Home

Context Navigation

source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 4370

Last change on this file since 4370 was 4370, checked in by raasch, 5 years ago
bugfixes for previous commit: unused variables removed, Temperton-fft usage on GPU, openacc porting of vector version of Obukhov length calculation, collective read switched off on NEC to avoid hanging; some vector directives added in prognostic equations to force vectorization on Intel19 compiler, configuration files for NEC Aurora added
Property svn:keywords set to `Id`
File size: 236.5 KB

Line
1	!> @file chemistry_model_mod.f90
2	!------------------------------------------------------------------------------!
3	! This file is part of the PALM model system.
4	!
5	! PALM is free software: you can redistribute it and/or modify it under the
6	! terms of the GNU General Public License as published by the Free Software
7	! Foundation, either version 3 of the License, or (at your option) any later
8	! version.
9	!
10	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY
11	! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
12	! A PARTICULAR PURPOSE. See the GNU General Public License for more details.
13	!
14	! You should have received a copy of the GNU General Public License along with
15	! PALM. If not, see <http://www.gnu.org/licenses/>.
16	!
17	! Copyright 2017-2019 Leibniz Universitaet Hannover
18	! Copyright 2017-2019 Karlsruhe Institute of Technology
19	! Copyright 2017-2019 Freie Universitaet Berlin
20	!------------------------------------------------------------------------------!
21	!
22	! Current revisions:
23	! -----------------
24	!
25	!
26	! Former revisions:
27	! -----------------
28	! $Id: chemistry_model_mod.f90 4370 2020-01-10 14:00:44Z raasch $
29	! vector directives added to force vectorization on Intel19 compiler
30	!
31	! 4346 2019-12-18 11:55:56Z motisi
32	! Introduction of wall_flags_total_0, which currently sets bits based on static
33	! topography information used in wall_flags_static_0
34	!
35	! 4329 2019-12-10 15:46:36Z motisi
36	! Renamed wall_flags_0 to wall_flags_static_0
37	!
38	! 4306 2019-11-25 12:04:48Z banzhafs
39	! Corretion for r4304 commit
40	!
41	! 4304 2019-11-25 10:43:03Z banzhafs
42	! Precision clean-up in drydepo_aero_zhang_vd subroutine
43	!
44	! 4292 2019-11-11 13:04:50Z banzhafs
45	! Bugfix for r4290
46	!
47	! 4290 2019-11-11 12:06:14Z banzhafs
48	! Bugfix in sedimentation resistance calculation in drydepo_aero_zhang_vd subroutine
49	!
50	! 4273 2019-10-24 13:40:54Z monakurppa
51	! Add logical switches nesting_chem and nesting_offline_chem (both .TRUE.
52	! by default)
53	!
54	! 4272 2019-10-23 15:18:57Z schwenkel
55	! Further modularization of boundary conditions: moved boundary conditions to
56	! respective modules
57	!
58	! 4268 2019-10-17 11:29:38Z schwenkel
59	! Moving module specific boundary conditions from time_integration to module
60	!
61	! 4230 2019-09-11 13:58:14Z suehring
62	! Bugfix, initialize mean profiles also in restart runs. Also initialize
63	! array used for Runge-Kutta tendecies in restart runs.
64	!
65	! 4227 2019-09-10 18:04:34Z gronemeier
66	! implement new palm_date_time_mod
67	!
68	! 4182 2019-08-22 15:20:23Z scharf
69	! Corrected "Former revisions" section
70	!
71	! 4167 2019-08-16 11:01:48Z suehring
72	! Changed behaviour of masked output over surface to follow terrain and ignore
73	! buildings (J.Resler, T.Gronemeier)
74	!
75	!
76	! 4166 2019-08-16 07:54:21Z resler
77	! Bugfix in decycling
78	!
79	! 4115 2019-07-24 12:50:49Z suehring
80	! Fix faulty IF statement in decycling initialization
81	!
82	! 4110 2019-07-22 17:05:21Z suehring
83	! - Decycling boundary conditions are only set at the ghost points not on the
84	! prognostic grid points
85	! - Allocation and initialization of special advection flags cs_advc_flags_s
86	! used for chemistry. These are exclusively used for chemical species in
87	! order to distinguish from the usually-used flags which might be different
88	! when decycling is applied in combination with cyclic boundary conditions.
89	! Moreover, cs_advc_flags_s considers extended zones around buildings where
90	! first-order upwind scheme is applied for the horizontal advection terms,
91	! in order to overcome high concentration peaks due to stationary numerical
92	! oscillations caused by horizontal advection discretization.
93	!
94	! 4109 2019-07-22 17:00:34Z suehring
95	! Slightly revise setting of boundary conditions at horizontal walls, use
96	! data-structure offset index instead of pre-calculate it for each facing
97	!
98	! 4080 2019-07-09 18:17:37Z suehring
99	! Restore accidantly removed limitation to positive values
100	!
101	! 4079 2019-07-09 18:04:41Z suehring
102	! Application of monotonic flux limiter for the vertical scalar advection
103	! up to the topography top (only for the cache-optimized version at the
104	! moment).
105	!
106	! 4069 2019-07-01 14:05:51Z Giersch
107	! Masked output running index mid has been introduced as a local variable to
108	! avoid runtime error (Loop variable has been modified) in time_integration
109	!
110	! 4029 2019-06-14 14:04:35Z raasch
111	! nest_chemistry option removed
112	!
113	! 4004 2019-05-24 11:32:38Z suehring
114	! in subroutine chem_parin check emiss_lod / mod_emis only
115	! when emissions_anthropogenic is activated in namelist (E.C. Chan)
116	!
117	! 3968 2019-05-13 11:04:01Z suehring
118	! - added "emiss_lod" which serves the same function as "mode_emis"
119	! both will be synchronized with emiss_lod having pirority over
120	! mode_emis (see informational messages)
121	! - modified existing error message and introduced new informational messages
122	! - CM0436 - now also applies to invalid LOD settings
123	! - CM0463 - emiss_lod take precedence in case of conflict with mod_emis
124	! - CM0464 - emiss_lod valued assigned based on mode_emis if undefined
125	!
126	! 3930 2019-04-24 14:57:18Z forkel
127	! Changed chem_non_transport_physics to chem_non_advective_processes
128	!
129	!
130	! 3929 2019-04-24 12:52:08Z banzhafs
131	! Correct/complete module_interface introduction for chemistry model
132	! Add subroutine chem_exchange_horiz_bounds
133	! Bug fix deposition
134	!
135	! 3784 2019-03-05 14:16:20Z banzhafs
136	! 2D output of emission fluxes
137	!
138	! 3784 2019-03-05 14:16:20Z banzhafs
139	! Bugfix, uncomment erroneous commented variable used for dry deposition.
140	! Bugfix in 3D emission output.
141	!
142	! 3784 2019-03-05 14:16:20Z banzhafs
143	! Changes related to global restructuring of location messages and introduction
144	! of additional debug messages
145	!
146	! 3784 2019-03-05 14:16:20Z banzhafs
147	! some formatting of the deposition code
148	!
149	! 3784 2019-03-05 14:16:20Z banzhafs
150	! some formatting
151	!
152	! 3784 2019-03-05 14:16:20Z banzhafs
153	! added cs_mech to USE chem_gasphase_mod
154	!
155	! 3784 2019-03-05 14:16:20Z banzhafs
156	! renamed get_mechanismname to get_mechanism_name
157	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
158	!
159	! 3784 2019-03-05 14:16:20Z banzhafs
160	! Unused variables removed/taken care of
161	!
162	!
163	! 3784 2019-03-05 14:16:20Z forkel
164	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
165	!
166	!
167	! 3783 2019-03-05 13:23:50Z forkel
168	! Removed forgotte write statements an some unused variables (did not touch the
169	! parts related to deposition)
170	!
171	!
172	! 3780 2019-03-05 11:19:45Z forkel
173	! Removed READ from unit 10, added CALL get_mechanismname
174	!
175	!
176	! 3767 2019-02-27 08:18:02Z raasch
177	! unused variable for file index removed from rrd-subroutines parameter list
178	!
179	! 3738 2019-02-12 17:00:45Z suehring
180	! Clean-up debug prints
181	!
182	! 3737 2019-02-12 16:57:06Z suehring
183	! Enable mesoscale offline nesting for chemistry variables as well as
184	! initialization of chemistry via dynamic input file.
185	!
186	! 3719 2019-02-06 13:10:18Z kanani
187	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call
188	! to prognostic_equations for better overview
189	!
190	! 3700 2019-01-26 17:03:42Z knoop
191	! Some interface calls moved to module_interface + cleanup
192	!
193	! 3664 2019-01-09 14:00:37Z forkel
194	! Replaced misplaced location message by @todo
195	!
196	!
197	! 3654 2019-01-07 16:31:57Z suehring
198	! Disable misplaced location message
199	!
200	! 3652 2019-01-07 15:29:59Z forkel
201	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
202	!
203	! 2718 2018-01-02 08:49:38Z maronga
204	! Initial revision
205	!
206	!
207	!
208	!
209	! Authors:
210	! --------
211	! @author Renate Forkel
212	! @author Farah Kanani-Suehring
213	! @author Klaus Ketelsen
214	! @author Basit Khan
215	! @author Sabine Banzhaf
216	!
217	!
218	!------------------------------------------------------------------------------!
219	! Description:
220	! ------------
221	!> Chemistry model for PALM-4U
222	!> @todo Extend chem_species type by nspec and nvar as addititional elements (RF)
223	!> @todo Check possibility to reduce dimension of chem_species%conc from nspec to nvar (RF)
224	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
225	!> allowed to use the chemistry model in a precursor run and additionally
226	!> not using it in a main run
227	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
228	!> @todo Separate boundary conditions for each chem spcs to be implemented
229	!> @todo Currently only total concentration are calculated. Resolved, parameterized
230	!> and chemistry fluxes although partially and some completely coded but
231	!> are not operational/activated in this version. bK.
232	!> @todo slight differences in passive scalar and chem spcs when chem reactions
233	!> turned off. Need to be fixed. bK
234	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
235	!> @todo chemistry error messages
236	!
237	!------------------------------------------------------------------------------!
238
239	MODULE chemistry_model_mod
240
241	USE advec_s_pw_mod, &
242	ONLY: advec_s_pw
243
244	USE advec_s_up_mod, &
245	ONLY: advec_s_up
246
247	USE advec_ws, &
248	ONLY: advec_s_ws, ws_init_flags_scalar
249
250	USE diffusion_s_mod, &
251	ONLY: diffusion_s
252
253	USE kinds, &
254	ONLY: iwp, wp
255
256	USE indices, &
257	ONLY: advc_flags_s, &
258	nbgp, nx, nxl, nxlg, nxr, nxrg, ny, nyn, nyng, nys, nysg, nz, nzb, nzt, &
259	wall_flags_total_0
260
261	USE pegrid, &
262	ONLY: myid, threads_per_task
263
264	USE bulk_cloud_model_mod, &
265	ONLY: bulk_cloud_model
266
267	USE control_parameters, &
268	ONLY: bc_lr_cyc, bc_ns_cyc, &
269	bc_dirichlet_l, &
270	bc_dirichlet_n, &
271	bc_dirichlet_r, &
272	bc_dirichlet_s, &
273	bc_radiation_l, &
274	bc_radiation_n, &
275	bc_radiation_r, &
276	bc_radiation_s, &
277	debug_output, &
278	dt_3d, humidity, initializing_actions, message_string, &
279	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
280	max_pr_user, &
281	monotonic_limiter_z, &
282	scalar_advec, &
283	timestep_scheme, use_prescribed_profile_data, ws_scheme_sca, air_chemistry
284
285	USE arrays_3d, &
286	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
287
288	USE chem_gasphase_mod, &
289	ONLY: atol, chem_gasphase_integrate, cs_mech, get_mechanism_name, nkppctrl, &
290	nmaxfixsteps, nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
291
292	USE chem_modules
293
294	USE chem_photolysis_mod, &
295	ONLY: photolysis_control
296
297	USE cpulog, &
298	ONLY: cpu_log, log_point_s
299
300	USE statistics
301
302	USE surface_mod, &
303	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
304
305	IMPLICIT NONE
306
307	PRIVATE
308	SAVE
309
310	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1 !< pointer for swapping of timelevels for conc
311	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2 !< pointer for swapping of timelevels for conc
312	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3 !< pointer for swapping of timelevels for conc
313	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av !< averaged concentrations of chemical species
314	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1 !< pointer for phtolysis frequncies
315	!< (only 1 timelevel required)
316	INTEGER, DIMENSION(nkppctrl) :: icntrl !< 20 integer parameters for fine tuning KPP code
317	!< (e.g. solver type)
318	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< 20 real parameters for fine tuning of KPP code
319	!< (e.g starting internal timestep of solver)
320	!
321	!-- Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
322	!-- approproate for chemicals compounds since they may accumulate too much.
323	!-- If no proper boundary conditions from a DYNAMIC input file are available,
324	!-- de-cycling applies the initial profiles at the inflow boundaries for
325	!-- Dirichlet boundary conditions
326	LOGICAL :: decycle_chem_lr = .FALSE. !< switch for setting decycling in left-right direction
327	LOGICAL :: decycle_chem_ns = .FALSE. !< switch for setting decycling in south-norht direction
328	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
329	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
330	!< Decycling method at horizontal boundaries,
331	!< 1=left, 2=right, 3=south, 4=north
332	!< dirichlet = initial size distribution and
333	!< chemical composition set for the ghost and
334	!< first three layers
335	!< neumann = zero gradient
336
337	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
338
339	!
340	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
341	!
342	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
343	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
344	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
345	!
346	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
347	INTEGER(iwp) :: ilu_grass = 1
348	INTEGER(iwp) :: ilu_arable = 2
349	INTEGER(iwp) :: ilu_permanent_crops = 3
350	INTEGER(iwp) :: ilu_coniferous_forest = 4
351	INTEGER(iwp) :: ilu_deciduous_forest = 5
352	INTEGER(iwp) :: ilu_water_sea = 6
353	INTEGER(iwp) :: ilu_urban = 7
354	INTEGER(iwp) :: ilu_other = 8
355	INTEGER(iwp) :: ilu_desert = 9
356	INTEGER(iwp) :: ilu_ice = 10
357	INTEGER(iwp) :: ilu_savanna = 11
358	INTEGER(iwp) :: ilu_tropical_forest = 12
359	INTEGER(iwp) :: ilu_water_inland = 13
360	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
361	INTEGER(iwp) :: ilu_semi_natural_veg = 15
362
363	!
364	!-- NH3/SO2 ratio regimes:
365	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
366	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
367	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
368	!
369	!-- Default:
370	INTEGER, PARAMETER :: iratns_default = iratns_low
371	!
372	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
373	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
374	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
375	!
376	!-- Set temperatures per land use for f_temp
377	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
378	12.0, 0.0, -999., 12.0, 8.0/)
379	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
380	26.0, 20.0, -999., 26.0, 24.0 /)
381	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
382	40.0, 35.0, -999., 40.0, 39.0 /)
383	!
384	!-- Set f_min:
385	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, &
386	0.1, -999., 0.01, 0.04/)
387
388	!
389	!-- Set maximal conductance (m/s)
390	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
391	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
392	270., 150., -999., 300., 422./)/41000.
393	!
394	!-- Set max, min for vapour pressure deficit vpd
395	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, &
396	1.0, -999., 0.9, 2.8/)
397	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, &
398	3.25, -999., 2.8, 4.5/)
399
400	PUBLIC nreact
401	PUBLIC nspec !< number of gas phase chemical species including constant compound (e.g. N2)
402	PUBLIC nvar !< number of variable gas phase chemical species (nvar <= nspec)
403	PUBLIC spc_names !< names of gas phase chemical species (come from KPP) (come from KPP)
404	PUBLIC spec_conc_2
405	!
406	!-- Interface section
407	INTERFACE chem_3d_data_averaging
408	MODULE PROCEDURE chem_3d_data_averaging
409	END INTERFACE chem_3d_data_averaging
410
411	INTERFACE chem_boundary_conds
412	MODULE PROCEDURE chem_boundary_conds
413	MODULE PROCEDURE chem_boundary_conds_decycle
414	END INTERFACE chem_boundary_conds
415
416	INTERFACE chem_boundary_conditions
417	MODULE PROCEDURE chem_boundary_conditions
418	END INTERFACE chem_boundary_conditions
419
420	INTERFACE chem_check_data_output
421	MODULE PROCEDURE chem_check_data_output
422	END INTERFACE chem_check_data_output
423
424	INTERFACE chem_data_output_2d
425	MODULE PROCEDURE chem_data_output_2d
426	END INTERFACE chem_data_output_2d
427
428	INTERFACE chem_data_output_3d
429	MODULE PROCEDURE chem_data_output_3d
430	END INTERFACE chem_data_output_3d
431
432	INTERFACE chem_data_output_mask
433	MODULE PROCEDURE chem_data_output_mask
434	END INTERFACE chem_data_output_mask
435
436	INTERFACE chem_check_data_output_pr
437	MODULE PROCEDURE chem_check_data_output_pr
438	END INTERFACE chem_check_data_output_pr
439
440	INTERFACE chem_check_parameters
441	MODULE PROCEDURE chem_check_parameters
442	END INTERFACE chem_check_parameters
443
444	INTERFACE chem_define_netcdf_grid
445	MODULE PROCEDURE chem_define_netcdf_grid
446	END INTERFACE chem_define_netcdf_grid
447
448	INTERFACE chem_header
449	MODULE PROCEDURE chem_header
450	END INTERFACE chem_header
451
452	INTERFACE chem_init_arrays
453	MODULE PROCEDURE chem_init_arrays
454	END INTERFACE chem_init_arrays
455
456	INTERFACE chem_init
457	MODULE PROCEDURE chem_init
458	END INTERFACE chem_init
459
460	INTERFACE chem_init_profiles
461	MODULE PROCEDURE chem_init_profiles
462	END INTERFACE chem_init_profiles
463
464	INTERFACE chem_integrate
465	MODULE PROCEDURE chem_integrate_ij
466	END INTERFACE chem_integrate
467
468	INTERFACE chem_parin
469	MODULE PROCEDURE chem_parin
470	END INTERFACE chem_parin
471
472	INTERFACE chem_actions
473	MODULE PROCEDURE chem_actions
474	MODULE PROCEDURE chem_actions_ij
475	END INTERFACE chem_actions
476
477	INTERFACE chem_non_advective_processes
478	MODULE PROCEDURE chem_non_advective_processes
479	MODULE PROCEDURE chem_non_advective_processes_ij
480	END INTERFACE chem_non_advective_processes
481
482	INTERFACE chem_exchange_horiz_bounds
483	MODULE PROCEDURE chem_exchange_horiz_bounds
484	END INTERFACE chem_exchange_horiz_bounds
485
486	INTERFACE chem_prognostic_equations
487	MODULE PROCEDURE chem_prognostic_equations
488	MODULE PROCEDURE chem_prognostic_equations_ij
489	END INTERFACE chem_prognostic_equations
490
491	INTERFACE chem_rrd_local
492	MODULE PROCEDURE chem_rrd_local
493	END INTERFACE chem_rrd_local
494
495	INTERFACE chem_statistics
496	MODULE PROCEDURE chem_statistics
497	END INTERFACE chem_statistics
498
499	INTERFACE chem_swap_timelevel
500	MODULE PROCEDURE chem_swap_timelevel
501	END INTERFACE chem_swap_timelevel
502
503	INTERFACE chem_wrd_local
504	MODULE PROCEDURE chem_wrd_local
505	END INTERFACE chem_wrd_local
506
507	INTERFACE chem_depo
508	MODULE PROCEDURE chem_depo
509	END INTERFACE chem_depo
510
511	INTERFACE drydepos_gas_depac
512	MODULE PROCEDURE drydepos_gas_depac
513	END INTERFACE drydepos_gas_depac
514
515	INTERFACE rc_special
516	MODULE PROCEDURE rc_special
517	END INTERFACE rc_special
518
519	INTERFACE rc_gw
520	MODULE PROCEDURE rc_gw
521	END INTERFACE rc_gw
522
523	INTERFACE rw_so2
524	MODULE PROCEDURE rw_so2
525	END INTERFACE rw_so2
526
527	INTERFACE rw_nh3_sutton
528	MODULE PROCEDURE rw_nh3_sutton
529	END INTERFACE rw_nh3_sutton
530
531	INTERFACE rw_constant
532	MODULE PROCEDURE rw_constant
533	END INTERFACE rw_constant
534
535	INTERFACE rc_gstom
536	MODULE PROCEDURE rc_gstom
537	END INTERFACE rc_gstom
538
539	INTERFACE rc_gstom_emb
540	MODULE PROCEDURE rc_gstom_emb
541	END INTERFACE rc_gstom_emb
542
543	INTERFACE par_dir_diff
544	MODULE PROCEDURE par_dir_diff
545	END INTERFACE par_dir_diff
546
547	INTERFACE rc_get_vpd
548	MODULE PROCEDURE rc_get_vpd
549	END INTERFACE rc_get_vpd
550
551	INTERFACE rc_gsoil_eff
552	MODULE PROCEDURE rc_gsoil_eff
553	END INTERFACE rc_gsoil_eff
554
555	INTERFACE rc_rinc
556	MODULE PROCEDURE rc_rinc
557	END INTERFACE rc_rinc
558
559	INTERFACE rc_rctot
560	MODULE PROCEDURE rc_rctot
561	END INTERFACE rc_rctot
562
563	! INTERFACE rc_comp_point_rc_eff
564	! MODULE PROCEDURE rc_comp_point_rc_eff
565	! END INTERFACE rc_comp_point_rc_eff
566
567	INTERFACE drydepo_aero_zhang_vd
568	MODULE PROCEDURE drydepo_aero_zhang_vd
569	END INTERFACE drydepo_aero_zhang_vd
570
571	INTERFACE get_rb_cell
572	MODULE PROCEDURE get_rb_cell
573	END INTERFACE get_rb_cell
574
575
576
577	PUBLIC chem_3d_data_averaging, chem_boundary_conds, chem_boundary_conditions, &
578	chem_boundary_conds_decycle, chem_check_data_output, &
579	chem_check_data_output_pr, chem_check_parameters, &
580	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
581	chem_define_netcdf_grid, chem_header, chem_init, chem_init_arrays, &
582	chem_init_profiles, chem_integrate, chem_parin, &
583	chem_actions, chem_prognostic_equations, chem_rrd_local, &
584	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo, &
585	chem_non_advective_processes, chem_exchange_horiz_bounds
586
587	CONTAINS
588
589
590	!------------------------------------------------------------------------------!
591	! Description:
592	! ------------
593	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
594	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
595	!> the allocation is required (in any mode). Attention: If you just specify an
596	!> averaged output quantity in the _p3dr file during restarts the first output
597	!> includes the time between the beginning of the restart run and the first
598	!> output time (not necessarily the whole averaging_interval you have
599	!> specified in your _p3d/_p3dr file )
600	!------------------------------------------------------------------------------!
