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chemistry_model_mod.f90 @ 4273

Last change on this file since 4273 was 4273, checked in by monakurppa, 5 years ago
Add logical switched nesting_chem and nesting_offline_chem
Property svn:keywords set to `Id`
File size: 235.4 KB

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1	!> @file chemistry_model_mod.f90
2	!------------------------------------------------------------------------------!
3	! This file is part of the PALM model system.
4	!
5	! PALM is free software: you can redistribute it and/or modify it under the
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 4273 2019-10-24 13:40:54Z monakurppa $
29	! Add logical switches nesting_chem and nesting_offline_chem (both .TRUE.
30	! by default)
31	!
32	! 4272 2019-10-23 15:18:57Z schwenkel
33	! Further modularization of boundary conditions: moved boundary conditions to
34	! respective modules
35	!
36	! 4268 2019-10-17 11:29:38Z schwenkel
37	! Moving module specific boundary conditions from time_integration to module
38	!
39	! 4230 2019-09-11 13:58:14Z suehring
40	! Bugfix, initialize mean profiles also in restart runs. Also initialize
41	! array used for Runge-Kutta tendecies in restart runs.
42	!
43	! 4227 2019-09-10 18:04:34Z gronemeier
44	! implement new palm_date_time_mod
45	!
46	! 4182 2019-08-22 15:20:23Z scharf
47	! Corrected "Former revisions" section
48	!
49	! 4167 2019-08-16 11:01:48Z suehring
50	! Changed behaviour of masked output over surface to follow terrain and ignore
51	! buildings (J.Resler, T.Gronemeier)
52	!
53	!
54	! 4166 2019-08-16 07:54:21Z resler
55	! Bugfix in decycling
56	!
57	! 4115 2019-07-24 12:50:49Z suehring
58	! Fix faulty IF statement in decycling initialization
59	!
60	! 4110 2019-07-22 17:05:21Z suehring
61	! - Decycling boundary conditions are only set at the ghost points not on the
62	! prognostic grid points
63	! - Allocation and initialization of special advection flags cs_advc_flags_s
64	! used for chemistry. These are exclusively used for chemical species in
65	! order to distinguish from the usually-used flags which might be different
66	! when decycling is applied in combination with cyclic boundary conditions.
67	! Moreover, cs_advc_flags_s considers extended zones around buildings where
68	! first-order upwind scheme is applied for the horizontal advection terms,
69	! in order to overcome high concentration peaks due to stationary numerical
70	! oscillations caused by horizontal advection discretization.
71	!
72	! 4109 2019-07-22 17:00:34Z suehring
73	! Slightly revise setting of boundary conditions at horizontal walls, use
74	! data-structure offset index instead of pre-calculate it for each facing
75	!
76	! 4080 2019-07-09 18:17:37Z suehring
77	! Restore accidantly removed limitation to positive values
78	!
79	! 4079 2019-07-09 18:04:41Z suehring
80	! Application of monotonic flux limiter for the vertical scalar advection
81	! up to the topography top (only for the cache-optimized version at the
82	! moment).
83	!
84	! 4069 2019-07-01 14:05:51Z Giersch
85	! Masked output running index mid has been introduced as a local variable to
86	! avoid runtime error (Loop variable has been modified) in time_integration
87	!
88	! 4029 2019-06-14 14:04:35Z raasch
89	! nest_chemistry option removed
90	!
91	! 4004 2019-05-24 11:32:38Z suehring
92	! in subroutine chem_parin check emiss_lod / mod_emis only
93	! when emissions_anthropogenic is activated in namelist (E.C. Chan)
94	!
95	! 3968 2019-05-13 11:04:01Z suehring
96	! - added "emiss_lod" which serves the same function as "mode_emis"
97	! both will be synchronized with emiss_lod having pirority over
98	! mode_emis (see informational messages)
99	! - modified existing error message and introduced new informational messages
100	! - CM0436 - now also applies to invalid LOD settings
101	! - CM0463 - emiss_lod take precedence in case of conflict with mod_emis
102	! - CM0464 - emiss_lod valued assigned based on mode_emis if undefined
103	!
104	! 3930 2019-04-24 14:57:18Z forkel
105	! Changed chem_non_transport_physics to chem_non_advective_processes
106	!
107	!
108	! 3929 2019-04-24 12:52:08Z banzhafs
109	! Correct/complete module_interface introduction for chemistry model
110	! Add subroutine chem_exchange_horiz_bounds
111	! Bug fix deposition
112	!
113	! 3784 2019-03-05 14:16:20Z banzhafs
114	! 2D output of emission fluxes
115	!
116	! 3784 2019-03-05 14:16:20Z banzhafs
117	! Bugfix, uncomment erroneous commented variable used for dry deposition.
118	! Bugfix in 3D emission output.
119	!
120	! 3784 2019-03-05 14:16:20Z banzhafs
121	! Changes related to global restructuring of location messages and introduction
122	! of additional debug messages
123	!
124	! 3784 2019-03-05 14:16:20Z banzhafs
125	! some formatting of the deposition code
126	!
127	! 3784 2019-03-05 14:16:20Z banzhafs
128	! some formatting
129	!
130	! 3784 2019-03-05 14:16:20Z banzhafs
131	! added cs_mech to USE chem_gasphase_mod
132	!
133	! 3784 2019-03-05 14:16:20Z banzhafs
134	! renamed get_mechanismname to get_mechanism_name
135	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
136	!
137	! 3784 2019-03-05 14:16:20Z banzhafs
138	! Unused variables removed/taken care of
139	!
140	!
141	! 3784 2019-03-05 14:16:20Z forkel
142	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
143	!
144	!
145	! 3783 2019-03-05 13:23:50Z forkel
146	! Removed forgotte write statements an some unused variables (did not touch the
147	! parts related to deposition)
148	!
149	!
150	! 3780 2019-03-05 11:19:45Z forkel
151	! Removed READ from unit 10, added CALL get_mechanismname
152	!
153	!
154	! 3767 2019-02-27 08:18:02Z raasch
155	! unused variable for file index removed from rrd-subroutines parameter list
156	!
157	! 3738 2019-02-12 17:00:45Z suehring
158	! Clean-up debug prints
159	!
160	! 3737 2019-02-12 16:57:06Z suehring
161	! Enable mesoscale offline nesting for chemistry variables as well as
162	! initialization of chemistry via dynamic input file.
163	!
164	! 3719 2019-02-06 13:10:18Z kanani
165	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call
166	! to prognostic_equations for better overview
167	!
168	! 3700 2019-01-26 17:03:42Z knoop
169	! Some interface calls moved to module_interface + cleanup
170	!
171	! 3664 2019-01-09 14:00:37Z forkel
172	! Replaced misplaced location message by @todo
173	!
174	!
175	! 3654 2019-01-07 16:31:57Z suehring
176	! Disable misplaced location message
177	!
178	! 3652 2019-01-07 15:29:59Z forkel
179	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
180	!
181	! 2718 2018-01-02 08:49:38Z maronga
182	! Initial revision
183	!
184	!
185	!
186	!
187	! Authors:
188	! --------
189	! @author Renate Forkel
190	! @author Farah Kanani-Suehring
191	! @author Klaus Ketelsen
192	! @author Basit Khan
193	! @author Sabine Banzhaf
194	!
195	!
196	!------------------------------------------------------------------------------!
197	! Description:
198	! ------------
199	!> Chemistry model for PALM-4U
200	!> @todo Extend chem_species type by nspec and nvar as addititional elements (RF)
201	!> @todo Check possibility to reduce dimension of chem_species%conc from nspec to nvar (RF)
202	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
203	!> allowed to use the chemistry model in a precursor run and additionally
204	!> not using it in a main run
205	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
206	!> @todo Separate boundary conditions for each chem spcs to be implemented
207	!> @todo Currently only total concentration are calculated. Resolved, parameterized
208	!> and chemistry fluxes although partially and some completely coded but
209	!> are not operational/activated in this version. bK.
210	!> @todo slight differences in passive scalar and chem spcs when chem reactions
211	!> turned off. Need to be fixed. bK
212	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
213	!> @todo chemistry error messages
214	!
215	!------------------------------------------------------------------------------!
216
217	MODULE chemistry_model_mod
218
219	USE advec_s_pw_mod, &
220	ONLY: advec_s_pw
221
222	USE advec_s_up_mod, &
223	ONLY: advec_s_up
224
225	USE advec_ws, &
226	ONLY: advec_s_ws, ws_init_flags_scalar
227
228	USE diffusion_s_mod, &
229	ONLY: diffusion_s
230
231	USE kinds, &
232	ONLY: iwp, wp
233
234	USE indices, &
235	ONLY: advc_flags_s, &
236	nbgp, nx, nxl, nxlg, nxr, nxrg, ny, nyn, nyng, nys, nysg, nz, nzb, nzt, wall_flags_0
237
238	USE pegrid, &
239	ONLY: myid, threads_per_task
240
241	USE bulk_cloud_model_mod, &
242	ONLY: bulk_cloud_model
243
244	USE control_parameters, &
245	ONLY: bc_lr_cyc, bc_ns_cyc, &
246	bc_dirichlet_l, &
247	bc_dirichlet_n, &
248	bc_dirichlet_r, &
249	bc_dirichlet_s, &
250	bc_radiation_l, &
251	bc_radiation_n, &
252	bc_radiation_r, &
253	bc_radiation_s, &
254	debug_output, &
255	dt_3d, humidity, initializing_actions, message_string, &
256	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
257	max_pr_user, &
258	monotonic_limiter_z, &
259	scalar_advec, &
260	timestep_scheme, use_prescribed_profile_data, ws_scheme_sca, air_chemistry
261
262	USE arrays_3d, &
263	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
264
265	USE chem_gasphase_mod, &
266	ONLY: atol, chem_gasphase_integrate, cs_mech, get_mechanism_name, nkppctrl, &
267	nmaxfixsteps, nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
268
269	USE chem_modules
270
271	USE chem_photolysis_mod, &
272	ONLY: photolysis_control
273
274	USE cpulog, &
275	ONLY: cpu_log, log_point_s
276
277	USE statistics
278
279	USE surface_mod, &
280	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
281
282	IMPLICIT NONE
283
284	PRIVATE
285	SAVE
286
287	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1 !< pointer for swapping of timelevels for conc
288	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2 !< pointer for swapping of timelevels for conc
289	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3 !< pointer for swapping of timelevels for conc
290	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av !< averaged concentrations of chemical species
291	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1 !< pointer for phtolysis frequncies
292	!< (only 1 timelevel required)
293	INTEGER, DIMENSION(nkppctrl) :: icntrl !< 20 integer parameters for fine tuning KPP code
294	!< (e.g. solver type)
295	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< 20 real parameters for fine tuning of KPP code
296	!< (e.g starting internal timestep of solver)
297	!
298	!-- Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
299	!-- approproate for chemicals compounds since they may accumulate too much.
300	!-- If no proper boundary conditions from a DYNAMIC input file are available,
301	!-- de-cycling applies the initial profiles at the inflow boundaries for
302	!-- Dirichlet boundary conditions
303	LOGICAL :: decycle_chem_lr = .FALSE. !< switch for setting decycling in left-right direction
304	LOGICAL :: decycle_chem_ns = .FALSE. !< switch for setting decycling in south-norht direction
305	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
306	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
307	!< Decycling method at horizontal boundaries,
308	!< 1=left, 2=right, 3=south, 4=north
309	!< dirichlet = initial size distribution and
310	!< chemical composition set for the ghost and
311	!< first three layers
312	!< neumann = zero gradient
313
314	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
315
316	!
317	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
318	!
319	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
320	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
321	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
322	!
323	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
324	INTEGER(iwp) :: ilu_grass = 1
325	INTEGER(iwp) :: ilu_arable = 2
326	INTEGER(iwp) :: ilu_permanent_crops = 3
327	INTEGER(iwp) :: ilu_coniferous_forest = 4
328	INTEGER(iwp) :: ilu_deciduous_forest = 5
329	INTEGER(iwp) :: ilu_water_sea = 6
330	INTEGER(iwp) :: ilu_urban = 7
331	INTEGER(iwp) :: ilu_other = 8
332	INTEGER(iwp) :: ilu_desert = 9
333	INTEGER(iwp) :: ilu_ice = 10
334	INTEGER(iwp) :: ilu_savanna = 11
335	INTEGER(iwp) :: ilu_tropical_forest = 12
336	INTEGER(iwp) :: ilu_water_inland = 13
337	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
338	INTEGER(iwp) :: ilu_semi_natural_veg = 15
339
340	!
341	!-- NH3/SO2 ratio regimes:
342	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
343	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
344	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
345	!
346	!-- Default:
347	INTEGER, PARAMETER :: iratns_default = iratns_low
348	!
349	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
350	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
351	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
352	!
353	!-- Set temperatures per land use for f_temp
354	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
355	12.0, 0.0, -999., 12.0, 8.0/)
356	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
357	26.0, 20.0, -999., 26.0, 24.0 /)
358	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
359	40.0, 35.0, -999., 40.0, 39.0 /)
360	!
361	!-- Set f_min:
362	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, &
363	0.1, -999., 0.01, 0.04/)
364
365	!
366	!-- Set maximal conductance (m/s)
367	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
368	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
369	270., 150., -999., 300., 422./)/41000.
370	!
371	!-- Set max, min for vapour pressure deficit vpd
372	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, &
373	1.0, -999., 0.9, 2.8/)
374	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, &
375	3.25, -999., 2.8, 4.5/)
376
377	PUBLIC nreact
378	PUBLIC nspec !< number of gas phase chemical species including constant compound (e.g. N2)
379	PUBLIC nvar !< number of variable gas phase chemical species (nvar <= nspec)
380	PUBLIC spc_names !< names of gas phase chemical species (come from KPP) (come from KPP)
381	PUBLIC spec_conc_2
382	!
383	!-- Interface section
384	INTERFACE chem_3d_data_averaging
385	MODULE PROCEDURE chem_3d_data_averaging
386	END INTERFACE chem_3d_data_averaging
387
388	INTERFACE chem_boundary_conds
389	MODULE PROCEDURE chem_boundary_conds
390	MODULE PROCEDURE chem_boundary_conds_decycle
391	END INTERFACE chem_boundary_conds
392
393	INTERFACE chem_boundary_conditions
394	MODULE PROCEDURE chem_boundary_conditions
395	END INTERFACE chem_boundary_conditions
396
397	INTERFACE chem_check_data_output
398	MODULE PROCEDURE chem_check_data_output
399	END INTERFACE chem_check_data_output
400
401	INTERFACE chem_data_output_2d
402	MODULE PROCEDURE chem_data_output_2d
403	END INTERFACE chem_data_output_2d
404
405	INTERFACE chem_data_output_3d
406	MODULE PROCEDURE chem_data_output_3d
407	END INTERFACE chem_data_output_3d
408
409	INTERFACE chem_data_output_mask
410	MODULE PROCEDURE chem_data_output_mask
411	END INTERFACE chem_data_output_mask
412
413	INTERFACE chem_check_data_output_pr
414	MODULE PROCEDURE chem_check_data_output_pr
415	END INTERFACE chem_check_data_output_pr
416
417	INTERFACE chem_check_parameters
418	MODULE PROCEDURE chem_check_parameters
419	END INTERFACE chem_check_parameters
420
421	INTERFACE chem_define_netcdf_grid
422	MODULE PROCEDURE chem_define_netcdf_grid
423	END INTERFACE chem_define_netcdf_grid
424
425	INTERFACE chem_header
426	MODULE PROCEDURE chem_header
427	END INTERFACE chem_header
428
429	INTERFACE chem_init_arrays
430	MODULE PROCEDURE chem_init_arrays
431	END INTERFACE chem_init_arrays
432
433	INTERFACE chem_init
434	MODULE PROCEDURE chem_init
435	END INTERFACE chem_init
436
437	INTERFACE chem_init_profiles
438	MODULE PROCEDURE chem_init_profiles
439	END INTERFACE chem_init_profiles
440
441	INTERFACE chem_integrate
442	MODULE PROCEDURE chem_integrate_ij
443	END INTERFACE chem_integrate
444
445	INTERFACE chem_parin
446	MODULE PROCEDURE chem_parin
447	END INTERFACE chem_parin
448
449	INTERFACE chem_actions
450	MODULE PROCEDURE chem_actions
451	MODULE PROCEDURE chem_actions_ij
452	END INTERFACE chem_actions
453
454	INTERFACE chem_non_advective_processes
455	MODULE PROCEDURE chem_non_advective_processes
456	MODULE PROCEDURE chem_non_advective_processes_ij
457	END INTERFACE chem_non_advective_processes
458
459	INTERFACE chem_exchange_horiz_bounds
460	MODULE PROCEDURE chem_exchange_horiz_bounds
461	END INTERFACE chem_exchange_horiz_bounds
462
463	INTERFACE chem_prognostic_equations
464	MODULE PROCEDURE chem_prognostic_equations
465	MODULE PROCEDURE chem_prognostic_equations_ij
466	END INTERFACE chem_prognostic_equations
467
468	INTERFACE chem_rrd_local
469	MODULE PROCEDURE chem_rrd_local
470	END INTERFACE chem_rrd_local
471
472	INTERFACE chem_statistics
473	MODULE PROCEDURE chem_statistics
474	END INTERFACE chem_statistics
475
476	INTERFACE chem_swap_timelevel
477	MODULE PROCEDURE chem_swap_timelevel
478	END INTERFACE chem_swap_timelevel
479
480	INTERFACE chem_wrd_local
481	MODULE PROCEDURE chem_wrd_local
482	END INTERFACE chem_wrd_local
483
484	INTERFACE chem_depo
485	MODULE PROCEDURE chem_depo
486	END INTERFACE chem_depo
487
488	INTERFACE drydepos_gas_depac
489	MODULE PROCEDURE drydepos_gas_depac
490	END INTERFACE drydepos_gas_depac
491
492	INTERFACE rc_special
493	MODULE PROCEDURE rc_special
494	END INTERFACE rc_special
495
496	INTERFACE rc_gw
497	MODULE PROCEDURE rc_gw
498	END INTERFACE rc_gw
499
500	INTERFACE rw_so2
501	MODULE PROCEDURE rw_so2
502	END INTERFACE rw_so2
503
504	INTERFACE rw_nh3_sutton
505	MODULE PROCEDURE rw_nh3_sutton
506	END INTERFACE rw_nh3_sutton
507
508	INTERFACE rw_constant
509	MODULE PROCEDURE rw_constant
510	END INTERFACE rw_constant
511
512	INTERFACE rc_gstom
513	MODULE PROCEDURE rc_gstom
514	END INTERFACE rc_gstom
515
516	INTERFACE rc_gstom_emb
517	MODULE PROCEDURE rc_gstom_emb
518	END INTERFACE rc_gstom_emb
519
520	INTERFACE par_dir_diff
521	MODULE PROCEDURE par_dir_diff
522	END INTERFACE par_dir_diff
523
524	INTERFACE rc_get_vpd
525	MODULE PROCEDURE rc_get_vpd
526	END INTERFACE rc_get_vpd
527
528	INTERFACE rc_gsoil_eff
529	MODULE PROCEDURE rc_gsoil_eff
530	END INTERFACE rc_gsoil_eff
531
532	INTERFACE rc_rinc
533	MODULE PROCEDURE rc_rinc
534	END INTERFACE rc_rinc
535
536	INTERFACE rc_rctot
537	MODULE PROCEDURE rc_rctot
538	END INTERFACE rc_rctot
539
540	! INTERFACE rc_comp_point_rc_eff
541	! MODULE PROCEDURE rc_comp_point_rc_eff
542	! END INTERFACE rc_comp_point_rc_eff
543
544	INTERFACE drydepo_aero_zhang_vd
545	MODULE PROCEDURE drydepo_aero_zhang_vd
546	END INTERFACE drydepo_aero_zhang_vd
547
548	INTERFACE get_rb_cell
549	MODULE PROCEDURE get_rb_cell
550	END INTERFACE get_rb_cell
551
552
553
554	PUBLIC chem_3d_data_averaging, chem_boundary_conds, chem_boundary_conditions, &
555	chem_boundary_conds_decycle, chem_check_data_output, &
556	chem_check_data_output_pr, chem_check_parameters, &
557	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
558	chem_define_netcdf_grid, chem_header, chem_init, chem_init_arrays, &
559	chem_init_profiles, chem_integrate, chem_parin, &
560	chem_actions, chem_prognostic_equations, chem_rrd_local, &
561	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo, &
562	chem_non_advective_processes, chem_exchange_horiz_bounds
563
564	CONTAINS
565
566
567	!------------------------------------------------------------------------------!
