a_c ', & !< SO4a_c
3076	'NH4a_f ', & !< NH4a_f
3077	'NO3a_f ', & !< NO3a_f
3078	'NO3a_c ', & !< NO3a_c
3079	'C2O3 ', & !< C2O3
3080	'XO2 ', & !< XO2
3081	'XO2N ', & !< XO2N
3082	'cro ', & !< CRO
3083	'HNO3 ', & !< HNO3
3084	'H2O2 ', & !< H2O2
3085	'iso ', & !< ISO
3086	'ispd ', & !< ISPD
3087	'to2 ', & !< TO2
3088	'open ', & !< OPEN
3089	'terp ', & !< TERP
3090	'ec_f ', & !< EC_f
3091	'ec_c ', & !< EC_c
3092	'pom_f ', & !< POM_f
3093	'pom_c ', & !< POM_c
3094	'ppm_f ', & !< PPM_f
3095	'ppm_c ', & !< PPM_c
3096	'na_ff ', & !< Na_ff
3097	'na_f ', & !< Na_f
3098	'na_c ', & !< Na_c
3099	'na_cc ', & !< Na_cc
3100	'na_ccc ', & !< Na_ccc
3101	'dust_ff ', & !< dust_ff
3102	'dust_f ', & !< dust_f
3103	'dust_c ', & !< dust_c
3104	'dust_cc ', & !< dust_cc
3105	'dust_ccc ', & !< dust_ccc
3106	'tpm10 ', & !< tpm10
3107	'tpm25 ', & !< tpm25
3108	'tss ', & !< tss
3109	'tdust ', & !< tdust
3110	'tc ', & !< tc
3111	'tcg ', & !< tcg
3112	'tsoa ', & !< tsoa
3113	'tnmvoc ', & !< tnmvoc
3114	'SOxa ', & !< SOxa
3115	'NOya ', & !< NOya
3116	'NHxa ', & !< NHxa
3117	'NO2_obs ', & !< NO2_obs
3118	'tpm10_biascorr', & !< tpm10_biascorr
3119	'tpm25_biascorr', & !< tpm25_biascorr
3120	'O3_biascorr ' /) !< o3_biascorr
3121	!
3122	!-- tracer mole mass:
3123	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3124	xm_O * 2 + xm_N, & !< NO2
3125	xm_O + xm_N, & !< NO
3126	xm_O * 3, & !< O3
3127	xm_C + xm_O, & !< CO
3128	xm_H * 2 + xm_C + xm_O, & !< FORM
3129	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3130	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3131	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3132	xm_H * 3 + xm_C, & !< PAR
3133	xm_H * 3 + xm_C * 2, & !< OLE
3134	xm_H * 4 + xm_C * 2, & !< ETH
3135	xm_H * 8 + xm_C * 7, & !< TOL
3136	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3137	xm_H * 10 + xm_C * 8, & !< XYL
3138	xm_S + xm_O * 4, & !< SO4a_f
3139	xm_S + xm_O * 2, & !< SO2
3140	xm_H + xm_O * 2 + xm_N, & !< HNO2
3141	xm_H * 4 + xm_C, & !< CH4
3142	xm_H * 3 + xm_N, & !< NH3
3143	xm_O * 3 + xm_N, & !< NO3
3144	xm_H + xm_O, & !< OH
3145	xm_H + xm_O * 2, & !< HO2
3146	xm_O * 5 + xm_N * 2, & !< N2O5
3147	xm_S + xm_O * 4, & !< SO4a_c
3148	xm_H * 4 + xm_N, & !< NH4a_f
3149	xm_O * 3 + xm_N, & !< NO3a_f
3150	xm_O * 3 + xm_N, & !< NO3a_c
3151	xm_C * 2 + xm_O * 3, & !< C2O3
3152	xm_dummy, & !< XO2
3153	xm_dummy, & !< XO2N
3154	xm_dummy, & !< CRO
3155	xm_H + xm_O * 3 + xm_N, & !< HNO3
3156	xm_H * 2 + xm_O * 2, & !< H2O2
3157	xm_H * 8 + xm_C * 5, & !< ISO
3158	xm_dummy, & !< ISPD
3159	xm_dummy, & !< TO2
3160	xm_dummy, & !< OPEN
3161	xm_H * 16 + xm_C * 10, & !< TERP
3162	xm_dummy, & !< EC_f
3163	xm_dummy, & !< EC_c
3164	xm_dummy, & !< POM_f
3165	xm_dummy, & !< POM_c
3166	xm_dummy, & !< PPM_f
3167	xm_dummy, & !< PPM_c
3168	xm_Na, & !< Na_ff
3169	xm_Na, & !< Na_f
3170	xm_Na, & !< Na_c
3171	xm_Na, & !< Na_cc
3172	xm_Na, & !< Na_ccc
3173	xm_dummy, & !< dust_ff
3174	xm_dummy, & !< dust_f
3175	xm_dummy, & !< dust_c
3176	xm_dummy, & !< dust_cc
3177	xm_dummy, & !< dust_ccc
3178	xm_dummy, & !< tpm10
3179	xm_dummy, & !< tpm25
3180	xm_dummy, & !< tss
3181	xm_dummy, & !< tdust
3182	xm_dummy, & !< tc
3183	xm_dummy, & !< tcg
3184	xm_dummy, & !< tsoa
3185	xm_dummy, & !< tnmvoc
3186	xm_dummy, & !< SOxa
3187	xm_dummy, & !< NOya
3188	xm_dummy, & !< NHxa
3189	xm_O * 2 + xm_N, & !< NO2_obs
3190	xm_dummy, & !< tpm10_biascorr
3191	xm_dummy, & !< tpm25_biascorr
3192	xm_O * 3 /) !< o3_biascorr
3193	!
3194	!-- Initialize surface element m
3195	m = 0
3196	k = 0
3197	!
3198	!-- LSM or USM surface present at i,j:
3199	!-- Default surfaces are NOT considered for deposition
3200	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3201	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3202	!
3203	!--For LSM surfaces
3204
3205	IF ( match_lsm ) THEN
3206	!
3207	!-- Get surface element information at i,j:
3208	m = surf_lsm_h%start_index(j,i)
3209	k = surf_lsm_h%k(m)
3210	!