601	SUBROUTINE chem_3d_data_averaging( mode, variable )
602
603
604	USE control_parameters
605
606	CHARACTER (LEN=*) :: mode !<
607	CHARACTER (LEN=*) :: variable !<
608
609	LOGICAL :: match_def !< flag indicating default-type surface
610	LOGICAL :: match_lsm !< flag indicating natural-type surface
611	LOGICAL :: match_usm !< flag indicating urban-type surface
612
613	INTEGER(iwp) :: i !< grid index x direction
614	INTEGER(iwp) :: j !< grid index y direction
615	INTEGER(iwp) :: k !< grid index z direction
616	INTEGER(iwp) :: m !< running index surface type
617	INTEGER(iwp) :: lsp !< running index for chem spcs
618
619	IF ( (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_') ) THEN
620
621	IF ( mode == 'allocate' ) THEN
622
623	DO lsp = 1, nspec
624	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
625	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
626	chem_species(lsp)%conc_av = 0.0_wp
627	ENDIF
628	ENDDO
629
630	ELSEIF ( mode == 'sum' ) THEN
631
632	DO lsp = 1, nspec
633	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
634	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
635	DO i = nxlg, nxrg
636	DO j = nysg, nyng
637	DO k = nzb, nzt+1
638	chem_species(lsp)%conc_av(k,j,i) = &
639	chem_species(lsp)%conc_av(k,j,i) + &
640	chem_species(lsp)%conc(k,j,i)
641	ENDDO
642	ENDDO
643	ENDDO
644	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
645	DO i = nxl, nxr
646	DO j = nys, nyn
647	match_def = surf_def_h(0)%start_index(j,i) <= &
648	surf_def_h(0)%end_index(j,i)
649	match_lsm = surf_lsm_h%start_index(j,i) <= &
650	surf_lsm_h%end_index(j,i)
651	match_usm = surf_usm_h%start_index(j,i) <= &
652	surf_usm_h%end_index(j,i)
653
654	IF ( match_def ) THEN
655	m = surf_def_h(0)%end_index(j,i)
656	chem_species(lsp)%cssws_av(j,i) = &
657	chem_species(lsp)%cssws_av(j,i) + &
658	surf_def_h(0)%cssws(lsp,m)
659	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
660	m = surf_lsm_h%end_index(j,i)
661	chem_species(lsp)%cssws_av(j,i) = &
662	chem_species(lsp)%cssws_av(j,i) + &
663	surf_lsm_h%cssws(lsp,m)
664	ELSEIF ( match_usm ) THEN
665	m = surf_usm_h%end_index(j,i)
666	chem_species(lsp)%cssws_av(j,i) = &
667	chem_species(lsp)%cssws_av(j,i) + &
668	surf_usm_h%cssws(lsp,m)
669	ENDIF
670	ENDDO
671	ENDDO
672	ENDIF
673	ENDDO
674
675	ELSEIF ( mode == 'average' ) THEN
676
677	DO lsp = 1, nspec
678	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
679	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
680	DO i = nxlg, nxrg
681	DO j = nysg, nyng
682	DO k = nzb, nzt+1
683	chem_species(lsp)%conc_av(k,j,i) = &
684	chem_species(lsp)%conc_av(k,j,i) / &
685	REAL( average_count_3d, KIND=wp )
686	ENDDO
687	ENDDO
688	ENDDO
689
690	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
691	DO i = nxlg, nxrg
692	DO j = nysg, nyng
693	chem_species(lsp)%cssws_av(j,i) = &
694	chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
695	ENDDO
696	ENDDO
697	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
698	ENDIF
699	ENDDO
700	ENDIF
701
702	ENDIF
703
704	END SUBROUTINE chem_3d_data_averaging
705
706
707	!------------------------------------------------------------------------------!
708	! Description:
709	! ------------
710	!> Subroutine to initialize and set all boundary conditions for chemical species
711	!------------------------------------------------------------------------------!
712	SUBROUTINE chem_boundary_conds( mode )
713
714	USE control_parameters, &
715	ONLY: bc_radiation_l, bc_radiation_n, bc_radiation_r, bc_radiation_s
716
717	USE arrays_3d, &
718	ONLY: dzu
719
720	USE surface_mod, &
721	ONLY: bc_h
722
723	CHARACTER (LEN=*), INTENT(IN) :: mode
724	INTEGER(iwp) :: i !< grid index x direction.
725	INTEGER(iwp) :: j !< grid index y direction.
726	INTEGER(iwp) :: k !< grid index z direction.
727	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
728	INTEGER(iwp) :: m !< running index surface elements.
729	INTEGER(iwp) :: lsp !< running index for chem spcs.
730
731
732	SELECT CASE ( TRIM( mode ) )
733	CASE ( 'init' )
734
735	IF ( bc_cs_b == 'dirichlet' ) THEN
736	ibc_cs_b = 0
737	ELSEIF ( bc_cs_b == 'neumann' ) THEN
738	ibc_cs_b = 1
739	ELSE
740	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
741	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 )
742	ENDIF
743	!
744	!-- Set Integer flags and check for possible erroneous settings for top
745	!-- boundary condition.
746	IF ( bc_cs_t == 'dirichlet' ) THEN
747	ibc_cs_t = 0
748	ELSEIF ( bc_cs_t == 'neumann' ) THEN
749	ibc_cs_t = 1
750	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
751	ibc_cs_t = 2
752	ELSEIF ( bc_cs_t == 'nested' ) THEN
753	ibc_cs_t = 3
754	ELSE
755	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
756	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
757	ENDIF
758
759	CASE ( 'set_bc_bottomtop' )
760	!
761	!-- Boundary condtions for chemical species at horizontal walls
762	DO lsp = 1, nspec
763	IF ( ibc_cs_b == 0 ) THEN
764	DO l = 0, 1
765	!$OMP PARALLEL DO PRIVATE( i, j, k )
766	DO m = 1, bc_h(l)%ns
767	i = bc_h(l)%i(m)
768	j = bc_h(l)%j(m)
769	k = bc_h(l)%k(m)
770	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
771	chem_species(lsp)%conc(k+bc_h(l)%koff,j,i)
772	ENDDO
773	ENDDO
774
775	ELSEIF ( ibc_cs_b == 1 ) THEN
776	!
777	!-- in boundary_conds there is som extra loop over m here for passive tracer
778	DO l = 0, 1
779	!$OMP PARALLEL DO PRIVATE( i, j, k )
780	DO m = 1, bc_h(l)%ns
781	i = bc_h(l)%i(m)
782	j = bc_h(l)%j(m)
783	k = bc_h(l)%k(m)
784	chem_species(lsp)%conc_p(k+bc_h(l)%koff,j,i) = &
785	chem_species(lsp)%conc_p(k,j,i)
786
787	ENDDO
788	ENDDO
789	ENDIF
790	ENDDO ! end lsp loop
791	!
792	!-- Top boundary conditions for chemical species - Should this not be done for all species?
793	IF ( ibc_cs_t == 0 ) THEN
794	DO lsp = 1, nspec
795	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
796	ENDDO
797	ELSEIF ( ibc_cs_t == 1 ) THEN
798	DO lsp = 1, nspec
799	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
800	ENDDO
801	ELSEIF ( ibc_cs_t == 2 ) THEN
802	DO lsp = 1, nspec
803	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
804	ENDDO
805	ENDIF
806
807	CASE ( 'set_bc_lateral' )
808	!
809	!-- Lateral boundary conditions for chem species at inflow boundary
810	!-- are automatically set when chem_species concentration is
811	!-- initialized. The initially set value at the inflow boundary is not
812	!-- touched during time integration, hence, this boundary value remains
813	!-- at a constant value, which is the concentration that flows into the
814	!-- domain.
815	!-- Lateral boundary conditions for chem species at outflow boundary
816
817	IF ( bc_radiation_s ) THEN
818	DO lsp = 1, nspec
819	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
820	ENDDO
821	ELSEIF ( bc_radiation_n ) THEN
822	DO lsp = 1, nspec
823	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
824	ENDDO
825	ELSEIF ( bc_radiation_l ) THEN
826	DO lsp = 1, nspec
827	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
828	ENDDO
829	ELSEIF ( bc_radiation_r ) THEN
830	DO lsp = 1, nspec
831	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
832	ENDDO
833	ENDIF
834
835	END SELECT
836
837	END SUBROUTINE chem_boundary_conds
838
839	!------------------------------------------------------------------------------!
840	! Description:
841	! ------------
842	!> Subroutine for boundary conditions
843	!------------------------------------------------------------------------------!
844	SUBROUTINE chem_boundary_conditions
845
846	IMPLICIT NONE
847
848	INTEGER(iwp) :: lsp !<
849	INTEGER(iwp) :: lsp_usr !<
850
851	!
852	!-- Top/bottom boundary conditions for chemical species
853	CALL chem_boundary_conds( 'set_bc_bottomtop' )
854	!
855	!-- Lateral boundary conditions for chemical species
856	CALL chem_boundary_conds( 'set_bc_lateral' )
857
858	!
859	!-- Boundary conditions for prognostic quantitites of other modules:
860	!-- Here, only decycling is carried out
861	DO lsp = 1, nvar
862	lsp_usr = 1
863	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' )
864	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN
865	CALL chem_boundary_conds( chem_species(lsp)%conc_p, &
866	chem_species(lsp)%conc_pr_init )
867	ENDIF
868	lsp_usr = lsp_usr + 1
869	ENDDO
870	ENDDO
871
872
873	END SUBROUTINE chem_boundary_conditions
874
875	!------------------------------------------------------------------------------!
876	! Description:
877	! ------------
878	!> Boundary conditions for prognostic variables in chemistry: decycling in the
879	!> x-direction-
880	!> Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
881	!> approproate for chemicals compounds since they may accumulate too much.
882	!> If no proper boundary conditions from a DYNAMIC input file are available,
883	!> de-cycling applies the initial profiles at the inflow boundaries for
884	!> Dirichlet boundary conditions
885	!------------------------------------------------------------------------------!
886	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
887
888	USE control_parameters, &
889	ONLY: nesting_offline
890
891	INTEGER(iwp) :: boundary !<
892	INTEGER(iwp) :: ee !<
893	INTEGER(iwp) :: copied !<
894	INTEGER(iwp) :: i !<
895	INTEGER(iwp) :: j !<
896	INTEGER(iwp) :: k !<
897	INTEGER(iwp) :: ss !<
898
899	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
900	REAL(wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: cs_3d
901	REAL(wp) :: flag !< flag to mask topography grid points
902
903
904	flag = 0.0_wp
905	!
906	!-- Skip input if forcing from a larger-scale model is applied
907	IF ( nesting_offline .AND. nesting_offline_chem ) RETURN
908	!
909	!-- Left and right boundaries
910	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
911
912	DO boundary = 1, 2
913
914	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
915	!
916	!-- Initial profile is copied to ghost and first three layers
917	ss = 1
918	ee = 0
919	IF ( boundary == 1 .AND. nxl == 0 ) THEN
920	ss = nxlg
921	ee = nxl-1
922	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
923	ss = nxr+1
924	ee = nxrg
925	ENDIF
926
927	DO i = ss, ee
928	DO j = nysg, nyng
929	DO k = nzb+1, nzt
930	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
931	cs_3d(k,j,i) = cs_pr_init(k) * flag
932	ENDDO
933	ENDDO
934	ENDDO
935
936	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
937	!
938	!-- The value at the boundary is copied to the ghost layers to simulate
939	!-- an outlet with zero gradient
940	ss = 1
941	ee = 0
942	IF ( boundary == 1 .AND. nxl == 0 ) THEN
943	ss = nxlg
944	ee = nxl-1
945	copied = nxl
946	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
947	ss = nxr+1
948	ee = nxrg
949	copied = nxr
950	ENDIF
951
952	DO i = ss, ee
953	DO j = nysg, nyng
954	DO k = nzb+1, nzt
955	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
956	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
957	ENDDO
958	ENDDO
959	ENDDO
960
961	ELSE
962	WRITE(message_string,*) &
963	'unknown decycling method: decycle_method (', &
964	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
965	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
966	1, 2, 0, 6, 0 )
967	ENDIF
968	ENDDO
969	ENDIF
970	!
971	!-- South and north boundaries
972	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
973
974	DO boundary = 3, 4
975
976	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
977	!
978	!-- Initial profile is copied to ghost and first three layers
979	ss = 1
980	ee = 0
981	IF ( boundary == 3 .AND. nys == 0 ) THEN
982	ss = nysg
983	ee = nys-1
984	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
985	ss = nyn+1
986	ee = nyng
987	ENDIF
988
989	DO i = nxlg, nxrg
990	DO j = ss, ee
991	DO k = nzb+1, nzt
992	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
993	cs_3d(k,j,i) = cs_pr_init(k) * flag
994	ENDDO
995	ENDDO
996	ENDDO
997
998
999	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
1000	!
1001	!-- The value at the boundary is copied to the ghost layers to simulate
1002	!-- an outlet with zero gradient
1003	ss = 1
1004	ee = 0
1005	IF ( boundary == 3 .AND. nys == 0 ) THEN
1006	ss = nysg
1007	ee = nys-1
1008	copied = nys
1009	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1010	ss = nyn+1
1011	ee = nyng
1012	copied = nyn
1013	ENDIF
1014
1015	DO i = nxlg, nxrg
1016	DO j = ss, ee
1017	DO k = nzb+1, nzt
1018	flag = MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
1019	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
1020	ENDDO
1021	ENDDO
1022	ENDDO
1023
1024	ELSE
1025	WRITE(message_string,*) &
1026	'unknown decycling method: decycle_method (', &
1027	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1028	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
1029	1, 2, 0, 6, 0 )
1030	ENDIF
1031	ENDDO
1032	ENDIF
1033
1034
1035	END SUBROUTINE chem_boundary_conds_decycle
1036
1037
1038	!------------------------------------------------------------------------------!
1039	! Description:
1040	! ------------
1041	!> Subroutine for checking data output for chemical species
1042	!------------------------------------------------------------------------------!
1043	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1044
1045
1046	CHARACTER (LEN=*) :: unit !<
1047	CHARACTER (LEN=*) :: var !<
1048
1049	INTEGER(iwp) :: i
1050	INTEGER(iwp) :: lsp
1051	INTEGER(iwp) :: ilen
1052	INTEGER(iwp) :: k
1053
1054	CHARACTER(LEN=16) :: spec_name
1055
1056	!
1057	!-- Next statement is to avoid compiler warnings about unused variables
1058	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1059
1060	unit = 'illegal'
1061
1062	spec_name = TRIM( var(4:) ) !< var 1:3 is 'kc_' or 'em_'.
1063
1064	IF ( TRIM( var(1:3) ) == 'em_' ) THEN
1065	DO lsp=1,nspec
1066	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1067	unit = 'mol m-2 s-1'
1068	ENDIF
1069	!
1070	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1071	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1072	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1073	IF (spec_name(1:2) == 'PM') THEN
1074	unit = 'kg m-2 s-1'
1075	ENDIF
1076	ENDDO
1077
1078	ELSE
1079
1080	DO lsp=1,nspec
1081	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1082	unit = 'ppm'
1083	ENDIF
1084	!
1085	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1086	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1087	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1088	IF (spec_name(1:2) == 'PM') THEN
1089	unit = 'kg m-3'
1090	ENDIF
1091	ENDDO
1092
1093	DO lsp=1,nphot
1094	IF (TRIM( spec_name ) == TRIM( phot_frequen(lsp)%name ) ) THEN
1095	unit = 'sec-1'
1096	ENDIF
1097	ENDDO
1098	ENDIF
1099
1100
1101	RETURN
1102	END SUBROUTINE chem_check_data_output
1103
1104
1105	!------------------------------------------------------------------------------!
1106	! Description:
1107	! ------------
1108	!> Subroutine for checking data output of profiles for chemistry model
1109	!------------------------------------------------------------------------------!
1110	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1111
1112	USE arrays_3d
1113
1114	USE control_parameters, &
1115	ONLY: data_output_pr, message_string
1116
1117	USE profil_parameter
1118
1119	USE statistics
1120
1121
1122	CHARACTER (LEN=*) :: unit !<
1123	CHARACTER (LEN=*) :: variable !<
1124	CHARACTER (LEN=*) :: dopr_unit
1125	CHARACTER (LEN=16) :: spec_name
1126
1127	INTEGER(iwp) :: var_count, lsp !<
1128
1129
1130	spec_name = TRIM( variable(4:) )
1131
1132	IF ( .NOT. air_chemistry ) THEN
1133	message_string = 'data_output_pr = ' // &
1134	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1135	'lemented for air_chemistry = .FALSE.'
1136	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1137
1138	ELSE
1139	DO lsp = 1, nspec
1140	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1141	cs_pr_count = cs_pr_count+1
1142	cs_pr_index(cs_pr_count) = lsp
1143	dopr_index(var_count) = pr_palm+cs_pr_count
1144	dopr_unit = 'ppm'
1145	IF (spec_name(1:2) == 'PM') THEN
1146	dopr_unit = 'kg m-3'
1147	ENDIF
1148	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1149	unit = dopr_unit
1150	ENDIF
1151	ENDDO
1152	ENDIF
1153
1154	END SUBROUTINE chem_check_data_output_pr
1155
1156
1157	!------------------------------------------------------------------------------!
1158	! Description:
1159	! ------------
1160	!> Check parameters routine for chemistry_model_mod
1161	!------------------------------------------------------------------------------!
1162	SUBROUTINE chem_check_parameters
1163
1164
1165	LOGICAL :: found
1166	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1167	INTEGER (iwp) :: lsp !< running index for chem spcs.
1168	!
1169	!-- check for chemical reactions status
1170	IF ( chem_gasphase_on ) THEN
1171	message_string = 'Chemical reactions: ON'
1172	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1173	ELSEIF ( .NOT. (chem_gasphase_on) ) THEN
1174	message_string = 'Chemical reactions: OFF'
1175	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1176	ENDIF
1177	!
1178	!-- check for chemistry time-step
1179	IF ( call_chem_at_all_substeps ) THEN
1180	message_string = 'Chemistry is calculated at all meteorology time-step'
1181	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1182	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1183	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1184	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1185	ENDIF
1186	!
1187	!-- check for photolysis scheme
1188	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1189	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1190	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1191	ENDIF
1192	!
1193	!-- check for decycling of chem species
1194	IF ( (.NOT. any(decycle_method == 'neumann') ) .AND. (.NOT. any(decycle_method == 'dirichlet') ) ) THEN
1195	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1196	// 'dirichlet &available for decycling chemical species '
1197	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1198	ENDIF
1199	!
1200	!-- check for chemical mechanism used
1201	CALL get_mechanism_name
1202	IF ( chem_mechanism /= TRIM( cs_mech ) ) THEN
1203	message_string = 'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1204	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1205	ENDIF
1206	!
1207	!-- If nesting_chem = .F., set top boundary condition to its default value
1208	IF ( .NOT. nesting_chem .AND. ibc_cs_t == 3 ) THEN
1209	ibc_cs_t = 2
1210	bc_cs_t = 'initial_gradient'
1211	ENDIF
1212	!
1213	!-- chem_check_parameters is called before the array chem_species is allocated!
1214	!-- temporary switch of this part of the check
1215	! RETURN !bK commented
1216
1217	CALL chem_init_internal
1218	!
1219	!-- check for initial chem species input
1220	lsp_usr = 1
1221	lsp = 1
1222	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1223	found = .FALSE.
1224	DO lsp = 1, nvar
1225	IF ( TRIM( cs_name (lsp_usr) ) == TRIM( chem_species(lsp)%name) ) THEN
1226	found = .TRUE.
1227	EXIT
1228	ENDIF
1229	ENDDO
1230	IF ( .NOT. found ) THEN
1231	message_string = 'Unused/incorrect input for initial surface value: ' // &
1232	TRIM( cs_name(lsp_usr) )
1233	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1234	ENDIF
1235	lsp_usr = lsp_usr + 1
1236	ENDDO
1237	!
1238	!-- check for surface emission flux chem species
1239	lsp_usr = 1
1240	lsp = 1
1241	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1242	found = .FALSE.
1243	DO lsp = 1, nvar
1244	IF ( TRIM( surface_csflux_name (lsp_usr) ) == TRIM( chem_species(lsp)%name ) ) THEN
1245	found = .TRUE.
1246	EXIT
1247	ENDIF
1248	ENDDO
1249	IF ( .NOT. found ) THEN
1250	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1251	// TRIM( surface_csflux_name(lsp_usr) )
1252	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1253	ENDIF
1254	lsp_usr = lsp_usr + 1
1255	ENDDO
1256
1257	END SUBROUTINE chem_check_parameters
1258
1259
1260	!------------------------------------------------------------------------------!
1261	! Description:
1262	! ------------
1263	!> Subroutine defining 2D output variables for chemical species
1264	!> @todo: Remove "mode" from argument list, not used.
1265	!------------------------------------------------------------------------------!
1266	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1267	two_d, nzb_do, nzt_do, fill_value )
1268
1269
1270	CHARACTER (LEN=*) :: grid !<
1271	CHARACTER (LEN=*) :: mode !<
1272	CHARACTER (LEN=*) :: variable !<
1273	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1274	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1275	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1276	LOGICAL :: found !<
1277	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1278	REAL(wp) :: fill_value
1279	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1280
1281	!
1282	!-- local variables.
1283	CHARACTER(LEN=16) :: spec_name
1284	INTEGER(iwp) :: lsp
1285	INTEGER(iwp) :: i !< grid index along x-direction
1286	INTEGER(iwp) :: j !< grid index along y-direction
1287	INTEGER(iwp) :: k !< grid index along z-direction
1288	INTEGER(iwp) :: m !< running indices for surfaces
1289	INTEGER(iwp) :: char_len !< length of a character string
1290	!
1291	!-- Next statement is to avoid compiler warnings about unused variables
1292	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1293
1294	found = .FALSE.
1295	char_len = LEN_TRIM( variable )
1296
1297	spec_name = TRIM( variable(4:char_len-3) )
1298	!
1299	!-- Output of emission values, i.e. surface fluxes cssws.
1300	IF ( variable(1:3) == 'em_' ) THEN
1301
1302	local_pf = 0.0_wp
1303
1304	DO lsp = 1, nvar
1305	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1306	!
1307	!-- No average output for now.
1308	DO m = 1, surf_lsm_h%ns
1309	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) = &
1310	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) &
1311	+ surf_lsm_h%cssws(lsp,m)
1312	ENDDO
1313	DO m = 1, surf_usm_h%ns
1314	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) = &
1315	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) &
1316	+ surf_usm_h%cssws(lsp,m)
1317	ENDDO
1318	grid = 'zu'
1319	found = .TRUE.
1320	ENDIF
1321	ENDDO
1322
1323	ELSE
1324
1325	DO lsp=1,nspec
1326	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) .AND. &
1327	( (variable(char_len-2:) == '_xy') .OR. &
1328	(variable(char_len-2:) == '_xz') .OR. &
1329	(variable(char_len-2:) == '_yz') ) ) THEN
1330	!