568	! Description:
569	! ------------
570	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
571	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
572	!> the allocation is required (in any mode). Attention: If you just specify an
573	!> averaged output quantity in the _p3dr file during restarts the first output
574	!> includes the time between the beginning of the restart run and the first
575	!> output time (not necessarily the whole averaging_interval you have
576	!> specified in your _p3d/_p3dr file )
577	!------------------------------------------------------------------------------!
578	SUBROUTINE chem_3d_data_averaging( mode, variable )
579
580
581	USE control_parameters
582
583	CHARACTER (LEN=*) :: mode !<
584	CHARACTER (LEN=*) :: variable !<
585
586	LOGICAL :: match_def !< flag indicating default-type surface
587	LOGICAL :: match_lsm !< flag indicating natural-type surface
588	LOGICAL :: match_usm !< flag indicating urban-type surface
589
590	INTEGER(iwp) :: i !< grid index x direction
591	INTEGER(iwp) :: j !< grid index y direction
592	INTEGER(iwp) :: k !< grid index z direction
593	INTEGER(iwp) :: m !< running index surface type
594	INTEGER(iwp) :: lsp !< running index for chem spcs
595
596	IF ( (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_') ) THEN
597
598	IF ( mode == 'allocate' ) THEN
599
600	DO lsp = 1, nspec
601	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
602	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
603	chem_species(lsp)%conc_av = 0.0_wp
604	ENDIF
605	ENDDO
606
607	ELSEIF ( mode == 'sum' ) THEN
608
609	DO lsp = 1, nspec
610	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
611	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
612	DO i = nxlg, nxrg
613	DO j = nysg, nyng
614	DO k = nzb, nzt+1
615	chem_species(lsp)%conc_av(k,j,i) = &
616	chem_species(lsp)%conc_av(k,j,i) + &
617	chem_species(lsp)%conc(k,j,i)
618	ENDDO
619	ENDDO
620	ENDDO
621	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
622	DO i = nxl, nxr
623	DO j = nys, nyn
624	match_def = surf_def_h(0)%start_index(j,i) <= &
625	surf_def_h(0)%end_index(j,i)
626	match_lsm = surf_lsm_h%start_index(j,i) <= &
627	surf_lsm_h%end_index(j,i)
628	match_usm = surf_usm_h%start_index(j,i) <= &
629	surf_usm_h%end_index(j,i)
630
631	IF ( match_def ) THEN
632	m = surf_def_h(0)%end_index(j,i)
633	chem_species(lsp)%cssws_av(j,i) = &
634	chem_species(lsp)%cssws_av(j,i) + &
635	surf_def_h(0)%cssws(lsp,m)
636	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
637	m = surf_lsm_h%end_index(j,i)
638	chem_species(lsp)%cssws_av(j,i) = &
639	chem_species(lsp)%cssws_av(j,i) + &
640	surf_lsm_h%cssws(lsp,m)
641	ELSEIF ( match_usm ) THEN
642	m = surf_usm_h%end_index(j,i)
643	chem_species(lsp)%cssws_av(j,i) = &
644	chem_species(lsp)%cssws_av(j,i) + &
645	surf_usm_h%cssws(lsp,m)
646	ENDIF
647	ENDDO
648	ENDDO
649	ENDIF
650	ENDDO
651
652	ELSEIF ( mode == 'average' ) THEN
653
654	DO lsp = 1, nspec
655	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
656	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
657	DO i = nxlg, nxrg
658	DO j = nysg, nyng
659	DO k = nzb, nzt+1
660	chem_species(lsp)%conc_av(k,j,i) = &
661	chem_species(lsp)%conc_av(k,j,i) / &
662	REAL( average_count_3d, KIND=wp )
663	ENDDO
664	ENDDO
665	ENDDO
666
667	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
668	DO i = nxlg, nxrg
669	DO j = nysg, nyng
670	chem_species(lsp)%cssws_av(j,i) = &
671	chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
672	ENDDO
673	ENDDO
674	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
675	ENDIF
676	ENDDO
677	ENDIF
678
679	ENDIF
680
681	END SUBROUTINE chem_3d_data_averaging
682
683
684	!------------------------------------------------------------------------------!
685	! Description:
686	! ------------
687	!> Subroutine to initialize and set all boundary conditions for chemical species
688	!------------------------------------------------------------------------------!
689	SUBROUTINE chem_boundary_conds( mode )
690
691	USE control_parameters, &
692	ONLY: bc_radiation_l, bc_radiation_n, bc_radiation_r, bc_radiation_s
693
694	USE arrays_3d, &
695	ONLY: dzu
696
697	USE surface_mod, &
698	ONLY: bc_h
699
700	CHARACTER (LEN=*), INTENT(IN) :: mode
701	INTEGER(iwp) :: i !< grid index x direction.
702	INTEGER(iwp) :: j !< grid index y direction.
703	INTEGER(iwp) :: k !< grid index z direction.
704	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
705	INTEGER(iwp) :: m !< running index surface elements.
706	INTEGER(iwp) :: lsp !< running index for chem spcs.
707
708
709	SELECT CASE ( TRIM( mode ) )
710	CASE ( 'init' )
711
712	IF ( bc_cs_b == 'dirichlet' ) THEN
713	ibc_cs_b = 0
714	ELSEIF ( bc_cs_b == 'neumann' ) THEN
715	ibc_cs_b = 1
716	ELSE
717	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
718	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 )
719	ENDIF
720	!
721	!-- Set Integer flags and check for possible erroneous settings for top
722	!-- boundary condition.
723	IF ( bc_cs_t == 'dirichlet' ) THEN
724	ibc_cs_t = 0
725	ELSEIF ( bc_cs_t == 'neumann' ) THEN
726	ibc_cs_t = 1
727	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
728	ibc_cs_t = 2
729	ELSEIF ( bc_cs_t == 'nested' ) THEN
730	ibc_cs_t = 3
731	ELSE
732	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
733	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
734	ENDIF
735
736	CASE ( 'set_bc_bottomtop' )
737	!
738	!-- Boundary condtions for chemical species at horizontal walls
739	DO lsp = 1, nspec
740	IF ( ibc_cs_b == 0 ) THEN
741	DO l = 0, 1
742	!$OMP PARALLEL DO PRIVATE( i, j, k )
743	DO m = 1, bc_h(l)%ns
744	i = bc_h(l)%i(m)
745	j = bc_h(l)%j(m)
746	k = bc_h(l)%k(m)
747	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
748	chem_species(lsp)%conc(k+bc_h(l)%koff,j,i)
749	ENDDO
750	ENDDO
751
752	ELSEIF ( ibc_cs_b == 1 ) THEN
753	!
754	!-- in boundary_conds there is som extra loop over m here for passive tracer
755	DO l = 0, 1
756	!$OMP PARALLEL DO PRIVATE( i, j, k )
757	DO m = 1, bc_h(l)%ns
758	i = bc_h(l)%i(m)
759	j = bc_h(l)%j(m)
760	k = bc_h(l)%k(m)
761	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
762	chem_species(lsp)%conc_p(k,j,i)
763
764	ENDDO
765	ENDDO
766	ENDIF
767	ENDDO ! end lsp loop
768	!
769	!-- Top boundary conditions for chemical species - Should this not be done for all species?
770	IF ( ibc_cs_t == 0 ) THEN
771	DO lsp = 1, nspec
772	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
773	ENDDO
774	ELSEIF ( ibc_cs_t == 1 ) THEN
775	DO lsp = 1, nspec
776	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
777	ENDDO
778	ELSEIF ( ibc_cs_t == 2 ) THEN
779	DO lsp = 1, nspec
780	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
781	ENDDO
782	ENDIF
783
784	CASE ( 'set_bc_lateral' )
785	!
786	!-- Lateral boundary conditions for chem species at inflow boundary
787	!-- are automatically set when chem_species concentration is
788	!-- initialized. The initially set value at the inflow boundary is not
789	!-- touched during time integration, hence, this boundary value remains
790	!-- at a constant value, which is the concentration that flows into the
791	!-- domain.
792	!-- Lateral boundary conditions for chem species at outflow boundary
793
794	IF ( bc_radiation_s ) THEN
795	DO lsp = 1, nspec
796	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
797	ENDDO
798	ELSEIF ( bc_radiation_n ) THEN
799	DO lsp = 1, nspec
800	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
801	ENDDO
802	ELSEIF ( bc_radiation_l ) THEN
803	DO lsp = 1, nspec
804	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
805	ENDDO
806	ELSEIF ( bc_radiation_r ) THEN
807	DO lsp = 1, nspec
808	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
809	ENDDO
810	ENDIF
811
812	END SELECT
813
814	END SUBROUTINE chem_boundary_conds
815
816	!------------------------------------------------------------------------------!
817	! Description:
818	! ------------
819	!> Subroutine for boundary conditions
820	!------------------------------------------------------------------------------!
821	SUBROUTINE chem_boundary_conditions
822
823	IMPLICIT NONE
824
825	INTEGER(iwp) :: lsp !<
826	INTEGER(iwp) :: lsp_usr !<
827
828	!
829	!-- Top/bottom boundary conditions for chemical species
830	CALL chem_boundary_conds( 'set_bc_bottomtop' )
831	!
832	!-- Lateral boundary conditions for chemical species
833	CALL chem_boundary_conds( 'set_bc_lateral' )
834
835	!
836	!-- Boundary conditions for prognostic quantitites of other modules:
837	!-- Here, only decycling is carried out
838	DO lsp = 1, nvar
839	lsp_usr = 1
840	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' )
841	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN
842	CALL chem_boundary_conds( chem_species(lsp)%conc_p, &
843	chem_species(lsp)%conc_pr_init )
844	ENDIF
845	lsp_usr = lsp_usr + 1
846	ENDDO
847	ENDDO
848
849
850	END SUBROUTINE chem_boundary_conditions
851
852	!------------------------------------------------------------------------------!
853	! Description:
854	! ------------
855	!> Boundary conditions for prognostic variables in chemistry: decycling in the
856	!> x-direction-
857	!> Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
858	!> approproate for chemicals compounds since they may accumulate too much.
859	!> If no proper boundary conditions from a DYNAMIC input file are available,
860	!> de-cycling applies the initial profiles at the inflow boundaries for
861	!> Dirichlet boundary conditions
862	!------------------------------------------------------------------------------!
863	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
864
865	USE control_parameters, &
866	ONLY: nesting_offline
867
868	INTEGER(iwp) :: boundary !<
869	INTEGER(iwp) :: ee !<
870	INTEGER(iwp) :: copied !<
871	INTEGER(iwp) :: i !<
872	INTEGER(iwp) :: j !<
873	INTEGER(iwp) :: k !<
874	INTEGER(iwp) :: ss !<
875
876	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
877	REAL(wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: cs_3d
878	REAL(wp) :: flag !< flag to mask topography grid points
879
880
881	flag = 0.0_wp
882	!
883	!-- Skip input if forcing from a larger-scale model is applied
884	IF ( nesting_offline .AND. nesting_offline_chem ) RETURN
885	!
886	!-- Left and right boundaries
887	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
888
889	DO boundary = 1, 2
890
891	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
892	!
893	!-- Initial profile is copied to ghost and first three layers
894	ss = 1
895	ee = 0
896	IF ( boundary == 1 .AND. nxl == 0 ) THEN
897	ss = nxlg
898	ee = nxl-1
899	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
900	ss = nxr+1
901	ee = nxrg
902	ENDIF
903
904	DO i = ss, ee
905	DO j = nysg, nyng
906	DO k = nzb+1, nzt
907	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
908	cs_3d(k,j,i) = cs_pr_init(k) * flag
909	ENDDO
910	ENDDO
911	ENDDO
912
913	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
914	!
915	!-- The value at the boundary is copied to the ghost layers to simulate
916	!-- an outlet with zero gradient
917	ss = 1
918	ee = 0
919	IF ( boundary == 1 .AND. nxl == 0 ) THEN
920	ss = nxlg
921	ee = nxl-1
922	copied = nxl
923	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
924	ss = nxr+1
925	ee = nxrg
926	copied = nxr
927	ENDIF
928
929	DO i = ss, ee
930	DO j = nysg, nyng
931	DO k = nzb+1, nzt
932	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
933	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
934	ENDDO
935	ENDDO
936	ENDDO
937
938	ELSE
939	WRITE(message_string,*) &
940	'unknown decycling method: decycle_method (', &
941	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
942	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
943	1, 2, 0, 6, 0 )
944	ENDIF
945	ENDDO
946	ENDIF
947	!
948	!-- South and north boundaries
949	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
950
951	DO boundary = 3, 4
952
953	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
954	!
955	!-- Initial profile is copied to ghost and first three layers
956	ss = 1
957	ee = 0
958	IF ( boundary == 3 .AND. nys == 0 ) THEN
959	ss = nysg
960	ee = nys-1
961	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
962	ss = nyn+1
963	ee = nyng
964	ENDIF
965
966	DO i = nxlg, nxrg
967	DO j = ss, ee
968	DO k = nzb+1, nzt
969	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
970	cs_3d(k,j,i) = cs_pr_init(k) * flag
971	ENDDO
972	ENDDO
973	ENDDO
974
975
976	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
977	!
978	!-- The value at the boundary is copied to the ghost layers to simulate
979	!-- an outlet with zero gradient
980	ss = 1
981	ee = 0
982	IF ( boundary == 3 .AND. nys == 0 ) THEN
983	ss = nysg
984	ee = nys-1
985	copied = nys
986	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
987	ss = nyn+1
988	ee = nyng
989	copied = nyn
990	ENDIF
991
992	DO i = nxlg, nxrg
993	DO j = ss, ee
994	DO k = nzb+1, nzt
995	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
996	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
997	ENDDO
998	ENDDO
999	ENDDO
1000
1001	ELSE
1002	WRITE(message_string,*) &
1003	'unknown decycling method: decycle_method (', &
1004	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1005	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
1006	1, 2, 0, 6, 0 )
1007	ENDIF
1008	ENDDO
1009	ENDIF
1010
1011
1012	END SUBROUTINE chem_boundary_conds_decycle
1013
1014
1015	!------------------------------------------------------------------------------!
1016	! Description:
1017	! ------------
1018	!> Subroutine for checking data output for chemical species
1019	!------------------------------------------------------------------------------!
1020	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1021
1022
1023	CHARACTER (LEN=*) :: unit !<
1024	CHARACTER (LEN=*) :: var !<
1025
1026	INTEGER(iwp) :: i
1027	INTEGER(iwp) :: lsp
1028	INTEGER(iwp) :: ilen
1029	INTEGER(iwp) :: k
1030
1031	CHARACTER(LEN=16) :: spec_name
1032
1033	!
1034	!-- Next statement is to avoid compiler warnings about unused variables
1035	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1036
1037	unit = 'illegal'
1038
1039	spec_name = TRIM( var(4:) ) !< var 1:3 is 'kc_' or 'em_'.
1040
1041	IF ( TRIM( var(1:3) ) == 'em_' ) THEN
1042	DO lsp=1,nspec
1043	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1044	unit = 'mol m-2 s-1'
1045	ENDIF
1046	!
1047	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1048	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1049	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1050	IF (spec_name(1:2) == 'PM') THEN
1051	unit = 'kg m-2 s-1'
1052	ENDIF
1053	ENDDO
1054
1055	ELSE
1056
1057	DO lsp=1,nspec
1058	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1059	unit = 'ppm'
1060	ENDIF
1061	!
1062	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1063	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1064	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1065	IF (spec_name(1:2) == 'PM') THEN
1066	unit = 'kg m-3'
1067	ENDIF
1068	ENDDO
1069
1070	DO lsp=1,nphot
1071	IF (TRIM( spec_name ) == TRIM( phot_frequen(lsp)%name ) ) THEN
1072	unit = 'sec-1'
1073	ENDIF
1074	ENDDO
1075	ENDIF
1076
1077
1078	RETURN
1079	END SUBROUTINE chem_check_data_output
1080
1081
1082	!------------------------------------------------------------------------------!
1083	! Description:
1084	! ------------
1085	!> Subroutine for checking data output of profiles for chemistry model
1086	!------------------------------------------------------------------------------!
1087	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1088
1089	USE arrays_3d
1090
1091	USE control_parameters, &
1092	ONLY: data_output_pr, message_string
1093
1094	USE profil_parameter
1095
1096	USE statistics
1097
1098
1099	CHARACTER (LEN=*) :: unit !<
1100	CHARACTER (LEN=*) :: variable !<
1101	CHARACTER (LEN=*) :: dopr_unit
1102	CHARACTER (LEN=16) :: spec_name
1103
1104	INTEGER(iwp) :: var_count, lsp !<
1105
1106
1107	spec_name = TRIM( variable(4:) )
1108
1109	IF ( .NOT. air_chemistry ) THEN
1110	message_string = 'data_output_pr = ' // &
1111	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1112	'lemented for air_chemistry = .FALSE.'
1113	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1114
1115	ELSE
1116	DO lsp = 1, nspec
1117	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1118	cs_pr_count = cs_pr_count+1
1119	cs_pr_index(cs_pr_count) = lsp
1120	dopr_index(var_count) = pr_palm+cs_pr_count
1121	dopr_unit = 'ppm'
1122	IF (spec_name(1:2) == 'PM') THEN
1123	dopr_unit = 'kg m-3'
1124	ENDIF
1125	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1126	unit = dopr_unit
1127	ENDIF
1128	ENDDO
1129	ENDIF
1130
1131	END SUBROUTINE chem_check_data_output_pr
1132
1133
1134	!------------------------------------------------------------------------------!
1135	! Description:
1136	! ------------
1137	!> Check parameters routine for chemistry_model_mod
1138	!------------------------------------------------------------------------------!