3211	!-- Get needed variables for surface element m
3212	ustar_surf = surf_lsm_h%us(m)
3213	z0h_surf = surf_lsm_h%z0h(m)
3214	r_aero_surf = surf_lsm_h%r_a(m)
3215	solar_rad = surf_lsm_h%rad_sw_dir(m) + surf_lsm_h%rad_sw_dif(m)
3216	lai = surf_lsm_h%lai(m)
3217	sai = lai + 1
3218	!
3219	!-- For small grid spacing neglect R_a
3220	IF ( dzw(k) <= 1.0 ) THEN
3221	r_aero_surf = 0.0_wp
3222	ENDIF
3223	!
3224	!-- Initialize lu's
3225	luv_palm = 0
3226	luv_dep = 0
3227	lup_palm = 0
3228	lup_dep = 0
3229	luw_palm = 0
3230	luw_dep = 0
3231	!
3232	!-- Initialize budgets
3233	bud_luv = 0.0_wp
3234	bud_lup = 0.0_wp
3235	bud_luw = 0.0_wp
3236	!
3237	!-- Get land use for i,j and assign to DEPAC lu
3238	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3239	luv_palm = surf_lsm_h%vegetation_type(m)
3240	IF ( luv_palm == ind_luv_user ) THEN
3241	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3242	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3243	ELSEIF ( luv_palm == ind_luv_b_soil ) THEN
3244	luv_dep = 9
3245	ELSEIF ( luv_palm == ind_luv_mixed_crops ) THEN
3246	luv_dep = 2
3247	ELSEIF ( luv_palm == ind_luv_s_grass ) THEN
3248	luv_dep = 1
3249	ELSEIF ( luv_palm == ind_luv_ev_needle_trees ) THEN
3250	luv_dep = 4
3251	ELSEIF ( luv_palm == ind_luv_de_needle_trees ) THEN
3252	luv_dep = 4
3253	ELSEIF ( luv_palm == ind_luv_ev_broad_trees ) THEN
3254	luv_dep = 12
3255	ELSEIF ( luv_palm == ind_luv_de_broad_trees ) THEN
3256	luv_dep = 5
3257	ELSEIF ( luv_palm == ind_luv_t_grass ) THEN
3258	luv_dep = 1
3259	ELSEIF ( luv_palm == ind_luv_desert ) THEN
3260	luv_dep = 9
3261	ELSEIF ( luv_palm == ind_luv_tundra ) THEN
3262	luv_dep = 8
3263	ELSEIF ( luv_palm == ind_luv_irr_crops ) THEN
3264	luv_dep = 2
3265	ELSEIF ( luv_palm == ind_luv_semidesert ) THEN
3266	luv_dep = 8
3267	ELSEIF ( luv_palm == ind_luv_ice ) THEN
3268	luv_dep = 10
3269	ELSEIF ( luv_palm == ind_luv_marsh ) THEN
3270	luv_dep = 8
3271	ELSEIF ( luv_palm == ind_luv_ev_shrubs ) THEN
3272	luv_dep = 14
3273	ELSEIF ( luv_palm == ind_luv_de_shrubs ) THEN
3274	luv_dep = 14
3275	ELSEIF ( luv_palm == ind_luv_mixed_forest ) THEN
3276	luv_dep = 4
3277	ELSEIF ( luv_palm == ind_luv_intrup_forest ) THEN
3278	luv_dep = 8
3279	ENDIF
3280	ENDIF
3281
3282	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3283	lup_palm = surf_lsm_h%pavement_type(m)
3284	IF ( lup_palm == ind_lup_user ) THEN
3285	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3286	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3287	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3288	lup_dep = 9
3289	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3290	lup_dep = 9
3291	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3292	lup_dep = 9
3293	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3294	lup_dep = 9
3295	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3296	lup_dep = 9
3297	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3298	lup_dep = 9
3299	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3300	lup_dep = 9
3301	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3302	lup_dep = 9
3303	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3304	lup_dep = 9
3305	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3306	lup_dep = 9
3307	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3308	lup_dep = 9
3309	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3310	lup_dep = 9
3311	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3312	lup_dep = 9
3313	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3314	lup_dep = 9
3315	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3316	lup_dep = 9
3317	ENDIF
3318	ENDIF
3319
3320	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3321	luw_palm = surf_lsm_h%water_type(m)
3322	IF ( luw_palm == ind_luw_user ) THEN
3323	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3324	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3325	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3326	luw_dep = 13
3327	ELSEIF ( luw_palm == ind_luw_river ) THEN
3328	luw_dep = 13
3329	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3330	luw_dep = 6
3331	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3332	luw_dep = 13
3333	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3334	luw_dep = 13
3335	ENDIF
3336	ENDIF
3337	!
3338	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3339	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3340	nwet = 1
3341	ELSE
3342	nwet = 0
3343	ENDIF
3344	!
3345	!-- Compute length of time step
3346	IF ( call_chem_at_all_substeps ) THEN
3347	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3348	ELSE
3349	dt_chem = dt_3d
3350	ENDIF
3351
3352	dh = dzw(k)
3353	inv_dh = 1.0_wp / dh
3354	dt_dh = dt_chem/dh
3355	!
3356	!-- Concentration at i,j,k
3357	DO lsp = 1, nspec
3358	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
3359	ENDDO
3360
3361	!-- Temperature at i,j,k
3362	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3363
3364	ts = temp_tmp - 273.15 !< in degrees celcius
3365	!
3366	!-- Viscosity of air
3367	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
3368	!
3369	!-- Air density at k
3370	dens = rho_air_zw(k)
3371	!
3372	!-- Calculate relative humidity from specific humidity for DEPAC
3373	qv_tmp = MAX(q(k,j,i),0.0_wp)
3374	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
3375	!
3376	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3377	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3378	!
3379	!-- Vegetation
3380	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3381
3382	!
3383	!-- No vegetation on bare soil, desert or ice:
3384	IF ( ( luv_palm == ind_luv_b_soil ) .OR. &
3385	( luv_palm == ind_luv_desert ) .OR. &
3386	( luv_palm == ind_luv_ice ) ) THEN
3387
3388	lai = 0.0_wp
3389	sai = 0.0_wp
3390
3391	ENDIF
3392
3393	slinnfac = 1.0_wp
3394	!