1331	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1332	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1333	! TRIM( chem_species(lsp)%name )
1334	IF (av == 0) THEN
1335	DO i = nxl, nxr
1336	DO j = nys, nyn
1337	DO k = nzb_do, nzt_do
1338	local_pf(i,j,k) = MERGE( &
1339	chem_species(lsp)%conc(k,j,i), &
1340	REAL( fill_value, KIND = wp ), &
1341	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1342	ENDDO
1343	ENDDO
1344	ENDDO
1345
1346	ELSE
1347	DO i = nxl, nxr
1348	DO j = nys, nyn
1349	DO k = nzb_do, nzt_do
1350	local_pf(i,j,k) = MERGE( &
1351	chem_species(lsp)%conc_av(k,j,i), &
1352	REAL( fill_value, KIND = wp ), &
1353	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1354	ENDDO
1355	ENDDO
1356	ENDDO
1357	ENDIF
1358	grid = 'zu'
1359	found = .TRUE.
1360	ENDIF
1361	ENDDO
1362	ENDIF
1363
1364	RETURN
1365
1366	END SUBROUTINE chem_data_output_2d
1367
1368
1369	!------------------------------------------------------------------------------!
1370	! Description:
1371	! ------------
1372	!> Subroutine defining 3D output variables for chemical species
1373	!------------------------------------------------------------------------------!
1374	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1375
1376
1377	USE surface_mod
1378
1379	CHARACTER (LEN=*) :: variable !<
1380	INTEGER(iwp) :: av !<
1381	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1382	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1383
1384	LOGICAL :: found !<
1385
1386	REAL(wp) :: fill_value !<
1387	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1388	!
1389	!-- local variables
1390	CHARACTER(LEN=16) :: spec_name
1391	INTEGER(iwp) :: i
1392	INTEGER(iwp) :: j
1393	INTEGER(iwp) :: k
1394	INTEGER(iwp) :: m !< running indices for surfaces
1395	INTEGER(iwp) :: l
1396	INTEGER(iwp) :: lsp !< running index for chem spcs
1397
1398
1399	found = .FALSE.
1400	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1401	RETURN
1402	ENDIF
1403
1404	spec_name = TRIM( variable(4:) )
1405
1406	IF ( variable(1:3) == 'em_' ) THEN
1407
1408	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1409	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1410
1411	local_pf = 0.0_wp
1412	!
1413	!-- no average for now
1414	DO m = 1, surf_usm_h%ns
1415	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1416	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1417	ENDDO
1418	DO m = 1, surf_lsm_h%ns
1419	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1420	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1421	ENDDO
1422	DO l = 0, 3
1423	DO m = 1, surf_usm_v(l)%ns
1424	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1425	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)
1426	ENDDO
1427	DO m = 1, surf_lsm_v(l)%ns
1428	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1429	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)
1430	ENDDO
1431	ENDDO
1432	found = .TRUE.
1433	ENDIF
1434	ENDDO
1435	ELSE
1436	DO lsp = 1, nspec
1437	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1438	!
1439	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1440	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1441	! TRIM( chem_species(lsp)%name )
1442	IF (av == 0) THEN
1443	DO i = nxl, nxr
1444	DO j = nys, nyn
1445	DO k = nzb_do, nzt_do
1446	local_pf(i,j,k) = MERGE( &
1447	chem_species(lsp)%conc(k,j,i), &
1448	REAL( fill_value, KIND = wp ), &
1449	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1450	ENDDO
1451	ENDDO
1452	ENDDO
1453
1454	ELSE
1455
1456	DO i = nxl, nxr
1457	DO j = nys, nyn
1458	DO k = nzb_do, nzt_do
1459	local_pf(i,j,k) = MERGE( &
1460	chem_species(lsp)%conc_av(k,j,i),&
1461	REAL( fill_value, KIND = wp ), &
1462	BTEST( wall_flags_total_0(k,j,i), 0 ) )
1463	ENDDO
1464	ENDDO
1465	ENDDO
1466	ENDIF
1467	found = .TRUE.
1468	ENDIF
1469	ENDDO
1470	ENDIF
1471
1472	RETURN
1473
1474	END SUBROUTINE chem_data_output_3d
1475
1476
1477	!------------------------------------------------------------------------------!
1478	! Description:
1479	! ------------
1480	!> Subroutine defining mask output variables for chemical species
1481	!------------------------------------------------------------------------------!
1482	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf, mid )
1483
1484
1485	USE control_parameters
1486
1487	CHARACTER(LEN=16) :: spec_name
1488	CHARACTER(LEN=*) :: variable !<
1489
1490	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1491	INTEGER(iwp) :: lsp
1492	INTEGER(iwp) :: i !< grid index along x-direction
1493	INTEGER(iwp) :: j !< grid index along y-direction
1494	INTEGER(iwp) :: k !< grid index along z-direction
1495	INTEGER(iwp) :: im !< loop index for masked variables
1496	INTEGER(iwp) :: jm !< loop index for masked variables
1497	INTEGER(iwp) :: kk !< masked output index along z-direction
1498	INTEGER(iwp) :: mid !< masked output running index
1499	INTEGER(iwp) :: ktt !< k index of highest terrain surface
1500
1501	LOGICAL :: found
1502
1503	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1504	local_pf !<
1505
1506	REAL(wp), PARAMETER :: fill_value = -9999.0_wp !< value for the _FillValue attribute
1507
1508	!
1509	!-- local variables.
1510
1511	spec_name = TRIM( variable(4:) )
1512	found = .FALSE.
1513
1514	DO lsp=1,nspec
1515	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1516	!
1517	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1518	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1519	! TRIM( chem_species(lsp)%name )
1520	IF (av == 0) THEN
1521	IF ( .NOT. mask_surface(mid) ) THEN
1522
1523	DO i = 1, mask_size_l(mid,1)
1524	DO j = 1, mask_size_l(mid,2)
1525	DO k = 1, mask_size(mid,3)
1526	local_pf(i,j,k) = chem_species(lsp)%conc( &
1527	mask_k(mid,k), &
1528	mask_j(mid,j), &
1529	mask_i(mid,i) )
1530	ENDDO
1531	ENDDO
1532	ENDDO
1533
1534	ELSE
1535	!
1536	!-- Terrain-following masked output
1537	DO i = 1, mask_size_l(mid,1)
1538	DO j = 1, mask_size_l(mid,2)
1539	!-- Get k index of the highest terraing surface
1540	im = mask_i(mid,i)
1541	jm = mask_j(mid,j)
1542	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_total_0(:,jm,im), 5 )), DIM = 1 ) - 1
1543	DO k = 1, mask_size_l(mid,3)
1544	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1545	!-- Set value if not in building
1546	IF ( BTEST( wall_flags_total_0(kk,jm,im), 6 ) ) THEN
1547	local_pf(i,j,k) = fill_value
1548	ELSE
1549	local_pf(i,j,k) = chem_species(lsp)%conc(kk,jm,im)
1550	ENDIF
1551	ENDDO
1552	ENDDO
1553	ENDDO
1554
1555	ENDIF
1556	ELSE
1557	IF ( .NOT. mask_surface(mid) ) THEN
1558
1559	DO i = 1, mask_size_l(mid,1)
1560	DO j = 1, mask_size_l(mid,2)
1561	DO k = 1, mask_size_l(mid,3)
1562	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1563	mask_k(mid,k), &
1564	mask_j(mid,j), &
1565	mask_i(mid,i) )
1566	ENDDO
1567	ENDDO
1568	ENDDO
1569
1570	ELSE
1571	!
1572	!-- Terrain-following masked output
1573	DO i = 1, mask_size_l(mid,1)
1574	DO j = 1, mask_size_l(mid,2)
1575	!-- Get k index of the highest terraing surface
1576	im = mask_i(mid,i)
1577	jm = mask_j(mid,j)
1578	ktt = MINLOC( MERGE( 1, 0, BTEST( wall_flags_total_0(:,jm,im), 5 )), DIM = 1 ) - 1
1579	DO k = 1, mask_size_l(mid,3)
1580	kk = MIN( ktt+mask_k(mid,k), nzt+1 )
1581	!-- Set value if not in building
1582	IF ( BTEST( wall_flags_total_0(kk,jm,im), 6 ) ) THEN
1583	local_pf(i,j,k) = fill_value
1584	ELSE
1585	local_pf(i,j,k) = chem_species(lsp)%conc_av(kk,jm,im)
1586	ENDIF
1587	ENDDO
1588	ENDDO
1589	ENDDO
1590
1591	ENDIF
1592
1593	ENDIF
1594	found = .TRUE.
1595	EXIT
1596	ENDIF
1597	ENDDO
1598
1599	RETURN
1600
1601	END SUBROUTINE chem_data_output_mask
1602
1603
1604	!------------------------------------------------------------------------------!
1605	! Description:
1606	! ------------
1607	!> Subroutine defining appropriate grid for netcdf variables.
1608	!> It is called out from subroutine netcdf.
1609	!------------------------------------------------------------------------------!
1610	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1611
1612
1613	CHARACTER (LEN=*), INTENT(IN) :: var !<
1614	LOGICAL, INTENT(OUT) :: found !<
1615	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1616	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1617	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1618
1619	found = .TRUE.
1620
1621	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1622	grid_x = 'x'
1623	grid_y = 'y'
1624	grid_z = 'zu'
1625	ELSE
1626	found = .FALSE.
1627	grid_x = 'none'
1628	grid_y = 'none'
1629	grid_z = 'none'
1630	ENDIF
1631
1632
1633	END SUBROUTINE chem_define_netcdf_grid
1634
1635
1636	!------------------------------------------------------------------------------!
1637	! Description:
1638	! ------------
1639	!> Subroutine defining header output for chemistry model
1640	!------------------------------------------------------------------------------!
1641	SUBROUTINE chem_header( io )
1642
1643
1644	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1645	INTEGER(iwp) :: lsp !< running index for chem spcs
1646	INTEGER(iwp) :: cs_fixed
1647	CHARACTER (LEN=80) :: docsflux_chr
1648	CHARACTER (LEN=80) :: docsinit_chr
1649	!
1650	! Get name of chemical mechanism from chem_gasphase_mod
1651	CALL get_mechanism_name
1652	!
1653	!-- Write chemistry model header
1654	WRITE( io, 1 )
1655	!
1656	!-- Gasphase reaction status
1657	IF ( chem_gasphase_on ) THEN
1658	WRITE( io, 2 )
1659	ELSE
1660	WRITE( io, 3 )
1661	ENDIF
1662	!
1663	!-- Chemistry time-step
1664	WRITE ( io, 4 ) cs_time_step
1665	!
1666	!-- Emission mode info
1667	!-- At the moment the evaluation is done with both emiss_lod and mode_emis
1668	!-- but once salsa has been migrated to emiss_lod the .OR. mode_emis
1669	!-- conditions can be removed (ecc 20190513)
1670	IF ( (emiss_lod == 1) .OR. (mode_emis == 'DEFAULT') ) THEN
1671	WRITE ( io, 5 )
1672	ELSEIF ( (emiss_lod == 0) .OR. (mode_emis == 'PARAMETERIZED') ) THEN
1673	WRITE ( io, 6 )
1674	ELSEIF ( (emiss_lod == 2) .OR. (mode_emis == 'PRE-PROCESSED') ) THEN
1675	WRITE ( io, 7 )
1676	ENDIF
1677	!
1678	!-- Photolysis scheme info
1679	IF ( photolysis_scheme == "simple" ) THEN
1680	WRITE( io, 8 )
1681	ELSEIF (photolysis_scheme == "constant" ) THEN
1682	WRITE( io, 9 )
1683	ENDIF
1684	!
1685	!-- Emission flux info
1686	lsp = 1
1687	docsflux_chr ='Chemical species for surface emission flux: '
1688	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1689	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1690	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1691	WRITE ( io, 10 ) docsflux_chr
1692	docsflux_chr = ' '
1693	ENDIF
1694	lsp = lsp + 1
1695	ENDDO
1696
1697	IF ( docsflux_chr /= '' ) THEN
1698	WRITE ( io, 10 ) docsflux_chr
1699	ENDIF
1700	!
1701	!-- initializatoin of Surface and profile chemical species
1702
1703	lsp = 1
1704	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1705	DO WHILE ( cs_name(lsp) /= 'novalue' )
1706	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1707	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1708	WRITE ( io, 11 ) docsinit_chr
1709	docsinit_chr = ' '
1710	ENDIF
1711	lsp = lsp + 1
1712	ENDDO
1713
1714	IF ( docsinit_chr /= '' ) THEN
1715	WRITE ( io, 11 ) docsinit_chr
1716	ENDIF
1717
1718	IF ( nesting_chem ) WRITE( io, 12 ) nesting_chem
1719	IF ( nesting_offline_chem ) WRITE( io, 13 ) nesting_offline_chem
1720	!
1721	!-- number of variable and fix chemical species and number of reactions
1722	cs_fixed = nspec - nvar
1723
1724	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1725	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1726	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1727	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1728
1729
1730	1 FORMAT (//' Chemistry model information:'/ &
1731	' ----------------------------'/)
1732	2 FORMAT (' --> Chemical reactions are turned on')
1733	3 FORMAT (' --> Chemical reactions are turned off')
1734	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1735	5 FORMAT (' --> Emission mode = DEFAULT ')
1736	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1737	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1738	8 FORMAT (' --> Photolysis scheme used = simple ')
1739	9 FORMAT (' --> Photolysis scheme used = constant ')
1740	10 FORMAT (/' ',A)
1741	11 FORMAT (/' ',A)
1742	12 FORMAT (/' Nesting for chemistry variables: ', L1 )
1743	13 FORMAT (/' Offline nesting for chemistry variables: ', L1 )
1744	!
1745	!
1746	END SUBROUTINE chem_header
1747
1748
1749	!------------------------------------------------------------------------------!
1750	! Description:
1751	! ------------
1752	!> Subroutine initializating chemistry_model_mod specific arrays
1753	!------------------------------------------------------------------------------!
1754	SUBROUTINE chem_init_arrays
1755	!
1756	!-- Please use this place to allocate required arrays
1757
1758	END SUBROUTINE chem_init_arrays
1759
1760
1761	!------------------------------------------------------------------------------!
1762	! Description:
1763	! ------------
1764	!> Subroutine initializating chemistry_model_mod
1765	!------------------------------------------------------------------------------!
1766	SUBROUTINE chem_init
1767
1768	USE chem_emissions_mod, &
1769	ONLY: chem_emissions_init
1770
1771	USE netcdf_data_input_mod, &
1772	ONLY: init_3d
1773
1774
1775	INTEGER(iwp) :: i !< running index x dimension
1776	INTEGER(iwp) :: j !< running index y dimension
1777	INTEGER(iwp) :: n !< running index for chemical species
1778
1779
1780	IF ( debug_output ) CALL debug_message( 'chem_init', 'start' )
1781	!
1782	!-- Next statement is to avoid compiler warning about unused variables
1783	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1784	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1785	ilu_urban ) == 0 ) CONTINUE
1786
1787	IF ( emissions_anthropogenic ) CALL chem_emissions_init
1788	!
1789	!-- Chemistry variables will be initialized if availabe from dynamic
1790	!-- input file. Note, it is possible to initialize only part of the chemistry
1791	!-- variables from dynamic input.
1792	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1793	DO n = 1, nspec
1794	IF ( init_3d%from_file_chem(n) ) THEN
1795	DO i = nxlg, nxrg
1796	DO j = nysg, nyng
1797	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1798	ENDDO
1799	ENDDO
1800	ENDIF
1801	ENDDO
1802	ENDIF
1803
1804	IF ( debug_output ) CALL debug_message( 'chem_init', 'end' )
1805
1806	END SUBROUTINE chem_init
1807
1808
1809	!------------------------------------------------------------------------------!
1810	! Description:
1811	! ------------
1812	!> Subroutine initializating chemistry_model_mod
1813	!> internal workaround for chem_species dependency in chem_check_parameters
1814	!------------------------------------------------------------------------------!
1815	SUBROUTINE chem_init_internal
1816
1817	USE pegrid
1818
1819	USE netcdf_data_input_mod, &
1820	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
1821	netcdf_data_input_chemistry_data
1822
1823	!
1824	!-- Local variables
1825	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1826	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1827	INTEGER(iwp) :: lsp !< running index for chem spcs
1828	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1829
1830	IF ( emissions_anthropogenic ) THEN
1831	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
1832	ENDIF
1833	!
1834	!-- Allocate memory for chemical species
1835	ALLOCATE( chem_species(nspec) )
1836	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1837	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1838	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1839	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1840	ALLOCATE( phot_frequen(nphot) )
1841	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1842	ALLOCATE( bc_cs_t_val(nspec) )
1843	!
1844	!-- Initialize arrays
1845	spec_conc_1 (:,:,:,:) = 0.0_wp
1846	spec_conc_2 (:,:,:,:) = 0.0_wp
1847	spec_conc_3 (:,:,:,:) = 0.0_wp
1848	spec_conc_av(:,:,:,:) = 0.0_wp
1849
1850
1851	DO lsp = 1, nspec
1852	chem_species(lsp)%name = spc_names(lsp)
1853
1854	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1855	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1856	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1857	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1858
1859	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1860	chem_species(lsp)%cssws_av = 0.0_wp
1861	!
1862	!-- The following block can be useful when emission module is not applied. &
1863	!-- if emission module is applied the following block will be overwritten.
1864	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1865	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1866	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1867	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1868	chem_species(lsp)%flux_s_cs = 0.0_wp
1869	chem_species(lsp)%flux_l_cs = 0.0_wp
1870	chem_species(lsp)%diss_s_cs = 0.0_wp
1871	chem_species(lsp)%diss_l_cs = 0.0_wp
1872	!
1873	!-- Allocate memory for initial concentration profiles
1874	!-- (concentration values come from namelist)
1875	!-- (@todo (FK): Because of this, chem_init is called in palm before
1876	!-- check_parameters, since conc_pr_init is used there.
1877	!-- We have to find another solution since chem_init should
1878	!-- eventually be called from init_3d_model!!)
1879	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1880	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1881
1882	ENDDO
1883	!
1884	!-- Set control flags for decycling only at lateral boundary cores, within the
1885	!-- inner cores the decycle flag is set to .False.. Even though it does not
1886	!-- affect the setting of chemistry boundary conditions, this flag is used to
1887	!-- set advection control flags appropriately.
1888	decycle_chem_lr = MERGE( decycle_chem_lr, .FALSE., &
1889	nxl == 0 .OR. nxr == nx )
1890	decycle_chem_ns = MERGE( decycle_chem_ns, .FALSE., &
1891	nys == 0 .OR. nyn == ny )
1892	!
1893	!-- For some passive scalars decycling may be enabled. This case, the lateral
1894	!-- boundary conditions are non-cyclic for these scalars (chemical species
1895	!-- and aerosols), while the other scalars may have
1896	!-- cyclic boundary conditions. However, large gradients near the boundaries
1897	!-- may produce stationary numerical oscillations near the lateral boundaries
1898	!-- when a higher-order scheme is applied near these boundaries.
1899	!-- To get rid-off this, set-up additional flags that control the order of the
1900	!-- scalar advection scheme near the lateral boundaries for passive scalars
1901	!-- with decycling.
1902	IF ( scalar_advec == 'ws-scheme' ) THEN
1903	ALLOCATE( cs_advc_flags_s(nzb:nzt+1,nysg:nyng,nxlg:nxrg) )
1904	!
1905	!-- In case of decyling, set Neumann boundary conditions for wall_flags_total_0
1906	!-- bit 31 instead of cyclic boundary conditions.
1907	!-- Bit 31 is used to identify extended degradation zones (please see
1908	!-- following comment).
1909	!-- Note, since several also other modules like Salsa or other future
1910	!-- one may access this bit but may have other boundary conditions, the
1911	!-- original value of wall_flags_total_0 bit 31 must not be modified. Hence,
1912	!-- store the boundary conditions directly on cs_advc_flags_s.
1913	!-- cs_advc_flags_s will be later overwritten in ws_init_flags_scalar and
1914	!-- bit 31 won't be used to control the numerical order.
1915	!-- Initialize with flag 31 only.
1916	cs_advc_flags_s = 0
1917	cs_advc_flags_s = MERGE( IBSET( cs_advc_flags_s, 31 ), 0, &
1918	BTEST( wall_flags_total_0, 31 ) )
1919
1920	IF ( decycle_chem_ns ) THEN
1921	IF ( nys == 0 ) THEN
1922	DO i = 1, nbgp
1923	cs_advc_flags_s(:,nys-i,:) = MERGE( &
1924	IBSET( cs_advc_flags_s(:,nys,:), 31 ), &
1925	IBCLR( cs_advc_flags_s(:,nys,:), 31 ), &
1926	BTEST( cs_advc_flags_s(:,nys,:), 31 ) &
1927	)
1928	ENDDO
1929	ENDIF
1930	IF ( nyn == ny ) THEN
1931	DO i = 1, nbgp
1932	cs_advc_flags_s(:,nyn+i,:) = MERGE( &
1933	IBSET( cs_advc_flags_s(:,nyn,:), 31 ), &
1934	IBCLR( cs_advc_flags_s(:,nyn,:), 31 ), &
1935	BTEST( cs_advc_flags_s(:,nyn,:), 31 ) &
1936	)
1937	ENDDO
1938	ENDIF
1939	ENDIF
1940	IF ( decycle_chem_lr ) THEN
1941	IF ( nxl == 0 ) THEN
1942	DO i = 1, nbgp
1943	cs_advc_flags_s(:,:,nxl-i) = MERGE( &
1944	IBSET( cs_advc_flags_s(:,:,nxl), 31 ), &
1945	IBCLR( cs_advc_flags_s(:,:,nxl), 31 ), &
1946	BTEST( cs_advc_flags_s(:,:,nxl), 31 ) &
1947	)
1948	ENDDO
1949	ENDIF
1950	IF ( nxr == nx ) THEN
1951	DO i = 1, nbgp
1952	cs_advc_flags_s(:,:,nxr+i) = MERGE( &
1953	IBSET( cs_advc_flags_s(:,:,nxr), 31 ), &
1954	IBCLR( cs_advc_flags_s(:,:,nxr), 31 ), &
1955	BTEST( cs_advc_flags_s(:,:,nxr), 31 ) &
1956	)
1957	ENDDO
1958	ENDIF
1959	ENDIF
1960	!
1961	!-- To initialize advection flags appropriately, pass the boundary flags.
1962	!-- The last argument indicates that a passive scalar is treated, where
1963	!-- the horizontal advection terms are degraded already 2 grid points before
1964	!-- the lateral boundary to avoid stationary oscillations at large-gradients.
1965	!-- Also, extended degradation zones are applied, where horizontal advection of
1966	!-- passive scalars is discretized by first-order scheme at all grid points
1967	!-- that in the vicinity of buildings (<= 3 grid points). Even though no
1968	!-- building is within the numerical stencil, first-order scheme is used.
1969	!-- At fourth and fifth grid point the order of the horizontal advection scheme
1970	!-- is successively upgraded.