1139	SUBROUTINE chem_check_parameters
1140
1141
1142	LOGICAL :: found
1143	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1144	INTEGER (iwp) :: lsp !< running index for chem spcs.
1145	!
1146	!-- check for chemical reactions status
1147	IF ( chem_gasphase_on ) THEN
1148	message_string = 'Chemical reactions: ON'
1149	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1150	ELSEIF ( .NOT. (chem_gasphase_on) ) THEN
1151	message_string = 'Chemical reactions: OFF'
1152	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1153	ENDIF
1154	!
1155	!-- check for chemistry time-step
1156	IF ( call_chem_at_all_substeps ) THEN
1157	message_string = 'Chemistry is calculated at all meteorology time-step'
1158	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1159	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1160	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1161	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1162	ENDIF
1163	!
1164	!-- check for photolysis scheme
1165	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1166	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1167	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1168	ENDIF
1169	!
1170	!-- check for decycling of chem species
1171	IF ( (.NOT. any(decycle_method == 'neumann') ) .AND. (.NOT. any(decycle_method == 'dirichlet') ) ) THEN
1172	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1173	// 'dirichlet &available for decycling chemical species '
1174	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1175	ENDIF
1176	!
1177	!-- check for chemical mechanism used
1178	CALL get_mechanism_name
1179	IF ( chem_mechanism /= TRIM( cs_mech ) ) THEN
1180	message_string = 'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1181	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1182	ENDIF
1183	!
1184	!-- If nesting_chem = .F., set top boundary condition to its default value
1185	IF ( .NOT. nesting_chem .AND. ibc_cs_t == 3 ) THEN
1186	ibc_cs_t = 2
1187	bc_cs_t = 'initial_gradient'
1188	ENDIF
1189	!
1190	!-- chem_check_parameters is called before the array chem_species is allocated!
1191	!-- temporary switch of this part of the check
1192	! RETURN !bK commented
1193
1194	CALL chem_init_internal
1195	!
1196	!-- check for initial chem species input
1197	lsp_usr = 1
1198	lsp = 1
1199	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1200	found = .FALSE.
1201	DO lsp = 1, nvar
1202	IF ( TRIM( cs_name (lsp_usr) ) == TRIM( chem_species(lsp)%name) ) THEN
1203	found = .TRUE.
1204	EXIT
1205	ENDIF
1206	ENDDO
1207	IF ( .NOT. found ) THEN
1208	message_string = 'Unused/incorrect input for initial surface value: ' // &
1209	TRIM( cs_name(lsp_usr) )
1210	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1211	ENDIF
1212	lsp_usr = lsp_usr + 1
1213	ENDDO
1214	!
1215	!-- check for surface emission flux chem species
1216	lsp_usr = 1
1217	lsp = 1
1218	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1219	found = .FALSE.
1220	DO lsp = 1, nvar
1221	IF ( TRIM( surface_csflux_name (lsp_usr) ) == TRIM( chem_species(lsp)%name ) ) THEN
1222	found = .TRUE.
1223	EXIT
1224	ENDIF
1225	ENDDO
1226	IF ( .NOT. found ) THEN
1227	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1228	// TRIM( surface_csflux_name(lsp_usr) )
1229	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1230	ENDIF
1231	lsp_usr = lsp_usr + 1
1232	ENDDO
1233
1234	END SUBROUTINE chem_check_parameters
1235
1236
1237	!------------------------------------------------------------------------------!
1238	! Description:
1239	! ------------
1240	!> Subroutine defining 2D output variables for chemical species
1241	!> @todo: Remove "mode" from argument list, not used.
1242	!------------------------------------------------------------------------------!
1243	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1244	two_d, nzb_do, nzt_do, fill_value )
1245
1246
1247	CHARACTER (LEN=*) :: grid !<
1248	CHARACTER (LEN=*) :: mode !<
1249	CHARACTER (LEN=*) :: variable !<
1250	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1251	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1252	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1253	LOGICAL :: found !<
1254	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1255	REAL(wp) :: fill_value
1256	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1257
1258	!
1259	!-- local variables.
1260	CHARACTER(LEN=16) :: spec_name
1261	INTEGER(iwp) :: lsp
1262	INTEGER(iwp) :: i !< grid index along x-direction
1263	INTEGER(iwp) :: j !< grid index along y-direction
1264	INTEGER(iwp) :: k !< grid index along z-direction
1265	INTEGER(iwp) :: m !< running indices for surfaces
1266	INTEGER(iwp) :: char_len !< length of a character string
1267	!
1268	!-- Next statement is to avoid compiler warnings about unused variables
1269	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1270
1271	found = .FALSE.
1272	char_len = LEN_TRIM( variable )
1273
1274	spec_name = TRIM( variable(4:char_len-3) )
1275	!
1276	!-- Output of emission values, i.e. surface fluxes cssws.
1277	IF ( variable(1:3) == 'em_' ) THEN
1278
1279	local_pf = 0.0_wp
1280
1281	DO lsp = 1, nvar
1282	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1283	!
1284	!-- No average output for now.
1285	DO m = 1, surf_lsm_h%ns
1286	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) = &
1287	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) &
1288	+ surf_lsm_h%cssws(lsp,m)
1289	ENDDO
1290	DO m = 1, surf_usm_h%ns
1291	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) = &
1292	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) &
1293	+ surf_usm_h%cssws(lsp,m)
1294	ENDDO
1295	grid = 'zu'
1296	found = .TRUE.
1297	ENDIF
1298	ENDDO
1299
1300	ELSE
1301
1302	DO lsp=1,nspec
1303	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) .AND. &
1304	( (variable(char_len-2:) == '_xy') .OR. &
1305	(variable(char_len-2:) == '_xz') .OR. &
1306	(variable(char_len-2:) == '_yz') ) ) THEN
1307	!
1308	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1309	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1310	! TRIM( chem_species(lsp)%name )
1311	IF (av == 0) THEN
1312	DO i = nxl, nxr
1313	DO j = nys, nyn
1314	DO k = nzb_do, nzt_do
1315	local_pf(i,j,k) = MERGE( &
1316	chem_species(lsp)%conc(k,j,i), &
1317	REAL( fill_value, KIND = wp ), &
1318	BTEST( wall_flags_0(k,j,i), 0 ) )
1319	ENDDO
1320	ENDDO
1321	ENDDO
1322
1323	ELSE
1324	DO i = nxl, nxr
1325	DO j = nys, nyn
1326	DO k = nzb_do, nzt_do
1327	local_pf(i,j,k) = MERGE( &
1328	chem_species(lsp)%conc_av(k,j,i), &
1329	REAL( fill_value, KIND = wp ), &
1330	BTEST( wall_flags_0(k,j,i), 0 ) )
1331	ENDDO
1332	ENDDO
1333	ENDDO
1334	ENDIF
1335	grid = 'zu'
1336	found = .TRUE.
1337	ENDIF
1338	ENDDO
1339	ENDIF
1340
1341	RETURN
1342
1343	END SUBROUTINE chem_data_output_2d
1344
1345
1346	!------------------------------------------------------------------------------!
1347	! Description:
1348	! ------------
1349	!> Subroutine defining 3D output variables for chemical species
1350	!------------------------------------------------------------------------------!
1351	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1352
1353
1354	USE surface_mod
1355
1356	CHARACTER (LEN=*) :: variable !<
1357	INTEGER(iwp) :: av !<
1358	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1359	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1360
1361	LOGICAL :: found !<
1362
1363	REAL(wp) :: fill_value !<
1364	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1365	!
1366	!-- local variables
1367	CHARACTER(LEN=16) :: spec_name
1368	INTEGER(iwp) :: i
1369	INTEGER(iwp) :: j
1370	INTEGER(iwp) :: k
1371	INTEGER(iwp) :: m !< running indices for surfaces
1372	INTEGER(iwp) :: l
1373	INTEGER(iwp) :: lsp !< running index for chem spcs
1374
1375
1376	found = .FALSE.
1377	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1378	RETURN
1379	ENDIF
1380
1381	spec_name = TRIM( variable(4:) )
1382
1383	IF ( variable(1:3) == 'em_' ) THEN
1384
1385	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1386	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1387
1388	local_pf = 0.0_wp
1389	!
1390	!-- no average for now
1391	DO m = 1, surf_usm_h%ns
1392	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1393	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1394	ENDDO
1395	DO m = 1, surf_lsm_h%ns
1396	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1397	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1398	ENDDO
1399	DO l = 0, 3
1400	DO m = 1, surf_usm_v(l)%ns
1401	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1402	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)
1403	ENDDO
1404	DO m = 1, surf_lsm_v(l)%ns
1405	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1406	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)
1407	ENDDO
1408	ENDDO
1409	found = .TRUE.
1410	ENDIF
1411	ENDDO
1412	ELSE
1413	DO lsp = 1, nspec
1414	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1415	!
1416	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1417	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1418	! TRIM( chem_species(lsp)%name )
1419	IF (av == 0) THEN
1420	DO i = nxl, nxr
1421	DO j = nys, nyn
1422	DO k = nzb_do, nzt_do
1423	local_pf(i,j,k) = MERGE( &
1424	chem_species(lsp)%conc(k,j,i), &
1425	REAL( fill_value, KIND = wp ), &
1426	BTEST( wall_flags_0(k,j,i), 0 ) )
1427	ENDDO
1428	ENDDO
1429	ENDDO
1430
1431	ELSE
1432
1433	DO i = nxl, nxr
1434	DO j = nys, nyn
1435	DO k = nzb_do, nzt_do
1436	local_pf(i,j,k) = MERGE( &
1437	chem_species(lsp)%conc_av(k,j,i),&
1438	REAL( fill_value, KIND = wp ), &
1439	BTEST( wall_flags_0(k,j,i), 0 ) )
1440	ENDDO
1441	ENDDO
1442	ENDDO
1443	ENDIF
1444	found = .TRUE.
1445	ENDIF
1446	ENDDO
1447	ENDIF
1448
1449	RETURN
1450
1451	END SUBROUTINE chem_data_output_3d
1452
1453
1454	!------------------------------------------------------------------------------!
1455	! Description:
1456	! ------------
1457	!> Subroutine defining mask output variables for chemical species
1458	!------------------------------------------------------------------------------!
1459	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf, mid )
1460
1461
1462	USE control_parameters
1463
1464	CHARACTER(LEN=16) :: spec_name
1465	CHARACTER(LEN=*) :: variable !<
1466
1467	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1468	INTEGER(iwp) :: lsp
1469	INTEGER(iwp) :: i !< grid index along x-direction
1470	INTEGER(iwp) :: j !< grid index along y-direction
1471	INTEGER(iwp) :: k !< grid index along z-direction
1472	INTEGER(iwp) :: im !< loop index for masked variables
1473	INTEGER(iwp) :: jm !< loop index for masked variables
1474	INTEGER(iwp) :: kk !< masked output index along z-direction
1475	INTEGER(iwp) :: mid !< masked output running index
1476	INTEGER(iwp) :: ktt !< k index of highest terrain surface
1477
1478	LOGICAL :: found
1479
1480	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1481	local_pf !<
1482
1483	REAL(wp), PARAMETER :: fill_value = -9999.0_wp !< value for the _FillValue attribute
1484
1485	!
1486	!-- local variables.
1487
1488	spec_name = TRIM( variable(4:) )
1489	found = .FALSE.
1490
1491	DO lsp=1,nspec
1492	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1493	!
1494	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1495	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1496	! TRIM( chem_species(lsp)%name )
1497	IF (av == 0) THEN
1498	IF ( .NOT. mask_surface(mid) ) THEN
1499
1500	DO i = 1, mask_size_l(mid,1)
1501	DO j = 1, mask_size_l(mid,2)
1502	DO k = 1, mask_size(mid,3)
1503	local_pf(i,j,k) = chem_species(lsp)%conc( &
1504	mask_k(mid,k), &
1505	mask_j(mid,j), &
1506	mask_i(mid,i) )
1507	ENDDO
1508	ENDDO
1509	ENDDO
1510
1511	ELSE
1512	!
1513	!-- Terrain-following masked output
1514	DO i = 1, mask_size_l(mid,1)
1515	DO j = 1, mask_size_l(mid,2)
1516	!-- Get k index of the highest terraing surface
1517	im = mask_i(mid,i)
1518	jm = mask_j(mid,j)
1519	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_0(:,jm,im), 5 )), DIM = 1 ) - 1
1520	DO k = 1, mask_size_l(mid,3)
1521	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1522	!-- Set value if not in building
1523	IF ( BTEST( wall_flags_0(kk,jm,im), 6 ) ) THEN
1524	local_pf(i,j,k) = fill_value
1525	ELSE
1526	local_pf(i,j,k) = chem_species(lsp)%conc(kk,jm,im)
1527	ENDIF
1528	ENDDO
1529	ENDDO
1530	ENDDO
1531
1532	ENDIF
1533	ELSE
1534	IF ( .NOT. mask_surface(mid) ) THEN
1535
1536	DO i = 1, mask_size_l(mid,1)
1537	DO j = 1, mask_size_l(mid,2)
1538	DO k = 1, mask_size_l(mid,3)
1539	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1540	mask_k(mid,k), &
1541	mask_j(mid,j), &
1542	mask_i(mid,i) )
1543	ENDDO
1544	ENDDO
1545	ENDDO
1546
1547	ELSE
1548	!
1549	!-- Terrain-following masked output
1550	DO i = 1, mask_size_l(mid,1)
1551	DO j = 1, mask_size_l(mid,2)
1552	!-- Get k index of the highest terraing surface
1553	im = mask_i(mid,i)
1554	jm = mask_j(mid,j)
1555	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_0(:,jm,im), 5 )), DIM = 1 ) - 1
1556	DO k = 1, mask_size_l(mid,3)
1557	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1558	!-- Set value if not in building
1559	IF ( BTEST( wall_flags_0(kk,jm,im), 6 ) ) THEN
1560	local_pf(i,j,k) = fill_value
1561	ELSE
1562	local_pf(i,j,k) = chem_species(lsp)%conc_av(kk,jm,im)
1563	ENDIF
1564	ENDDO
1565	ENDDO
1566	ENDDO
1567
1568	ENDIF
1569
1570	ENDIF
1571	found = .TRUE.
1572	EXIT
1573	ENDIF
1574	ENDDO
1575
1576	RETURN
1577
1578	END SUBROUTINE chem_data_output_mask
1579
1580
1581	!------------------------------------------------------------------------------!
1582	! Description:
1583	! ------------
1584	!> Subroutine defining appropriate grid for netcdf variables.
1585	!> It is called out from subroutine netcdf.
1586	!------------------------------------------------------------------------------!
1587	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1588
1589
1590	CHARACTER (LEN=*), INTENT(IN) :: var !<
1591	LOGICAL, INTENT(OUT) :: found !<
1592	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1593	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1594	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1595
1596	found = .TRUE.
1597
1598	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1599	grid_x = 'x'
1600	grid_y = 'y'
1601	grid_z = 'zu'
1602	ELSE
1603	found = .FALSE.
1604	grid_x = 'none'
1605	grid_y = 'none'
1606	grid_z = 'none'
1607	ENDIF
1608
1609
1610	END SUBROUTINE chem_define_netcdf_grid
1611
1612
1613	!------------------------------------------------------------------------------!
1614	! Description:
1615	! ------------
1616	!> Subroutine defining header output for chemistry model
1617	!------------------------------------------------------------------------------!
1618	SUBROUTINE chem_header( io )
1619
1620
1621	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1622	INTEGER(iwp) :: lsp !< running index for chem spcs
1623	INTEGER(iwp) :: cs_fixed
1624	CHARACTER (LEN=80) :: docsflux_chr
1625	CHARACTER (LEN=80) :: docsinit_chr
1626	!
1627	! Get name of chemical mechanism from chem_gasphase_mod
1628	CALL get_mechanism_name
1629	!
1630	!-- Write chemistry model header
1631	WRITE( io, 1 )
1632	!
1633	!-- Gasphase reaction status
1634	IF ( chem_gasphase_on ) THEN
1635	WRITE( io, 2 )
1636	ELSE
1637	WRITE( io, 3 )
1638	ENDIF
1639	!
1640	!-- Chemistry time-step
1641	WRITE ( io, 4 ) cs_time_step
1642	!
1643	!-- Emission mode info
1644	!-- At the moment the evaluation is done with both emiss_lod and mode_emis
1645	!-- but once salsa has been migrated to emiss_lod the .OR. mode_emis
1646	!-- conditions can be removed (ecc 20190513)
1647	IF ( (emiss_lod == 1) .OR. (mode_emis == 'DEFAULT') ) THEN
1648	WRITE ( io, 5 )
1649	ELSEIF ( (emiss_lod == 0) .OR. (mode_emis == 'PARAMETERIZED') ) THEN
1650	WRITE ( io, 6 )
1651	ELSEIF ( (emiss_lod == 2) .OR. (mode_emis == 'PRE-PROCESSED') ) THEN
1652	WRITE ( io, 7 )
1653	ENDIF
1654	!
1655	!-- Photolysis scheme info
1656	IF ( photolysis_scheme == "simple" ) THEN
1657	WRITE( io, 8 )
1658	ELSEIF (photolysis_scheme == "constant" ) THEN
1659	WRITE( io, 9 )
1660	ENDIF
1661	!
1662	!-- Emission flux info
1663	lsp = 1
1664	docsflux_chr ='Chemical species for surface emission flux: '
1665	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1666	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1667	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1668	WRITE ( io, 10 ) docsflux_chr
1669	docsflux_chr = ' '
1670	ENDIF
1671	lsp = lsp + 1
1672	ENDDO
1673
1674	IF ( docsflux_chr /= '' ) THEN
1675	WRITE ( io, 10 ) docsflux_chr
1676	ENDIF
1677	!
1678	!-- initializatoin of Surface and profile chemical species
1679
1680	lsp = 1
1681	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1682	DO WHILE ( cs_name(lsp) /= 'novalue' )
1683	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1684	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1685	WRITE ( io, 11 ) docsinit_chr
1686	docsinit_chr = ' '
1687	ENDIF
1688	lsp = lsp + 1
1689	ENDDO
1690
1691	IF ( docsinit_chr /= '' ) THEN
1692	WRITE ( io, 11 ) docsinit_chr
1693	ENDIF
1694
1695	IF ( nesting_chem ) WRITE( io, 12 ) nesting_chem
1696	IF ( nesting_offline_chem ) WRITE( io, 13 ) nesting_offline_chem
1697	!
1698	!-- number of variable and fix chemical species and number of reactions
1699	cs_fixed = nspec - nvar
1700
1701	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1702	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1703	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1704	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1705
1706
1707	1 FORMAT (//' Chemistry model information:'/ &
1708	' ----------------------------'/)
1709	2 FORMAT (' --> Chemical reactions are turned on')
1710	3 FORMAT (' --> Chemical reactions are turned off')
1711	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1712	5 FORMAT (' --> Emission mode = DEFAULT ')
1713	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1714	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1715	8 FORMAT (' --> Photolysis scheme used = simple ')
1716	9 FORMAT (' --> Photolysis scheme used = constant ')
1717	10 FORMAT (/' ',A)
1718	11 FORMAT (/' ',A)
1719	12 FORMAT (/' Nesting for chemistry variables: ', L1 )
1720	13 FORMAT (/' Offline nesting for chemistry variables: ', L1 )
1721	!