3395	!-- Get deposition velocity vd
3396	DO lsp = 1, nvar
3397	!
3398	!-- Initialize
3399	vs = 0.0_wp
3400	vd_lu = 0.0_wp
3401	rs = 0.0_wp
3402	rb = 0.0_wp
3403	rc_tot = 0.0_wp
3404	IF ( spc_names(lsp) == 'PM10' ) THEN
3405	part_type = 1
3406	!
3407	!-- Sedimentation velocity
3408	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3409	particle_pars(ind_p_size, part_type), &
3410	particle_pars(ind_p_slip, part_type), &
3411	visc)
3412
3413	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3414	vs, &
3415	particle_pars(ind_p_size, part_type), &
3416	particle_pars(ind_p_slip, part_type), &
3417	nwet, temp_tmp, dens, visc, &
3418	luv_dep, &
3419	r_aero_surf, ustar_surf )
3420
3421	bud_luv(lsp) = - conc_ijk(lsp) * &
3422	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3423
3424
3425	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3426	part_type = 2
3427	!
3428	!-- Sedimentation velocity
3429	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3430	particle_pars(ind_p_size, part_type), &
3431	particle_pars(ind_p_slip, part_type), &
3432	visc)
3433
3434	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3435	vs, &
3436	particle_pars(ind_p_size, part_type), &
3437	particle_pars(ind_p_slip, part_type), &
3438	nwet, temp_tmp, dens, visc, &
3439	luv_dep , &
3440	r_aero_surf, ustar_surf )
3441
3442	bud_luv(lsp) = - conc_ijk(lsp) * &
3443	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3444
3445	ELSE !< GASES
3446	!
3447	!-- Read spc_name of current species for gas parameter
3448	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3449	i_pspec = 0
3450	DO pspec = 1, nposp
3451	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3452	i_pspec = pspec
3453	END IF
3454	ENDDO
3455
3456	ELSE
3457	!
3458	!-- For now species not deposited
3459	CYCLE
3460	ENDIF
3461	!
3462	!-- Factor used for conversion from ppb to ug/m3 :
3463	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3464	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3465	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3466	!-- thus:
3467	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3468	!-- Use density at k:
3469
3470	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3471	!
3472	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3473	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3474	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3475	!
3476	!-- Diffusivity for DEPAC relevant gases
3477	!-- Use default value
3478	diffusivity = 0.11e-4
3479	!
3480	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3481	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3482	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3483	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3484	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3485	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3486	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3487	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3488	!
3489	!-- Get quasi-laminar boundary layer resistance rb:
3490	CALL get_rb_cell( (luv_dep == ilu_water_sea) .OR. (luv_dep == ilu_water_inland), &
3491	z0h_surf, ustar_surf, diffusivity, &
3492	rb )
3493	!
3494	!-- Get rc_tot
3495	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, solar_rad, cos_zenith, &
3496	rh_surf, lai, sai, nwet, luv_dep, 2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3497	r_aero_surf , rb )
3498	!
3499	!-- Calculate budget
3500	IF ( rc_tot <= 0.0 ) THEN
3501
3502	bud_luv(lsp) = 0.0_wp
3503
3504	ELSE
3505
3506	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3507
3508	bud_luv(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3509	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3510	ENDIF
3511
3512	ENDIF
3513	ENDDO
3514	ENDIF
3515	!
3516	!-- Pavement
3517	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3518	!
3519	!-- No vegetation on pavements:
3520	lai = 0.0_wp
3521	sai = 0.0_wp
3522
3523	slinnfac = 1.0_wp
3524	!
3525	!-- Get vd
3526	DO lsp = 1, nvar
3527	!
3528	!-- Initialize
3529	vs = 0.0_wp
3530	vd_lu = 0.0_wp
3531	rs = 0.0_wp
3532	rb = 0.0_wp
3533	rc_tot = 0.0_wp
3534	IF ( spc_names(lsp) == 'PM10' ) THEN
3535	part_type = 1
3536	!
3537	!-- Sedimentation velocity:
3538	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3539	particle_pars(ind_p_size, part_type), &
3540	particle_pars(ind_p_slip, part_type), &
3541	visc)
3542
3543	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3544	vs, &
3545	particle_pars(ind_p_size, part_type), &
3546	particle_pars(ind_p_slip, part_type), &
3547	nwet, temp_tmp, dens, visc, &
3548	lup_dep, &
3549	r_aero_surf, ustar_surf )
3550
3551	bud_lup(lsp) = - conc_ijk(lsp) * &
3552	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3553
3554
3555	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3556	part_type = 2
3557	!
3558	!-- Sedimentation velocity:
3559	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3560	particle_pars(ind_p_size, part_type), &
3561	particle_pars(ind_p_slip, part_type), &
3562	visc)
3563
3564	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3565	vs, &
3566	particle_pars(ind_p_size, part_type), &
3567	particle_pars(ind_p_slip, part_type), &
3568	nwet, temp_tmp, dens, visc, &
3569	lup_dep, &
3570	r_aero_surf, ustar_surf )
3571
3572	bud_lup(lsp) = - conc_ijk(lsp) * &
3573	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3574
3575	ELSE !<GASES
3576	!
3577	!-- Read spc_name of current species for gas parameter
3578
3579	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3580	i_pspec = 0
3581	DO pspec = 1, nposp
3582	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3583	i_pspec = pspec
3584	END IF
3585	ENDDO
3586
3587	ELSE
3588	!
3589	!-- For now species not deposited
3590	CYCLE
3591	ENDIF
3592	!
3593	!-- Factor used for conversion from ppb to ug/m3 :
3594	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3595	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3596	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3597	!-- thus:
3598	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3599	!-- Use density at lowest layer:
3600
3601	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3602	!
3603	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3604	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3605	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3606	!
3607	!-- Diffusivity for DEPAC relevant gases
3608	!-- Use default value
3609	diffusivity = 0.11e-4
3610	!
3611	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3612	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3613	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3614	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3615	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3616	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3617	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3618	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3619	!
3620	!-- Get quasi-laminar boundary layer resistance rb:
3621	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3622	z0h_surf, ustar_surf, diffusivity, rb )
3623	!