1971	!-- These extended degradation zones are used to avoid stationary numerical
1972	!-- oscillations, which are responsible for high concentration maxima that may
1973	!-- appear under shear-free stable conditions.
1974	CALL ws_init_flags_scalar( &
1975	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
1976	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
1977	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
1978	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns, &
1979	cs_advc_flags_s, .TRUE. )
1980	ENDIF
1981	!
1982	!-- Initial concentration of profiles is prescribed by parameters cs_profile
1983	!-- and cs_heights in the namelist &chemistry_parameters
1984
1985	CALL chem_init_profiles
1986	!
1987	!-- In case there is dynamic input file, create a list of names for chemistry
1988	!-- initial input files. Also, initialize array that indicates whether the
1989	!-- respective variable is on file or not.
1990	IF ( input_pids_dynamic ) THEN
1991	ALLOCATE( init_3d%var_names_chem(1:nspec) )
1992	ALLOCATE( init_3d%from_file_chem(1:nspec) )
1993	init_3d%from_file_chem(:) = .FALSE.
1994
1995	DO lsp = 1, nspec
1996	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
1997	ENDDO
1998	ENDIF
1999	!
2000	!-- Initialize model variables
2001	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
2002	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
2003	!
2004	!-- First model run of a possible job queue.
2005	!-- Initial profiles of the variables must be computed.
2006	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
2007	!
2008	!-- Transfer initial profiles to the arrays of the 3D model
2009	DO lsp = 1, nspec
2010	DO i = nxlg, nxrg
2011	DO j = nysg, nyng
2012	DO lpr_lev = 1, nz + 1
2013	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
2014	ENDDO
2015	ENDDO
2016	ENDDO
2017	ENDDO
2018
2019	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
2020	THEN
2021
2022	DO lsp = 1, nspec
2023	DO i = nxlg, nxrg
2024	DO j = nysg, nyng
2025	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
2026	ENDDO
2027	ENDDO
2028	ENDDO
2029
2030	ENDIF
2031	!
2032	!-- If required, change the surface chem spcs at the start of the 3D run
2033	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
2034	DO lsp = 1, nspec
2035	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
2036	cs_surface_initial_change(lsp)
2037	ENDDO
2038	ENDIF
2039
2040	ENDIF
2041	!
2042	!-- Initiale old and new time levels. Note, this has to be done also in restart runs
2043	DO lsp = 1, nvar
2044	chem_species(lsp)%tconc_m = 0.0_wp
2045	chem_species(lsp)%conc_p = chem_species(lsp)%conc
2046	ENDDO
2047
2048	DO lsp = 1, nphot
2049	phot_frequen(lsp)%name = phot_names(lsp)
2050	!
2051	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2052	!-- IF( myid == 0 ) THEN
2053	!-- WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM( phot_names(lsp) )
2054	!-- ENDIF
2055	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
2056	ENDDO
2057
2058	! CALL photolysis_init ! probably also required for restart
2059
2060	RETURN
2061
2062	END SUBROUTINE chem_init_internal
2063
2064
2065	!------------------------------------------------------------------------------!
2066	! Description:
2067	! ------------
2068	!> Subroutine defining initial vertical profiles of chemical species (given by
2069	!> namelist parameters chem_profiles and chem_heights) --> which should work
2070	!> analogue to parameters u_profile, v_profile and uv_heights)
2071	!------------------------------------------------------------------------------!
2072	SUBROUTINE chem_init_profiles
2073
2074	USE chem_modules
2075
2076	!
2077	!-- Local variables
2078	INTEGER :: lsp !< running index for number of species in derived data type species_def
2079	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
2080	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
2081	INTEGER :: npr_lev !< the next available profile lev
2082	!
2083	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
2084	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
2085	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
2086	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
2087	!-- "cs_surface".
2088	! IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
2089	lsp_usr = 1
2090	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
2091	DO lsp = 1, nspec !
2092	!
2093	!-- create initial profile (conc_pr_init) for each chemical species
2094	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
2095	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
2096	!
2097	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
2098	DO lpr_lev = 0, nzt+1
2099	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
2100	ENDDO
2101	ELSE
2102	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2103	message_string = 'The surface value of cs_heights must be 0.0'
2104	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2105	ENDIF
2106
2107	use_prescribed_profile_data = .TRUE.
2108
2109	npr_lev = 1
2110	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2111	DO lpr_lev = 1, nz+1
2112	IF ( npr_lev < 100 ) THEN
2113	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2114	npr_lev = npr_lev + 1
2115	IF ( npr_lev == 100 ) THEN
2116	message_string = 'number of chem spcs exceeding the limit'
2117	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2118	EXIT
2119	ENDIF
2120	ENDDO
2121	ENDIF
2122	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr,npr_lev+1) /= 9999999.9_wp ) THEN
2123	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2124	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2125	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
2126	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2127	ELSE
2128	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2129	ENDIF
2130	ENDDO
2131	ENDIF
2132	!
2133	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2134	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
2135	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2136	ENDIF
2137
2138	ENDDO
2139
2140	lsp_usr = lsp_usr + 1
2141	ENDDO
2142	! ENDIF
2143
2144	END SUBROUTINE chem_init_profiles
2145
2146
2147	!------------------------------------------------------------------------------!
2148	! Description:
2149	! ------------
2150	!> Subroutine to integrate chemical species in the given chemical mechanism
2151	!------------------------------------------------------------------------------!
2152	SUBROUTINE chem_integrate_ij( i, j )
2153
2154	USE statistics, &
2155	ONLY: weight_pres
2156
2157	USE control_parameters, &
2158	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2159
2160
2161	INTEGER,INTENT(IN) :: i
2162	INTEGER,INTENT(IN) :: j
2163	!
2164	!-- local variables
2165	INTEGER(iwp) :: lsp !< running index for chem spcs.
2166	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2167	INTEGER, DIMENSION(20) :: istatus
2168	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2169	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2170	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2171	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2172	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2173	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2174	!< molecules cm^{-3} and ppm
2175
2176	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2177	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2178
2179	REAL(wp) :: conv !< conversion factor
2180	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2181	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2182	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2183	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2184	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2185	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2186	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2187	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2188
2189	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2190
2191	REAL(kind=wp) :: dt_chem
2192	!
2193	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2194	IF (chem_gasphase_on) THEN
2195	nacc = 0
2196	nrej = 0
2197
2198	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2199	!
2200	!-- convert ppm to molecules/cm**3
2201	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp *
2202	!-- hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2203	conv = ppm2fr * xna / vmolcm
2204	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2205	tmp_fact_i = 1.0_wp/tmp_fact
2206
2207	IF ( humidity ) THEN
2208	IF ( bulk_cloud_model ) THEN
2209	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2210	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2211	ELSE
2212	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2213	ENDIF
2214	ELSE
2215	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if water vapor is not computed
2216	ENDIF
2217
2218	DO lsp = 1,nspec
2219	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2220	ENDDO
2221
2222	DO lph = 1,nphot
2223	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2224	ENDDO
2225	!
2226	!-- Compute length of time step
2227	IF ( call_chem_at_all_substeps ) THEN
2228	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2229	ELSE
2230	dt_chem = dt_3d
2231	ENDIF
2232
2233	cs_time_step = dt_chem
2234
2235	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
2236	IF( time_since_reference_point <= 2*dt_3d) THEN
2237	rcntrl_local = 0
2238	ELSE
2239	rcntrl_local = rcntrl
2240	ENDIF
2241	ELSE
2242	rcntrl_local = 0
2243	END IF
2244
2245	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2246	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2247
2248	DO lsp = 1,nspec
2249	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2250	ENDDO
2251
2252
2253	ENDIF
2254
2255	RETURN
2256	END SUBROUTINE chem_integrate_ij
2257
2258
2259	!------------------------------------------------------------------------------!
2260	! Description:
2261	! ------------
2262	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2263	!------------------------------------------------------------------------------!
2264	SUBROUTINE chem_parin
2265
2266	USE chem_modules
2267	USE control_parameters
2268
2269	USE pegrid
2270	USE statistics
2271
2272
2273	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2274
2275	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2276	INTEGER(iwp) :: i !<
2277	INTEGER(iwp) :: max_pr_cs_tmp !<
2278
2279
2280	NAMELIST /chemistry_parameters/ bc_cs_b, &
2281	bc_cs_t, &
2282	call_chem_at_all_substeps, &
2283	chem_debug0, &
2284	chem_debug1, &
2285	chem_debug2, &
2286	chem_gasphase_on, &
2287	chem_mechanism, &
2288	cs_heights, &
2289	cs_name, &
2290	cs_profile, &
2291	cs_surface, &
2292	cs_surface_initial_change, &
2293	cs_vertical_gradient_level, &
2294	daytype_mdh, &
2295	decycle_chem_lr, &
2296	decycle_chem_ns, &
2297	decycle_method, &
2298	deposition_dry, &
2299	emissions_anthropogenic, &
2300	emiss_lod, &
2301	emiss_factor_main, &
2302	emiss_factor_side, &
2303	icntrl, &
2304	main_street_id, &
2305	max_street_id, &
2306	mode_emis, &
2307	my_steps, &
2308	nesting_chem, &
2309	nesting_offline_chem, &
2310	rcntrl, &
2311	side_street_id, &
2312	photolysis_scheme, &
2313	wall_csflux, &
2314	cs_vertical_gradient, &
2315	top_csflux, &
2316	surface_csflux, &
2317	surface_csflux_name, &
2318	time_fac_type
2319	!
2320	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2321	!-- so this way we could prescribe a specific flux value for each species
2322	!> chemistry_parameters for initial profiles
2323	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2324	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2325	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2326	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2327	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2328	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2329	!
2330	!-- Read chem namelist
2331
2332	CHARACTER(LEN=8) :: solver_type
2333
2334	icntrl = 0
2335	rcntrl = 0.0_wp
2336	my_steps = 0.0_wp
2337	photolysis_scheme = 'simple'
2338	atol = 1.0_wp
2339	rtol = 0.01_wp
2340	!
2341	!-- Try to find chemistry package
2342	REWIND ( 11 )
2343	line = ' '
2344	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2345	READ ( 11, '(A)', END=20 ) line
2346	ENDDO
2347	BACKSPACE ( 11 )
2348	!
2349	!-- Read chemistry namelist
2350	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2351	!
2352	!-- Enable chemistry model
2353	air_chemistry = .TRUE.
2354	GOTO 20
2355
2356	10 BACKSPACE( 11 )
2357	READ( 11 , '(A)') line
2358	CALL parin_fail_message( 'chemistry_parameters', line )
2359
2360	20 CONTINUE
2361
2362	!
2363	!-- synchronize emiss_lod and mod_emis only if emissions_anthropogenic
2364	!-- is activated in the namelist. Otherwise their values are "don't care"
2365	IF ( emissions_anthropogenic ) THEN
2366	!
2367	!-- check for emission mode for chem species
2368
2369	IF ( emiss_lod < 0 ) THEN !- if LOD not defined in namelist
2370	IF ( ( mode_emis /= 'PARAMETERIZED' ) .AND. &
2371	( mode_emis /= 'DEFAULT' ) .AND. &
2372	( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2373	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2374	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2375	ENDIF
2376	ELSE
2377	IF ( ( emiss_lod /= 0 ) .AND. &
2378	( emiss_lod /= 1 ) .AND. &
2379	( emiss_lod /= 2 ) ) THEN
2380	message_string = 'Invalid value for emiss_lod (0, 1, or 2)'
2381	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2382	ENDIF
2383	ENDIF
2384
2385	!
2386	! for reference (ecc)
2387	! IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2388	! message_string = 'Incorrect mode_emiss option select. Please check spelling'
2389	! CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2390	! ENDIF
2391
2392	!
2393	!-- conflict resolution for emiss_lod and mode_emis
2394	!-- 1) if emiss_lod is defined, have mode_emis assume same setting as emiss_lod
2395	!-- 2) if emiss_lod it not defined, have emiss_lod assuem same setting as mode_emis
2396	!-- this check is in place to retain backward compatibility with salsa until the
2397	!-- code is migrated completed to emiss_lod
2398	!-- note that
2399
2400	IF ( emiss_lod >= 0 ) THEN
2401
2402	SELECT CASE ( emiss_lod )
2403	CASE (0) !- parameterized mode
2404	mode_emis = 'PARAMETERIZED'
2405	CASE (1) !- default mode
2406	mode_emis = 'DEFAULT'
2407	CASE (2) !- preprocessed mode
2408	mode_emis = 'PRE-PROCESSED'
2409	END SELECT
2410
2411	message_string = 'Synchronizing mode_emis to defined emiss_lod' // &
2412	CHAR(10) // ' ' // &
2413	'NOTE - mode_emis will be depreciated in future releases' // &
2414	CHAR(10) // ' ' // &
2415	'please use emiss_lod to define emission mode'
2416
2417	CALL message ( 'parin_chem', 'CM0463', 0, 0, 0, 6, 0 )
2418
2419	ELSE ! if emiss_lod is not set
2420
2421	SELECT CASE ( mode_emis )
2422	CASE ('PARAMETERIZED')
2423	emiss_lod = 0
2424	CASE ('DEFAULT')
2425	emiss_lod = 1
2426	CASE ('PRE-PROCESSED')
2427	emiss_lod = 2
2428	END SELECT
2429
2430	message_string = 'emiss_lod undefined. Using existing mod_emiss setting' // &
2431	CHAR(10) // ' ' // &
2432	'NOTE - mode_emis will be depreciated in future releases' // &
2433	CHAR(10) // ' ' // &
2434	' please use emiss_lod to define emission mode'
2435
2436	CALL message ( 'parin_chem', 'CM0464', 0, 0, 0, 6, 0 )
2437	ENDIF
2438
2439	ENDIF ! if emissions_anthropengic
2440
2441	t_steps = my_steps
2442	!
2443	!-- Determine the number of user-defined profiles and append them to the
2444	!-- standard data output (data_output_pr)
2445	max_pr_cs_tmp = 0
2446	i = 1
2447
2448	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2449	IF ( TRIM( data_output_pr(i)(1:3) ) == 'kc_' ) THEN
2450	max_pr_cs_tmp = max_pr_cs_tmp+1
2451	ENDIF
2452	i = i +1
2453	ENDDO
2454
2455	IF ( max_pr_cs_tmp > 0 ) THEN
2456	cs_pr_namelist_found = .TRUE.
2457	max_pr_cs = max_pr_cs_tmp
2458	ENDIF
2459
2460	! Set Solver Type
2461	IF(icntrl(3) == 0) THEN
2462	solver_type = 'rodas3' !Default
2463	ELSE IF(icntrl(3) == 1) THEN
2464	solver_type = 'ros2'
2465	ELSE IF(icntrl(3) == 2) THEN
2466	solver_type = 'ros3'
2467	ELSE IF(icntrl(3) == 3) THEN
2468	solver_type = 'ro4'
2469	ELSE IF(icntrl(3) == 4) THEN
2470	solver_type = 'rodas3'
2471	ELSE IF(icntrl(3) == 5) THEN
2472	solver_type = 'rodas4'
2473	ELSE IF(icntrl(3) == 6) THEN
2474	solver_type = 'Rang3'
2475	ELSE
2476	message_string = 'illegal solver type'
2477	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2478	END IF
2479
2480	!
2481	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2482	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM( solver_type )
2483	!kk Has to be changed to right calling sequence
2484	! IF(myid == 0) THEN
2485	! write(9,*) ' '
2486	! write(9,*) 'kpp setup '
2487	! write(9,*) ' '
2488	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM( solver_type )
2489	! write(9,*) ' '
2490	! write(9,*) ' Hstart = ',rcntrl(3)
2491	! write(9,*) ' FacMin = ',rcntrl(4)
2492	! write(9,*) ' FacMax = ',rcntrl(5)
2493	! write(9,*) ' '
2494	! IF(vl_dim > 1) THEN
2495	! write(9,*) ' Vector mode vektor length = ',vl_dim
2496	! ELSE
2497	! write(9,*) ' Scalar mode'
2498	! ENDIF
2499	! write(9,*) ' '
2500	! END IF
2501
2502	RETURN
2503
2504	END SUBROUTINE chem_parin
2505
2506
2507	!------------------------------------------------------------------------------!
2508	! Description:
2509	! ------------
2510	!> Call for all grid points
2511	!------------------------------------------------------------------------------!
2512	SUBROUTINE chem_actions( location )
2513
2514
2515	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2516
2517	SELECT CASE ( location )
2518
2519	CASE ( 'before_prognostic_equations' )
2520	!
2521	!-- Chemical reactions and deposition
2522	IF ( chem_gasphase_on ) THEN
2523	!
2524	!-- If required, calculate photolysis frequencies -
2525	!-- UNFINISHED: Why not before the intermediate timestep loop?
2526	IF ( intermediate_timestep_count == 1 ) THEN
2527	CALL photolysis_control
2528	ENDIF
2529
2530	ENDIF
2531
2532	CASE DEFAULT
2533	CONTINUE
2534
2535	END SELECT
2536
2537	END SUBROUTINE chem_actions
2538
2539
2540	!------------------------------------------------------------------------------!
2541	! Description:
2542	! ------------
2543	!> Call for grid points i,j
2544	!------------------------------------------------------------------------------!
2545
2546	SUBROUTINE chem_actions_ij( i, j, location )
2547
2548
2549	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2550	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2551	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2552	INTEGER(iwp) :: dummy !< call location string
2553
2554	IF ( air_chemistry ) dummy = i + j
2555
2556	SELECT CASE ( location )
2557
2558	CASE DEFAULT
2559	CONTINUE
2560
2561	END SELECT
2562
2563
2564	END SUBROUTINE chem_actions_ij
2565
2566
2567	!------------------------------------------------------------------------------!
2568	! Description:
2569	! ------------
2570	!> Call for all grid points
2571	!------------------------------------------------------------------------------!
2572	SUBROUTINE chem_non_advective_processes()
2573
2574
2575	INTEGER(iwp) :: i !<
2576	INTEGER(iwp) :: j !<
2577
2578	!
2579	!-- Calculation of chemical reactions and deposition.
2580
2581
2582	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2583
2584	IF ( chem_gasphase_on ) THEN
2585	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2586	!$OMP PARALLEL PRIVATE (i,j)
2587	!$OMP DO schedule(static,1)
2588	DO i = nxl, nxr
2589	DO j = nys, nyn
2590	CALL chem_integrate( i, j )
2591	ENDDO
2592	ENDDO
2593	!$OMP END PARALLEL
2594	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2595	ENDIF
2596
2597	IF ( deposition_dry ) THEN
2598	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2599	DO i = nxl, nxr
2600	DO j = nys, nyn
2601	CALL chem_depo( i, j )
2602	ENDDO
2603	ENDDO
2604	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2605	ENDIF
2606
2607	ENDIF
2608
2609
2610
2611	END SUBROUTINE chem_non_advective_processes
2612
2613
2614	!------------------------------------------------------------------------------!
2615	! Description:
2616	! ------------
2617	!> Call for grid points i,j
2618	!------------------------------------------------------------------------------!
2619	SUBROUTINE chem_non_advective_processes_ij( i, j )
2620
2621
2622	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2623	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2624
2625	!
2626	!-- Calculation of chemical reactions and deposition.
2627
2628
2629	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2630
2631	IF ( chem_gasphase_on ) THEN
2632	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2633	CALL chem_integrate( i, j )
2634	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2635	ENDIF
2636
2637	IF ( deposition_dry ) THEN
2638	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2639	CALL chem_depo( i, j )
2640	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2641	ENDIF
2642
2643	ENDIF
2644
2645
2646
2647	END SUBROUTINE chem_non_advective_processes_ij
2648
2649	!------------------------------------------------------------------------------!
2650	! Description:
2651	! ------------
2652	!> routine for exchange horiz of chemical quantities
2653	!------------------------------------------------------------------------------!
2654	SUBROUTINE chem_exchange_horiz_bounds
2655
2656	INTEGER(iwp) :: lsp !<
2657	INTEGER(iwp) :: lsp_usr !<
2658
2659	!
2660	!-- Loop over chemical species
2661	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'start' )
2662	DO lsp = 1, nvar
2663	CALL exchange_horiz( chem_species(lsp)%conc, nbgp )
2664	lsp_usr = 1
2665	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' )
2666	IF ( TRIM(chem_species(lsp)%name) == TRIM(cs_name(lsp_usr)) ) THEN
2667	!
2668	!-- As chem_exchange_horiz_bounds is called at the beginning
2669	!-- of prognostic_equations, boundary conditions are set on
2670	!-- %conc.
2671	CALL chem_boundary_conds( chem_species(lsp)%conc, &
2672	chem_species(lsp)%conc_pr_init )
2673
2674	ENDIF
2675	lsp_usr = lsp_usr + 1
2676	ENDDO
2677
2678
2679	ENDDO
2680	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'stop' )
2681
2682
2683	END SUBROUTINE chem_exchange_horiz_bounds
2684
2685
2686	!------------------------------------------------------------------------------!
2687	! Description:
2688	! ------------
2689	!> Subroutine calculating prognostic equations for chemical species
2690	!> (vector-optimized).
2691	!> Routine is called separately for each chemical species over a loop from
2692	!> prognostic_equations.
2693	!------------------------------------------------------------------------------!
2694	SUBROUTINE chem_prognostic_equations()
2695
2696
2697	INTEGER :: i !< running index
2698	INTEGER :: j !< running index
2699	INTEGER :: k !< running index
2700
2701	INTEGER(iwp) :: ilsp !<
2702
2703
2704	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'start' )
2705
2706	DO ilsp = 1, nvar
2707	!
2708	!-- Tendency terms for chemical species
2709	tend = 0.0_wp
2710	!
2711	!-- Advection terms
2712	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2713	IF ( ws_scheme_sca ) THEN
2714	CALL advec_s_ws( cs_advc_flags_s, chem_species(ilsp)%conc, 'kc', &
2715	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
2716	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
2717	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
2718	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns )
2719	ELSE
2720	CALL advec_s_pw( chem_species(ilsp)%conc )
2721	ENDIF
2722	ELSE
2723	CALL advec_s_up( chem_species(ilsp)%conc )
2724	ENDIF
2725	!
2726	!-- Diffusion terms (the last three arguments are zero)
2727	CALL diffusion_s( chem_species(ilsp)%conc, &
2728	surf_def_h(0)%cssws(ilsp,:), &
2729	surf_def_h(1)%cssws(ilsp,:), &
2730	surf_def_h(2)%cssws(ilsp,:), &
2731	surf_lsm_h%cssws(ilsp,:), &
2732	surf_usm_h%cssws(ilsp,:), &
2733	surf_def_v(0)%cssws(ilsp,:), &
2734	surf_def_v(1)%cssws(ilsp,:), &
2735	surf_def_v(2)%cssws(ilsp,:), &
2736	surf_def_v(3)%cssws(ilsp,:), &
2737	surf_lsm_v(0)%cssws(ilsp,:), &
2738	surf_lsm_v(1)%cssws(ilsp,:), &
2739	surf_lsm_v(2)%cssws(ilsp,:), &
2740	surf_lsm_v(3)%cssws(ilsp,:), &
2741	surf_usm_v(0)%cssws(ilsp,:), &
2742	surf_usm_v(1)%cssws(ilsp,:), &
2743	surf_usm_v(2)%cssws(ilsp,:), &
2744	surf_usm_v(3)%cssws(ilsp,:) )
2745	!