1722	!
1723	END SUBROUTINE chem_header
1724
1725
1726	!------------------------------------------------------------------------------!
1727	! Description:
1728	! ------------
1729	!> Subroutine initializating chemistry_model_mod specific arrays
1730	!------------------------------------------------------------------------------!
1731	SUBROUTINE chem_init_arrays
1732	!
1733	!-- Please use this place to allocate required arrays
1734
1735	END SUBROUTINE chem_init_arrays
1736
1737
1738	!------------------------------------------------------------------------------!
1739	! Description:
1740	! ------------
1741	!> Subroutine initializating chemistry_model_mod
1742	!------------------------------------------------------------------------------!
1743	SUBROUTINE chem_init
1744
1745	USE chem_emissions_mod, &
1746	ONLY: chem_emissions_init
1747
1748	USE netcdf_data_input_mod, &
1749	ONLY: init_3d
1750
1751
1752	INTEGER(iwp) :: i !< running index x dimension
1753	INTEGER(iwp) :: j !< running index y dimension
1754	INTEGER(iwp) :: n !< running index for chemical species
1755
1756
1757	IF ( debug_output ) CALL debug_message( 'chem_init', 'start' )
1758	!
1759	!-- Next statement is to avoid compiler warning about unused variables
1760	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1761	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1762	ilu_urban ) == 0 ) CONTINUE
1763
1764	IF ( emissions_anthropogenic ) CALL chem_emissions_init
1765	!
1766	!-- Chemistry variables will be initialized if availabe from dynamic
1767	!-- input file. Note, it is possible to initialize only part of the chemistry
1768	!-- variables from dynamic input.
1769	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1770	DO n = 1, nspec
1771	IF ( init_3d%from_file_chem(n) ) THEN
1772	DO i = nxlg, nxrg
1773	DO j = nysg, nyng
1774	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1775	ENDDO
1776	ENDDO
1777	ENDIF
1778	ENDDO
1779	ENDIF
1780
1781	IF ( debug_output ) CALL debug_message( 'chem_init', 'end' )
1782
1783	END SUBROUTINE chem_init
1784
1785
1786	!------------------------------------------------------------------------------!
1787	! Description:
1788	! ------------
1789	!> Subroutine initializating chemistry_model_mod
1790	!> internal workaround for chem_species dependency in chem_check_parameters
1791	!------------------------------------------------------------------------------!
1792	SUBROUTINE chem_init_internal
1793
1794	USE pegrid
1795
1796	USE netcdf_data_input_mod, &
1797	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
1798	netcdf_data_input_chemistry_data
1799
1800	!
1801	!-- Local variables
1802	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1803	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1804	INTEGER(iwp) :: lsp !< running index for chem spcs
1805	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1806
1807	IF ( emissions_anthropogenic ) THEN
1808	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
1809	ENDIF
1810	!
1811	!-- Allocate memory for chemical species
1812	ALLOCATE( chem_species(nspec) )
1813	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1814	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1815	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1816	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1817	ALLOCATE( phot_frequen(nphot) )
1818	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1819	ALLOCATE( bc_cs_t_val(nspec) )
1820	!
1821	!-- Initialize arrays
1822	spec_conc_1 (:,:,:,:) = 0.0_wp
1823	spec_conc_2 (:,:,:,:) = 0.0_wp
1824	spec_conc_3 (:,:,:,:) = 0.0_wp
1825	spec_conc_av(:,:,:,:) = 0.0_wp
1826
1827
1828	DO lsp = 1, nspec
1829	chem_species(lsp)%name = spc_names(lsp)
1830
1831	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1832	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1833	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1834	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1835
1836	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1837	chem_species(lsp)%cssws_av = 0.0_wp
1838	!
1839	!-- The following block can be useful when emission module is not applied. &
1840	!-- if emission module is applied the following block will be overwritten.
1841	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1842	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1843	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1844	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1845	chem_species(lsp)%flux_s_cs = 0.0_wp
1846	chem_species(lsp)%flux_l_cs = 0.0_wp
1847	chem_species(lsp)%diss_s_cs = 0.0_wp
1848	chem_species(lsp)%diss_l_cs = 0.0_wp
1849	!
1850	!-- Allocate memory for initial concentration profiles
1851	!-- (concentration values come from namelist)
1852	!-- (@todo (FK): Because of this, chem_init is called in palm before
1853	!-- check_parameters, since conc_pr_init is used there.
1854	!-- We have to find another solution since chem_init should
1855	!-- eventually be called from init_3d_model!!)
1856	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1857	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1858
1859	ENDDO
1860	!
1861	!-- Set control flags for decycling only at lateral boundary cores, within the
1862	!-- inner cores the decycle flag is set to .False.. Even though it does not
1863	!-- affect the setting of chemistry boundary conditions, this flag is used to
1864	!-- set advection control flags appropriately.
1865	decycle_chem_lr = MERGE( decycle_chem_lr, .FALSE., &
1866	nxl == 0 .OR. nxr == nx )
1867	decycle_chem_ns = MERGE( decycle_chem_ns, .FALSE., &
1868	nys == 0 .OR. nyn == ny )
1869	!
1870	!-- For some passive scalars decycling may be enabled. This case, the lateral
1871	!-- boundary conditions are non-cyclic for these scalars (chemical species
1872	!-- and aerosols), while the other scalars may have
1873	!-- cyclic boundary conditions. However, large gradients near the boundaries
1874	!-- may produce stationary numerical oscillations near the lateral boundaries
1875	!-- when a higher-order scheme is applied near these boundaries.
1876	!-- To get rid-off this, set-up additional flags that control the order of the
1877	!-- scalar advection scheme near the lateral boundaries for passive scalars
1878	!-- with decycling.
1879	IF ( scalar_advec == 'ws-scheme' ) THEN
1880	ALLOCATE( cs_advc_flags_s(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
1881	!
1882	!-- In case of decyling, set Neumann boundary conditions for wall_flags_0
1883	!-- bit 31 instead of cyclic boundary conditions.
1884	!-- Bit 31 is used to identify extended degradation zones (please see
1885	!-- following comment).
1886	!-- Note, since several also other modules like Salsa or other future
1887	!-- one may access this bit but may have other boundary conditions, the
1888	!-- original value of wall_flags_0 bit 31 must not be modified. Hence,
1889	!-- store the boundary conditions directly on cs_advc_flags_s.
1890	!-- cs_advc_flags_s will be later overwritten in ws_init_flags_scalar and
1891	!-- bit 31 won't be used to control the numerical order.
1892	!-- Initialize with flag 31 only.
1893	cs_advc_flags_s = 0
1894	cs_advc_flags_s = MERGE( IBSET( cs_advc_flags_s, 31 ), 0, &
1895	BTEST( wall_flags_0, 31 ) )
1896
1897	IF ( decycle_chem_ns ) THEN
1898	IF ( nys == 0 ) THEN
1899	DO i = 1, nbgp
1900	cs_advc_flags_s(:,nys-i,:) = MERGE( &
1901	IBSET( cs_advc_flags_s(:,nys,:), 31 ), &
1902	IBCLR( cs_advc_flags_s(:,nys,:), 31 ), &
1903	BTEST( cs_advc_flags_s(:,nys,:), 31 ) &
1904	)
1905	ENDDO
1906	ENDIF
1907	IF ( nyn == ny ) THEN
1908	DO i = 1, nbgp
1909	cs_advc_flags_s(:,nyn+i,:) = MERGE( &
1910	IBSET( cs_advc_flags_s(:,nyn,:), 31 ), &
1911	IBCLR( cs_advc_flags_s(:,nyn,:), 31 ), &
1912	BTEST( cs_advc_flags_s(:,nyn,:), 31 ) &
1913	)
1914	ENDDO
1915	ENDIF
1916	ENDIF
1917	IF ( decycle_chem_lr ) THEN
1918	IF ( nxl == 0 ) THEN
1919	DO i = 1, nbgp
1920	cs_advc_flags_s(:,:,nxl-i) = MERGE( &
1921	IBSET( cs_advc_flags_s(:,:,nxl), 31 ), &
1922	IBCLR( cs_advc_flags_s(:,:,nxl), 31 ), &
1923	BTEST( cs_advc_flags_s(:,:,nxl), 31 ) &
1924	)
1925	ENDDO
1926	ENDIF
1927	IF ( nxr == nx ) THEN
1928	DO i = 1, nbgp
1929	cs_advc_flags_s(:,:,nxr+i) = MERGE( &
1930	IBSET( cs_advc_flags_s(:,:,nxr), 31 ), &
1931	IBCLR( cs_advc_flags_s(:,:,nxr), 31 ), &
1932	BTEST( cs_advc_flags_s(:,:,nxr), 31 ) &
1933	)
1934	ENDDO
1935	ENDIF
1936	ENDIF
1937	!
1938	!-- To initialize advection flags appropriately, pass the boundary flags.
1939	!-- The last argument indicates that a passive scalar is treated, where
1940	!-- the horizontal advection terms are degraded already 2 grid points before
1941	!-- the lateral boundary to avoid stationary oscillations at large-gradients.
1942	!-- Also, extended degradation zones are applied, where horizontal advection of
1943	!-- passive scalars is discretized by first-order scheme at all grid points
1944	!-- that in the vicinity of buildings (<= 3 grid points). Even though no
1945	!-- building is within the numerical stencil, first-order scheme is used.
1946	!-- At fourth and fifth grid point the order of the horizontal advection scheme
1947	!-- is successively upgraded.
1948	!-- These extended degradation zones are used to avoid stationary numerical
1949	!-- oscillations, which are responsible for high concentration maxima that may
1950	!-- appear under shear-free stable conditions.
1951	CALL ws_init_flags_scalar( &
1952	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
1953	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
1954	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
1955	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns, &
1956	cs_advc_flags_s, .TRUE. )
1957	ENDIF
1958	!
1959	!-- Initial concentration of profiles is prescribed by parameters cs_profile
1960	!-- and cs_heights in the namelist &chemistry_parameters
1961
1962	CALL chem_init_profiles
1963	!
1964	!-- In case there is dynamic input file, create a list of names for chemistry
1965	!-- initial input files. Also, initialize array that indicates whether the
1966	!-- respective variable is on file or not.
1967	IF ( input_pids_dynamic ) THEN
1968	ALLOCATE( init_3d%var_names_chem(1:nspec) )
1969	ALLOCATE( init_3d%from_file_chem(1:nspec) )
1970	init_3d%from_file_chem(:) = .FALSE.
1971
1972	DO lsp = 1, nspec
1973	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
1974	ENDDO
1975	ENDIF
1976	!
1977	!-- Initialize model variables
1978	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
1979	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
1980	!
1981	!-- First model run of a possible job queue.
1982	!-- Initial profiles of the variables must be computed.
1983	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
1984	!
1985	!-- Transfer initial profiles to the arrays of the 3D model
1986	DO lsp = 1, nspec
1987	DO i = nxlg, nxrg
1988	DO j = nysg, nyng
1989	DO lpr_lev = 1, nz + 1
1990	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
1991	ENDDO
1992	ENDDO
1993	ENDDO
1994	ENDDO
1995
1996	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
1997	THEN
1998
1999	DO lsp = 1, nspec
2000	DO i = nxlg, nxrg
2001	DO j = nysg, nyng
2002	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
2003	ENDDO
2004	ENDDO
2005	ENDDO
2006
2007	ENDIF
2008	!
2009	!-- If required, change the surface chem spcs at the start of the 3D run
2010	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
2011	DO lsp = 1, nspec
2012	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
2013	cs_surface_initial_change(lsp)
2014	ENDDO
2015	ENDIF
2016
2017	ENDIF
2018	!
2019	!-- Initiale old and new time levels. Note, this has to be done also in restart runs
2020	DO lsp = 1, nvar
2021	chem_species(lsp)%tconc_m = 0.0_wp
2022	chem_species(lsp)%conc_p = chem_species(lsp)%conc
2023	ENDDO
2024
2025	DO lsp = 1, nphot
2026	phot_frequen(lsp)%name = phot_names(lsp)
2027	!
2028	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2029	!-- IF( myid == 0 ) THEN
2030	!-- WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM( phot_names(lsp) )
2031	!-- ENDIF
2032	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
2033	ENDDO
2034
2035	! CALL photolysis_init ! probably also required for restart
2036
2037	RETURN
2038
2039	END SUBROUTINE chem_init_internal
2040
2041
2042	!------------------------------------------------------------------------------!
2043	! Description:
2044	! ------------
2045	!> Subroutine defining initial vertical profiles of chemical species (given by
2046	!> namelist parameters chem_profiles and chem_heights) --> which should work
2047	!> analogue to parameters u_profile, v_profile and uv_heights)
2048	!------------------------------------------------------------------------------!
2049	SUBROUTINE chem_init_profiles
2050
2051	USE chem_modules
2052
2053	!
2054	!-- Local variables
2055	INTEGER :: lsp !< running index for number of species in derived data type species_def
2056	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
2057	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
2058	INTEGER :: npr_lev !< the next available profile lev
2059	!
2060	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
2061	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
2062	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
2063	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
2064	!-- "cs_surface".
2065	! IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
2066	lsp_usr = 1
2067	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
2068	DO lsp = 1, nspec !
2069	!
2070	!-- create initial profile (conc_pr_init) for each chemical species
2071	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
2072	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
2073	!
2074	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
2075	DO lpr_lev = 0, nzt+1
2076	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
2077	ENDDO
2078	ELSE
2079	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2080	message_string = 'The surface value of cs_heights must be 0.0'
2081	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2082	ENDIF
2083
2084	use_prescribed_profile_data = .TRUE.
2085
2086	npr_lev = 1
2087	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2088	DO lpr_lev = 1, nz+1
2089	IF ( npr_lev < 100 ) THEN
2090	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2091	npr_lev = npr_lev + 1
2092	IF ( npr_lev == 100 ) THEN
2093	message_string = 'number of chem spcs exceeding the limit'
2094	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2095	EXIT
2096	ENDIF
2097	ENDDO
2098	ENDIF
2099	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr,npr_lev+1) /= 9999999.9_wp ) THEN
2100	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2101	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2102	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
2103	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2104	ELSE
2105	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2106	ENDIF
2107	ENDDO
2108	ENDIF
2109	!
2110	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2111	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
2112	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2113	ENDIF
2114
2115	ENDDO
2116
2117	lsp_usr = lsp_usr + 1
2118	ENDDO
2119	! ENDIF
2120
2121	END SUBROUTINE chem_init_profiles
2122
2123
2124	!------------------------------------------------------------------------------!
2125	! Description:
2126	! ------------
2127	!> Subroutine to integrate chemical species in the given chemical mechanism
2128	!------------------------------------------------------------------------------!
2129	SUBROUTINE chem_integrate_ij( i, j )
2130
2131	USE statistics, &
2132	ONLY: weight_pres
2133
2134	USE control_parameters, &
2135	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2136
2137
2138	INTEGER,INTENT(IN) :: i
2139	INTEGER,INTENT(IN) :: j
2140	!
2141	!-- local variables
2142	INTEGER(iwp) :: lsp !< running index for chem spcs.
2143	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2144	INTEGER, DIMENSION(20) :: istatus
2145	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2146	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2147	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2148	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2149	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2150	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2151	!< molecules cm^{-3} and ppm
2152
2153	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2154	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2155
2156	REAL(wp) :: conv !< conversion factor
2157	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2158	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2159	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2160	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2161	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2162	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2163	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2164	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2165
2166	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2167
2168	REAL(kind=wp) :: dt_chem
2169	!
2170	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2171	IF (chem_gasphase_on) THEN
2172	nacc = 0
2173	nrej = 0
2174
2175	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2176	!
2177	!-- convert ppm to molecules/cm**3
2178	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp *
2179	!-- hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2180	conv = ppm2fr * xna / vmolcm
2181	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2182	tmp_fact_i = 1.0_wp/tmp_fact
2183
2184	IF ( humidity ) THEN
2185	IF ( bulk_cloud_model ) THEN
2186	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2187	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2188	ELSE
2189	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2190	ENDIF
2191	ELSE
2192	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if water vapor is not computed
2193	ENDIF
2194
2195	DO lsp = 1,nspec
2196	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2197	ENDDO
2198
2199	DO lph = 1,nphot
2200	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2201	ENDDO
2202	!
2203	!-- Compute length of time step
2204	IF ( call_chem_at_all_substeps ) THEN
2205	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2206	ELSE
2207	dt_chem = dt_3d
2208	ENDIF
2209
2210	cs_time_step = dt_chem
2211
2212	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
2213	IF( time_since_reference_point <= 2*dt_3d) THEN
2214	rcntrl_local = 0
2215	ELSE
2216	rcntrl_local = rcntrl
2217	ENDIF
2218	ELSE
2219	rcntrl_local = 0
2220	END IF
2221
2222	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2223	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2224
2225	DO lsp = 1,nspec
2226	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2227	ENDDO
2228
2229
2230	ENDIF
2231
2232	RETURN
2233	END SUBROUTINE chem_integrate_ij
2234
2235
2236	!------------------------------------------------------------------------------!
2237	! Description:
2238	! ------------
2239	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2240	!------------------------------------------------------------------------------!
2241	SUBROUTINE chem_parin
2242
2243	USE chem_modules
2244	USE control_parameters
2245
2246	USE pegrid
2247	USE statistics
2248
2249
2250	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2251
2252	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2253	INTEGER(iwp) :: i !<
2254	INTEGER(iwp) :: max_pr_cs_tmp !<
2255
2256
2257	NAMELIST /chemistry_parameters/ bc_cs_b, &
2258	bc_cs_t, &
2259	call_chem_at_all_substeps, &
2260	chem_debug0, &
2261	chem_debug1, &
2262	chem_debug2, &
2263	chem_gasphase_on, &
2264	chem_mechanism, &
2265	cs_heights, &
2266	cs_name, &
2267	cs_profile, &
2268	cs_surface, &
2269	cs_surface_initial_change, &
2270	cs_vertical_gradient_level, &
2271	daytype_mdh, &
2272	decycle_chem_lr, &
2273	decycle_chem_ns, &
2274	decycle_method, &
2275	deposition_dry, &
2276	emissions_anthropogenic, &
2277	emiss_lod, &
2278	emiss_factor_main, &
2279	emiss_factor_side, &
2280	icntrl, &
2281	main_street_id, &
2282	max_street_id, &
2283	mode_emis, &
2284	my_steps, &
2285	nesting_chem, &
2286	nesting_offline_chem, &
2287	rcntrl, &
2288	side_street_id, &
2289	photolysis_scheme, &
2290	wall_csflux, &
2291	cs_vertical_gradient, &
2292	top_csflux, &
2293	surface_csflux, &
2294	surface_csflux_name, &
2295	time_fac_type
2296	!
2297	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2298	!-- so this way we could prescribe a specific flux value for each species
2299	!> chemistry_parameters for initial profiles
2300	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2301	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2302	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2303	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2304	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2305	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2306	!
