Home

Context Navigation

source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 4272

Last change on this file since 4272 was 4272, checked in by schwenkel, 5 years ago
further modularization of boundary conditions: moving boundary conditions to their modules
Property svn:keywords set to `Id`
File size: 234.7 KB

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

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

Download in other formats:

| Impressum | ©Leibniz Universität Hannover |