3624	!-- Get rc_tot
3625	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3626	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lup_dep, 2, &
3627	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3628	r_aero_surf , rb )
3629	!
3630	!-- Calculate budget
3631	IF ( rc_tot <= 0.0 ) THEN
3632	bud_lup(lsp) = 0.0_wp
3633	ELSE
3634	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3635	bud_lup(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3636	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3637	ENDIF
3638
3639	ENDIF
3640	ENDDO
3641	ENDIF
3642	!
3643	!-- Water
3644	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3645	!
3646	!-- No vegetation on water:
3647	lai = 0.0_wp
3648	sai = 0.0_wp
3649	slinnfac = 1.0_wp
3650	!
3651	!-- Get vd
3652	DO lsp = 1, nvar
3653	!
3654	!-- Initialize
3655	vs = 0.0_wp
3656	vd_lu = 0.0_wp
3657	rs = 0.0_wp
3658	rb = 0.0_wp
3659	rc_tot = 0.0_wp
3660	IF ( spc_names(lsp) == 'PM10' ) THEN
3661	part_type = 1
3662	!
3663	!-- Sedimentation velocity:
3664	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3665	particle_pars(ind_p_size, part_type), &
3666	particle_pars(ind_p_slip, part_type), &
3667	visc)
3668
3669	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3670	vs, &
3671	particle_pars(ind_p_size, part_type), &
3672	particle_pars(ind_p_slip, part_type), &
3673	nwet, temp_tmp, dens, visc, &
3674	luw_dep, &
3675	r_aero_surf, ustar_surf )
3676
3677	bud_luw(lsp) = - conc_ijk(lsp) * &
3678	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3679
3680	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3681	part_type = 2
3682	!
3683	!-- Sedimentation velocity:
3684	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3685	particle_pars(ind_p_size, part_type), &
3686	particle_pars(ind_p_slip, part_type), &
3687	visc)
3688
3689	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3690	vs, &
3691	particle_pars(ind_p_size, part_type), &
3692	particle_pars(ind_p_slip, part_type), &
3693	nwet, temp_tmp, dens, visc, &
3694	luw_dep, &
3695	r_aero_surf, ustar_surf )
3696
3697	bud_luw(lsp) = - conc_ijk(lsp) * &
3698	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3699
3700	ELSE !<GASES
3701	!
3702	!-- Read spc_name of current species for gas PARAMETER
3703
3704	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3705	i_pspec = 0
3706	DO pspec = 1, nposp
3707	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3708	i_pspec = pspec
3709	END IF
3710	ENDDO
3711
3712	ELSE
3713	!
3714	!-- For now species not deposited
3715	CYCLE
3716	ENDIF
3717	!
3718	!-- Factor used for conversion from ppb to ug/m3 :
3719	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3720	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3721	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3722	!-- thus:
3723	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3724	!-- Use density at lowest layer:
3725
3726	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3727	!
3728	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3729	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3730	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3731	!
3732	!-- Diffusivity for DEPAC relevant gases
3733	!-- Use default value
3734	diffusivity = 0.11e-4
3735	!
3736	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3737	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3738	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3739	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3740	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3741	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3742	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3743	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3744	!
3745	!-- Get quasi-laminar boundary layer resistance rb:
3746	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3747	z0h_surf, ustar_surf, diffusivity, rb )
3748
3749	!-- Get rc_tot
3750	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3751	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luw_dep, 2, &
3752	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3753	r_aero_surf , rb )
3754	!
3755	!-- Calculate budget
3756	IF ( rc_tot <= 0.0 ) THEN
3757
3758	bud_luw(lsp) = 0.0_wp
3759
3760	ELSE
3761
3762	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3763
3764	bud_luw(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3765	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3766	ENDIF
3767
3768	ENDIF
3769	ENDDO
3770	ENDIF
3771
3772
3773	bud = 0.0_wp
3774	!
3775	!-- Calculate overall budget for surface m and adapt concentration
3776	DO lsp = 1, nspec
3777
3778	bud(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_luv(lsp) + &
3779	surf_lsm_h%frac(ind_pav_green,m) * bud_lup(lsp) + &
3780	surf_lsm_h%frac(ind_wat_win,m) * bud_luw(lsp)
3781	!
3782	!-- Compute new concentration:
3783	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
3784
3785	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, conc_ijk(lsp))
3786
3787	ENDDO
3788
3789	ENDIF
3790	!
3791	!-- For USM surfaces
3792
3793	IF ( match_usm ) THEN
3794	!
3795	!-- Get surface element information at i,j:
3796	m = surf_usm_h%start_index(j,i)
3797	k = surf_usm_h%k(m)
3798	!
3799	!-- Get needed variables for surface element m
3800	ustar_surf = surf_usm_h%us(m)
3801	z0h_surf = surf_usm_h%z0h(m)
3802	r_aero_surf = surf_usm_h%r_a(m)
3803	solar_rad = surf_usm_h%rad_sw_dir(m) + surf_usm_h%rad_sw_dif(m)
3804	lai = surf_usm_h%lai(m)
3805	sai = lai + 1
3806	!
3807	!-- For small grid spacing neglect R_a
3808	IF ( dzw(k) <= 1.0 ) THEN
3809	r_aero_surf = 0.0_wp
3810	ENDIF
3811	!
3812	!-- Initialize lu's
3813	luu_palm = 0
3814	luu_dep = 0
3815	lug_palm = 0
3816	lug_dep = 0
3817	lud_palm = 0
3818	lud_dep = 0
3819	!
3820	!-- Initialize budgets
3821	bud_luu = 0.0_wp
3822	bud_lug = 0.0_wp
3823	bud_lud = 0.0_wp
3824	!
3825	!-- Get land use for i,j and assign to DEPAC lu
3826	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
3827	!