2746	!-- Prognostic equation for chemical species
2747	DO i = nxl, nxr
2748	DO j = nys, nyn
2749	!following directive is required to vectorize on Intel19
2750	!DIR$ IVDEP
2751	DO k = nzb+1, nzt
2752	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) &
2753	+ ( dt_3d * &
2754	( tsc(2) * tend(k,j,i) &
2755	+ tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) &
2756	) &
2757	- tsc(5) * rdf_sc(k) &
2758	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2759	) &
2760	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_total_0(k,j,i), 0 ) )
2761
2762	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2763	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i)
2764	ENDIF
2765	ENDDO
2766	ENDDO
2767	ENDDO
2768	!
2769	!-- Calculate tendencies for the next Runge-Kutta step
2770	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2771	IF ( intermediate_timestep_count == 1 ) THEN
2772	DO i = nxl, nxr
2773	DO j = nys, nyn
2774	DO k = nzb+1, nzt
2775	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2776	ENDDO
2777	ENDDO
2778	ENDDO
2779	ELSEIF ( intermediate_timestep_count < &
2780	intermediate_timestep_count_max ) THEN
2781	DO i = nxl, nxr
2782	DO j = nys, nyn
2783	DO k = nzb+1, nzt
2784	chem_species(ilsp)%tconc_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2785	+ 5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2786	ENDDO
2787	ENDDO
2788	ENDDO
2789	ENDIF
2790	ENDIF
2791
2792	ENDDO
2793
2794	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'stop' )
2795
2796	END SUBROUTINE chem_prognostic_equations
2797
2798
2799	!------------------------------------------------------------------------------!
2800	! Description:
2801	! ------------
2802	!> Subroutine calculating prognostic equations for chemical species
2803	!> (cache-optimized).
2804	!> Routine is called separately for each chemical species over a loop from
2805	!> prognostic_equations.
2806	!------------------------------------------------------------------------------!
2807	SUBROUTINE chem_prognostic_equations_ij( i, j, i_omp_start, tn )
2808
2809
2810	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn
2811	INTEGER(iwp) :: ilsp
2812	!
2813	!-- local variables
2814
2815	INTEGER :: k
2816
2817	DO ilsp = 1, nvar
2818	!
2819	!-- Tendency-terms for chem spcs.
2820	tend(:,j,i) = 0.0_wp
2821	!
2822	!-- Advection terms
2823	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2824	IF ( ws_scheme_sca ) THEN
2825	CALL advec_s_ws( cs_advc_flags_s, &
2826	i, &
2827	j, &
2828	chem_species(ilsp)%conc, &
2829	'kc', &
2830	chem_species(ilsp)%flux_s_cs, &
2831	chem_species(ilsp)%diss_s_cs, &
2832	chem_species(ilsp)%flux_l_cs, &
2833	chem_species(ilsp)%diss_l_cs, &
2834	i_omp_start, &
2835	tn, &
2836	bc_dirichlet_l .OR. bc_radiation_l .OR. decycle_chem_lr, &
2837	bc_dirichlet_n .OR. bc_radiation_n .OR. decycle_chem_ns, &
2838	bc_dirichlet_r .OR. bc_radiation_r .OR. decycle_chem_lr, &
2839	bc_dirichlet_s .OR. bc_radiation_s .OR. decycle_chem_ns, &
2840	monotonic_limiter_z )
2841	ELSE
2842	CALL advec_s_pw( i, j, chem_species(ilsp)%conc )
2843	ENDIF
2844	ELSE
2845	CALL advec_s_up( i, j, chem_species(ilsp)%conc )
2846	ENDIF
2847	!
2848	!-- Diffusion terms (the last three arguments are zero)
2849
2850	CALL diffusion_s( i, j, chem_species(ilsp)%conc, &
2851	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2852	surf_def_h(2)%cssws(ilsp,:), &
2853	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2854	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2855	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2856	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2857	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2858	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2859	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2860	!
2861	!-- Prognostic equation for chem spcs
2862	DO k = nzb+1, nzt
2863	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) + ( dt_3d * &
2864	( tsc(2) * tend(k,j,i) + &
2865	tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) ) &
2866	- tsc(5) * rdf_sc(k) &
2867	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2868	) &
2869	* MERGE( 1.0_wp, 0.0_wp, &
2870	BTEST( wall_flags_total_0(k,j,i), 0 ) &
2871	)
2872
2873	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2874	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i) !FKS6
2875	ENDIF
2876	ENDDO
2877	!
2878	!-- Calculate tendencies for the next Runge-Kutta step
2879	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2880	IF ( intermediate_timestep_count == 1 ) THEN
2881	DO k = nzb+1, nzt
2882	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2883	ENDDO
2884	ELSEIF ( intermediate_timestep_count < &
2885	intermediate_timestep_count_max ) THEN
2886	DO k = nzb+1, nzt
2887	chem_species(ilsp)%tconc_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2888	5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2889	ENDDO
2890	ENDIF
2891	ENDIF
2892
2893	ENDDO
2894
2895	END SUBROUTINE chem_prognostic_equations_ij
2896
2897
2898	!------------------------------------------------------------------------------!
2899	! Description:
2900	! ------------
2901	!> Subroutine to read restart data of chemical species
2902	!------------------------------------------------------------------------------!
2903	SUBROUTINE chem_rrd_local( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2904	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2905	nys_on_file, tmp_3d, found )
2906
2907	USE control_parameters
2908
2909
2910	CHARACTER (LEN=20) :: spc_name_av !<
2911
2912	INTEGER(iwp) :: lsp !<
2913	INTEGER(iwp) :: k !<
2914	INTEGER(iwp) :: nxlc !<
2915	INTEGER(iwp) :: nxlf !<
2916	INTEGER(iwp) :: nxl_on_file !<
2917	INTEGER(iwp) :: nxrc !<
2918	INTEGER(iwp) :: nxrf !<
2919	INTEGER(iwp) :: nxr_on_file !<
2920	INTEGER(iwp) :: nync !<
2921	INTEGER(iwp) :: nynf !<
2922	INTEGER(iwp) :: nyn_on_file !<
2923	INTEGER(iwp) :: nysc !<
2924	INTEGER(iwp) :: nysf !<
2925	INTEGER(iwp) :: nys_on_file !<
2926
2927	LOGICAL, INTENT(OUT) :: found
2928
2929	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
2930
2931
2932	found = .FALSE.
2933
2934
2935	IF ( ALLOCATED(chem_species) ) THEN
2936
2937	DO lsp = 1, nspec
2938
2939	!< for time-averaged chemical conc.
2940	spc_name_av = TRIM( chem_species(lsp)%name )//'_av'
2941
2942	IF ( restart_string(1:length) == TRIM( chem_species(lsp)%name) ) &
2943	THEN
2944	!< read data into tmp_3d
2945	IF ( k == 1 ) READ ( 13 ) tmp_3d
2946	!< fill ..%conc in the restart run
2947	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
2948	nxlc-nbgp:nxrc+nbgp) = &
2949	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2950	found = .TRUE.
2951	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
2952	IF ( k == 1 ) READ ( 13 ) tmp_3d
2953	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
2954	nxlc-nbgp:nxrc+nbgp) = &
2955	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2956	found = .TRUE.
2957	ENDIF
2958
2959	ENDDO
2960
2961	ENDIF
2962
2963
2964	END SUBROUTINE chem_rrd_local
2965
2966
2967	!-------------------------------------------------------------------------------!
2968	!> Description:
2969	!> Calculation of horizontally averaged profiles
2970	!> This routine is called for every statistic region (sr) defined by the user,
2971	!> but at least for the region "total domain" (sr=0).
2972	!> quantities.
2973	!-------------------------------------------------------------------------------!
2974	SUBROUTINE chem_statistics( mode, sr, tn )
2975
2976
2977	USE arrays_3d
2978
2979	USE statistics
2980
2981
2982	CHARACTER (LEN=*) :: mode !<
2983
2984	INTEGER(iwp) :: i !< running index on x-axis
2985	INTEGER(iwp) :: j !< running index on y-axis
2986	INTEGER(iwp) :: k !< vertical index counter
2987	INTEGER(iwp) :: sr !< statistical region
2988	INTEGER(iwp) :: tn !< thread number
2989	INTEGER(iwp) :: lpr !< running index chem spcs
2990
2991	IF ( mode == 'profiles' ) THEN
2992	!
2993	!
2994	!-- Sample on how to calculate horizontally averaged profiles of user-
2995	!-- defined quantities. Each quantity is identified by the index
2996	!-- "pr_palm+#" where "#" is an integer starting from 1. These
2997	!-- user-profile-numbers must also be assigned to the respective strings
2998	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
2999	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
3000	!-- wpt), dim-4 = statistical region.
3001
3002	!$OMP DO
3003	DO i = nxl, nxr
3004	DO j = nys, nyn
3005	DO k = nzb, nzt+1
3006	DO lpr = 1, cs_pr_count
3007
3008	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
3009	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
3010	rmask(j,i,sr) * &
3011	MERGE( 1.0_wp, 0.0_wp, &
3012	BTEST( wall_flags_total_0(k,j,i), 22 ) )
3013	ENDDO
3014	ENDDO
3015	ENDDO
3016	ENDDO
3017	ELSEIF ( mode == 'time_series' ) THEN
3018	! @todo
3019	ENDIF
3020
3021	END SUBROUTINE chem_statistics
3022
3023
3024	!------------------------------------------------------------------------------!
3025	! Description:
3026	! ------------
3027	!> Subroutine for swapping of timelevels for chemical species
3028	!> called out from subroutine swap_timelevel
3029	!------------------------------------------------------------------------------!
3030
3031
3032	SUBROUTINE chem_swap_timelevel( level )
3033
3034
3035	INTEGER(iwp), INTENT(IN) :: level
3036	!
3037	!-- local variables
3038	INTEGER(iwp) :: lsp
3039
3040
3041	IF ( level == 0 ) THEN
3042	DO lsp=1, nvar
3043	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3044	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3045	ENDDO
3046	ELSE
3047	DO lsp=1, nvar
3048	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
3049	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
3050	ENDDO
3051	ENDIF
3052
3053	RETURN
3054	END SUBROUTINE chem_swap_timelevel
3055
3056
3057	!------------------------------------------------------------------------------!
3058	! Description:
3059	! ------------
3060	!> Subroutine to write restart data for chemistry model
3061	!------------------------------------------------------------------------------!
3062	SUBROUTINE chem_wrd_local
3063
3064
3065	INTEGER(iwp) :: lsp !< running index for chem spcs.
3066
3067	DO lsp = 1, nspec
3068	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
3069	WRITE ( 14 ) chem_species(lsp)%conc
3070	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
3071	WRITE ( 14 ) chem_species(lsp)%conc_av
3072	ENDDO
3073
3074	END SUBROUTINE chem_wrd_local
3075
3076
3077	!-------------------------------------------------------------------------------!
3078	! Description:
3079	! ------------
3080	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
3081	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
3082	!> considered. The deposition of particles is derived following Zhang et al.,
3083	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
3084	!>
3085	!> @TODO: Consider deposition on vertical surfaces
3086	!> @TODO: Consider overlaying horizontal surfaces
3087	!> @TODO: Consider resolved vegetation
3088	!> @TODO: Check error messages
3089	!-------------------------------------------------------------------------------!
3090	SUBROUTINE chem_depo( i, j )
3091
3092	USE control_parameters, &
3093	ONLY: dt_3d, intermediate_timestep_count, latitude, &
3094	time_since_reference_point
3095
3096	USE arrays_3d, &
3097	ONLY: dzw, rho_air_zw
3098
3099	USE palm_date_time_mod, &
3100	ONLY: get_date_time
3101
3102	USE surface_mod, &
3103	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
3104	surf_type, surf_usm_h
3105
3106	USE radiation_model_mod, &
3107	ONLY: cos_zenith
3108
3109
3110	INTEGER(iwp) :: day_of_year !< current day of the year
3111	INTEGER(iwp), INTENT(IN) :: i
3112	INTEGER(iwp), INTENT(IN) :: j
3113	INTEGER(iwp) :: k !< matching k to surface m at i,j
3114	INTEGER(iwp) :: lsp !< running index for chem spcs.
3115	INTEGER(iwp) :: luv_palm !< index of PALM LSM vegetation_type at current surface element
3116	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
3117	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
3118	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
3119	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
3120	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
3121	INTEGER(iwp) :: luv_dep !< matching DEPAC LU to luv_palm
3122	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
3123	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
3124	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
3125	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
3126	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
3127	INTEGER(iwp) :: m !< index for horizontal surfaces
3128
3129	INTEGER(iwp) :: pspec !< running index
3130	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
3131	!
3132	!-- Vegetation !< Assign PALM classes to DEPAC land use classes
3133	INTEGER(iwp) :: ind_luv_user = 0 !< ERROR as no class given in PALM
3134	INTEGER(iwp) :: ind_luv_b_soil = 1 !< assigned to ilu_desert
3135	INTEGER(iwp) :: ind_luv_mixed_crops = 2 !< assigned to ilu_arable
3136	INTEGER(iwp) :: ind_luv_s_grass = 3 !< assigned to ilu_grass
3137	INTEGER(iwp) :: ind_luv_ev_needle_trees = 4 !< assigned to ilu_coniferous_forest
3138	INTEGER(iwp) :: ind_luv_de_needle_trees = 5 !< assigned to ilu_coniferous_forest
3139	INTEGER(iwp) :: ind_luv_ev_broad_trees = 6 !< assigned to ilu_tropical_forest
3140	INTEGER(iwp) :: ind_luv_de_broad_trees = 7 !< assigned to ilu_deciduous_forest
3141	INTEGER(iwp) :: ind_luv_t_grass = 8 !< assigned to ilu_grass
3142	INTEGER(iwp) :: ind_luv_desert = 9 !< assigned to ilu_desert
3143	INTEGER(iwp) :: ind_luv_tundra = 10 !< assigned to ilu_other
3144	INTEGER(iwp) :: ind_luv_irr_crops = 11 !< assigned to ilu_arable
3145	INTEGER(iwp) :: ind_luv_semidesert = 12 !< assigned to ilu_other
3146	INTEGER(iwp) :: ind_luv_ice = 13 !< assigned to ilu_ice
3147	INTEGER(iwp) :: ind_luv_marsh = 14 !< assigned to ilu_other
3148	INTEGER(iwp) :: ind_luv_ev_shrubs = 15 !< assigned to ilu_mediterrean_scrub
3149	INTEGER(iwp) :: ind_luv_de_shrubs = 16 !< assigned to ilu_mediterrean_scrub
3150	INTEGER(iwp) :: ind_luv_mixed_forest = 17 !< assigned to ilu_coniferous_forest (ave(decid+conif))
3151	INTEGER(iwp) :: ind_luv_intrup_forest = 18 !< assigned to ilu_other (ave(other+decid))
3152	!
3153	!-- Water
3154	INTEGER(iwp) :: ind_luw_user = 0 !< ERROR as no class given in PALM
3155	INTEGER(iwp) :: ind_luw_lake = 1 !< assigned to ilu_water_inland
3156	INTEGER(iwp) :: ind_luw_river = 2 !< assigned to ilu_water_inland
3157	INTEGER(iwp) :: ind_luw_ocean = 3 !< assigned to ilu_water_sea
3158	INTEGER(iwp) :: ind_luw_pond = 4 !< assigned to ilu_water_inland
3159	INTEGER(iwp) :: ind_luw_fountain = 5 !< assigned to ilu_water_inland
3160	!
3161	!-- Pavement
3162	INTEGER(iwp) :: ind_lup_user = 0 !< ERROR as no class given in PALM
3163	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< assigned to ilu_desert
3164	INTEGER(iwp) :: ind_lup_asph = 2 !< assigned to ilu_desert
3165	INTEGER(iwp) :: ind_lup_conc = 3 !< assigned to ilu_desert
3166	INTEGER(iwp) :: ind_lup_sett = 4 !< assigned to ilu_desert
3167	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< assigned to ilu_desert
3168	INTEGER(iwp) :: ind_lup_cobblest = 6 !< assigned to ilu_desert
3169	INTEGER(iwp) :: ind_lup_metal = 7 !< assigned to ilu_desert
3170	INTEGER(iwp) :: ind_lup_wood = 8 !< assigned to ilu_desert
3171	INTEGER(iwp) :: ind_lup_gravel = 9 !< assigned to ilu_desert
3172	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< assigned to ilu_desert
3173	INTEGER(iwp) :: ind_lup_pebblest = 11 !< assigned to ilu_desert
3174	INTEGER(iwp) :: ind_lup_woodchips = 12 !< assigned to ilu_desert
3175	INTEGER(iwp) :: ind_lup_tartan = 13 !< assigned to ilu_desert
3176	INTEGER(iwp) :: ind_lup_art_turf = 14 !< assigned to ilu_desert
3177	INTEGER(iwp) :: ind_lup_clay = 15 !< assigned to ilu_desert
3178	!
3179	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
3180	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
3181	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
3182	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
3183
3184	INTEGER(iwp) :: part_type !< index for particle type (PM10 or PM25) in particle_pars
3185
3186	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
3187
3188	REAL(wp) :: dt_chem !< length of chem time step
3189	REAL(wp) :: dh !< vertical grid size
3190	REAL(wp) :: inv_dh !< inverse of vertical grid size
3191	REAL(wp) :: dt_dh !< dt_chem/dh
3192
3193	REAL(wp) :: dens !< density at layer k at i,j
3194	REAL(wp) :: r_aero_surf !< aerodynamic resistance (s/m) at current surface element
3195	REAL(wp) :: ustar_surf !< ustar at current surface element
3196	REAL(wp) :: z0h_surf !< roughness length for heat at current surface element
3197	REAL(wp) :: solar_rad !< solar radiation, direct and diffuse, at current surface element
3198	REAL(wp) :: ppm2ugm3 !< conversion factor from ppm to ug/m3
3199	REAL(wp) :: rh_surf !< relative humidity at current surface element
3200	REAL(wp) :: lai !< leaf area index at current surface element
3201	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
3202
3203	REAL(wp) :: slinnfac
3204	REAL(wp) :: visc !< Viscosity
3205	REAL(wp) :: vs !< Sedimentation velocity
3206	REAL(wp) :: vd_lu !< deposition velocity (m/s)
3207	REAL(wp) :: rs !< Sedimentaion resistance (s/m)
3208	REAL(wp) :: rb !< quasi-laminar boundary layer resistance (s/m)
3209	REAL(wp) :: rc_tot !< total canopy resistance (s/m)
3210
3211	REAL(wp) :: conc_ijk_ugm3 !< concentration at i, j, k in ug/m3
3212	REAL(wp) :: diffusivity !< diffusivity
3213
3214
3215	REAL(wp), DIMENSION(nspec) :: bud_luv !< budget for LSM vegetation type at current surface element
3216	REAL(wp), DIMENSION(nspec) :: bud_lup !< budget for LSM pavement type at current surface element
3217	REAL(wp), DIMENSION(nspec) :: bud_luw !< budget for LSM water type at current surface element
3218	REAL(wp), DIMENSION(nspec) :: bud_luu !< budget for USM walls/roofs at current surface element
3219	REAL(wp), DIMENSION(nspec) :: bud_lug !< budget for USM green surfaces at current surface element
3220	REAL(wp), DIMENSION(nspec) :: bud_lud !< budget for USM windows at current surface element
3221	REAL(wp), DIMENSION(nspec) :: bud !< overall budget at current surface element
3222	REAL(wp), DIMENSION(nspec) :: conc_ijk !< concentration at i,j,k
3223	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3), for now kept to zero for all species!
3224
3225
3226	REAL(wp) :: temp_tmp !< temperatur at i,j,k
3227	REAL(wp) :: ts !< surface temperatur in degrees celsius
3228	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
3229	!
3230	!-- Particle parameters (PM10 (1), PM25 (2))
3231	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
3232	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
3233	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
3234	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
3235	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
3236	/), (/ 3, 2 /) )
3237
3238	LOGICAL :: match_lsm !< flag indicating natural-type surface
3239	LOGICAL :: match_usm !< flag indicating urban-type surface
3240	!
3241	!-- List of names of possible tracers
3242	CHARACTER(LEN=*), PARAMETER :: pspecnames(nposp) = (/ &
3243	'NO2 ', & !< NO2
3244	'NO ', & !< NO
3245	'O3 ', & !< O3
3246	'CO ', & !< CO
3247	'form ', & !< FORM
3248	'ald ', & !< ALD
3249	'pan ', & !< PAN
3250	'mgly ', & !< MGLY
3251	'par ', & !< PAR
3252	'ole ', & !< OLE
3253	'eth ', & !< ETH
3254	'tol ', & !< TOL
3255	'cres ', & !< CRES
3256	'xyl ', & !< XYL
3257	'SO4a_f ', & !< SO4a_f
3258	'SO2 ', & !< SO2
3259	'HNO2 ', & !< HNO2
3260	'CH4 ', & !< CH4
3261	'NH3 ', & !< NH3
3262	'NO3 ', & !< NO3
3263	'OH ', & !< OH
3264	'HO2 ', & !< HO2
3265	'N2O5 ', & !< N2O5
3266	'SO4a_c ', & !< SO4a_c
3267	'NH4a_f ', & !< NH4a_f
3268	'NO3a_f ', & !< NO3a_f
3269	'NO3a_c ', & !< NO3a_c
3270	'C2O3 ', & !< C2O3
3271	'XO2 ', & !< XO2
3272	'XO2N ', & !< XO2N
3273	'cro ', & !< CRO
3274	'HNO3 ', & !< HNO3
3275	'H2O2 ', & !< H2O2
3276	'iso ', & !< ISO
3277	'ispd ', & !< ISPD
3278	'to2 ', & !< TO2
3279	'open ', & !< OPEN
3280	'terp ', & !< TERP
3281	'ec_f ', & !< EC_f
3282	'ec_c ', & !< EC_c
3283	'pom_f ', & !< POM_f
3284	'pom_c ', & !< POM_c
3285	'ppm_f ', & !< PPM_f
3286	'ppm_c ', & !< PPM_c
3287	'na_ff ', & !< Na_ff
3288	'na_f ', & !< Na_f
3289	'na_c ', & !< Na_c
3290	'na_cc ', & !< Na_cc
3291	'na_ccc ', & !< Na_ccc
3292	'dust_ff ', & !< dust_ff
3293	'dust_f ', & !< dust_f
3294	'dust_c ', & !< dust_c
3295	'dust_cc ', & !< dust_cc
3296	'dust_ccc ', & !< dust_ccc
3297	'tpm10 ', & !< tpm10
3298	'tpm25 ', & !< tpm25
3299	'tss ', & !< tss
3300	'tdust ', & !< tdust
3301	'tc ', & !< tc
3302	'tcg ', & !< tcg
3303	'tsoa ', & !< tsoa
3304	'tnmvoc ', & !< tnmvoc
3305	'SOxa ', & !< SOxa
3306	'NOya ', & !< NOya
3307	'NHxa ', & !< NHxa
3308	'NO2_obs ', & !< NO2_obs
3309	'tpm10_biascorr', & !< tpm10_biascorr
3310	'tpm25_biascorr', & !< tpm25_biascorr
3311	'O3_biascorr ' /) !< o3_biascorr
3312	!