2307	!-- Read chem namelist
2308
2309	CHARACTER(LEN=8) :: solver_type
2310
2311	icntrl = 0
2312	rcntrl = 0.0_wp
2313	my_steps = 0.0_wp
2314	photolysis_scheme = 'simple'
2315	atol = 1.0_wp
2316	rtol = 0.01_wp
2317	!
2318	!-- Try to find chemistry package
2319	REWIND ( 11 )
2320	line = ' '
2321	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2322	READ ( 11, '(A)', END=20 ) line
2323	ENDDO
2324	BACKSPACE ( 11 )
2325	!
2326	!-- Read chemistry namelist
2327	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2328	!
2329	!-- Enable chemistry model
2330	air_chemistry = .TRUE.
2331	GOTO 20
2332
2333	10 BACKSPACE( 11 )
2334	READ( 11 , '(A)') line
2335	CALL parin_fail_message( 'chemistry_parameters', line )
2336
2337	20 CONTINUE
2338
2339	!
2340	!-- synchronize emiss_lod and mod_emis only if emissions_anthropogenic
2341	!-- is activated in the namelist. Otherwise their values are "don't care"
2342	IF ( emissions_anthropogenic ) THEN
2343	!
2344	!-- check for emission mode for chem species
2345
2346	IF ( emiss_lod < 0 ) THEN !- if LOD not defined in namelist
2347	IF ( ( mode_emis /= 'PARAMETERIZED' ) .AND. &
2348	( mode_emis /= 'DEFAULT' ) .AND. &
2349	( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2350	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2351	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2352	ENDIF
2353	ELSE
2354	IF ( ( emiss_lod /= 0 ) .AND. &
2355	( emiss_lod /= 1 ) .AND. &
2356	( emiss_lod /= 2 ) ) THEN
2357	message_string = 'Invalid value for emiss_lod (0, 1, or 2)'
2358	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2359	ENDIF
2360	ENDIF
2361
2362	!
2363	! for reference (ecc)
2364	! IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2365	! message_string = 'Incorrect mode_emiss option select. Please check spelling'
2366	! CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2367	! ENDIF
2368
2369	!
2370	!-- conflict resolution for emiss_lod and mode_emis
2371	!-- 1) if emiss_lod is defined, have mode_emis assume same setting as emiss_lod
2372	!-- 2) if emiss_lod it not defined, have emiss_lod assuem same setting as mode_emis
2373	!-- this check is in place to retain backward compatibility with salsa until the
2374	!-- code is migrated completed to emiss_lod
2375	!-- note that
2376
2377	IF ( emiss_lod >= 0 ) THEN
2378
2379	SELECT CASE ( emiss_lod )
2380	CASE (0) !- parameterized mode
2381	mode_emis = 'PARAMETERIZED'
2382	CASE (1) !- default mode
2383	mode_emis = 'DEFAULT'
2384	CASE (2) !- preprocessed mode
2385	mode_emis = 'PRE-PROCESSED'
2386	END SELECT
2387
2388	message_string = 'Synchronizing mode_emis to defined emiss_lod' // &
2389	CHAR(10) // ' ' // &
2390	'NOTE - mode_emis will be depreciated in future releases' // &
2391	CHAR(10) // ' ' // &
2392	'please use emiss_lod to define emission mode'
2393
2394	CALL message ( 'parin_chem', 'CM0463', 0, 0, 0, 6, 0 )
2395
2396	ELSE ! if emiss_lod is not set
2397
2398	SELECT CASE ( mode_emis )
2399	CASE ('PARAMETERIZED')
2400	emiss_lod = 0
2401	CASE ('DEFAULT')
2402	emiss_lod = 1
2403	CASE ('PRE-PROCESSED')
2404	emiss_lod = 2
2405	END SELECT
2406
2407	message_string = 'emiss_lod undefined. Using existing mod_emiss setting' // &
2408	CHAR(10) // ' ' // &
2409	'NOTE - mode_emis will be depreciated in future releases' // &
2410	CHAR(10) // ' ' // &
2411	' please use emiss_lod to define emission mode'
2412
2413	CALL message ( 'parin_chem', 'CM0464', 0, 0, 0, 6, 0 )
2414	ENDIF
2415
2416	ENDIF ! if emissions_anthropengic
2417
2418	t_steps = my_steps
2419	!
2420	!-- Determine the number of user-defined profiles and append them to the
2421	!-- standard data output (data_output_pr)
2422	max_pr_cs_tmp = 0
2423	i = 1
2424
2425	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2426	IF ( TRIM( data_output_pr(i)(1:3) ) == 'kc_' ) THEN
2427	max_pr_cs_tmp = max_pr_cs_tmp+1
2428	ENDIF
2429	i = i +1
2430	ENDDO
2431
2432	IF ( max_pr_cs_tmp > 0 ) THEN
2433	cs_pr_namelist_found = .TRUE.
2434	max_pr_cs = max_pr_cs_tmp
2435	ENDIF
2436
2437	! Set Solver Type
2438	IF(icntrl(3) == 0) THEN
2439	solver_type = 'rodas3' !Default
2440	ELSE IF(icntrl(3) == 1) THEN
2441	solver_type = 'ros2'
2442	ELSE IF(icntrl(3) == 2) THEN
2443	solver_type = 'ros3'
2444	ELSE IF(icntrl(3) == 3) THEN
2445	solver_type = 'ro4'
2446	ELSE IF(icntrl(3) == 4) THEN
2447	solver_type = 'rodas3'
2448	ELSE IF(icntrl(3) == 5) THEN
2449	solver_type = 'rodas4'
2450	ELSE IF(icntrl(3) == 6) THEN
2451	solver_type = 'Rang3'
2452	ELSE
2453	message_string = 'illegal solver type'
2454	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2455	END IF
2456
2457	!
2458	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2459	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM( solver_type )
2460	!kk Has to be changed to right calling sequence
2461	! IF(myid == 0) THEN
2462	! write(9,*) ' '
2463	! write(9,*) 'kpp setup '
2464	! write(9,*) ' '
2465	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM( solver_type )
2466	! write(9,*) ' '
2467	! write(9,*) ' Hstart = ',rcntrl(3)
2468	! write(9,*) ' FacMin = ',rcntrl(4)
2469	! write(9,*) ' FacMax = ',rcntrl(5)
2470	! write(9,*) ' '
2471	! IF(vl_dim > 1) THEN
2472	! write(9,*) ' Vector mode vektor length = ',vl_dim
2473	! ELSE
2474	! write(9,*) ' Scalar mode'
2475	! ENDIF
2476	! write(9,*) ' '
2477	! END IF
2478
2479	RETURN
2480
2481	END SUBROUTINE chem_parin
2482
2483
2484	!------------------------------------------------------------------------------!
2485	! Description:
2486	! ------------
2487	!> Call for all grid points
2488	!------------------------------------------------------------------------------!
2489	SUBROUTINE chem_actions( location )
2490
2491
2492	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2493
2494	SELECT CASE ( location )
2495
2496	CASE ( 'before_prognostic_equations' )
2497	!
2498	!-- Chemical reactions and deposition
2499	IF ( chem_gasphase_on ) THEN
2500	!
2501	!-- If required, calculate photolysis frequencies -
2502	!-- UNFINISHED: Why not before the intermediate timestep loop?
2503	IF ( intermediate_timestep_count == 1 ) THEN
2504	CALL photolysis_control
2505	ENDIF
2506
2507	ENDIF
2508
2509	CASE DEFAULT
2510	CONTINUE
2511
2512	END SELECT
2513
2514	END SUBROUTINE chem_actions
2515
2516
2517	!------------------------------------------------------------------------------!
2518	! Description:
2519	! ------------
2520	!> Call for grid points i,j
2521	!------------------------------------------------------------------------------!
2522
2523	SUBROUTINE chem_actions_ij( i, j, location )
2524
2525
2526	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2527	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2528	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2529	INTEGER(iwp) :: dummy !< call location string
2530
2531	IF ( air_chemistry ) dummy = i + j
2532
2533	SELECT CASE ( location )
2534
2535	CASE DEFAULT
2536	CONTINUE
2537
2538	END SELECT
2539
2540
2541	END SUBROUTINE chem_actions_ij
2542
2543
2544	!------------------------------------------------------------------------------!
2545	! Description:
2546	! ------------
2547	!> Call for all grid points
2548	!------------------------------------------------------------------------------!
2549	SUBROUTINE chem_non_advective_processes()
2550
2551
2552	INTEGER(iwp) :: i !<
2553	INTEGER(iwp) :: j !<
2554
2555	!
2556	!-- Calculation of chemical reactions and deposition.
2557
2558
2559	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2560
2561	IF ( chem_gasphase_on ) THEN
2562	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2563	!$OMP PARALLEL PRIVATE (i,j)
2564	!$OMP DO schedule(static,1)
2565	DO i = nxl, nxr
2566	DO j = nys, nyn
2567	CALL chem_integrate( i, j )
2568	ENDDO
2569	ENDDO
2570	!$OMP END PARALLEL
2571	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2572	ENDIF
2573
2574	IF ( deposition_dry ) THEN
2575	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2576	DO i = nxl, nxr
2577	DO j = nys, nyn
2578	CALL chem_depo( i, j )
2579	ENDDO
2580	ENDDO
2581	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2582	ENDIF
2583
2584	ENDIF
2585
2586
2587
2588	END SUBROUTINE chem_non_advective_processes
2589
2590
2591	!------------------------------------------------------------------------------!
2592	! Description:
2593	! ------------
2594	!> Call for grid points i,j
2595	!------------------------------------------------------------------------------!
2596	SUBROUTINE chem_non_advective_processes_ij( i, j )
2597
2598
2599	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2600	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2601
2602	!
2603	!-- Calculation of chemical reactions and deposition.
2604
2605
2606	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2607
2608	IF ( chem_gasphase_on ) THEN
2609	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2610	CALL chem_integrate( i, j )
2611	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2612	ENDIF
2613
2614	IF ( deposition_dry ) THEN
2615	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2616	CALL chem_depo( i, j )
2617	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2618	ENDIF
2619
2620	ENDIF
2621
2622
2623
2624	END SUBROUTINE chem_non_advective_processes_ij
2625
2626	!------------------------------------------------------------------------------!
2627	! Description:
2628	! ------------
2629	!> routine for exchange horiz of chemical quantities
2630	!------------------------------------------------------------------------------!
2631	SUBROUTINE chem_exchange_horiz_bounds
2632
2633	INTEGER(iwp) :: lsp !<
2634	INTEGER(iwp) :: lsp_usr !<
2635
2636	!
2637	!-- Loop over chemical species
2638	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'start' )
2639	DO lsp = 1, nvar
2640	CALL exchange_horiz( chem_species(lsp)%conc, nbgp )
2641	lsp_usr = 1
2642	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' )
2643	IF ( TRIM(chem_species(lsp)%name) == TRIM(cs_name(lsp_usr)) ) THEN
2644	!
2645	!-- As chem_exchange_horiz_bounds is called at the beginning
2646	!-- of prognostic_equations, boundary conditions are set on
2647	!-- %conc.
2648	CALL chem_boundary_conds( chem_species(lsp)%conc, &
2649	chem_species(lsp)%conc_pr_init )
2650
2651	ENDIF
2652	lsp_usr = lsp_usr + 1
2653	ENDDO
2654
2655
2656	ENDDO
2657	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'stop' )
2658
2659
2660	END SUBROUTINE chem_exchange_horiz_bounds
2661
2662
2663	!------------------------------------------------------------------------------!
2664	! Description:
2665	! ------------
2666	!> Subroutine calculating prognostic equations for chemical species
2667	!> (vector-optimized).
2668	!> Routine is called separately for each chemical species over a loop from
2669	!> prognostic_equations.
2670	!------------------------------------------------------------------------------!
2671	SUBROUTINE chem_prognostic_equations()
2672
2673
2674	INTEGER :: i !< running index
2675	INTEGER :: j !< running index
2676	INTEGER :: k !< running index
2677
2678	INTEGER(iwp) :: ilsp !<
2679
2680
2681	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'start' )
2682
2683	DO ilsp = 1, nvar
2684	!
2685	!-- Tendency terms for chemical species
2686	tend = 0.0_wp
2687	!
2688	!-- Advection terms
2689	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2690	IF ( ws_scheme_sca ) THEN
2691	CALL advec_s_ws( cs_advc_flags_s, chem_species(ilsp)%conc, 'kc', &
2692	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
2693	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
2694	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
2695	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns )
2696	ELSE
2697	CALL advec_s_pw( chem_species(ilsp)%conc )
2698	ENDIF
2699	ELSE
2700	CALL advec_s_up( chem_species(ilsp)%conc )
2701	ENDIF
2702	!
2703	!-- Diffusion terms (the last three arguments are zero)
2704	CALL diffusion_s( chem_species(ilsp)%conc, &
2705	surf_def_h(0)%cssws(ilsp,:), &
2706	surf_def_h(1)%cssws(ilsp,:), &
2707	surf_def_h(2)%cssws(ilsp,:), &
2708	surf_lsm_h%cssws(ilsp,:), &
2709	surf_usm_h%cssws(ilsp,:), &
2710	surf_def_v(0)%cssws(ilsp,:), &
2711	surf_def_v(1)%cssws(ilsp,:), &
2712	surf_def_v(2)%cssws(ilsp,:), &
2713	surf_def_v(3)%cssws(ilsp,:), &
2714	surf_lsm_v(0)%cssws(ilsp,:), &
2715	surf_lsm_v(1)%cssws(ilsp,:), &
2716	surf_lsm_v(2)%cssws(ilsp,:), &
2717	surf_lsm_v(3)%cssws(ilsp,:), &
2718	surf_usm_v(0)%cssws(ilsp,:), &
2719	surf_usm_v(1)%cssws(ilsp,:), &
2720	surf_usm_v(2)%cssws(ilsp,:), &
2721	surf_usm_v(3)%cssws(ilsp,:) )
2722	!
2723	!-- Prognostic equation for chemical species
2724	DO i = nxl, nxr
2725	DO j = nys, nyn
2726	DO k = nzb+1, nzt
2727	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) &
2728	+ ( dt_3d * &
2729	( tsc(2) * tend(k,j,i) &
2730	+ tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) &
2731	) &
2732	- tsc(5) * rdf_sc(k) &
2733	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2734	) &
2735	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
2736
2737	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2738	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i)
2739	ENDIF
2740	ENDDO
2741	ENDDO
2742	ENDDO
2743	!
2744	!-- Calculate tendencies for the next Runge-Kutta step
2745	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2746	IF ( intermediate_timestep_count == 1 ) THEN
2747	DO i = nxl, nxr
2748	DO j = nys, nyn
2749	DO k = nzb+1, nzt
2750	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2751	ENDDO
2752	ENDDO
2753	ENDDO
2754	ELSEIF ( intermediate_timestep_count < &
2755	intermediate_timestep_count_max ) THEN
2756	DO i = nxl, nxr
2757	DO j = nys, nyn
2758	DO k = nzb+1, nzt
2759	chem_species(ilsp)%tconc_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2760	+ 5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2761	ENDDO
2762	ENDDO
2763	ENDDO
2764	ENDIF
2765	ENDIF
2766
2767	ENDDO
2768
2769	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'stop' )
2770
2771	END SUBROUTINE chem_prognostic_equations
2772
2773
2774	!------------------------------------------------------------------------------!
2775	! Description:
2776	! ------------
2777	!> Subroutine calculating prognostic equations for chemical species
2778	!> (cache-optimized).
2779	!> Routine is called separately for each chemical species over a loop from
2780	!> prognostic_equations.
2781	!------------------------------------------------------------------------------!
2782	SUBROUTINE chem_prognostic_equations_ij( i, j, i_omp_start, tn )
2783
2784
2785	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn
2786	INTEGER(iwp) :: ilsp
2787	!
2788	!-- local variables
2789
2790	INTEGER :: k
2791
2792	DO ilsp = 1, nvar
2793	!
2794	!-- Tendency-terms for chem spcs.
2795	tend(:,j,i) = 0.0_wp
2796	!
2797	!-- Advection terms
2798	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2799	IF ( ws_scheme_sca ) THEN
2800	CALL advec_s_ws( cs_advc_flags_s, &
2801	i, &
2802	j, &
2803	chem_species(ilsp)%conc, &
2804	'kc', &
2805	chem_species(ilsp)%flux_s_cs, &
2806	chem_species(ilsp)%diss_s_cs, &
2807	chem_species(ilsp)%flux_l_cs, &
2808	chem_species(ilsp)%diss_l_cs, &
2809	i_omp_start, &
2810	tn, &
2811	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
2812	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
2813	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
2814	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns, &
2815	monotonic_limiter_z )
2816	ELSE
2817	CALL advec_s_pw( i, j, chem_species(ilsp)%conc )
2818	ENDIF
2819	ELSE
2820	CALL advec_s_up( i, j, chem_species(ilsp)%conc )
2821	ENDIF
2822	!
2823	!-- Diffusion terms (the last three arguments are zero)
2824
2825	CALL diffusion_s( i, j, chem_species(ilsp)%conc, &
2826	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2827	surf_def_h(2)%cssws(ilsp,:), &
2828	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2829	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2830	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2831	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2832	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2833	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2834	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2835	!
2836	!-- Prognostic equation for chem spcs
2837	DO k = nzb+1, nzt
2838	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) + ( dt_3d * &
2839	( tsc(2) * tend(k,j,i) + &
2840	tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) ) &
2841	- tsc(5) * rdf_sc(k) &
2842	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2843	) &
2844	* MERGE( 1.0_wp, 0.0_wp, &
2845	BTEST( wall_flags_0(k,j,i), 0 ) &
2846	)
2847
2848	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2849	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i) !FKS6
2850	ENDIF
2851	ENDDO
2852	!
2853	!-- Calculate tendencies for the next Runge-Kutta step
2854	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2855	IF ( intermediate_timestep_count == 1 ) THEN
2856	DO k = nzb+1, nzt
2857	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2858	ENDDO
2859	ELSEIF ( intermediate_timestep_count < &
2860	intermediate_timestep_count_max ) THEN
2861	DO k = nzb+1, nzt
2862	chem_species(ilsp)%tconc_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2863	5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2864	ENDDO
2865	ENDIF
2866	ENDIF
2867
2868	ENDDO
2869
2870	END SUBROUTINE chem_prognostic_equations_ij
2871
2872
2873	!------------------------------------------------------------------------------!
2874	! Description:
2875	! ------------
2876	!> Subroutine to read restart data of chemical species
2877	!------------------------------------------------------------------------------!
2878	SUBROUTINE chem_rrd_local( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2879	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2880	nys_on_file, tmp_3d, found )
2881
2882	USE control_parameters
2883
2884
2885	CHARACTER (LEN=20) :: spc_name_av !<
2886
2887	INTEGER(iwp) :: lsp !<
2888	INTEGER(iwp) :: k !<
2889	INTEGER(iwp) :: nxlc !<
2890	INTEGER(iwp) :: nxlf !<
2891	INTEGER(iwp) :: nxl_on_file !<
2892	INTEGER(iwp) :: nxrc !<
2893	INTEGER(iwp) :: nxrf !<
2894	INTEGER(iwp) :: nxr_on_file !<
2895	INTEGER(iwp) :: nync !<
2896	INTEGER(iwp) :: nynf !<
2897	INTEGER(iwp) :: nyn_on_file !<
2898	INTEGER(iwp) :: nysc !<
2899	INTEGER(iwp) :: nysf !<
2900	INTEGER(iwp) :: nys_on_file !<
2901
2902	LOGICAL, INTENT(OUT) :: found
2903
2904	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
2905
2906
2907	found = .FALSE.