3828	!-- For green urban surfaces (e.g. green roofs
3829	!-- assume LU short grass
3830	lug_palm = ind_luv_s_grass
3831	IF ( lug_palm == ind_luv_user ) THEN
3832	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3833	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
3834	ELSEIF ( lug_palm == ind_luv_b_soil ) THEN
3835	lug_dep = 9
3836	ELSEIF ( lug_palm == ind_luv_mixed_crops ) THEN
3837	lug_dep = 2
3838	ELSEIF ( lug_palm == ind_luv_s_grass ) THEN
3839	lug_dep = 1
3840	ELSEIF ( lug_palm == ind_luv_ev_needle_trees ) THEN
3841	lug_dep = 4
3842	ELSEIF ( lug_palm == ind_luv_de_needle_trees ) THEN
3843	lug_dep = 4
3844	ELSEIF ( lug_palm == ind_luv_ev_broad_trees ) THEN
3845	lug_dep = 12
3846	ELSEIF ( lug_palm == ind_luv_de_broad_trees ) THEN
3847	lug_dep = 5
3848	ELSEIF ( lug_palm == ind_luv_t_grass ) THEN
3849	lug_dep = 1
3850	ELSEIF ( lug_palm == ind_luv_desert ) THEN
3851	lug_dep = 9
3852	ELSEIF ( lug_palm == ind_luv_tundra ) THEN
3853	lug_dep = 8
3854	ELSEIF ( lug_palm == ind_luv_irr_crops ) THEN
3855	lug_dep = 2
3856	ELSEIF ( lug_palm == ind_luv_semidesert ) THEN
3857	lug_dep = 8
3858	ELSEIF ( lug_palm == ind_luv_ice ) THEN
3859	lug_dep = 10
3860	ELSEIF ( lug_palm == ind_luv_marsh ) THEN
3861	lug_dep = 8
3862	ELSEIF ( lug_palm == ind_luv_ev_shrubs ) THEN
3863	lug_dep = 14
3864	ELSEIF ( lug_palm == ind_luv_de_shrubs ) THEN
3865	lug_dep = 14
3866	ELSEIF ( lug_palm == ind_luv_mixed_forest ) THEN
3867	lug_dep = 4
3868	ELSEIF ( lug_palm == ind_luv_intrup_forest ) THEN
3869	lug_dep = 8
3870	ENDIF
3871	ENDIF
3872
3873	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3874	!
3875	!-- For walls in USM assume concrete walls/roofs,
3876	!-- assumed LU class desert as also assumed for
3877	!-- pavements in LSM
3878	luu_palm = ind_lup_conc
3879	IF ( luu_palm == ind_lup_user ) THEN
3880	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3881	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
3882	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
3883	luu_dep = 9
3884	ELSEIF ( luu_palm == ind_lup_asph ) THEN
3885	luu_dep = 9
3886	ELSEIF ( luu_palm == ind_lup_conc ) THEN
3887	luu_dep = 9
3888	ELSEIF ( luu_palm == ind_lup_sett ) THEN
3889	luu_dep = 9
3890	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
3891	luu_dep = 9
3892	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
3893	luu_dep = 9
3894	ELSEIF ( luu_palm == ind_lup_metal ) THEN
3895	luu_dep = 9
3896	ELSEIF ( luu_palm == ind_lup_wood ) THEN
3897	luu_dep = 9
3898	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
3899	luu_dep = 9
3900	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
3901	luu_dep = 9
3902	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
3903	luu_dep = 9
3904	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
3905	luu_dep = 9
3906	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
3907	luu_dep = 9
3908	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
3909	luu_dep = 9
3910	ELSEIF ( luu_palm == ind_lup_clay ) THEN
3911	luu_dep = 9
3912	ENDIF
3913	ENDIF
3914
3915	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
3916	!
3917	!-- For windows in USM assume metal as this is
3918	!-- as close as we get, assumed LU class desert
3919	!-- as also assumed for pavements in LSM
3920	lud_palm = ind_lup_metal
3921	IF ( lud_palm == ind_lup_user ) THEN
3922	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3923	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
3924	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
3925	lud_dep = 9
3926	ELSEIF ( lud_palm == ind_lup_asph ) THEN
3927	lud_dep = 9
3928	ELSEIF ( lud_palm == ind_lup_conc ) THEN
3929	lud_dep = 9
3930	ELSEIF ( lud_palm == ind_lup_sett ) THEN
3931	lud_dep = 9
3932	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
3933	lud_dep = 9
3934	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
3935	lud_dep = 9
3936	ELSEIF ( lud_palm == ind_lup_metal ) THEN
3937	lud_dep = 9
3938	ELSEIF ( lud_palm == ind_lup_wood ) THEN
3939	lud_dep = 9
3940	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
3941	lud_dep = 9
3942	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
3943	lud_dep = 9
3944	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
3945	lud_dep = 9
3946	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
3947	lud_dep = 9
3948	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
3949	lud_dep = 9
3950	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
3951	lud_dep = 9
3952	ELSEIF ( lud_palm == ind_lup_clay ) THEN
3953	lud_dep = 9
3954	ENDIF
3955	ENDIF
3956	!
3957	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
3958	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
3959	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
3960	! nwet = 1
3961	!ELSE
3962	nwet = 0
3963	!ENDIF
3964	!
3965	!-- Compute length of time step
3966	IF ( call_chem_at_all_substeps ) THEN
3967	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3968	ELSE
3969	dt_chem = dt_3d
3970	ENDIF
3971
3972	dh = dzw(k)
3973	inv_dh = 1.0_wp / dh
3974	dt_dh = dt_chem/dh
3975	!
3976	!-- Concentration at i,j,k
3977	DO lsp = 1, nspec
3978	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
3979	ENDDO
3980	!
3981	!-- Temperature at i,j,k
3982	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3983
3984	ts = temp_tmp - 273.15 !< in degrees celcius
3985	!
3986	!-- Viscosity of air
3987	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
3988	!
3989	!-- Air density at k
3990	dens = rho_air_zw(k)
3991	!
3992	!-- Calculate relative humidity from specific humidity for DEPAC
3993	qv_tmp = MAX(q(k,j,i),0.0_wp)
3994	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
3995	!
3996	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3997	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3998	!
3999	!-- Walls/roofs
4000	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4001	!
4002	!-- No vegetation on non-green walls:
4003	lai = 0.0_wp
4004	sai = 0.0_wp
4005
4006	slinnfac = 1.0_wp
4007	!
4008	!-- Get vd
4009	DO lsp = 1, nvar
4010	!