3313	!-- tracer mole mass:
3314	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3315	xm_O * 2 + xm_N, & !< NO2
3316	xm_O + xm_N, & !< NO
3317	xm_O * 3, & !< O3
3318	xm_C + xm_O, & !< CO
3319	xm_H * 2 + xm_C + xm_O, & !< FORM
3320	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3321	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3322	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3323	xm_H * 3 + xm_C, & !< PAR
3324	xm_H * 3 + xm_C * 2, & !< OLE
3325	xm_H * 4 + xm_C * 2, & !< ETH
3326	xm_H * 8 + xm_C * 7, & !< TOL
3327	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3328	xm_H * 10 + xm_C * 8, & !< XYL
3329	xm_S + xm_O * 4, & !< SO4a_f
3330	xm_S + xm_O * 2, & !< SO2
3331	xm_H + xm_O * 2 + xm_N, & !< HNO2
3332	xm_H * 4 + xm_C, & !< CH4
3333	xm_H * 3 + xm_N, & !< NH3
3334	xm_O * 3 + xm_N, & !< NO3
3335	xm_H + xm_O, & !< OH
3336	xm_H + xm_O * 2, & !< HO2
3337	xm_O * 5 + xm_N * 2, & !< N2O5
3338	xm_S + xm_O * 4, & !< SO4a_c
3339	xm_H * 4 + xm_N, & !< NH4a_f
3340	xm_O * 3 + xm_N, & !< NO3a_f
3341	xm_O * 3 + xm_N, & !< NO3a_c
3342	xm_C * 2 + xm_O * 3, & !< C2O3
3343	xm_dummy, & !< XO2
3344	xm_dummy, & !< XO2N
3345	xm_dummy, & !< CRO
3346	xm_H + xm_O * 3 + xm_N, & !< HNO3
3347	xm_H * 2 + xm_O * 2, & !< H2O2
3348	xm_H * 8 + xm_C * 5, & !< ISO
3349	xm_dummy, & !< ISPD
3350	xm_dummy, & !< TO2
3351	xm_dummy, & !< OPEN
3352	xm_H * 16 + xm_C * 10, & !< TERP
3353	xm_dummy, & !< EC_f
3354	xm_dummy, & !< EC_c
3355	xm_dummy, & !< POM_f
3356	xm_dummy, & !< POM_c
3357	xm_dummy, & !< PPM_f
3358	xm_dummy, & !< PPM_c
3359	xm_Na, & !< Na_ff
3360	xm_Na, & !< Na_f
3361	xm_Na, & !< Na_c
3362	xm_Na, & !< Na_cc
3363	xm_Na, & !< Na_ccc
3364	xm_dummy, & !< dust_ff
3365	xm_dummy, & !< dust_f
3366	xm_dummy, & !< dust_c
3367	xm_dummy, & !< dust_cc
3368	xm_dummy, & !< dust_ccc
3369	xm_dummy, & !< tpm10
3370	xm_dummy, & !< tpm25
3371	xm_dummy, & !< tss
3372	xm_dummy, & !< tdust
3373	xm_dummy, & !< tc
3374	xm_dummy, & !< tcg
3375	xm_dummy, & !< tsoa
3376	xm_dummy, & !< tnmvoc
3377	xm_dummy, & !< SOxa
3378	xm_dummy, & !< NOya
3379	xm_dummy, & !< NHxa
3380	xm_O * 2 + xm_N, & !< NO2_obs
3381	xm_dummy, & !< tpm10_biascorr
3382	xm_dummy, & !< tpm25_biascorr
3383	xm_O * 3 /) !< o3_biascorr
3384	!
3385	!-- Get current day of the year
3386	CALL get_date_time( time_since_reference_point, day_of_year = day_of_year )
3387	!
3388	!-- Initialize surface element m
3389	m = 0
3390	k = 0
3391	!
3392	!-- LSM or USM surface present at i,j:
3393	!-- Default surfaces are NOT considered for deposition
3394	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3395	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3396	!
3397	!--For LSM surfaces
3398
3399	IF ( match_lsm ) THEN
3400	!
3401	!-- Get surface element information at i,j:
3402	m = surf_lsm_h%start_index(j,i)
3403	k = surf_lsm_h%k(m)
3404	!
3405	!-- Get needed variables for surface element m
3406	ustar_surf = surf_lsm_h%us(m)
3407	z0h_surf = surf_lsm_h%z0h(m)
3408	r_aero_surf = surf_lsm_h%r_a(m)
3409	solar_rad = surf_lsm_h%rad_sw_dir(m) + surf_lsm_h%rad_sw_dif(m)
3410
3411	lai = surf_lsm_h%lai(m)
3412	sai = lai + 1
3413	!
3414	!-- For small grid spacing neglect R_a
3415	IF ( dzw(k) <= 1.0 ) THEN
3416	r_aero_surf = 0.0_wp
3417	ENDIF
3418	!
3419	!-- Initialize lu's
3420	luv_palm = 0
3421	luv_dep = 0
3422	lup_palm = 0
3423	lup_dep = 0
3424	luw_palm = 0
3425	luw_dep = 0
3426	!
3427	!-- Initialize budgets
3428	bud_luv = 0.0_wp
3429	bud_lup = 0.0_wp
3430	bud_luw = 0.0_wp
3431	!
3432	!-- Get land use for i,j and assign to DEPAC lu
3433	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3434	luv_palm = surf_lsm_h%vegetation_type(m)
3435	IF ( luv_palm == ind_luv_user ) THEN
3436	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3437	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3438	ELSEIF ( luv_palm == ind_luv_b_soil ) THEN
3439	luv_dep = 9
3440	ELSEIF ( luv_palm == ind_luv_mixed_crops ) THEN
3441	luv_dep = 2
3442	ELSEIF ( luv_palm == ind_luv_s_grass ) THEN
3443	luv_dep = 1
3444	ELSEIF ( luv_palm == ind_luv_ev_needle_trees ) THEN
3445	luv_dep = 4
3446	ELSEIF ( luv_palm == ind_luv_de_needle_trees ) THEN
3447	luv_dep = 4
3448	ELSEIF ( luv_palm == ind_luv_ev_broad_trees ) THEN
3449	luv_dep = 12
3450	ELSEIF ( luv_palm == ind_luv_de_broad_trees ) THEN
3451	luv_dep = 5
3452	ELSEIF ( luv_palm == ind_luv_t_grass ) THEN
3453	luv_dep = 1
3454	ELSEIF ( luv_palm == ind_luv_desert ) THEN
3455	luv_dep = 9
3456	ELSEIF ( luv_palm == ind_luv_tundra ) THEN
3457	luv_dep = 8
3458	ELSEIF ( luv_palm == ind_luv_irr_crops ) THEN
3459	luv_dep = 2
3460	ELSEIF ( luv_palm == ind_luv_semidesert ) THEN
3461	luv_dep = 8
3462	ELSEIF ( luv_palm == ind_luv_ice ) THEN
3463	luv_dep = 10
3464	ELSEIF ( luv_palm == ind_luv_marsh ) THEN
3465	luv_dep = 8
3466	ELSEIF ( luv_palm == ind_luv_ev_shrubs ) THEN
3467	luv_dep = 14
3468	ELSEIF ( luv_palm == ind_luv_de_shrubs ) THEN
3469	luv_dep = 14
3470	ELSEIF ( luv_palm == ind_luv_mixed_forest ) THEN
3471	luv_dep = 4
3472	ELSEIF ( luv_palm == ind_luv_intrup_forest ) THEN
3473	luv_dep = 8
3474	ENDIF
3475	ENDIF
3476
3477	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3478	lup_palm = surf_lsm_h%pavement_type(m)
3479	IF ( lup_palm == ind_lup_user ) THEN
3480	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3481	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3482	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3483	lup_dep = 9
3484	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3485	lup_dep = 9
3486	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3487	lup_dep = 9
3488	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3489	lup_dep = 9
3490	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3491	lup_dep = 9
3492	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3493	lup_dep = 9
3494	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3495	lup_dep = 9
3496	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3497	lup_dep = 9
3498	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3499	lup_dep = 9
3500	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3501	lup_dep = 9
3502	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3503	lup_dep = 9
3504	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3505	lup_dep = 9
3506	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3507	lup_dep = 9
3508	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3509	lup_dep = 9
3510	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3511	lup_dep = 9
3512	ENDIF
3513	ENDIF
3514
3515	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3516	luw_palm = surf_lsm_h%water_type(m)
3517	IF ( luw_palm == ind_luw_user ) THEN
3518	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3519	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3520	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3521	luw_dep = 13
3522	ELSEIF ( luw_palm == ind_luw_river ) THEN
3523	luw_dep = 13
3524	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3525	luw_dep = 6
3526	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3527	luw_dep = 13
3528	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3529	luw_dep = 13
3530	ENDIF
3531	ENDIF
3532	!
3533	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3534	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3535	nwet = 1
3536	ELSE
3537	nwet = 0
3538	ENDIF
3539	!
3540	!-- Compute length of time step
3541	IF ( call_chem_at_all_substeps ) THEN
3542	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3543	ELSE
3544	dt_chem = dt_3d
3545	ENDIF
3546
3547	dh = dzw(k)
3548	inv_dh = 1.0_wp / dh
3549	dt_dh = dt_chem/dh
3550	!
3551	!-- Concentration at i,j,k
3552	DO lsp = 1, nspec
3553	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
3554	ENDDO
3555
3556	!-- Temperature at i,j,k
3557	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3558
3559	ts = temp_tmp - 273.15 !< in degrees celcius
3560	!
3561	!-- Viscosity of air
3562	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
3563	!
3564	!-- Air density at k
3565	dens = rho_air_zw(k)
3566	!
3567	!-- Calculate relative humidity from specific humidity for DEPAC
3568	qv_tmp = MAX(q(k,j,i),0.0_wp)
3569	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
3570	!
3571	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3572	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3573	!
3574	!-- Vegetation
3575	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3576
3577	!
3578	!-- No vegetation on bare soil, desert or ice:
3579	IF ( ( luv_palm == ind_luv_b_soil ) .OR. &
3580	( luv_palm == ind_luv_desert ) .OR. &
3581	( luv_palm == ind_luv_ice ) ) THEN
3582
3583	lai = 0.0_wp
3584	sai = 0.0_wp
3585
3586	ENDIF
3587
3588	slinnfac = 1.0_wp
3589	!
3590	!-- Get deposition velocity vd
3591	DO lsp = 1, nvar
3592	!
3593	!-- Initialize
3594	vs = 0.0_wp
3595	vd_lu = 0.0_wp
3596	rs = 0.0_wp
3597	rb = 0.0_wp
3598	rc_tot = 0.0_wp
3599	IF ( spc_names(lsp) == 'PM10' ) THEN
3600	part_type = 1
3601	!
3602	!-- Sedimentation velocity
3603	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3604	particle_pars(ind_p_size, part_type), &
3605	particle_pars(ind_p_slip, part_type), &
3606	visc)
3607
3608	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3609	vs, &
3610	particle_pars(ind_p_size, part_type), &
3611	particle_pars(ind_p_slip, part_type), &
3612	nwet, temp_tmp, dens, visc, &
3613	luv_dep, &
3614	r_aero_surf, ustar_surf )
3615
3616	bud_luv(lsp) = - conc_ijk(lsp) * &
3617	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3618
3619
3620	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3621	part_type = 2
3622	!
3623	!-- Sedimentation velocity
3624	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3625	particle_pars(ind_p_size, part_type), &
3626	particle_pars(ind_p_slip, part_type), &
3627	visc)
3628
3629	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3630	vs, &
3631	particle_pars(ind_p_size, part_type), &
3632	particle_pars(ind_p_slip, part_type), &
3633	nwet, temp_tmp, dens, visc, &
3634	luv_dep , &
3635	r_aero_surf, ustar_surf )
3636
3637	bud_luv(lsp) = - conc_ijk(lsp) * &
3638	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3639
3640	ELSE !< GASES
3641	!
3642	!-- Read spc_name of current species for gas parameter
3643	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3644	i_pspec = 0
3645	DO pspec = 1, nposp
3646	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3647	i_pspec = pspec
3648	END IF
3649	ENDDO
3650
3651	ELSE
3652	!
3653	!-- For now species not deposited
3654	CYCLE
3655	ENDIF
3656	!
3657	!-- Factor used for conversion from ppb to ug/m3 :
3658	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3659	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3660	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3661	!-- thus:
3662	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3663	!-- Use density at k:
3664
3665	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3666	!
3667	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3668	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3669	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3670	!
3671	!-- Diffusivity for DEPAC relevant gases
3672	!-- Use default value
3673	diffusivity = 0.11e-4
3674	!
3675	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3676	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3677	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3678	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3679	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3680	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3681	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3682	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3683	!
3684	!-- Get quasi-laminar boundary layer resistance rb:
3685	CALL get_rb_cell( (luv_dep == ilu_water_sea) .OR. (luv_dep == ilu_water_inland), &
3686	z0h_surf, ustar_surf, diffusivity, &
3687	rb )
3688	!
3689	!-- Get rc_tot
3690	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, solar_rad, cos_zenith, &
3691	rh_surf, lai, sai, nwet, luv_dep, 2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3692	r_aero_surf , rb )
3693	!
3694	!-- Calculate budget
3695	IF ( rc_tot <= 0.0 ) THEN
3696
3697	bud_luv(lsp) = 0.0_wp
3698
3699	ELSE
3700
3701	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3702
3703	bud_luv(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3704	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3705	ENDIF
3706
3707	ENDIF
3708	ENDDO
3709	ENDIF
3710	!
3711	!-- Pavement
3712	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3713	!
3714	!-- No vegetation on pavements:
3715	lai = 0.0_wp
3716	sai = 0.0_wp
3717
3718	slinnfac = 1.0_wp
3719	!
3720	!-- Get vd
3721	DO lsp = 1, nvar
3722	!
3723	!-- Initialize
3724	vs = 0.0_wp
3725	vd_lu = 0.0_wp
3726	rs = 0.0_wp
3727	rb = 0.0_wp
3728	rc_tot = 0.0_wp
3729	IF ( spc_names(lsp) == 'PM10' ) THEN
3730	part_type = 1
3731	!
3732	!-- Sedimentation velocity:
3733	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3734	particle_pars(ind_p_size, part_type), &
3735	particle_pars(ind_p_slip, part_type), &
3736	visc)
3737
3738	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3739	vs, &
3740	particle_pars(ind_p_size, part_type), &
3741	particle_pars(ind_p_slip, part_type), &
3742	nwet, temp_tmp, dens, visc, &
3743	lup_dep, &
3744	r_aero_surf, ustar_surf )
3745
3746	bud_lup(lsp) = - conc_ijk(lsp) * &
3747	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3748
3749
3750	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3751	part_type = 2
3752	!
3753	!-- Sedimentation velocity:
3754	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3755	particle_pars(ind_p_size, part_type), &
3756	particle_pars(ind_p_slip, part_type), &
3757	visc)
3758
3759	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3760	vs, &
3761	particle_pars(ind_p_size, part_type), &
3762	particle_pars(ind_p_slip, part_type), &
3763	nwet, temp_tmp, dens, visc, &
3764	lup_dep, &
3765	r_aero_surf, ustar_surf )
3766
3767	bud_lup(lsp) = - conc_ijk(lsp) * &
3768	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3769
3770	ELSE !<GASES
3771	!
3772	!-- Read spc_name of current species for gas parameter
3773
3774	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3775	i_pspec = 0
3776	DO pspec = 1, nposp
3777	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3778	i_pspec = pspec
3779	END IF
3780	ENDDO
3781
3782	ELSE
3783	!
3784	!-- For now species not deposited
3785	CYCLE
3786	ENDIF
3787	!
3788	!-- Factor used for conversion from ppb to ug/m3 :
3789	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3790	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3791	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3792	!-- thus:
3793	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3794	!-- Use density at lowest layer:
3795
3796	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3797	!
3798	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3799	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3800	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3801	!
3802	!-- Diffusivity for DEPAC relevant gases
3803	!-- Use default value
3804	diffusivity = 0.11e-4
3805	!
3806	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3807	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3808	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3809	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3810	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3811	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3812	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3813	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3814	!
3815	!-- Get quasi-laminar boundary layer resistance rb:
3816	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3817	z0h_surf, ustar_surf, diffusivity, rb )
3818	!
3819	!-- Get rc_tot
3820	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3821	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lup_dep, 2, &
3822	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3823	r_aero_surf , rb )
3824	!
3825	!-- Calculate budget
3826	IF ( rc_tot <= 0.0 ) THEN
3827	bud_lup(lsp) = 0.0_wp
3828	ELSE
3829	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3830	bud_lup(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3831	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3832	ENDIF
3833
3834	ENDIF
3835	ENDDO
3836	ENDIF
3837	!
3838	!-- Water
3839	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3840	!
3841	!-- No vegetation on water:
3842	lai = 0.0_wp
3843	sai = 0.0_wp
3844	slinnfac = 1.0_wp
3845	!
3846	!-- Get vd
3847	DO lsp = 1, nvar
3848	!
3849	!-- Initialize
3850	vs = 0.0_wp
3851	vd_lu = 0.0_wp
3852	rs = 0.0_wp
3853	rb = 0.0_wp
3854	rc_tot = 0.0_wp
3855	IF ( spc_names(lsp) == 'PM10' ) THEN
3856	part_type = 1
3857	!
3858	!-- Sedimentation velocity:
3859	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3860	particle_pars(ind_p_size, part_type), &
3861	particle_pars(ind_p_slip, part_type), &
3862	visc)
3863
3864	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3865	vs, &
3866	particle_pars(ind_p_size, part_type), &
3867	particle_pars(ind_p_slip, part_type), &
3868	nwet, temp_tmp, dens, visc, &
3869	luw_dep, &
3870	r_aero_surf, ustar_surf )
3871
3872	bud_luw(lsp) = - conc_ijk(lsp) * &
3873	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3874
3875	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3876	part_type = 2
3877	!
3878	!-- Sedimentation velocity:
3879	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3880	particle_pars(ind_p_size, part_type), &
3881	particle_pars(ind_p_slip, part_type), &
3882	visc)
3883
3884	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3885	vs, &
3886	particle_pars(ind_p_size, part_type), &
3887	particle_pars(ind_p_slip, part_type), &
3888	nwet, temp_tmp, dens, visc, &
3889	luw_dep, &
3890	r_aero_surf, ustar_surf )
3891
3892	bud_luw(lsp) = - conc_ijk(lsp) * &
3893	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3894
3895	ELSE !<GASES
3896	!
3897	!-- Read spc_name of current species for gas PARAMETER
3898
3899	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3900	i_pspec = 0
3901	DO pspec = 1, nposp
3902	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3903	i_pspec = pspec
3904	END IF
3905	ENDDO
3906
3907	ELSE
3908	!
3909	!-- For now species not deposited
3910	CYCLE
3911	ENDIF
3912	!
3913	!-- Factor used for conversion from ppb to ug/m3 :
3914	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3915	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3916	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3917	!-- thus:
3918	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3919	!-- Use density at lowest layer:
3920
3921	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3922	!
3923	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3924	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3925	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3926	!
3927	!-- Diffusivity for DEPAC relevant gases
3928	!-- Use default value
3929	diffusivity = 0.11e-4
3930	!
3931	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3932	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3933	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3934	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3935	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3936	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3937	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3938	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3939	!
3940	!-- Get quasi-laminar boundary layer resistance rb:
3941	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3942	z0h_surf, ustar_surf, diffusivity, rb )
3943
3944	!-- Get rc_tot
3945	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3946	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luw_dep, 2, &
3947	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3948	r_aero_surf , rb )
3949	!
3950	!-- Calculate budget
3951	IF ( rc_tot <= 0.0 ) THEN
3952
3953	bud_luw(lsp) = 0.0_wp
3954
3955	ELSE
3956
3957	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3958
3959	bud_luw(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3960	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3961	ENDIF
3962
3963	ENDIF
3964	ENDDO
3965	ENDIF
3966
3967
3968	bud = 0.0_wp
3969	!
3970	!-- Calculate overall budget for surface m and adapt concentration
3971	DO lsp = 1, nspec
3972
3973	bud(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_luv(lsp) + &
3974	surf_lsm_h%frac(ind_pav_green,m) * bud_lup(lsp) + &
3975	surf_lsm_h%frac(ind_wat_win,m) * bud_luw(lsp)
3976	!
3977	!-- Compute new concentration:
3978	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
3979
3980	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, conc_ijk(lsp))
3981
3982	ENDDO
3983
3984	ENDIF
3985	!
3986	!-- For USM surfaces
3987
3988	IF ( match_usm ) THEN
3989	!
3990	!-- Get surface element information at i,j:
3991	m = surf_usm_h%start_index(j,i)
3992	k = surf_usm_h%k(m)
3993	!
3994	!-- Get needed variables for surface element m
3995	ustar_surf = surf_usm_h%us(m)
3996	z0h_surf = surf_usm_h%z0h(m)
3997	r_aero_surf = surf_usm_h%r_a(m)
3998	solar_rad = surf_usm_h%rad_sw_dir(m) + surf_usm_h%rad_sw_dif(m)
3999	lai = surf_usm_h%lai(m)
4000	sai = lai + 1
4001	!
4002	!-- For small grid spacing neglect R_a
4003	IF ( dzw(k) <= 1.0 ) THEN
4004	r_aero_surf = 0.0_wp
4005	ENDIF
4006	!
4007	!-- Initialize lu's
4008	luu_palm = 0
4009	luu_dep = 0
4010	lug_palm = 0
4011	lug_dep = 0
4012	lud_palm = 0
4013	lud_dep = 0
4014	!
4015	!-- Initialize budgets
4016	bud_luu = 0.0_wp
4017	bud_lug = 0.0_wp
4018	bud_lud = 0.0_wp
4019	!
4020	!-- Get land use for i,j and assign to DEPAC lu
4021	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4022	!