2908
2909
2910	IF ( ALLOCATED(chem_species) ) THEN
2911
2912	DO lsp = 1, nspec
2913
2914	!< for time-averaged chemical conc.
2915	spc_name_av = TRIM( chem_species(lsp)%name )//'_av'
2916
2917	IF ( restart_string(1:length) == TRIM( chem_species(lsp)%name) ) &
2918	THEN
2919	!< read data into tmp_3d
2920	IF ( k == 1 ) READ ( 13 ) tmp_3d
2921	!< fill ..%conc in the restart run
2922	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
2923	nxlc-nbgp:nxrc+nbgp) = &
2924	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2925	found = .TRUE.
2926	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
2927	IF ( k == 1 ) READ ( 13 ) tmp_3d
2928	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
2929	nxlc-nbgp:nxrc+nbgp) = &
2930	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2931	found = .TRUE.
2932	ENDIF
2933
2934	ENDDO
2935
2936	ENDIF
2937
2938
2939	END SUBROUTINE chem_rrd_local
2940
2941
2942	!-------------------------------------------------------------------------------!
2943	!> Description:
2944	!> Calculation of horizontally averaged profiles
2945	!> This routine is called for every statistic region (sr) defined by the user,
2946	!> but at least for the region "total domain" (sr=0).
2947	!> quantities.
2948	!-------------------------------------------------------------------------------!
2949	SUBROUTINE chem_statistics( mode, sr, tn )
2950
2951
2952	USE arrays_3d
2953
2954	USE statistics
2955
2956
2957	CHARACTER (LEN=*) :: mode !<
2958
2959	INTEGER(iwp) :: i !< running index on x-axis
2960	INTEGER(iwp) :: j !< running index on y-axis
2961	INTEGER(iwp) :: k !< vertical index counter
2962	INTEGER(iwp) :: sr !< statistical region
2963	INTEGER(iwp) :: tn !< thread number
2964	INTEGER(iwp) :: lpr !< running index chem spcs
2965
2966	IF ( mode == 'profiles' ) THEN
2967	!
2968	!
2969	!-- Sample on how to calculate horizontally averaged profiles of user-
2970	!-- defined quantities. Each quantity is identified by the index
2971	!-- "pr_palm+#" where "#" is an integer starting from 1. These
2972	!-- user-profile-numbers must also be assigned to the respective strings
2973	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
2974	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
2975	!-- wpt), dim-4 = statistical region.
2976
2977	!$OMP DO
2978	DO i = nxl, nxr
2979	DO j = nys, nyn
2980	DO k = nzb, nzt+1
2981	DO lpr = 1, cs_pr_count
2982
2983	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
2984	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
2985	rmask(j,i,sr) * &
2986	MERGE( 1.0_wp, 0.0_wp, &
2987	BTEST( wall_flags_0(k,j,i), 22 ) )
2988	ENDDO
2989	ENDDO
2990	ENDDO
2991	ENDDO
2992	ELSEIF ( mode == 'time_series' ) THEN
2993	! @todo
2994	ENDIF
2995
2996	END SUBROUTINE chem_statistics
2997
2998
2999	!------------------------------------------------------------------------------!
3000	! Description:
3001	! ------------
3002	!> Subroutine for swapping of timelevels for chemical species
3003	!> called out from subroutine swap_timelevel
3004	!------------------------------------------------------------------------------!
3005
3006
3007	SUBROUTINE chem_swap_timelevel( level )
3008
3009
3010	INTEGER(iwp), INTENT(IN) :: level
3011	!
3012	!-- local variables
3013	INTEGER(iwp) :: lsp
3014
3015
3016	IF ( level == 0 ) THEN
3017	DO lsp=1, nvar
3018	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3019	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3020	ENDDO
3021	ELSE
3022	DO lsp=1, nvar
3023	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3024	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3025	ENDDO
3026	ENDIF
3027
3028	RETURN
3029	END SUBROUTINE chem_swap_timelevel
3030
3031
3032	!------------------------------------------------------------------------------!
3033	! Description:
3034	! ------------
3035	!> Subroutine to write restart data for chemistry model
3036	!------------------------------------------------------------------------------!
3037	SUBROUTINE chem_wrd_local
3038
3039
3040	INTEGER(iwp) :: lsp !< running index for chem spcs.
3041
3042	DO lsp = 1, nspec
3043	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
3044	WRITE ( 14 ) chem_species(lsp)%conc
3045	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
3046	WRITE ( 14 ) chem_species(lsp)%conc_av
3047	ENDDO
3048
3049	END SUBROUTINE chem_wrd_local
3050
3051
3052	!-------------------------------------------------------------------------------!
3053	! Description:
3054	! ------------
3055	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
3056	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
3057	!> considered. The deposition of particles is derived following Zhang et al.,
3058	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
3059	!>
3060	!> @TODO: Consider deposition on vertical surfaces
3061	!> @TODO: Consider overlaying horizontal surfaces
3062	!> @TODO: Consider resolved vegetation
3063	!> @TODO: Check error messages
3064	!-------------------------------------------------------------------------------!
3065	SUBROUTINE chem_depo( i, j )
3066
3067	USE control_parameters, &
3068	ONLY: dt_3d, intermediate_timestep_count, latitude, &
3069	time_since_reference_point
3070
3071	USE arrays_3d, &
3072	ONLY: dzw, rho_air_zw
3073
3074	USE palm_date_time_mod, &
3075	ONLY: get_date_time
3076
3077	USE surface_mod, &
3078	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
3079	surf_type, surf_usm_h
3080
3081	USE radiation_model_mod, &
3082	ONLY: cos_zenith
3083
3084
3085	INTEGER(iwp) :: day_of_year !< current day of the year
3086	INTEGER(iwp), INTENT(IN) :: i
3087	INTEGER(iwp), INTENT(IN) :: j
3088	INTEGER(iwp) :: k !< matching k to surface m at i,j
3089	INTEGER(iwp) :: lsp !< running index for chem spcs.
3090	INTEGER(iwp) :: luv_palm !< index of PALM LSM vegetation_type at current surface element
3091	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
3092	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
3093	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
3094	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
3095	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
3096	INTEGER(iwp) :: luv_dep !< matching DEPAC LU to luv_palm
3097	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
3098	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
3099	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
3100	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
3101	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
3102	INTEGER(iwp) :: m !< index for horizontal surfaces
3103
3104	INTEGER(iwp) :: pspec !< running index
3105	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
3106	!
3107	!-- Vegetation !< Assign PALM classes to DEPAC land use classes
3108	INTEGER(iwp) :: ind_luv_user = 0 !< ERROR as no class given in PALM
3109	INTEGER(iwp) :: ind_luv_b_soil = 1 !< assigned to ilu_desert
3110	INTEGER(iwp) :: ind_luv_mixed_crops = 2 !< assigned to ilu_arable
3111	INTEGER(iwp) :: ind_luv_s_grass = 3 !< assigned to ilu_grass
3112	INTEGER(iwp) :: ind_luv_ev_needle_trees = 4 !< assigned to ilu_coniferous_forest
3113	INTEGER(iwp) :: ind_luv_de_needle_trees = 5 !< assigned to ilu_coniferous_forest
3114	INTEGER(iwp) :: ind_luv_ev_broad_trees = 6 !< assigned to ilu_tropical_forest
3115	INTEGER(iwp) :: ind_luv_de_broad_trees = 7 !< assigned to ilu_deciduous_forest
3116	INTEGER(iwp) :: ind_luv_t_grass = 8 !< assigned to ilu_grass
3117	INTEGER(iwp) :: ind_luv_desert = 9 !< assigned to ilu_desert
3118	INTEGER(iwp) :: ind_luv_tundra = 10 !< assigned to ilu_other
3119	INTEGER(iwp) :: ind_luv_irr_crops = 11 !< assigned to ilu_arable
3120	INTEGER(iwp) :: ind_luv_semidesert = 12 !< assigned to ilu_other
3121	INTEGER(iwp) :: ind_luv_ice = 13 !< assigned to ilu_ice
3122	INTEGER(iwp) :: ind_luv_marsh = 14 !< assigned to ilu_other
3123	INTEGER(iwp) :: ind_luv_ev_shrubs = 15 !< assigned to ilu_mediterrean_scrub
3124	INTEGER(iwp) :: ind_luv_de_shrubs = 16 !< assigned to ilu_mediterrean_scrub
3125	INTEGER(iwp) :: ind_luv_mixed_forest = 17 !< assigned to ilu_coniferous_forest (ave(decid+conif))
3126	INTEGER(iwp) :: ind_luv_intrup_forest = 18 !< assigned to ilu_other (ave(other+decid))
3127	!
3128	!-- Water
3129	INTEGER(iwp) :: ind_luw_user = 0 !< ERROR as no class given in PALM
3130	INTEGER(iwp) :: ind_luw_lake = 1 !< assigned to ilu_water_inland
3131	INTEGER(iwp) :: ind_luw_river = 2 !< assigned to ilu_water_inland
3132	INTEGER(iwp) :: ind_luw_ocean = 3 !< assigned to ilu_water_sea
3133	INTEGER(iwp) :: ind_luw_pond = 4 !< assigned to ilu_water_inland
3134	INTEGER(iwp) :: ind_luw_fountain = 5 !< assigned to ilu_water_inland
3135	!
3136	!-- Pavement
3137	INTEGER(iwp) :: ind_lup_user = 0 !< ERROR as no class given in PALM
3138	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< assigned to ilu_desert
3139	INTEGER(iwp) :: ind_lup_asph = 2 !< assigned to ilu_desert
3140	INTEGER(iwp) :: ind_lup_conc = 3 !< assigned to ilu_desert
3141	INTEGER(iwp) :: ind_lup_sett = 4 !< assigned to ilu_desert
3142	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< assigned to ilu_desert
3143	INTEGER(iwp) :: ind_lup_cobblest = 6 !< assigned to ilu_desert
3144	INTEGER(iwp) :: ind_lup_metal = 7 !< assigned to ilu_desert
3145	INTEGER(iwp) :: ind_lup_wood = 8 !< assigned to ilu_desert
3146	INTEGER(iwp) :: ind_lup_gravel = 9 !< assigned to ilu_desert
3147	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< assigned to ilu_desert
3148	INTEGER(iwp) :: ind_lup_pebblest = 11 !< assigned to ilu_desert
3149	INTEGER(iwp) :: ind_lup_woodchips = 12 !< assigned to ilu_desert
3150	INTEGER(iwp) :: ind_lup_tartan = 13 !< assigned to ilu_desert
3151	INTEGER(iwp) :: ind_lup_art_turf = 14 !< assigned to ilu_desert
3152	INTEGER(iwp) :: ind_lup_clay = 15 !< assigned to ilu_desert
3153	!
3154	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
3155	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
3156	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
3157	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
3158
3159	INTEGER(iwp) :: part_type !< index for particle type (PM10 or PM25) in particle_pars
3160
3161	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
3162
3163	REAL(wp) :: dt_chem !< length of chem time step
3164	REAL(wp) :: dh !< vertical grid size
3165	REAL(wp) :: inv_dh !< inverse of vertical grid size
3166	REAL(wp) :: dt_dh !< dt_chem/dh
3167
3168	REAL(wp) :: dens !< density at layer k at i,j
3169	REAL(wp) :: r_aero_surf !< aerodynamic resistance (s/m) at current surface element
3170	REAL(wp) :: ustar_surf !< ustar at current surface element
3171	REAL(wp) :: z0h_surf !< roughness length for heat at current surface element
3172	REAL(wp) :: solar_rad !< solar radiation, direct and diffuse, at current surface element
3173	REAL(wp) :: ppm2ugm3 !< conversion factor from ppm to ug/m3
3174	REAL(wp) :: rh_surf !< relative humidity at current surface element
3175	REAL(wp) :: lai !< leaf area index at current surface element
3176	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
3177
3178	REAL(wp) :: slinnfac
3179	REAL(wp) :: visc !< Viscosity
3180	REAL(wp) :: vs !< Sedimentation velocity
3181	REAL(wp) :: vd_lu !< deposition velocity (m/s)
3182	REAL(wp) :: rs !< Sedimentaion resistance (s/m)
3183	REAL(wp) :: rb !< quasi-laminar boundary layer resistance (s/m)
3184	REAL(wp) :: rc_tot !< total canopy resistance (s/m)
3185
3186	REAL(wp) :: conc_ijk_ugm3 !< concentration at i, j, k in ug/m3
3187	REAL(wp) :: diffusivity !< diffusivity
3188
3189
3190	REAL(wp), DIMENSION(nspec) :: bud_luv !< budget for LSM vegetation type at current surface element
3191	REAL(wp), DIMENSION(nspec) :: bud_lup !< budget for LSM pavement type at current surface element
3192	REAL(wp), DIMENSION(nspec) :: bud_luw !< budget for LSM water type at current surface element
3193	REAL(wp), DIMENSION(nspec) :: bud_luu !< budget for USM walls/roofs at current surface element
3194	REAL(wp), DIMENSION(nspec) :: bud_lug !< budget for USM green surfaces at current surface element
3195	REAL(wp), DIMENSION(nspec) :: bud_lud !< budget for USM windows at current surface element
3196	REAL(wp), DIMENSION(nspec) :: bud !< overall budget at current surface element
3197	REAL(wp), DIMENSION(nspec) :: conc_ijk !< concentration at i,j,k
3198	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3), for now kept to zero for all species!
3199
3200
3201	REAL(wp) :: temp_tmp !< temperatur at i,j,k
3202	REAL(wp) :: ts !< surface temperatur in degrees celsius
3203	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
3204	!
3205	!-- Particle parameters (PM10 (1), PM25 (2))
3206	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
3207	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
3208	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
3209	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
3210	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
3211	/), (/ 3, 2 /) )
3212
3213	LOGICAL :: match_lsm !< flag indicating natural-type surface
3214	LOGICAL :: match_usm !< flag indicating urban-type surface
3215	!
3216	!-- List of names of possible tracers
3217	CHARACTER(LEN=*), PARAMETER :: pspecnames(nposp) = (/ &
3218	'NO2 ', & !< NO2
3219	'NO ', & !< NO
3220	'O3 ', & !< O3
3221	'CO ', & !< CO
3222	'form ', & !< FORM
3223	'ald ', & !< ALD
3224	'pan ', & !< PAN
3225	'mgly ', & !< MGLY
3226	'par ', & !< PAR
3227	'ole ', & !< OLE
3228	'eth ', & !< ETH
3229	'tol ', & !< TOL
3230	'cres ', & !< CRES
3231	'xyl ', & !< XYL
3232	'SO4a_f ', & !< SO4a_f
3233	'SO2 ', & !< SO2
3234	'HNO2 ', & !< HNO2
3235	'CH4 ', & !< CH4
3236	'NH3 ', & !< NH3
3237	'NO3 ', & !< NO3
3238	'OH ', & !< OH
3239	'HO2 ', & !< HO2
3240	'N2O5 ', & !< N2O5
3241	'SO4a_c ', & !< SO4a_c
3242	'NH4a_f ', & !< NH4a_f
3243	'NO3a_f ', & !< NO3a_f
3244	'NO3a_c ', & !< NO3a_c
3245	'C2O3 ', & !< C2O3
3246	'XO2 ', & !< XO2
3247	'XO2N ', & !< XO2N
3248	'cro ', & !< CRO
3249	'HNO3 ', & !< HNO3
3250	'H2O2 ', & !< H2O2
3251	'iso ', & !< ISO
3252	'ispd ', & !< ISPD
3253	'to2 ', & !< TO2
3254	'open ', & !< OPEN
3255	'terp ', & !< TERP
3256	'ec_f ', & !< EC_f
3257	'ec_c ', & !< EC_c
3258	'pom_f ', & !< POM_f
3259	'pom_c ', & !< POM_c
3260	'ppm_f ', & !< PPM_f
3261	'ppm_c ', & !< PPM_c
3262	'na_ff ', & !< Na_ff
3263	'na_f ', & !< Na_f
3264	'na_c ', & !< Na_c
3265	'na_cc ', & !< Na_cc
3266	'na_ccc ', & !< Na_ccc
3267	'dust_ff ', & !< dust_ff
3268	'dust_f ', & !< dust_f
3269	'dust_c ', & !< dust_c
3270	'dust_cc ', & !< dust_cc
3271	'dust_ccc ', & !< dust_ccc
3272	'tpm10 ', & !< tpm10
3273	'tpm25 ', & !< tpm25
3274	'tss ', & !< tss
3275	'tdust ', & !< tdust
3276	'tc ', & !< tc
3277	'tcg ', & !< tcg
3278	'tsoa ', & !< tsoa
3279	'tnmvoc ', & !< tnmvoc
3280	'SOxa ', & !< SOxa
3281	'NOya ', & !< NOya
3282	'NHxa ', & !< NHxa
3283	'NO2_obs ', & !< NO2_obs
3284	'tpm10_biascorr', & !< tpm10_biascorr
3285	'tpm25_biascorr', & !< tpm25_biascorr
3286	'O3_biascorr ' /) !< o3_biascorr
3287	!