4011	!-- Initialize
4012	vs = 0.0_wp
4013	vd_lu = 0.0_wp
4014	rs = 0.0_wp
4015	rb = 0.0_wp
4016	rc_tot = 0.0_wp
4017	IF (spc_names(lsp) == 'PM10' ) THEN
4018	part_type = 1
4019	!
4020	!-- Sedimentation velocity
4021	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4022	particle_pars(ind_p_size, part_type), &
4023	particle_pars(ind_p_slip, part_type), &
4024	visc)
4025
4026	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4027	vs, &
4028	particle_pars(ind_p_size, part_type), &
4029	particle_pars(ind_p_slip, part_type), &
4030	nwet, temp_tmp, dens, visc, &
4031	luu_dep, &
4032	r_aero_surf, ustar_surf )
4033
4034	bud_luu(lsp) = - conc_ijk(lsp) * &
4035	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4036
4037	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4038	part_type = 2
4039	!
4040	!-- Sedimentation velocity
4041	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4042	particle_pars(ind_p_size, part_type), &
4043	particle_pars(ind_p_slip, part_type), &
4044	visc)
4045
4046	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4047	vs, &
4048	particle_pars(ind_p_size, part_type), &
4049	particle_pars(ind_p_slip, part_type), &
4050	nwet, temp_tmp, dens, visc, &
4051	luu_dep , &
4052	r_aero_surf, ustar_surf )
4053
4054	bud_luu(lsp) = - conc_ijk(lsp) * &
4055	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4056
4057	ELSE !< GASES
4058	!
4059	!-- Read spc_name of current species for gas parameter
4060
4061	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4062	i_pspec = 0
4063	DO pspec = 1, nposp
4064	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4065	i_pspec = pspec
4066	END IF
4067	ENDDO
4068	ELSE
4069	!
4070	!-- For now species not deposited
4071	CYCLE
4072	ENDIF
4073	!
4074	!-- Factor used for conversion from ppb to ug/m3 :
4075	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4076	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4077	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4078	!-- thus:
4079	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4080	!-- Use density at k:
4081
4082	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4083
4084	!
4085	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4086	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4087	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4088	!
4089	!-- Diffusivity for DEPAC relevant gases
4090	!-- Use default value
4091	diffusivity = 0.11e-4
4092	!
4093	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4094	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4095	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4096	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4097	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4098	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4099	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4100	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4101	!
4102	!-- Get quasi-laminar boundary layer resistance rb:
4103	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
4104	z0h_surf, ustar_surf, diffusivity, &
4105	rb )
4106	!
4107	!-- Get rc_tot
4108	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4109	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luu_dep, 2, &
4110	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4111	r_aero_surf, rb )
4112	!
4113	!-- Calculate budget
4114	IF ( rc_tot <= 0.0 ) THEN
4115
4116	bud_luu(lsp) = 0.0_wp
4117
4118	ELSE
4119
4120	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4121
4122	bud_luu(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4123	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4124	ENDIF
4125
4126	ENDIF
4127	ENDDO
4128	ENDIF
4129	!
4130	!-- Green usm surfaces
4131	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4132
4133	!
4134	!-- No vegetation on bare soil, desert or ice:
4135	IF ( ( lug_palm == ind_luv_b_soil ) .OR. &
4136	( lug_palm == ind_luv_desert ) .OR. &
4137	( lug_palm == ind_luv_ice ) ) THEN
4138
4139	lai = 0.0_wp
4140	sai = 0.0_wp
4141
4142	ENDIF
4143
4144
4145	slinnfac = 1.0_wp
4146	!
4147	!-- Get vd
4148	DO lsp = 1, nvar
4149	!
4150	!-- Initialize
4151	vs = 0.0_wp
4152	vd_lu = 0.0_wp
4153	rs = 0.0_wp
4154	rb = 0.0_wp
4155	rc_tot = 0.0_wp
4156	IF ( spc_names(lsp) == 'PM10' ) THEN
4157	part_type = 1
4158	!
4159	!-- Sedimentation velocity
4160	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4161	particle_pars(ind_p_size, part_type), &
4162	particle_pars(ind_p_slip, part_type), &
4163	visc)
4164
4165	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4166	vs, &
4167	particle_pars(ind_p_size, part_type), &
4168	particle_pars(ind_p_slip, part_type), &
4169	nwet, temp_tmp, dens, visc, &
4170	lug_dep, &
4171	r_aero_surf, ustar_surf )
4172
4173	bud_lug(lsp) = - conc_ijk(lsp) * &
4174	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4175
4176	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4177	part_type = 2
4178	!
4179	!-- Sedimentation velocity
4180	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4181	particle_pars(ind_p_size, part_type), &
4182	particle_pars(ind_p_slip, part_type), &
4183	visc)
4184
4185	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4186	vs, &
4187	particle_pars(ind_p_size, part_type), &
4188	particle_pars(ind_p_slip, part_type), &
4189	nwet, temp_tmp, dens, visc, &
4190	lug_dep, &
4191	r_aero_surf, ustar_surf )
4192
4193	bud_lug(lsp) = - conc_ijk(lsp) * &
4194	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4195
4196	ELSE !< GASES
4197	!
4198	!-- Read spc_name of current species for gas parameter
4199
4200	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4201	i_pspec = 0
4202	DO pspec = 1, nposp
4203	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4204	i_pspec = pspec
4205	END IF
4206	ENDDO
4207	ELSE
4208	!
4209	!-- For now species not deposited
4210	CYCLE
4211	ENDIF
4212	!
4213	!-- Factor used for conversion from ppb to ug/m3 :
4214	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4215	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4216	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4217	!-- thus:
4218	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4219	!-- Use density at k:
4220
4221	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4222	!
4223	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4224	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4225	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4226	!
4227	!-- Diffusivity for DEPAC relevant gases
4228	!-- Use default value
4229	diffusivity = 0.11e-4
4230	!
4231	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4232	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4233	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4234	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4235	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4236	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4237	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4238	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4239	!
4240	!-- Get quasi-laminar boundary layer resistance rb:
4241	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4242	z0h_surf, ustar_surf, diffusivity, &
4243	rb )
4244	!
4245	!-- Get rc_tot
4246	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4247	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lug_dep, 2, &
4248	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4249	r_aero_surf , rb )
4250	!