4023	!-- For green urban surfaces (e.g. green roofs
4024	!-- assume LU short grass
4025	lug_palm = ind_luv_s_grass
4026	IF ( lug_palm == ind_luv_user ) THEN
4027	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
4028	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
4029	ELSEIF ( lug_palm == ind_luv_b_soil ) THEN
4030	lug_dep = 9
4031	ELSEIF ( lug_palm == ind_luv_mixed_crops ) THEN
4032	lug_dep = 2
4033	ELSEIF ( lug_palm == ind_luv_s_grass ) THEN
4034	lug_dep = 1
4035	ELSEIF ( lug_palm == ind_luv_ev_needle_trees ) THEN
4036	lug_dep = 4
4037	ELSEIF ( lug_palm == ind_luv_de_needle_trees ) THEN
4038	lug_dep = 4
4039	ELSEIF ( lug_palm == ind_luv_ev_broad_trees ) THEN
4040	lug_dep = 12
4041	ELSEIF ( lug_palm == ind_luv_de_broad_trees ) THEN
4042	lug_dep = 5
4043	ELSEIF ( lug_palm == ind_luv_t_grass ) THEN
4044	lug_dep = 1
4045	ELSEIF ( lug_palm == ind_luv_desert ) THEN
4046	lug_dep = 9
4047	ELSEIF ( lug_palm == ind_luv_tundra ) THEN
4048	lug_dep = 8
4049	ELSEIF ( lug_palm == ind_luv_irr_crops ) THEN
4050	lug_dep = 2
4051	ELSEIF ( lug_palm == ind_luv_semidesert ) THEN
4052	lug_dep = 8
4053	ELSEIF ( lug_palm == ind_luv_ice ) THEN
4054	lug_dep = 10
4055	ELSEIF ( lug_palm == ind_luv_marsh ) THEN
4056	lug_dep = 8
4057	ELSEIF ( lug_palm == ind_luv_ev_shrubs ) THEN
4058	lug_dep = 14
4059	ELSEIF ( lug_palm == ind_luv_de_shrubs ) THEN
4060	lug_dep = 14
4061	ELSEIF ( lug_palm == ind_luv_mixed_forest ) THEN
4062	lug_dep = 4
4063	ELSEIF ( lug_palm == ind_luv_intrup_forest ) THEN
4064	lug_dep = 8
4065	ENDIF
4066	ENDIF
4067
4068	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4069	!
4070	!-- For walls in USM assume concrete walls/roofs,
4071	!-- assumed LU class desert as also assumed for
4072	!-- pavements in LSM
4073	luu_palm = ind_lup_conc
4074	IF ( luu_palm == ind_lup_user ) THEN
4075	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4076	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
4077	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
4078	luu_dep = 9
4079	ELSEIF ( luu_palm == ind_lup_asph ) THEN
4080	luu_dep = 9
4081	ELSEIF ( luu_palm == ind_lup_conc ) THEN
4082	luu_dep = 9
4083	ELSEIF ( luu_palm == ind_lup_sett ) THEN
4084	luu_dep = 9
4085	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
4086	luu_dep = 9
4087	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
4088	luu_dep = 9
4089	ELSEIF ( luu_palm == ind_lup_metal ) THEN
4090	luu_dep = 9
4091	ELSEIF ( luu_palm == ind_lup_wood ) THEN
4092	luu_dep = 9
4093	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
4094	luu_dep = 9
4095	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
4096	luu_dep = 9
4097	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
4098	luu_dep = 9
4099	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
4100	luu_dep = 9
4101	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
4102	luu_dep = 9
4103	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
4104	luu_dep = 9
4105	ELSEIF ( luu_palm == ind_lup_clay ) THEN
4106	luu_dep = 9
4107	ENDIF
4108	ENDIF
4109
4110	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4111	!
4112	!-- For windows in USM assume metal as this is
4113	!-- as close as we get, assumed LU class desert
4114	!-- as also assumed for pavements in LSM
4115	lud_palm = ind_lup_metal
4116	IF ( lud_palm == ind_lup_user ) THEN
4117	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4118	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
4119	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
4120	lud_dep = 9
4121	ELSEIF ( lud_palm == ind_lup_asph ) THEN
4122	lud_dep = 9
4123	ELSEIF ( lud_palm == ind_lup_conc ) THEN
4124	lud_dep = 9
4125	ELSEIF ( lud_palm == ind_lup_sett ) THEN
4126	lud_dep = 9
4127	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
4128	lud_dep = 9
4129	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
4130	lud_dep = 9
4131	ELSEIF ( lud_palm == ind_lup_metal ) THEN
4132	lud_dep = 9
4133	ELSEIF ( lud_palm == ind_lup_wood ) THEN
4134	lud_dep = 9
4135	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
4136	lud_dep = 9
4137	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
4138	lud_dep = 9
4139	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
4140	lud_dep = 9
4141	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
4142	lud_dep = 9
4143	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
4144	lud_dep = 9
4145	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
4146	lud_dep = 9
4147	ELSEIF ( lud_palm == ind_lup_clay ) THEN
4148	lud_dep = 9
4149	ENDIF
4150	ENDIF
4151	!
4152	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
4153	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
4154	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
4155	! nwet = 1
4156	!ELSE
4157	nwet = 0
4158	!ENDIF
4159	!
4160	!-- Compute length of time step
4161	IF ( call_chem_at_all_substeps ) THEN
4162	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
4163	ELSE
4164	dt_chem = dt_3d
4165	ENDIF
4166
4167	dh = dzw(k)
4168	inv_dh = 1.0_wp / dh
4169	dt_dh = dt_chem/dh
4170	!
4171	!-- Concentration at i,j,k
4172	DO lsp = 1, nspec
4173	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
4174	ENDDO
4175	!
4176	!-- Temperature at i,j,k
4177	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
4178
4179	ts = temp_tmp - 273.15 !< in degrees celcius
4180	!
4181	!-- Viscosity of air
4182	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
4183	!
4184	!-- Air density at k
4185	dens = rho_air_zw(k)
4186	!
4187	!-- Calculate relative humidity from specific humidity for DEPAC
4188	qv_tmp = MAX(q(k,j,i),0.0_wp)
4189	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
4190	!
4191	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
4192	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
4193	!
4194	!-- Walls/roofs
4195	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4196	!
4197	!-- No vegetation on non-green walls:
4198	lai = 0.0_wp
4199	sai = 0.0_wp
4200
4201	slinnfac = 1.0_wp
4202	!
4203	!-- Get vd
4204	DO lsp = 1, nvar
4205	!
4206	!-- Initialize
4207	vs = 0.0_wp
4208	vd_lu = 0.0_wp
4209	rs = 0.0_wp
4210	rb = 0.0_wp
4211	rc_tot = 0.0_wp
4212	IF (spc_names(lsp) == 'PM10' ) THEN
4213	part_type = 1
4214	!
4215	!-- Sedimentation velocity
4216	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4217	particle_pars(ind_p_size, part_type), &
4218	particle_pars(ind_p_slip, part_type), &
4219	visc)
4220
4221	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4222	vs, &
4223	particle_pars(ind_p_size, part_type), &
4224	particle_pars(ind_p_slip, part_type), &
4225	nwet, temp_tmp, dens, visc, &
4226	luu_dep, &
4227	r_aero_surf, ustar_surf )
4228
4229	bud_luu(lsp) = - conc_ijk(lsp) * &
4230	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4231
4232	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4233	part_type = 2
4234	!
4235	!-- Sedimentation velocity
4236	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4237	particle_pars(ind_p_size, part_type), &
4238	particle_pars(ind_p_slip, part_type), &
4239	visc)
4240
4241	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4242	vs, &
4243	particle_pars(ind_p_size, part_type), &
4244	particle_pars(ind_p_slip, part_type), &
4245	nwet, temp_tmp, dens, visc, &
4246	luu_dep , &
4247	r_aero_surf, ustar_surf )
4248
4249	bud_luu(lsp) = - conc_ijk(lsp) * &
4250	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4251
4252	ELSE !< GASES
4253	!
4254	!-- Read spc_name of current species for gas parameter
4255
4256	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4257	i_pspec = 0
4258	DO pspec = 1, nposp
4259	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4260	i_pspec = pspec
4261	END IF
4262	ENDDO
4263	ELSE
4264	!
4265	!-- For now species not deposited
4266	CYCLE
4267	ENDIF
4268	!
4269	!-- Factor used for conversion from ppb to ug/m3 :
4270	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4271	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4272	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4273	!-- thus:
4274	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4275	!-- Use density at k:
4276
4277	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4278
4279	!
4280	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4281	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4282	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4283	!
4284	!-- Diffusivity for DEPAC relevant gases
4285	!-- Use default value
4286	diffusivity = 0.11e-4
4287	!
4288	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4289	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4290	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4291	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4292	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4293	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4294	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4295	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4296	!
4297	!-- Get quasi-laminar boundary layer resistance rb:
4298	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
4299	z0h_surf, ustar_surf, diffusivity, &
4300	rb )
4301	!
4302	!-- Get rc_tot
4303	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4304	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luu_dep, 2, &
4305	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4306	r_aero_surf, rb )
4307	!
4308	!-- Calculate budget
4309	IF ( rc_tot <= 0.0 ) THEN
4310
4311	bud_luu(lsp) = 0.0_wp
4312
4313	ELSE
4314
4315	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4316
4317	bud_luu(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4318	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4319	ENDIF
4320
4321	ENDIF
4322	ENDDO
4323	ENDIF
4324	!
4325	!-- Green usm surfaces
4326	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4327
4328	!
4329	!-- No vegetation on bare soil, desert or ice:
4330	IF ( ( lug_palm == ind_luv_b_soil ) .OR. &
4331	( lug_palm == ind_luv_desert ) .OR. &
4332	( lug_palm == ind_luv_ice ) ) THEN
4333
4334	lai = 0.0_wp
4335	sai = 0.0_wp
4336
4337	ENDIF
4338
4339
4340	slinnfac = 1.0_wp
4341	!
4342	!-- Get vd
4343	DO lsp = 1, nvar
4344	!
4345	!-- Initialize
4346	vs = 0.0_wp
4347	vd_lu = 0.0_wp
4348	rs = 0.0_wp
4349	rb = 0.0_wp
4350	rc_tot = 0.0_wp
4351	IF ( spc_names(lsp) == 'PM10' ) THEN
4352	part_type = 1
4353	!
4354	!-- Sedimentation velocity
4355	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4356	particle_pars(ind_p_size, part_type), &
4357	particle_pars(ind_p_slip, part_type), &
4358	visc)
4359
4360	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4361	vs, &
4362	particle_pars(ind_p_size, part_type), &
4363	particle_pars(ind_p_slip, part_type), &
4364	nwet, temp_tmp, dens, visc, &
4365	lug_dep, &
4366	r_aero_surf, ustar_surf )
4367
4368	bud_lug(lsp) = - conc_ijk(lsp) * &
4369	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4370
4371	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4372	part_type = 2
4373	!
4374	!-- Sedimentation velocity
4375	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4376	particle_pars(ind_p_size, part_type), &
4377	particle_pars(ind_p_slip, part_type), &
4378	visc)
4379
4380	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4381	vs, &
4382	particle_pars(ind_p_size, part_type), &
4383	particle_pars(ind_p_slip, part_type), &
4384	nwet, temp_tmp, dens, visc, &
4385	lug_dep, &
4386	r_aero_surf, ustar_surf )
4387
4388	bud_lug(lsp) = - conc_ijk(lsp) * &
4389	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4390
4391	ELSE !< GASES
4392	!
4393	!-- Read spc_name of current species for gas parameter
4394
4395	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4396	i_pspec = 0
4397	DO pspec = 1, nposp
4398	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4399	i_pspec = pspec
4400	END IF
4401	ENDDO
4402	ELSE
4403	!
4404	!-- For now species not deposited
4405	CYCLE
4406	ENDIF
4407	!
4408	!-- Factor used for conversion from ppb to ug/m3 :
4409	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4410	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4411	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4412	!-- thus:
4413	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4414	!-- Use density at k:
4415
4416	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4417	!
4418	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4419	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4420	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4421	!
4422	!-- Diffusivity for DEPAC relevant gases
4423	!-- Use default value
4424	diffusivity = 0.11e-4
4425	!
4426	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4427	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4428	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4429	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4430	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4431	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4432	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4433	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4434	!
4435	!-- Get quasi-laminar boundary layer resistance rb:
4436	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4437	z0h_surf, ustar_surf, diffusivity, &
4438	rb )
4439	!
4440	!-- Get rc_tot
4441	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4442	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lug_dep, 2, &
4443	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4444	r_aero_surf , rb )
4445	!
4446	!-- Calculate budget
4447	IF ( rc_tot <= 0.0 ) THEN
4448
4449	bud_lug(lsp) = 0.0_wp
4450
4451	ELSE
4452
4453	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4454
4455	bud_lug(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4456	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4457	ENDIF
4458
4459	ENDIF
4460	ENDDO
4461	ENDIF
4462	!
4463	!-- Windows
4464	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4465	!
4466	!-- No vegetation on windows:
4467	lai = 0.0_wp
4468	sai = 0.0_wp
4469
4470	slinnfac = 1.0_wp
4471	!
4472	!-- Get vd
4473	DO lsp = 1, nvar
4474	!
4475	!-- Initialize
4476	vs = 0.0_wp
4477	vd_lu = 0.0_wp
4478	rs = 0.0_wp
4479	rb = 0.0_wp
4480	rc_tot = 0.0_wp
4481	IF ( spc_names(lsp) == 'PM10' ) THEN
4482	part_type = 1
4483	!
4484	!-- Sedimentation velocity
4485	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4486	particle_pars(ind_p_size, part_type), &
4487	particle_pars(ind_p_slip, part_type), &
4488	visc)
4489
4490	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4491	particle_pars(ind_p_size, part_type), &
4492	particle_pars(ind_p_slip, part_type), &
4493	nwet, temp_tmp, dens, visc, &
4494	lud_dep, r_aero_surf, ustar_surf )
4495
4496	bud_lud(lsp) = - conc_ijk(lsp) * &
4497	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4498
4499	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4500	part_type = 2
4501	!
4502	!-- Sedimentation velocity
4503	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4504	particle_pars(ind_p_size, part_type), &
4505	particle_pars(ind_p_slip, part_type), &
4506	visc)
4507
4508	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4509	particle_pars(ind_p_size, part_type), &
4510	particle_pars(ind_p_slip, part_type), &
4511	nwet, temp_tmp, dens, visc, &
4512	lud_dep, &
4513	r_aero_surf, ustar_surf )
4514
4515	bud_lud(lsp) = - conc_ijk(lsp) * &
4516	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4517
4518	ELSE !< GASES
4519	!
4520	!-- Read spc_name of current species for gas PARAMETER
4521
4522	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4523	i_pspec = 0
4524	DO pspec = 1, nposp
4525	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4526	i_pspec = pspec
4527	END IF
4528	ENDDO
4529	ELSE
4530	!
4531	!-- For now species not deposited
4532	CYCLE
4533	ENDIF
4534	!
4535	!-- Factor used for conversion from ppb to ug/m3 :
4536	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4537	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4538	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4539	!-- thus:
4540	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4541	!-- Use density at k:
4542
4543	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4544	!
4545	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4546	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4547	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4548	!
4549	!-- Diffusivity for DEPAC relevant gases
4550	!-- Use default value
4551	diffusivity = 0.11e-4
4552	!
4553	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4554	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4555	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4556	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4557	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4558	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4559	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4560	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4561	!
4562	!-- Get quasi-laminar boundary layer resistance rb:
4563	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4564	z0h_surf, ustar_surf, diffusivity, rb )
4565	!
4566	!-- Get rc_tot
4567	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4568	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lud_dep, 2, &
4569	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4570	r_aero_surf , rb )
4571	!
4572	!-- Calculate budget
4573	IF ( rc_tot <= 0.0 ) THEN
4574
4575	bud_lud(lsp) = 0.0_wp
4576
4577	ELSE
4578
4579	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4580
4581	bud_lud(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4582	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4583	ENDIF
4584
4585	ENDIF
4586	ENDDO
4587	ENDIF
4588
4589
4590	bud = 0.0_wp
4591	!
4592	!-- Calculate overall budget for surface m and adapt concentration
4593	DO lsp = 1, nspec
4594
4595
4596	bud(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_luu(lsp) + &
4597	surf_usm_h%frac(ind_pav_green,m) * bud_lug(lsp) + &
4598	surf_usm_h%frac(ind_wat_win,m) * bud_lud(lsp)
4599	!
4600	!-- Compute new concentration
4601	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4602
4603	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4604
4605	ENDDO
4606
4607	ENDIF
4608
4609
4610	END SUBROUTINE chem_depo
4611
4612
4613	!------------------------------------------------------------------------------!
4614	! Description:
4615	! ------------
4616	!> Subroutine to compute total canopy (or surface) resistance Rc for gases
4617	!>
4618	!> DEPAC:
4619	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4620	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4621	!>
4622	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4623	!> van Zanten et al., 2010.
4624	!------------------------------------------------------------------------------!
4625	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, solar_rad, sinphi, &
4626	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, conc_ijk_ugm3, diffusivity, &
4627	ra, rb )
4628	!
4629	!-- Some of depac arguments are OPTIONAL:
4630	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4631	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4632	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4633	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4634	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4635	!--
4636	!-- C. compute effective Rc based on compensation points (used for OPS):
4637	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4638	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4639	!-- ra, rb, rc_eff)
4640	!-- X1. Extra (OPTIONAL) output variables:
4641	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4642	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4643	!-- ra, rb, rc_eff, &
4644	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4645	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4646	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4647	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4648	!-- ra, rb, rc_eff, &
4649	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4650	!-- calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4651
4652
4653	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4654	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4655	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4656	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4657	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4658	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4659	!< iratns = 1: low NH3/SO2
4660	!< iratns = 2: high NH3/SO2
4661	!< iratns = 3: very low NH3/SO2
4662	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S. hemisphere not possible)
4663	REAL(wp), INTENT(IN) :: t !< temperature (C)
4664	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
4665	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
4666	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4667	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4668	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
4669	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and stems)
4670	REAL(wp), INTENT(IN) :: diffusivity !< diffusivity
4671	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
4672	REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< actual atmospheric concentration (ug/m3), in DEPAC=Catm
4673	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
4674	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
4675
4676	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4677	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4678	! !< [= 0 for species that don't have a compensation
4679	!-- Local variables:
4680	!
4681	!-- Component number taken from component name, paramteres matched with include files
4682	INTEGER(iwp) :: icmp
4683	!
4684	!-- Component numbers:
4685	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
4686	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
4687	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
4688	INTEGER(iwp), PARAMETER :: icmp_no = 4
4689	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
4690	INTEGER(iwp), PARAMETER :: icmp_co = 6
4691	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
4692	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
4693	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
4694	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
4695
4696	LOGICAL :: ready !< Rc has been set:
4697	!< = 1 -> constant Rc
4698	!< = 2 -> temperature dependent Rc
4699	!
4700	!-- Vegetation indicators:
4701	LOGICAL :: lai_present !< leaves are present for current land use type
4702	LOGICAL :: sai_present !< vegetation is present for current land use type
4703
4704	! REAL(wp) :: laimax !< maximum leaf area index (-)
4705	REAL(wp) :: gw !< external leaf conductance (m/s)
4706	REAL(wp) :: gstom !< stomatal conductance (m/s)
4707	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
4708	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
4709	REAL(wp) :: cw !< external leaf surface compensation point (ug/m3)
4710	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
4711	REAL(wp) :: csoil !< soil compensation point (ug/m3)
4712	!
4713	!-- Next statement is just to avoid compiler warning about unused variable
4714	IF ( day_of_year == 0 .OR. ( conc_ijk_ugm3 + lat + ra + rb ) > 0.0_wp ) CONTINUE
4715	!
4716	!-- Define component number
4717	SELECT CASE ( TRIM( compnam ) )
4718
4719	CASE ( 'O3', 'o3' )
4720	icmp = icmp_o3
4721
4722	CASE ( 'SO2', 'so2' )
4723	icmp = icmp_so2
4724
4725	CASE ( 'NO2', 'no2' )
4726	icmp = icmp_no2
4727
4728	CASE ( 'NO', 'no' )
4729	icmp = icmp_no
4730
4731	CASE ( 'NH3', 'nh3' )
4732	icmp = icmp_nh3
4733
4734	CASE ( 'CO', 'co' )
4735	icmp = icmp_co
4736
4737	CASE ( 'NO3', 'no3' )
4738	icmp = icmp_no3
4739
4740	CASE ( 'HNO3', 'hno3' )
4741	icmp = icmp_hno3
4742
4743	CASE ( 'N2O5', 'n2o5' )
4744	icmp = icmp_n2o5
4745
4746	CASE ( 'H2O2', 'h2o2' )
4747	icmp = icmp_h2o2
4748
4749	CASE default
4750	!
4751	!-- Component not part of DEPAC --> not deposited
4752	RETURN
4753
4754	END SELECT
4755
4756	!
4757	!-- Inititalize
4758	gw = 0.0_wp
4759	gstom = 0.0_wp
4760	gsoil_eff = 0.0_wp
4761	gc_tot = 0.0_wp
4762	cw = 0.0_wp
4763	cstom = 0.0_wp
4764	csoil = 0.0_wp
4765	!
4766	!-- Check whether vegetation is present:
4767	lai_present = ( lai > 0.0 )
4768	sai_present = ( sai > 0.0 )
4769	!
4770	!-- Set Rc (i.e. rc_tot) in special cases:
4771	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4772	!
4773	!-- If Rc is not set:
4774	IF ( .NOT. ready ) then
4775	!
4776	!-- External conductance:
4777	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
4778	!
4779	!-- Stomatal conductance:
4780	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, gstom, p )
4781	!
4782	!-- Effective soil conductance:
4783	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
4784	!
4785	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
4786	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
4787	!
4788	!-- Needed to include compensation point for NH3
4789	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
4790	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
4791	!-- lai_present, sai_present, &
4792	!-- ccomp_tot, &
4793	!-- conc_ijk_ugm3=conc_ijk_ugm3,c_ave_prev_nh3=c_ave_prev_nh3, &
4794	!-- c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
4795	!-- tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
4796	!
4797	!-- Effective Rc based on compensation points:
4798	!-- IF ( present(rc_eff) ) then
4799	!-- check on required arguments:
4800	!-- IF ( (.not. present(conc_ijk_ugm3)) .OR. (.not. present(ra)) .OR. (.not. present(rb)) ) then
4801	!-- stop 'output argument rc_eff requires input arguments conc_ijk_ugm3, ra and rb'
4802	!-- END IF
4803	!
4804	!-- Compute rc_eff :
4805	! CALL rc_comp_point_rc_eff(ccomp_tot,conc_ijk_ugm3,ra,rb,rc_tot,rc_eff)
4806	! ENDIF
4807	ENDIF
4808
4809	END SUBROUTINE drydepos_gas_depac
4810
4811
4812	!------------------------------------------------------------------------------!
4813	! Description:
4814	! ------------
4815	!> Subroutine to compute total canopy resistance in special cases
4816	!------------------------------------------------------------------------------!
4817	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4818
4819
4820	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4821
4822	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4823	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4824	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4825
4826	REAL(wp), INTENT(IN) :: t !< temperature (C)
4827
4828	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4829	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4830
4831	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
4832	!< = 1 -> constant Rc
4833	!
4834	!-- Next line is to avoid compiler warning about unused variable
4835	IF ( icmp == 0 ) CONTINUE
4836	!
4837	!-- rc_tot is not yet set:
4838	ready = .FALSE.
4839	!
4840	!-- Default compensation point in special CASEs = 0:
4841	ccomp_tot = 0.0_wp
4842
4843	SELECT CASE( TRIM( compnam ) )
4844	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
4845	!