3288	!-- tracer mole mass:
3289	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3290	xm_O * 2 + xm_N, & !< NO2
3291	xm_O + xm_N, & !< NO
3292	xm_O * 3, & !< O3
3293	xm_C + xm_O, & !< CO
3294	xm_H * 2 + xm_C + xm_O, & !< FORM
3295	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3296	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3297	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3298	xm_H * 3 + xm_C, & !< PAR
3299	xm_H * 3 + xm_C * 2, & !< OLE
3300	xm_H * 4 + xm_C * 2, & !< ETH
3301	xm_H * 8 + xm_C * 7, & !< TOL
3302	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3303	xm_H * 10 + xm_C * 8, & !< XYL
3304	xm_S + xm_O * 4, & !< SO4a_f
3305	xm_S + xm_O * 2, & !< SO2
3306	xm_H + xm_O * 2 + xm_N, & !< HNO2
3307	xm_H * 4 + xm_C, & !< CH4
3308	xm_H * 3 + xm_N, & !< NH3
3309	xm_O * 3 + xm_N, & !< NO3
3310	xm_H + xm_O, & !< OH
3311	xm_H + xm_O * 2, & !< HO2
3312	xm_O * 5 + xm_N * 2, & !< N2O5
3313	xm_S + xm_O * 4, & !< SO4a_c
3314	xm_H * 4 + xm_N, & !< NH4a_f
3315	xm_O * 3 + xm_N, & !< NO3a_f
3316	xm_O * 3 + xm_N, & !< NO3a_c
3317	xm_C * 2 + xm_O * 3, & !< C2O3
3318	xm_dummy, & !< XO2
3319	xm_dummy, & !< XO2N
3320	xm_dummy, & !< CRO
3321	xm_H + xm_O * 3 + xm_N, & !< HNO3
3322	xm_H * 2 + xm_O * 2, & !< H2O2
3323	xm_H * 8 + xm_C * 5, & !< ISO
3324	xm_dummy, & !< ISPD
3325	xm_dummy, & !< TO2
3326	xm_dummy, & !< OPEN
3327	xm_H * 16 + xm_C * 10, & !< TERP
3328	xm_dummy, & !< EC_f
3329	xm_dummy, & !< EC_c
3330	xm_dummy, & !< POM_f
3331	xm_dummy, & !< POM_c
3332	xm_dummy, & !< PPM_f
3333	xm_dummy, & !< PPM_c
3334	xm_Na, & !< Na_ff
3335	xm_Na, & !< Na_f
3336	xm_Na, & !< Na_c
3337	xm_Na, & !< Na_cc
3338	xm_Na, & !< Na_ccc
3339	xm_dummy, & !< dust_ff
3340	xm_dummy, & !< dust_f
3341	xm_dummy, & !< dust_c
3342	xm_dummy, & !< dust_cc
3343	xm_dummy, & !< dust_ccc
3344	xm_dummy, & !< tpm10
3345	xm_dummy, & !< tpm25
3346	xm_dummy, & !< tss
3347	xm_dummy, & !< tdust
3348	xm_dummy, & !< tc
3349	xm_dummy, & !< tcg
3350	xm_dummy, & !< tsoa
3351	xm_dummy, & !< tnmvoc
3352	xm_dummy, & !< SOxa
3353	xm_dummy, & !< NOya
3354	xm_dummy, & !< NHxa
3355	xm_O * 2 + xm_N, & !< NO2_obs
3356	xm_dummy, & !< tpm10_biascorr
3357	xm_dummy, & !< tpm25_biascorr
3358	xm_O * 3 /) !< o3_biascorr
3359	!
3360	!-- Get current day of the year
3361	CALL get_date_time( time_since_reference_point, day_of_year = day_of_year )
3362	!
3363	!-- Initialize surface element m
3364	m = 0
3365	k = 0
3366	!
3367	!-- LSM or USM surface present at i,j:
3368	!-- Default surfaces are NOT considered for deposition
3369	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3370	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3371	!
3372	!--For LSM surfaces
3373
3374	IF ( match_lsm ) THEN
3375	!
3376	!-- Get surface element information at i,j:
3377	m = surf_lsm_h%start_index(j,i)
3378	k = surf_lsm_h%k(m)
3379	!
3380	!-- Get needed variables for surface element m
3381	ustar_surf = surf_lsm_h%us(m)
3382	z0h_surf = surf_lsm_h%z0h(m)
3383	r_aero_surf = surf_lsm_h%r_a(m)
3384	solar_rad = surf_lsm_h%rad_sw_dir(m) + surf_lsm_h%rad_sw_dif(m)
3385
3386	lai = surf_lsm_h%lai(m)
3387	sai = lai + 1
3388	!
3389	!-- For small grid spacing neglect R_a
3390	IF ( dzw(k) <= 1.0 ) THEN
3391	r_aero_surf = 0.0_wp
3392	ENDIF
3393	!
3394	!-- Initialize lu's
3395	luv_palm = 0
3396	luv_dep = 0
3397	lup_palm = 0
3398	lup_dep = 0
3399	luw_palm = 0
3400	luw_dep = 0
3401	!
3402	!-- Initialize budgets
3403	bud_luv = 0.0_wp
3404	bud_lup = 0.0_wp
3405	bud_luw = 0.0_wp
3406	!
3407	!-- Get land use for i,j and assign to DEPAC lu
3408	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3409	luv_palm = surf_lsm_h%vegetation_type(m)
3410	IF ( luv_palm == ind_luv_user ) THEN
3411	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3412	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3413	ELSEIF ( luv_palm == ind_luv_b_soil ) THEN
3414	luv_dep = 9
3415	ELSEIF ( luv_palm == ind_luv_mixed_crops ) THEN
3416	luv_dep = 2
3417	ELSEIF ( luv_palm == ind_luv_s_grass ) THEN
3418	luv_dep = 1
3419	ELSEIF ( luv_palm == ind_luv_ev_needle_trees ) THEN
3420	luv_dep = 4
3421	ELSEIF ( luv_palm == ind_luv_de_needle_trees ) THEN
3422	luv_dep = 4
3423	ELSEIF ( luv_palm == ind_luv_ev_broad_trees ) THEN
3424	luv_dep = 12
3425	ELSEIF ( luv_palm == ind_luv_de_broad_trees ) THEN
3426	luv_dep = 5
3427	ELSEIF ( luv_palm == ind_luv_t_grass ) THEN
3428	luv_dep = 1
3429	ELSEIF ( luv_palm == ind_luv_desert ) THEN
3430	luv_dep = 9
3431	ELSEIF ( luv_palm == ind_luv_tundra ) THEN
3432	luv_dep = 8
3433	ELSEIF ( luv_palm == ind_luv_irr_crops ) THEN
3434	luv_dep = 2
3435	ELSEIF ( luv_palm == ind_luv_semidesert ) THEN
3436	luv_dep = 8
3437	ELSEIF ( luv_palm == ind_luv_ice ) THEN
3438	luv_dep = 10
3439	ELSEIF ( luv_palm == ind_luv_marsh ) THEN
3440	luv_dep = 8
3441	ELSEIF ( luv_palm == ind_luv_ev_shrubs ) THEN
3442	luv_dep = 14
3443	ELSEIF ( luv_palm == ind_luv_de_shrubs ) THEN
3444	luv_dep = 14
3445	ELSEIF ( luv_palm == ind_luv_mixed_forest ) THEN
3446	luv_dep = 4
3447	ELSEIF ( luv_palm == ind_luv_intrup_forest ) THEN
3448	luv_dep = 8
3449	ENDIF
3450	ENDIF
3451
3452	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3453	lup_palm = surf_lsm_h%pavement_type(m)
3454	IF ( lup_palm == ind_lup_user ) THEN
3455	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3456	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3457	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3458	lup_dep = 9
3459	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3460	lup_dep = 9
3461	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3462	lup_dep = 9
3463	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3464	lup_dep = 9
3465	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3466	lup_dep = 9
3467	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3468	lup_dep = 9
3469	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3470	lup_dep = 9
3471	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3472	lup_dep = 9
3473	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3474	lup_dep = 9
3475	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3476	lup_dep = 9
3477	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3478	lup_dep = 9
3479	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3480	lup_dep = 9
3481	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3482	lup_dep = 9
3483	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3484	lup_dep = 9
3485	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3486	lup_dep = 9
3487	ENDIF
3488	ENDIF
3489
3490	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3491	luw_palm = surf_lsm_h%water_type(m)
3492	IF ( luw_palm == ind_luw_user ) THEN
3493	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3494	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3495	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3496	luw_dep = 13
3497	ELSEIF ( luw_palm == ind_luw_river ) THEN
3498	luw_dep = 13
3499	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3500	luw_dep = 6
3501	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3502	luw_dep = 13
3503	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3504	luw_dep = 13
3505	ENDIF
3506	ENDIF
3507	!
3508	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3509	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3510	nwet = 1
3511	ELSE
3512	nwet = 0
3513	ENDIF
3514	!
3515	!-- Compute length of time step
3516	IF ( call_chem_at_all_substeps ) THEN
3517	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3518	ELSE
3519	dt_chem = dt_3d
3520	ENDIF
3521
3522	dh = dzw(k)
3523	inv_dh = 1.0_wp / dh
3524	dt_dh = dt_chem/dh
3525	!
3526	!-- Concentration at i,j,k
3527	DO lsp = 1, nspec
3528	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
3529	ENDDO
3530
3531	!-- Temperature at i,j,k
3532	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3533
3534	ts = temp_tmp - 273.15 !< in degrees celcius
3535	!
3536	!-- Viscosity of air
3537	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
3538	!
3539	!-- Air density at k
3540	dens = rho_air_zw(k)
3541	!
3542	!-- Calculate relative humidity from specific humidity for DEPAC
3543	qv_tmp = MAX(q(k,j,i),0.0_wp)
3544	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
3545	!
3546	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3547	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3548	!
3549	!-- Vegetation
3550	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3551
3552	!
3553	!-- No vegetation on bare soil, desert or ice:
3554	IF ( ( luv_palm == ind_luv_b_soil ) .OR. &
3555	( luv_palm == ind_luv_desert ) .OR. &
3556	( luv_palm == ind_luv_ice ) ) THEN
3557
3558	lai = 0.0_wp
3559	sai = 0.0_wp
3560
3561	ENDIF
3562
3563	slinnfac = 1.0_wp
3564	!
3565	!-- Get deposition velocity vd
3566	DO lsp = 1, nvar
3567	!
3568	!-- Initialize
3569	vs = 0.0_wp
3570	vd_lu = 0.0_wp
3571	rs = 0.0_wp
3572	rb = 0.0_wp
3573	rc_tot = 0.0_wp
3574	IF ( spc_names(lsp) == 'PM10' ) THEN
3575	part_type = 1
3576	!
3577	!-- Sedimentation velocity
3578	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3579	particle_pars(ind_p_size, part_type), &
3580	particle_pars(ind_p_slip, part_type), &
3581	visc)
3582
3583	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3584	vs, &
3585	particle_pars(ind_p_size, part_type), &
3586	particle_pars(ind_p_slip, part_type), &
3587	nwet, temp_tmp, dens, visc, &
3588	luv_dep, &
3589	r_aero_surf, ustar_surf )
3590
3591	bud_luv(lsp) = - conc_ijk(lsp) * &
3592	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3593
3594
3595	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3596	part_type = 2
3597	!
3598	!-- Sedimentation velocity
3599	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3600	particle_pars(ind_p_size, part_type), &
3601	particle_pars(ind_p_slip, part_type), &
3602	visc)
3603
3604	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3605	vs, &
3606	particle_pars(ind_p_size, part_type), &
3607	particle_pars(ind_p_slip, part_type), &
3608	nwet, temp_tmp, dens, visc, &
3609	luv_dep , &
3610	r_aero_surf, ustar_surf )
3611
3612	bud_luv(lsp) = - conc_ijk(lsp) * &
3613	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3614
3615	ELSE !< GASES
3616	!
3617	!-- Read spc_name of current species for gas parameter
3618	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3619	i_pspec = 0
3620	DO pspec = 1, nposp
3621	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3622	i_pspec = pspec
3623	END IF
3624	ENDDO
3625
3626	ELSE
3627	!
3628	!-- For now species not deposited
3629	CYCLE
3630	ENDIF
3631	!
3632	!-- Factor used for conversion from ppb to ug/m3 :
3633	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3634	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3635	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3636	!-- thus:
3637	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3638	!-- Use density at k:
3639
3640	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3641	!
3642	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3643	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3644	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3645	!
3646	!-- Diffusivity for DEPAC relevant gases
3647	!-- Use default value
3648	diffusivity = 0.11e-4
3649	!
3650	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3651	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3652	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3653	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3654	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3655	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3656	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3657	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3658	!
3659	!-- Get quasi-laminar boundary layer resistance rb:
3660	CALL get_rb_cell( (luv_dep == ilu_water_sea) .OR. (luv_dep == ilu_water_inland), &
3661	z0h_surf, ustar_surf, diffusivity, &
3662	rb )
3663	!
3664	!-- Get rc_tot
3665	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, solar_rad, cos_zenith, &
3666	rh_surf, lai, sai, nwet, luv_dep, 2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3667	r_aero_surf , rb )
3668	!
3669	!-- Calculate budget
3670	IF ( rc_tot <= 0.0 ) THEN
3671
3672	bud_luv(lsp) = 0.0_wp
3673
3674	ELSE
3675
3676	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3677
3678	bud_luv(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3679	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3680	ENDIF
3681
3682	ENDIF
3683	ENDDO
3684	ENDIF
3685	!
3686	!-- Pavement
3687	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3688	!
3689	!-- No vegetation on pavements:
3690	lai = 0.0_wp
3691	sai = 0.0_wp
3692
3693	slinnfac = 1.0_wp
3694	!
3695	!-- Get vd
3696	DO lsp = 1, nvar
3697	!
3698	!-- Initialize
3699	vs = 0.0_wp
3700	vd_lu = 0.0_wp
3701	rs = 0.0_wp
3702	rb = 0.0_wp
3703	rc_tot = 0.0_wp
3704	IF ( spc_names(lsp) == 'PM10' ) THEN
3705	part_type = 1
3706	!
3707	!-- Sedimentation velocity:
3708	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3709	particle_pars(ind_p_size, part_type), &
3710	particle_pars(ind_p_slip, part_type), &
3711	visc)
3712
3713	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3714	vs, &
3715	particle_pars(ind_p_size, part_type), &
3716	particle_pars(ind_p_slip, part_type), &
3717	nwet, temp_tmp, dens, visc, &
3718	lup_dep, &
3719	r_aero_surf, ustar_surf )
3720
3721	bud_lup(lsp) = - conc_ijk(lsp) * &
3722	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3723
3724
3725	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3726	part_type = 2
3727	!
3728	!-- Sedimentation velocity:
3729	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3730	particle_pars(ind_p_size, part_type), &
3731	particle_pars(ind_p_slip, part_type), &
3732	visc)
3733
3734	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3735	vs, &
3736	particle_pars(ind_p_size, part_type), &
3737	particle_pars(ind_p_slip, part_type), &
3738	nwet, temp_tmp, dens, visc, &
3739	lup_dep, &
3740	r_aero_surf, ustar_surf )
3741
3742	bud_lup(lsp) = - conc_ijk(lsp) * &
3743	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3744
3745	ELSE !<GASES
3746	!
3747	!-- Read spc_name of current species for gas parameter
3748
3749	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3750	i_pspec = 0
3751	DO pspec = 1, nposp
3752	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3753	i_pspec = pspec
3754	END IF
3755	ENDDO
3756
3757	ELSE
3758	!
3759	!-- For now species not deposited
3760	CYCLE
3761	ENDIF
3762	!
3763	!-- Factor used for conversion from ppb to ug/m3 :
3764	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3765	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3766	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3767	!-- thus:
3768	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3769	!-- Use density at lowest layer:
3770
3771	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3772	!
3773	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3774	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3775	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3776	!
3777	!-- Diffusivity for DEPAC relevant gases
3778	!-- Use default value
3779	diffusivity = 0.11e-4
3780	!
3781	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3782	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3783	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3784	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3785	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3786	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3787	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3788	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3789	!
3790	!-- Get quasi-laminar boundary layer resistance rb:
3791	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3792	z0h_surf, ustar_surf, diffusivity, rb )
3793	!
3794	!-- Get rc_tot
3795	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3796	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lup_dep, 2, &
3797	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3798	r_aero_surf , rb )
3799	!
3800	!-- Calculate budget
3801	IF ( rc_tot <= 0.0 ) THEN
3802	bud_lup(lsp) = 0.0_wp
3803	ELSE
3804	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3805	bud_lup(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3806	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3807	ENDIF
3808
3809	ENDIF
3810	ENDDO
3811	ENDIF
3812	!
3813	!-- Water
3814	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3815	!
3816	!-- No vegetation on water:
3817	lai = 0.0_wp
3818	sai = 0.0_wp
3819	slinnfac = 1.0_wp
3820	!
3821	!-- Get vd
3822	DO lsp = 1, nvar
3823	!
3824	!-- Initialize
3825	vs = 0.0_wp
3826	vd_lu = 0.0_wp
3827	rs = 0.0_wp
3828	rb = 0.0_wp
3829	rc_tot = 0.0_wp
3830	IF ( spc_names(lsp) == 'PM10' ) THEN
3831	part_type = 1
3832	!
3833	!-- Sedimentation velocity:
3834	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3835	particle_pars(ind_p_size, part_type), &
3836	particle_pars(ind_p_slip, part_type), &
3837	visc)
3838
3839	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3840	vs, &
3841	particle_pars(ind_p_size, part_type), &
3842	particle_pars(ind_p_slip, part_type), &
3843	nwet, temp_tmp, dens, visc, &
3844	luw_dep, &
3845	r_aero_surf, ustar_surf )
3846
3847	bud_luw(lsp) = - conc_ijk(lsp) * &
3848	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3849
3850	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3851	part_type = 2
3852	!
3853	!-- Sedimentation velocity:
3854	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3855	particle_pars(ind_p_size, part_type), &
3856	particle_pars(ind_p_slip, part_type), &
3857	visc)
3858
3859	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3860	vs, &
3861	particle_pars(ind_p_size, part_type), &
3862	particle_pars(ind_p_slip, part_type), &
3863	nwet, temp_tmp, dens, visc, &
3864	luw_dep, &
3865	r_aero_surf, ustar_surf )
3866
3867	bud_luw(lsp) = - conc_ijk(lsp) * &
3868	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3869
3870	ELSE !<GASES
3871	!
3872	!-- Read spc_name of current species for gas PARAMETER
3873
3874	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3875	i_pspec = 0
3876	DO pspec = 1, nposp
3877	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3878	i_pspec = pspec
3879	END IF
3880	ENDDO
3881
3882	ELSE
3883	!
3884	!-- For now species not deposited
3885	CYCLE
3886	ENDIF
3887	!
3888	!-- Factor used for conversion from ppb to ug/m3 :
3889	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3890	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3891	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3892	!-- thus:
3893	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3894	!-- Use density at lowest layer:
3895
3896	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3897	!
3898	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3899	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3900	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3901	!
3902	!-- Diffusivity for DEPAC relevant gases
3903	!-- Use default value
3904	diffusivity = 0.11e-4
3905	!
3906	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3907	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3908	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3909	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3910	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3911	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3912	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3913	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3914	!
3915	!-- Get quasi-laminar boundary layer resistance rb:
3916	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3917	z0h_surf, ustar_surf, diffusivity, rb )
3918
3919	!-- Get rc_tot
3920	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3921	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luw_dep, 2, &
3922	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3923	r_aero_surf , rb )
3924	!
3925	!-- Calculate budget
3926	IF ( rc_tot <= 0.0 ) THEN
3927
3928	bud_luw(lsp) = 0.0_wp
3929
3930	ELSE
3931
3932	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3933
3934	bud_luw(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3935	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3936	ENDIF
3937
3938	ENDIF
3939	ENDDO
3940	ENDIF
3941
3942
3943	bud = 0.0_wp
3944	!
3945	!-- Calculate overall budget for surface m and adapt concentration
3946	DO lsp = 1, nspec
3947
3948	bud(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_luv(lsp) + &
3949	surf_lsm_h%frac(ind_pav_green,m) * bud_lup(lsp) + &
3950	surf_lsm_h%frac(ind_wat_win,m) * bud_luw(lsp)
3951	!
3952	!-- Compute new concentration:
3953	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
3954
3955	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, conc_ijk(lsp))
3956
3957	ENDDO
3958
3959	ENDIF
3960	!
3961	!-- For USM surfaces
3962
3963	IF ( match_usm ) THEN
3964	!
