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source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 4227

Last change on this file since 4227 was 4227, checked in by gronemeier, 6 years ago
implement new palm_date_time_mod; replaced namelist parameters time_utc_init and day_of_year_init by origin_date_time
Property svn:keywords set to `Id`
File size: 233.3 KB

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

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