4251	!-- Calculate budget
4252	IF ( rc_tot <= 0.0 ) THEN
4253
4254	bud_lug(lsp) = 0.0_wp
4255
4256	ELSE
4257
4258	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4259
4260	bud_lug(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4261	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4262	ENDIF
4263
4264	ENDIF
4265	ENDDO
4266	ENDIF
4267	!
4268	!-- Windows
4269	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4270	!
4271	!-- No vegetation on windows:
4272	lai = 0.0_wp
4273	sai = 0.0_wp
4274
4275	slinnfac = 1.0_wp
4276	!
4277	!-- Get vd
4278	DO lsp = 1, nvar
4279	!
4280	!-- Initialize
4281	vs = 0.0_wp
4282	vd_lu = 0.0_wp
4283	rs = 0.0_wp
4284	rb = 0.0_wp
4285	rc_tot = 0.0_wp
4286	IF ( spc_names(lsp) == 'PM10' ) THEN
4287	part_type = 1
4288	!
4289	!-- Sedimentation velocity
4290	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4291	particle_pars(ind_p_size, part_type), &
4292	particle_pars(ind_p_slip, part_type), &
4293	visc)
4294
4295	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4296	particle_pars(ind_p_size, part_type), &
4297	particle_pars(ind_p_slip, part_type), &
4298	nwet, temp_tmp, dens, visc, &
4299	lud_dep, r_aero_surf, ustar_surf )
4300
4301	bud_lud(lsp) = - conc_ijk(lsp) * &
4302	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4303
4304	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4305	part_type = 2
4306	!
4307	!-- Sedimentation velocity
4308	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4309	particle_pars(ind_p_size, part_type), &
4310	particle_pars(ind_p_slip, part_type), &
4311	visc)
4312
4313	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4314	particle_pars(ind_p_size, part_type), &
4315	particle_pars(ind_p_slip, part_type), &
4316	nwet, temp_tmp, dens, visc, &
4317	lud_dep, &
4318	r_aero_surf, ustar_surf )
4319
4320	bud_lud(lsp) = - conc_ijk(lsp) * &
4321	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4322
4323	ELSE !< GASES
4324	!
4325	!-- Read spc_name of current species for gas PARAMETER
4326
4327	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4328	i_pspec = 0
4329	DO pspec = 1, nposp
4330	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4331	i_pspec = pspec
4332	END IF
4333	ENDDO
4334	ELSE
4335	!
4336	!-- For now species not deposited
4337	CYCLE
4338	ENDIF
4339	!
4340	!-- Factor used for conversion from ppb to ug/m3 :
4341	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4342	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4343	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4344	!-- thus:
4345	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4346	!-- Use density at k:
4347
4348	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4349	!
4350	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4351	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4352	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4353	!
4354	!-- Diffusivity for DEPAC relevant gases
4355	!-- Use default value
4356	diffusivity = 0.11e-4
4357	!
4358	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4359	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4360	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4361	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4362	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4363	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4364	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4365	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4366	!
4367	!-- Get quasi-laminar boundary layer resistance rb:
4368	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4369	z0h_surf, ustar_surf, diffusivity, rb )
4370	!
4371	!-- Get rc_tot
4372	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4373	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lud_dep, 2, &
4374	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4375	r_aero_surf , rb )
4376	!
4377	!-- Calculate budget
4378	IF ( rc_tot <= 0.0 ) THEN
4379
4380	bud_lud(lsp) = 0.0_wp
4381
4382	ELSE
4383
4384	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4385
4386	bud_lud(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4387	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4388	ENDIF
4389
4390	ENDIF
4391	ENDDO
4392	ENDIF
4393
4394
4395	bud = 0.0_wp
4396	!
4397	!-- Calculate overall budget for surface m and adapt concentration
4398	DO lsp = 1, nspec
4399
4400
4401	bud(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_luu(lsp) + &
4402	surf_usm_h%frac(ind_pav_green,m) * bud_lug(lsp) + &
4403	surf_usm_h%frac(ind_wat_win,m) * bud_lud(lsp)
4404	!
4405	!-- Compute new concentration
4406	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4407
4408	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4409
4410	ENDDO
4411
4412	ENDIF
4413
4414
4415	END SUBROUTINE chem_depo
4416
4417
4418	!------------------------------------------------------------------------------!
4419	! Description:
4420	! ------------
4421	!> Subroutine to compute total canopy (or surface) resistance Rc for gases
4422	!>
4423	!> DEPAC:
4424	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4425	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4426	!>
4427	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4428	!> van Zanten et al., 2010.
4429	!------------------------------------------------------------------------------!
4430	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, solar_rad, sinphi, &
4431	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, conc_ijk_ugm3, diffusivity, &
4432	ra, rb )
4433	!
4434	!-- Some of depac arguments are OPTIONAL:
4435	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4436	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4437	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4438	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4439	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4440	!--
4441	!-- C. compute effective Rc based on compensation points (used for OPS):
4442	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4443	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4444	!-- ra, rb, rc_eff)
4445	!-- X1. Extra (OPTIONAL) output variables:
4446	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4447	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4448	!-- ra, rb, rc_eff, &
4449	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4450	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4451	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4452	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4453	!-- ra, rb, rc_eff, &
4454	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4455	!-- calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4456
4457
4458	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4459	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4460	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4461	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4462	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4463	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4464	!< iratns = 1: low NH3/SO2
4465	!< iratns = 2: high NH3/SO2
4466	!< iratns = 3: very low NH3/SO2
4467	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S. hemisphere not possible)
4468	REAL(wp), INTENT(IN) :: t !< temperature (C)
4469	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
4470	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
4471	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4472	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4473	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
4474	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and stems)
4475	REAL(wp), INTENT(IN) :: diffusivity !< diffusivity
4476	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
4477	REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< actual atmospheric concentration (ug/m3), in DEPAC=Catm
4478	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
4479	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
4480
4481	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4482	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4483	! !< [= 0 for species that don't have a compensation
4484	!-- Local variables:
4485	!
4486	!-- Component number taken from component name, paramteres matched with include files
4487	INTEGER(iwp) :: icmp
4488	!