3965	!-- Get surface element information at i,j:
3966	m = surf_usm_h%start_index(j,i)
3967	k = surf_usm_h%k(m)
3968	!
3969	!-- Get needed variables for surface element m
3970	ustar_surf = surf_usm_h%us(m)
3971	z0h_surf = surf_usm_h%z0h(m)
3972	r_aero_surf = surf_usm_h%r_a(m)
3973	solar_rad = surf_usm_h%rad_sw_dir(m) + surf_usm_h%rad_sw_dif(m)
3974	lai = surf_usm_h%lai(m)
3975	sai = lai + 1
3976	!
3977	!-- For small grid spacing neglect R_a
3978	IF ( dzw(k) <= 1.0 ) THEN
3979	r_aero_surf = 0.0_wp
3980	ENDIF
3981	!
3982	!-- Initialize lu's
3983	luu_palm = 0
3984	luu_dep = 0
3985	lug_palm = 0
3986	lug_dep = 0
3987	lud_palm = 0
3988	lud_dep = 0
3989	!
3990	!-- Initialize budgets
3991	bud_luu = 0.0_wp
3992	bud_lug = 0.0_wp
3993	bud_lud = 0.0_wp
3994	!
3995	!-- Get land use for i,j and assign to DEPAC lu
3996	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
3997	!
3998	!-- For green urban surfaces (e.g. green roofs
3999	!-- assume LU short grass
4000	lug_palm = ind_luv_s_grass
4001	IF ( lug_palm == ind_luv_user ) THEN
4002	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
4003	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
4004	ELSEIF ( lug_palm == ind_luv_b_soil ) THEN
4005	lug_dep = 9
4006	ELSEIF ( lug_palm == ind_luv_mixed_crops ) THEN
4007	lug_dep = 2
4008	ELSEIF ( lug_palm == ind_luv_s_grass ) THEN
4009	lug_dep = 1
4010	ELSEIF ( lug_palm == ind_luv_ev_needle_trees ) THEN
4011	lug_dep = 4
4012	ELSEIF ( lug_palm == ind_luv_de_needle_trees ) THEN
4013	lug_dep = 4
4014	ELSEIF ( lug_palm == ind_luv_ev_broad_trees ) THEN
4015	lug_dep = 12
4016	ELSEIF ( lug_palm == ind_luv_de_broad_trees ) THEN
4017	lug_dep = 5
4018	ELSEIF ( lug_palm == ind_luv_t_grass ) THEN
4019	lug_dep = 1
4020	ELSEIF ( lug_palm == ind_luv_desert ) THEN
4021	lug_dep = 9
4022	ELSEIF ( lug_palm == ind_luv_tundra ) THEN
4023	lug_dep = 8
4024	ELSEIF ( lug_palm == ind_luv_irr_crops ) THEN
4025	lug_dep = 2
4026	ELSEIF ( lug_palm == ind_luv_semidesert ) THEN
4027	lug_dep = 8
4028	ELSEIF ( lug_palm == ind_luv_ice ) THEN
4029	lug_dep = 10
4030	ELSEIF ( lug_palm == ind_luv_marsh ) THEN
4031	lug_dep = 8
4032	ELSEIF ( lug_palm == ind_luv_ev_shrubs ) THEN
4033	lug_dep = 14
4034	ELSEIF ( lug_palm == ind_luv_de_shrubs ) THEN
4035	lug_dep = 14
4036	ELSEIF ( lug_palm == ind_luv_mixed_forest ) THEN
4037	lug_dep = 4
4038	ELSEIF ( lug_palm == ind_luv_intrup_forest ) THEN
4039	lug_dep = 8
4040	ENDIF
4041	ENDIF
4042
4043	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4044	!
4045	!-- For walls in USM assume concrete walls/roofs,
4046	!-- assumed LU class desert as also assumed for
4047	!-- pavements in LSM
4048	luu_palm = ind_lup_conc
4049	IF ( luu_palm == ind_lup_user ) THEN
4050	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4051	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
4052	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
4053	luu_dep = 9
4054	ELSEIF ( luu_palm == ind_lup_asph ) THEN
4055	luu_dep = 9
4056	ELSEIF ( luu_palm == ind_lup_conc ) THEN
4057	luu_dep = 9
4058	ELSEIF ( luu_palm == ind_lup_sett ) THEN
4059	luu_dep = 9
4060	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
4061	luu_dep = 9
4062	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
4063	luu_dep = 9
4064	ELSEIF ( luu_palm == ind_lup_metal ) THEN
4065	luu_dep = 9
4066	ELSEIF ( luu_palm == ind_lup_wood ) THEN
4067	luu_dep = 9
4068	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
4069	luu_dep = 9
4070	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
4071	luu_dep = 9
4072	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
4073	luu_dep = 9
4074	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
4075	luu_dep = 9
4076	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
4077	luu_dep = 9
4078	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
4079	luu_dep = 9
4080	ELSEIF ( luu_palm == ind_lup_clay ) THEN
4081	luu_dep = 9
4082	ENDIF
4083	ENDIF
4084
4085	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4086	!
4087	!-- For windows in USM assume metal as this is
4088	!-- as close as we get, assumed LU class desert
4089	!-- as also assumed for pavements in LSM
4090	lud_palm = ind_lup_metal
4091	IF ( lud_palm == ind_lup_user ) THEN
4092	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4093	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
4094	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
4095	lud_dep = 9
4096	ELSEIF ( lud_palm == ind_lup_asph ) THEN
4097	lud_dep = 9
4098	ELSEIF ( lud_palm == ind_lup_conc ) THEN
4099	lud_dep = 9
4100	ELSEIF ( lud_palm == ind_lup_sett ) THEN
4101	lud_dep = 9
4102	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
4103	lud_dep = 9
4104	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
4105	lud_dep = 9
4106	ELSEIF ( lud_palm == ind_lup_metal ) THEN
4107	lud_dep = 9
4108	ELSEIF ( lud_palm == ind_lup_wood ) THEN
4109	lud_dep = 9
4110	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
4111	lud_dep = 9
4112	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
4113	lud_dep = 9
4114	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
4115	lud_dep = 9
4116	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
4117	lud_dep = 9
4118	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
4119	lud_dep = 9
4120	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
4121	lud_dep = 9
4122	ELSEIF ( lud_palm == ind_lup_clay ) THEN
4123	lud_dep = 9
4124	ENDIF
4125	ENDIF
4126	!
4127	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
4128	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
4129	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
4130	! nwet = 1
4131	!ELSE
4132	nwet = 0
4133	!ENDIF
4134	!
4135	!-- Compute length of time step
4136	IF ( call_chem_at_all_substeps ) THEN
4137	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
4138	ELSE
4139	dt_chem = dt_3d
4140	ENDIF
4141
4142	dh = dzw(k)
4143	inv_dh = 1.0_wp / dh
4144	dt_dh = dt_chem/dh
4145	!
4146	!-- Concentration at i,j,k
4147	DO lsp = 1, nspec
4148	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
4149	ENDDO
4150	!
4151	!-- Temperature at i,j,k
4152	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
4153
4154	ts = temp_tmp - 273.15 !< in degrees celcius
4155	!
4156	!-- Viscosity of air
4157	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
4158	!
4159	!-- Air density at k
4160	dens = rho_air_zw(k)
4161	!
4162	!-- Calculate relative humidity from specific humidity for DEPAC
4163	qv_tmp = MAX(q(k,j,i),0.0_wp)
4164	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
4165	!
4166	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
4167	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
4168	!
4169	!-- Walls/roofs
4170	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4171	!
4172	!-- No vegetation on non-green walls:
4173	lai = 0.0_wp
4174	sai = 0.0_wp
4175
4176	slinnfac = 1.0_wp
4177	!
4178	!-- Get vd
4179	DO lsp = 1, nvar
4180	!
4181	!-- Initialize
4182	vs = 0.0_wp
4183	vd_lu = 0.0_wp
4184	rs = 0.0_wp
4185	rb = 0.0_wp
4186	rc_tot = 0.0_wp
4187	IF (spc_names(lsp) == 'PM10' ) THEN
4188	part_type = 1
4189	!
4190	!-- Sedimentation velocity
4191	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4192	particle_pars(ind_p_size, part_type), &
4193	particle_pars(ind_p_slip, part_type), &
4194	visc)
4195
4196	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4197	vs, &
4198	particle_pars(ind_p_size, part_type), &
4199	particle_pars(ind_p_slip, part_type), &
4200	nwet, temp_tmp, dens, visc, &
4201	luu_dep, &
4202	r_aero_surf, ustar_surf )
4203
4204	bud_luu(lsp) = - conc_ijk(lsp) * &
4205	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4206
4207	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4208	part_type = 2
4209	!
4210	!-- Sedimentation velocity
4211	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4212	particle_pars(ind_p_size, part_type), &
4213	particle_pars(ind_p_slip, part_type), &
4214	visc)
4215
4216	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4217	vs, &
4218	particle_pars(ind_p_size, part_type), &
4219	particle_pars(ind_p_slip, part_type), &
4220	nwet, temp_tmp, dens, visc, &
4221	luu_dep , &
4222	r_aero_surf, ustar_surf )
4223
4224	bud_luu(lsp) = - conc_ijk(lsp) * &
4225	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4226
4227	ELSE !< GASES
4228	!
4229	!-- Read spc_name of current species for gas parameter
4230
4231	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4232	i_pspec = 0
4233	DO pspec = 1, nposp
4234	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4235	i_pspec = pspec
4236	END IF
4237	ENDDO
4238	ELSE
4239	!
4240	!-- For now species not deposited
4241	CYCLE
4242	ENDIF
4243	!
4244	!-- Factor used for conversion from ppb to ug/m3 :
4245	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4246	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4247	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4248	!-- thus:
4249	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4250	!-- Use density at k:
4251
4252	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4253
4254	!
4255	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4256	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4257	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4258	!
4259	!-- Diffusivity for DEPAC relevant gases
4260	!-- Use default value
4261	diffusivity = 0.11e-4
4262	!
4263	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4264	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4265	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4266	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4267	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4268	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4269	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4270	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4271	!
4272	!-- Get quasi-laminar boundary layer resistance rb:
4273	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
4274	z0h_surf, ustar_surf, diffusivity, &
4275	rb )
4276	!
4277	!-- Get rc_tot
4278	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4279	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luu_dep, 2, &
4280	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4281	r_aero_surf, rb )
4282	!
4283	!-- Calculate budget
4284	IF ( rc_tot <= 0.0 ) THEN
4285
4286	bud_luu(lsp) = 0.0_wp
4287
4288	ELSE
4289
4290	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4291
4292	bud_luu(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4293	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4294	ENDIF
4295
4296	ENDIF
4297	ENDDO
4298	ENDIF
4299	!
4300	!-- Green usm surfaces
4301	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4302
4303	!
4304	!-- No vegetation on bare soil, desert or ice:
4305	IF ( ( lug_palm == ind_luv_b_soil ) .OR. &
4306	( lug_palm == ind_luv_desert ) .OR. &
4307	( lug_palm == ind_luv_ice ) ) THEN
4308
4309	lai = 0.0_wp
4310	sai = 0.0_wp
4311
4312	ENDIF
4313
4314
4315	slinnfac = 1.0_wp
4316	!
4317	!-- Get vd
4318	DO lsp = 1, nvar
4319	!
4320	!-- Initialize
4321	vs = 0.0_wp
4322	vd_lu = 0.0_wp
4323	rs = 0.0_wp
4324	rb = 0.0_wp
4325	rc_tot = 0.0_wp
4326	IF ( spc_names(lsp) == 'PM10' ) THEN
4327	part_type = 1
4328	!
4329	!-- Sedimentation velocity
4330	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4331	particle_pars(ind_p_size, part_type), &
4332	particle_pars(ind_p_slip, part_type), &
4333	visc)
4334
4335	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4336	vs, &
4337	particle_pars(ind_p_size, part_type), &
4338	particle_pars(ind_p_slip, part_type), &
4339	nwet, temp_tmp, dens, visc, &
4340	lug_dep, &
4341	r_aero_surf, ustar_surf )
4342
4343	bud_lug(lsp) = - conc_ijk(lsp) * &
4344	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4345
4346	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4347	part_type = 2
4348	!
4349	!-- Sedimentation velocity
4350	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4351	particle_pars(ind_p_size, part_type), &
4352	particle_pars(ind_p_slip, part_type), &
4353	visc)
4354
4355	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4356	vs, &
4357	particle_pars(ind_p_size, part_type), &
4358	particle_pars(ind_p_slip, part_type), &
4359	nwet, temp_tmp, dens, visc, &
4360	lug_dep, &
4361	r_aero_surf, ustar_surf )
4362
4363	bud_lug(lsp) = - conc_ijk(lsp) * &
4364	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4365
4366	ELSE !< GASES
4367	!
4368	!-- Read spc_name of current species for gas parameter
4369
4370	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4371	i_pspec = 0
4372	DO pspec = 1, nposp
4373	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4374	i_pspec = pspec
4375	END IF
4376	ENDDO
4377	ELSE
4378	!
4379	!-- For now species not deposited
4380	CYCLE
4381	ENDIF
4382	!
4383	!-- Factor used for conversion from ppb to ug/m3 :
4384	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4385	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4386	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4387	!-- thus:
4388	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4389	!-- Use density at k:
4390
4391	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4392	!
4393	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4394	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4395	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4396	!
4397	!-- Diffusivity for DEPAC relevant gases
4398	!-- Use default value
4399	diffusivity = 0.11e-4
4400	!
4401	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4402	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4403	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4404	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4405	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4406	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4407	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4408	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4409	!
4410	!-- Get quasi-laminar boundary layer resistance rb:
4411	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4412	z0h_surf, ustar_surf, diffusivity, &
4413	rb )
4414	!
4415	!-- Get rc_tot
4416	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4417	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lug_dep, 2, &
4418	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4419	r_aero_surf , rb )
4420	!
4421	!-- Calculate budget
4422	IF ( rc_tot <= 0.0 ) THEN
4423
4424	bud_lug(lsp) = 0.0_wp
4425
4426	ELSE
4427
4428	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4429
4430	bud_lug(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4431	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4432	ENDIF
4433
4434	ENDIF
4435	ENDDO
4436	ENDIF
4437	!
4438	!-- Windows
4439	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4440	!
4441	!-- No vegetation on windows:
4442	lai = 0.0_wp
4443	sai = 0.0_wp
4444
4445	slinnfac = 1.0_wp
4446	!
4447	!-- Get vd
4448	DO lsp = 1, nvar
4449	!
4450	!-- Initialize
4451	vs = 0.0_wp
4452	vd_lu = 0.0_wp
4453	rs = 0.0_wp
4454	rb = 0.0_wp
4455	rc_tot = 0.0_wp
4456	IF ( spc_names(lsp) == 'PM10' ) THEN
4457	part_type = 1
4458	!
4459	!-- Sedimentation velocity
4460	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4461	particle_pars(ind_p_size, part_type), &
4462	particle_pars(ind_p_slip, part_type), &
4463	visc)
4464
4465	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4466	particle_pars(ind_p_size, part_type), &
4467	particle_pars(ind_p_slip, part_type), &
4468	nwet, temp_tmp, dens, visc, &
4469	lud_dep, r_aero_surf, ustar_surf )
4470
4471	bud_lud(lsp) = - conc_ijk(lsp) * &
4472	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4473
4474	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4475	part_type = 2
4476	!
4477	!-- Sedimentation velocity
4478	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4479	particle_pars(ind_p_size, part_type), &
4480	particle_pars(ind_p_slip, part_type), &
4481	visc)
4482
4483	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4484	particle_pars(ind_p_size, part_type), &
4485	particle_pars(ind_p_slip, part_type), &
4486	nwet, temp_tmp, dens, visc, &
4487	lud_dep, &
4488	r_aero_surf, ustar_surf )
4489
4490	bud_lud(lsp) = - conc_ijk(lsp) * &
4491	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4492
4493	ELSE !< GASES
4494	!
4495	!-- Read spc_name of current species for gas PARAMETER
4496
4497	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4498	i_pspec = 0
4499	DO pspec = 1, nposp
4500	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4501	i_pspec = pspec
4502	END IF
4503	ENDDO
4504	ELSE
4505	!
4506	!-- For now species not deposited
4507	CYCLE
4508	ENDIF
4509	!
4510	!-- Factor used for conversion from ppb to ug/m3 :
4511	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4512	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4513	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4514	!-- thus:
4515	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4516	!-- Use density at k:
4517
4518	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4519	!
4520	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4521	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4522	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4523	!
4524	!-- Diffusivity for DEPAC relevant gases
4525	!-- Use default value
4526	diffusivity = 0.11e-4
4527	!
4528	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4529	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4530	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4531	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4532	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4533	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4534	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4535	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4536	!
4537	!-- Get quasi-laminar boundary layer resistance rb:
4538	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4539	z0h_surf, ustar_surf, diffusivity, rb )
4540	!
4541	!-- Get rc_tot
4542	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4543	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lud_dep, 2, &
4544	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4545	r_aero_surf , rb )
4546	!
4547	!-- Calculate budget
4548	IF ( rc_tot <= 0.0 ) THEN
4549
4550	bud_lud(lsp) = 0.0_wp
4551
4552	ELSE
4553
4554	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4555
4556	bud_lud(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4557	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4558	ENDIF
4559
4560	ENDIF
4561	ENDDO
4562	ENDIF
4563
4564
4565	bud = 0.0_wp
4566	!
4567	!-- Calculate overall budget for surface m and adapt concentration
4568	DO lsp = 1, nspec
4569
4570
4571	bud(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_luu(lsp) + &
4572	surf_usm_h%frac(ind_pav_green,m) * bud_lug(lsp) + &
4573	surf_usm_h%frac(ind_wat_win,m) * bud_lud(lsp)
4574	!
4575	!-- Compute new concentration
4576	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4577
4578	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4579
4580	ENDDO
4581
4582	ENDIF
4583
4584
4585	END SUBROUTINE chem_depo
4586
4587
4588	!------------------------------------------------------------------------------!
4589	! Description:
4590	! ------------
4591	!> Subroutine to compute total canopy (or surface) resistance Rc for gases
4592	!>
4593	!> DEPAC:
4594	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4595	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4596	!>
4597	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4598	!> van Zanten et al., 2010.
4599	!------------------------------------------------------------------------------!
4600	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, solar_rad, sinphi, &
4601	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, conc_ijk_ugm3, diffusivity, &
4602	ra, rb )
4603	!
4604	!-- Some of depac arguments are OPTIONAL:
4605	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4606	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4607	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4608	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4609	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4610	!--
4611	!-- C. compute effective Rc based on compensation points (used for OPS):
4612	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4613	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4614	!-- ra, rb, rc_eff)
4615	!-- X1. Extra (OPTIONAL) output variables:
4616	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4617	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4618	!-- ra, rb, rc_eff, &
4619	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4620	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4621	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4622	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4623	!-- ra, rb, rc_eff, &
4624	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4625	!-- calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4626
4627
4628	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4629	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4630	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4631	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4632	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4633	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4634	!< iratns = 1: low NH3/SO2
4635	!< iratns = 2: high NH3/SO2
4636