4489	!-- Component numbers:
4490	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
4491	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
4492	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
4493	INTEGER(iwp), PARAMETER :: icmp_no = 4
4494	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
4495	INTEGER(iwp), PARAMETER :: icmp_co = 6
4496	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
4497	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
4498	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
4499	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
4500
4501	LOGICAL :: ready !< Rc has been set:
4502	!< = 1 -> constant Rc
4503	!< = 2 -> temperature dependent Rc
4504	!
4505	!-- Vegetation indicators:
4506	LOGICAL :: lai_present !< leaves are present for current land use type
4507	LOGICAL :: sai_present !< vegetation is present for current land use type
4508
4509	! REAL(wp) :: laimax !< maximum leaf area index (-)
4510	REAL(wp) :: gw !< external leaf conductance (m/s)
4511	REAL(wp) :: gstom !< stomatal conductance (m/s)
4512	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
4513	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
4514	REAL(wp) :: cw !< external leaf surface compensation point (ug/m3)
4515	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
4516	REAL(wp) :: csoil !< soil compensation point (ug/m3)
4517	!
4518	!-- Next statement is just to avoid compiler warning about unused variable
4519	IF ( day_of_year == 0 .OR. ( conc_ijk_ugm3 + lat + ra + rb ) > 0.0_wp ) CONTINUE
4520	!
4521	!-- Define component number
4522	SELECT CASE ( TRIM( compnam ) )
4523
4524	CASE ( 'O3', 'o3' )
4525	icmp = icmp_o3
4526
4527	CASE ( 'SO2', 'so2' )
4528	icmp = icmp_so2
4529
4530	CASE ( 'NO2', 'no2' )
4531	icmp = icmp_no2
4532
4533	CASE ( 'NO', 'no' )
4534	icmp = icmp_no
4535
4536	CASE ( 'NH3', 'nh3' )
4537	icmp = icmp_nh3
4538
4539	CASE ( 'CO', 'co' )
4540	icmp = icmp_co
4541
4542	CASE ( 'NO3', 'no3' )
4543	icmp = icmp_no3
4544
4545	CASE ( 'HNO3', 'hno3' )
4546	icmp = icmp_hno3
4547
4548	CASE ( 'N2O5', 'n2o5' )
4549	icmp = icmp_n2o5
4550
4551	CASE ( 'H2O2', 'h2o2' )
4552	icmp = icmp_h2o2
4553
4554	CASE default
4555	!
4556	!-- Component not part of DEPAC --> not deposited
4557	RETURN
4558
4559	END SELECT
4560
4561	!
4562	!-- Inititalize
4563	gw = 0.0_wp
4564	gstom = 0.0_wp
4565	gsoil_eff = 0.0_wp
4566	gc_tot = 0.0_wp
4567	cw = 0.0_wp
4568	cstom = 0.0_wp
4569	csoil = 0.0_wp
4570	!
4571	!-- Check whether vegetation is present:
4572	lai_present = ( lai > 0.0 )
4573	sai_present = ( sai > 0.0 )
4574	!
4575	!-- Set Rc (i.e. rc_tot) in special cases:
4576	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4577	!
4578	!-- If Rc is not set:
4579	IF ( .NOT. ready ) then
4580	!
4581	!-- External conductance:
4582	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
4583	!
4584	!-- Stomatal conductance:
4585	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, gstom, p )
4586	!
4587	!-- Effective soil conductance:
4588	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
4589	!
4590	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
4591	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
4592	!
4593	!-- Needed to include compensation point for NH3
4594	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
4595	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
4596	!-- lai_present, sai_present, &
4597	!-- ccomp_tot, &
4598	!-- conc_ijk_ugm3=conc_ijk_ugm3,c_ave_prev_nh3=c_ave_prev_nh3, &
4599	!-- c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
4600	!-- tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
4601	!
4602	!-- Effective Rc based on compensation points:
4603	!-- IF ( present(rc_eff) ) then
4604	!-- check on required arguments:
4605	!-- IF ( (.not. present(conc_ijk_ugm3)) .OR. (.not. present(ra)) .OR. (.not. present(rb)) ) then
4606	!-- stop 'output argument rc_eff requires input arguments conc_ijk_ugm3, ra and rb'
4607	!-- END IF
4608	!
4609	!-- Compute rc_eff :
4610	! CALL rc_comp_point_rc_eff(ccomp_tot,conc_ijk_ugm3,ra,rb,rc_tot,rc_eff)
4611	! ENDIF
4612	ENDIF
4613
4614	END SUBROUTINE drydepos_gas_depac
4615
4616
4617	!------------------------------------------------------------------------------!
4618	! Description:
4619	! ------------
4620	!> Subroutine to compute total canopy resistance in special cases
4621	!------------------------------------------------------------------------------!
4622	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4623
4624
4625	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4626
4627	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4628	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4629	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4630
4631	REAL(wp), INTENT(IN) :: t !< temperature (C)
4632
4633	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4634	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4635
4636	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
4637	!< = 1 -> constant Rc
4638	!
4639	!-- Next line is to avoid compiler warning about unused variable
4640	IF ( icmp == 0 ) CONTINUE
4641	!
4642	!-- rc_tot is not yet set:
4643	ready = .FALSE.
4644	!
4645	!-- Default compensation point in special CASEs = 0:
4646	ccomp_tot = 0.0_wp
4647
4648	SELECT CASE( TRIM( compnam ) )
4649	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
4650	!
4651	!-- No separate resistances for HNO3; just one total canopy resistance:
4652	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
4653	!
4654	!-- T < 5 C and snow:
4655	rc_tot = 50.0_wp
4656	ELSE
4657	!
4658	!-- all other circumstances:
4659	rc_tot = 10.0_wp
4660	ENDIF
4661	ready = .TRUE.
4662
4663	CASE( 'NO', 'CO' )
4664	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
4665	rc_tot = 2000.0_wp
4666	ready = .TRUE.
4667	ELSEIF ( nwet == 1 ) THEN !< wet
4668	rc_tot = 2000.0_wp
4669	ready = .TRUE.
4670	ENDIF
4671	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4672	!
4673	!-- snow surface:
4674	IF ( nwet == 9 ) THEN
4675	!
4676	!-- To be activated when snow is implemented
4677	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
4678	ready = .TRUE.
4679	ENDIF
4680	CASE default
4681	message_string