4846	!-- No separate resistances for HNO3; just one total canopy resistance:
4847	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
4848	!
4849	!-- T < 5 C and snow:
4850	rc_tot = 50.0_wp
4851	ELSE
4852	!
4853	!-- all other circumstances:
4854	rc_tot = 10.0_wp
4855	ENDIF
4856	ready = .TRUE.
4857
4858	CASE( 'NO', 'CO' )
4859	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
4860	rc_tot = 2000.0_wp
4861	ready = .TRUE.
4862	ELSEIF ( nwet == 1 ) THEN !< wet
4863	rc_tot = 2000.0_wp
4864	ready = .TRUE.
4865	ENDIF
4866	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4867	!
4868	!-- snow surface:
4869	IF ( nwet == 9 ) THEN
4870	!
4871	!-- To be activated when snow is implemented
4872	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
4873	ready = .TRUE.
4874	ENDIF
4875	CASE default
4876	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4877	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
4878	END SELECT
4879
4880	END SUBROUTINE rc_special
4881
4882
4883	!------------------------------------------------------------------------------!
4884	! Description:
4885	! ------------
4886	!> Subroutine to compute external conductance
4887	!------------------------------------------------------------------------------!
4888	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
4889
4890	!
4891	!-- Input/output variables:
4892	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4893
4894	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4895	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
4896	!< iratns = 1: low NH3/SO2
4897	!< iratns = 2: high NH3/SO2
4898	!< iratns = 3: very low NH3/SO2
4899	LOGICAL, INTENT(IN) :: sai_present
4900
4901	REAL(wp), INTENT(IN) :: t !< temperature (C)
4902	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4903	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
4904
4905	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4906
4907	SELECT CASE( TRIM( compnam ) )
4908
4909	CASE( 'NO2' )
4910	CALL rw_constant( 2000.0_wp, sai_present, gw )
4911
4912	CASE( 'NO', 'CO' )
4913	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
4914
4915	CASE( 'O3' )
4916	CALL rw_constant( 2500.0_wp, sai_present, gw )
4917
4918	CASE( 'SO2' )
4919	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
4920
4921	CASE( 'NH3' )
4922	CALL rw_nh3_sutton( t, rh, sai_present, gw )
4923	!
4924	!-- conversion from leaf resistance to canopy resistance by multiplying with sai:
4925	gw = sai * gw
4926
4927	CASE default
4928	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4929	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
4930	END SELECT
4931
4932	END SUBROUTINE rc_gw
4933
4934
4935	!------------------------------------------------------------------------------!
4936	! Description:
4937	! ------------
4938	!> Subroutine to compute external leaf conductance for SO2
4939	!------------------------------------------------------------------------------!
4940	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
4941
4942	!
4943	!-- Input/output variables:
4944	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4945	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
4946	!< iratns = 1: low NH3/SO2
4947	!< iratns = 2: high NH3/SO2
4948	!< iratns = 3: very low NH3/SO2
4949	LOGICAL, INTENT(IN) :: sai_present
4950
4951	REAL(wp), INTENT(IN) :: t !< temperature (C)
4952	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4953
4954	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4955	!
4956	!-- Local variables:
4957	REAL(wp) :: rw !< external leaf resistance (s/m)
4958	!
4959	!-- Check if vegetation present:
4960	IF ( sai_present ) THEN
4961
4962	IF ( nwet == 0 ) THEN
4963	!
4964	!-- ------------------------
4965	!-- dry surface
4966	!-- ------------------------
4967	!-- T > -1 C
4968	IF ( t > -1.0_wp ) THEN
4969	IF ( rh < 81.3_wp ) THEN
4970	rw = 25000.0_wp * exp( -0.0693_wp * rh )
4971	ELSE
4972	rw = 0.58e12 * exp( -0.278_wp * rh ) + 10.0_wp
4973	ENDIF
4974	ELSE
4975	! -5 C < T <= -1 C
4976	IF ( t > -5.0_wp ) THEN
4977	rw = 200.0_wp
4978	ELSE
4979	! T <= -5 C
4980	rw = 500.0_wp
4981	ENDIF
4982	ENDIF
4983	ELSE
4984	!
4985	!-- ------------------------
4986	!-- wet surface
4987	!-- ------------------------
4988	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
4989	ENDIF
4990	!
4991	!-- very low NH3/SO2 ratio:
4992	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
4993	!
4994	!-- Conductance:
4995	gw = 1.0_wp / rw
4996	ELSE
4997	!
4998	!-- no vegetation:
4999	gw = 0.0_wp
5000	ENDIF
5001
5002	END SUBROUTINE rw_so2
5003
5004
5005	!------------------------------------------------------------------------------!
5006	! Description:
5007	! ------------
5008	!> Subroutine to compute external leaf conductance for NH3,
5009	!> following Sutton & Fowler, 1993
5010	!------------------------------------------------------------------------------!
5011	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
5012
5013	!
5014	!-- Input/output variables:
5015	LOGICAL, INTENT(IN) :: sai_present
5016
5017	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
5018	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5019
5020	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
5021	!
5022	!-- Local variables:
5023	REAL(wp) :: rw !< external leaf resistance (s/m)
5024	REAL(wp) :: sai_grass_haarweg !< surface area index at experimental site Haarweg
5025	!
5026	!-- Fix sai_grass at value valid for Haarweg data for which gamma_w parametrization is derived
5027	sai_grass_haarweg = 3.5_wp
5028	!
5029	!-- Calculation rw:
5030	!-- 100 - rh
5031	!-- rw = 2.0 * exp(----------)
5032	!-- 12
5033
5034	IF ( sai_present ) THEN
5035	!
5036	!-- External resistance according to Sutton & Fowler, 1993
5037	rw = 2.0_wp * exp( ( 100.0_wp - rh ) / 12.0_wp )
5038	rw = sai_grass_haarweg * rw
5039	!
5040	!-- Frozen soil (from Depac v1):
5041	IF ( tsurf < 0.0_wp ) rw = 200.0_wp
5042	!
5043	!-- Conductance:
5044	gw = 1.0_wp / rw
5045	ELSE
5046	! no vegetation:
5047	gw = 0.0_wp
5048	ENDIF
5049
5050	END SUBROUTINE rw_nh3_sutton
5051
5052
5053	!------------------------------------------------------------------------------!
5054	! Description:
5055	! ------------
5056	!> Subroutine to compute external leaf conductance
5057	!------------------------------------------------------------------------------!
5058	SUBROUTINE rw_constant( rw_val, sai_present, gw )
5059
5060	!
5061	!-- Input/output variables:
5062	LOGICAL, INTENT(IN) :: sai_present
5063
5064	REAL(wp), INTENT(IN) :: rw_val !< constant value of Rw
5065
5066	REAL(wp), INTENT(OUT) :: gw !< wernal leaf conductance (m/s)
5067	!
5068	!-- Compute conductance:
5069	IF ( sai_present .AND. .NOT.missing(rw_val) ) THEN
5070	gw = 1.0_wp / rw_val
5071	ELSE
5072	gw = 0.0_wp
5073	ENDIF
5074
5075	END SUBROUTINE rw_constant
5076
5077
5078	!------------------------------------------------------------------------------!
5079	! Description:
5080	! ------------
5081	!> Subroutine to compute stomatal conductance
5082	!------------------------------------------------------------------------------!
5083	SUBROUTINE rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, gstom, p )
5084
5085	!
5086	!-- input/output variables:
5087	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
5088
5089	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5090	INTEGER(iwp), INTENT(IN) :: lu !< land use type , lu = 1,...,nlu
5091
5092	LOGICAL, INTENT(IN) :: lai_present
5093
5094	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5095	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5096	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
5097	REAL(wp), INTENT(IN) :: t !< temperature (C)
5098	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5099	REAL(wp), INTENT(IN) :: diffusivity !< diffusion coefficient of the gas involved
5100
5101	REAL(wp), OPTIONAL,INTENT(IN) :: p !< pressure (Pa)
5102
5103	REAL(wp), INTENT(OUT) :: gstom !< stomatal conductance (m/s)
5104	!
5105	!-- Local variables
5106	REAL(wp) :: vpd !< vapour pressure deficit (kPa)
5107
5108	REAL(wp), PARAMETER :: dO3 = 0.13e-4 !< diffusion coefficient of ozon (m2/s)
5109	!
5110	!-- Next line is to avoid compiler warning about unused variables
5111	IF ( icmp == 0 ) CONTINUE
5112
5113	SELECT CASE( TRIM( compnam ) )
5114
5115	CASE( 'NO', 'CO' )
5116	!
5117	!-- For no stomatal uptake is neglected:
5118	gstom = 0.0_wp
5119
5120	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
5121	!
5122	!-- if vegetation present:
5123	IF ( lai_present ) THEN
5124
5125	IF ( solar_rad > 0.0_wp ) THEN
5126	CALL rc_get_vpd( t, rh, vpd )
5127	CALL rc_gstom_emb( lu, solar_rad, t, vpd, lai_present, lai, sinphi, gstom, p )
5128	gstom = gstom * diffusivity / dO3 !< Gstom of Emberson is derived for ozone
5129	ELSE
5130	gstom = 0.0_wp
5131	ENDIF
5132	ELSE
5133	!
5134	!-- no vegetation; zero conductance (infinite resistance):
5135	gstom = 0.0_wp
5136	ENDIF
5137
5138	CASE default
5139	message_string = 'Component '// TRIM( compnam ) // ' not supported'
5140	CALL message( 'rc_gstom', 'CM0459', 1, 2, 0, 6, 0 )
5141	END SELECT
5142
5143	END SUBROUTINE rc_gstom
5144
5145
5146	!------------------------------------------------------------------------------!
5147	! Description:
5148	! ------------
5149	!> Subroutine to compute stomatal conductance according to Emberson
5150	!------------------------------------------------------------------------------!
5151	SUBROUTINE rc_gstom_emb( lu, solar_rad, T, vpd, lai_present, lai, sinp, Gsto, p )
5152	!
5153	!> History
5154	!> Original code from Lotos-Euros, TNO, M. Schaap
5155	!> 2009-08, M.C. van Zanten, Rivm
5156	!> Updated and extended.
5157	!> 2009-09, Arjo Segers, TNO
5158	!> Limitted temperature influence to range to avoid
5159	!> floating point exceptions.
5160
5161	!> Method
5162
5163	!> Code based on Emberson et al, 2000, Env. Poll., 403-413
5164	!> Notation conform Unified EMEP Model Description Part 1, ch 8
5165	!
5166	!> In the calculation of f_light the modification of L. Zhang 2001, AE to the PARshade and PARsun
5167	!> parametrizations of Norman 1982 are applied
5168	!> f_phen and f_SWP are set to 1
5169	!
5170	!> Land use types DEPAC versus Emberson (Table 5.1, EMEP model description)
5171	!> DEPAC Emberson
5172	!> 1 = grass GR = grassland
5173	!> 2 = arable land TC = temperate crops ( lai according to RC = rootcrops)
5174	!> 3 = permanent crops TC = temperate crops ( lai according to RC = rootcrops)
5175	!> 4 = coniferous forest CF = tempareate/boREAL(wp) coniferous forest
5176	!> 5 = deciduous forest DF = temperate/boREAL(wp) deciduous forest
5177	!> 6 = water W = water
5178	!> 7 = urban U = urban
5179	!> 8 = other GR = grassland
5180	!> 9 = desert DE = desert
5181	!
5182	!-- Emberson specific declarations
5183	!
5184	!-- Input/output variables:
5185	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5186
5187	LOGICAL, INTENT(IN) :: lai_present
5188
5189	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5190	REAL(wp), INTENT(IN) :: t !< temperature (C)
5191	REAL(wp), INTENT(IN) :: vpd !< vapour pressure deficit (kPa)
5192
5193	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5194	REAL(wp), INTENT(IN) :: sinp !< sin of solar elevation angle
5195
5196	REAL(wp), OPTIONAL, INTENT(IN) :: p !< pressure (Pa)
5197
5198	REAL(wp), INTENT(OUT) :: gsto !< stomatal conductance (m/s)
5199	!
5200	!-- Local variables:
5201	REAL(wp) :: f_light
5202	REAL(wp) :: f_phen
5203	REAL(wp) :: f_temp
5204	REAL(wp) :: f_vpd
5205	REAL(wp) :: f_swp
5206	REAL(wp) :: bt
5207	REAL(wp) :: f_env
5208	REAL(wp) :: pardir
5209	REAL(wp) :: pardiff
5210	REAL(wp) :: parshade
5211	REAL(wp) :: parsun
5212	REAL(wp) :: laisun
5213	REAL(wp) :: laishade
5214	REAL(wp) :: sinphi
5215	REAL(wp) :: pres
5216	REAL(wp), PARAMETER :: p_sealevel = 1.01325e05 !< Pa
5217	!
5218	!-- Check whether vegetation is present:
5219	IF ( lai_present ) THEN
5220
5221	! calculation of correction factors for stomatal conductance
5222	IF ( sinp <= 0.0_wp ) THEN
5223	sinphi = 0.0001_wp
5224	ELSE
5225	sinphi = sinp
5226	END IF
5227	!
5228	!-- ratio between actual and sea-level pressure is used
5229	!-- to correct for height in the computation of par;
5230	!-- should not exceed sea-level pressure therefore ...
5231	IF ( present(p) ) THEN
5232	pres = min( p, p_sealevel )
5233	ELSE
5234	pres = p_sealevel
5235	ENDIF
5236	!
5237	!-- direct and diffuse par, Photoactive (=visible) radiation:
5238	CALL par_dir_diff( solar_rad, sinphi, pres, p_sealevel, pardir, pardiff )
5239	!
5240	!-- par for shaded leaves (canopy averaged):
5241	parshade = pardiff * exp( -0.5 * lai*0.7 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Norman,1982
5242	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5243	parshade = pardiff * exp( -0.5 * lai*0.8 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Zhang et al., 2001
5244	END IF
5245	!
5246	!-- par for sunlit leaves (canopy averaged):
5247	!-- alpha -> mean angle between leaves and the sun is fixed at 60 deg -> i.e. cos alpha = 0.5
5248	parsun = pardir * 0.5/sinphi + parshade !< Norman, 1982
5249	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5250	parsun = pardir*0.8 0.5 / sinphi + parshade !< Zhang et al., 2001
5251	END IF
5252	!
5253	!-- leaf area index for sunlit and shaded leaves:
5254	IF ( sinphi > 0 ) THEN
5255	laisun = 2 * sinphi * ( 1 - exp( -0.5 * lai / sinphi ) )
5256	laishade = lai - laisun
5257	ELSE
5258	laisun = 0
5259	laishade = lai
5260	END IF
5261
5262	f_light = ( laisun * ( 1 - exp( -1.0_wp * alpha(lu) * parsun ) ) + &
5263	laishade * ( 1 - exp( -1.0_wp * alpha(lu) * parshade ) ) ) / lai
5264
5265	f_light = MAX(f_light,f_min(lu))
5266	!
5267	!-- temperature influence; only non-zero within range [tmin,tmax]:
5268	IF ( ( tmin(lu) < t ) .AND. ( t < tmax(lu) ) ) THEN
5269	bt = ( tmax(lu) - topt(lu) ) / ( topt(lu) - tmin(lu) )
5270	f_temp = ( ( t - tmin(lu) ) / ( topt(lu) - tmin(lu) ) ) * ( ( tmax(lu) - t ) / ( tmax(lu) - topt(lu) ) )**bt
5271	ELSE
5272	f_temp = 0.0_wp
5273	END IF
5274	f_temp = MAX( f_temp, f_min(lu) )
5275	!
5276	!-- vapour pressure deficit influence
5277	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) ) )
5278	f_vpd = MAX( f_vpd, f_min(lu) )
5279
5280	f_swp = 1.0_wp
5281	!
5282	!-- influence of phenology on stom. conductance
5283	!-- ignored for now in DEPAC since influence of f_phen on lu classes in use is negligible.
5284	!-- When other EMEP classes (e.g. med. broadleaf) are used f_phen might be too important to ignore
5285	f_phen = 1.0_wp
5286	!
5287	!-- evaluate total stomatal conductance
5288	f_env = f_temp * f_vpd * f_swp
5289	f_env = MAX( f_env,f_min(lu) )
5290	gsto = g_max(lu) * f_light * f_phen * f_env
5291	!
5292	!-- gstom expressed per m2 leafarea;
5293	!-- this is converted with lai to m2 surface.
5294	gsto = lai * gsto ! in m/s
5295
5296	ELSE
5297	gsto = 0.0_wp
5298	ENDIF
5299
5300	END SUBROUTINE rc_gstom_emb
5301
5302
5303	!-------------------------------------------------------------------
5304	!> par_dir_diff
5305	!> Weiss, A., Norman, J.M. (1985) Partitioning solar radiation into direct and
5306	!> diffuse, visible and near-infrared components. Agric. Forest Meteorol.
5307	!> 34, 205-213.
5308	!> From a SUBROUTINE obtained from Leiming Zhang,
5309	!> Meteorological Service of Canada
5310	!> Leiming uses solar irradiance. This should be equal to global radiation and
5311	!> Willem Asman set it to global radiation (here defined as solar radiation, dirict+diffuse)
5312	!>
5313	!> @todo Check/connect/replace with radiation_model_mod variables
5314	!-------------------------------------------------------------------
5315	SUBROUTINE par_dir_diff( solar_rad, sinphi, pres, pres_0, par_dir, par_diff )
5316
5317
5318	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W m-2)
5319	REAL(wp), INTENT(IN) :: sinphi !< sine of the solar elevation
5320	REAL(wp), INTENT(IN) :: pres !< actual pressure (to correct for height) (Pa)
5321	REAL(wp), INTENT(IN) :: pres_0 !< pressure at sea level (Pa)
5322
5323	REAL(wp), INTENT(OUT) :: par_dir !< par direct : visible (photoactive) direct beam radiation (W m-2)
5324	REAL(wp), INTENT(OUT) :: par_diff !< par diffuse: visible (photoactive) diffuse radiation (W m-2)
5325
5326
5327	REAL(wp) :: sv !< total visible radiation
5328	REAL(wp) :: fv !< par direct beam fraction (dimensionless)
5329	REAL(wp) :: ratio !< ratio measured to potential solar radiation (dimensionless)
5330	REAL(wp) :: rdm !< potential direct beam near-infrared radiation (W m-2); "potential" means clear-sky
5331	REAL(wp) :: rdn !< potential diffuse near-infrared radiation (W m-2)
5332	REAL(wp) :: rdu !< visible (par) direct beam radiation (W m-2)
5333	REAL(wp) :: rdv !< potential visible (par) diffuse radiation (W m-2)
5334	REAL(wp) :: rn !< near-infrared radiation (W m-2)
5335	REAL(wp) :: rv !< visible radiation (W m-2)
5336	REAL(wp) :: ww !< water absorption in the near infrared for 10 mm of precipitable water
5337
5338	!
5339	!-- Calculate visible (PAR) direct beam radiation
5340	!-- 600 W m-2 represents average amount of par (400-700 nm wavelength)
5341	!-- at the top of the atmosphere; this is roughly 0.45*solar constant (solar constant=1320 Wm-2)
5342	rdu = 600.0_wp* exp( -0.185_wp * ( pres / pres_0 ) / sinphi ) * sinphi
5343	!
5344	!-- Calculate potential visible diffuse radiation
5345	rdv = 0.4_wp * ( 600.0_wp - rdu ) * sinphi
5346	!
5347	!-- Calculate the water absorption in the-near infrared
5348	ww = 1320 * 10*( -1.195_wp + 0.4459_wp log10( 1.0_wp / sinphi ) - 0.0345_wp * ( log10( 1.0_wp / sinphi ) )**2 )
5349	!
5350	!-- Calculate potential direct beam near-infrared radiation
5351	rdm = (720.0_wp * exp(-0.06_wp * (pres / pres_0) / sinphi ) - ww ) * sinphi !< 720 = solar constant - 600
5352	!
5353	!-- Calculate potential diffuse near-infrared radiation
5354	rdn = 0.6_wp * ( 720 - rdm - ww ) * sinphi
5355	!
5356	!-- Compute visible and near-infrared radiation
5357	rv = MAX( 0.1_wp, rdu + rdv )
5358	rn = MAX( 0.01_wp, rdm + rdn )
5359	!
5360	!-- Compute ratio between input global radiation (here defined as solar radiation, dirict+diffuse)
5361	!-- and total radiation computed here
5362	ratio = MIN( 0.89_wp, solar_rad / ( rv + rn ) )
5363	!
5364	!-- Calculate total visible radiation
5365	sv = ratio * rv
5366	!
5367	!-- Calculate fraction of par in the direct beam
5368	fv = MIN( 0.99_wp, ( 0.9_wp - ratio ) / 0.7_wp ) !< help variable
5369	fv = MAX( 0.01_wp, rdu / rv * ( 1.0_wp - fv**0.6667_wp ) ) !< fraction of par in the direct beam
5370	!
5371	!-- Compute direct and diffuse parts of par
5372	par_dir = fv * sv
5373	par_diff = sv - par_dir
5374
5375	END SUBROUTINE par_dir_diff
5376
5377
5378	!-------------------------------------------------------------------
5379	!> rc_get_vpd: get vapour pressure deficit (kPa)
5380	!-------------------------------------------------------------------
5381	SUBROUTINE rc_get_vpd( temp, rh, vpd )
5382
5383	!
5384	!-- Input/output variables:
5385	REAL(wp), INTENT(IN) :: temp !< temperature (C)
5386	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5387
5388	REAL(wp), INTENT(OUT) :: vpd !< vapour pressure deficit (kPa)
5389	!
5390	!-- Local variables:
5391	REAL(wp) :: esat
5392	!
5393	!-- fit parameters:
5394	REAL(wp), PARAMETER :: a1 = 6.113718e-01
5395	REAL(wp), PARAMETER :: a2 = 4.43839e-02
5396	REAL(wp), PARAMETER :: a3 = 1.39817e-03
5397	REAL(wp), PARAMETER :: a4 = 2.9295e-05
5398	REAL(wp), PARAMETER :: a5 = 2.16e-07
5399	REAL(wp), PARAMETER :: a6 = 3.0e-09
5400	!
5401	!-- esat is saturation vapour pressure (kPa) at temp(C) following Monteith(1973)
5402	esat = a1 + a2 * temp + a3 * temp*2 + a4 temp*3 + a5 temp*4 + a6 temp**5
5403	vpd = esat * ( 1 - rh / 100 )
5404
5405	END SUBROUTINE rc_get_vpd
5406
5407
5408	!-------------------------------------------------------------------
5409	!> rc_gsoil_eff: compute effective soil conductance
5410	!-------------------------------------------------------------------
5411	SUBROUTINE rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5412
5413	!
5414	!-- Input/output variables:
5415	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5416	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,..., nlu
5417	INTEGER(iwp), INTENT(IN) :: nwet !< index for wetness
5418	!< nwet = 0 -> dry; nwet = 1 -> wet; nwet = 9 -> snow
5419	!< N.B. this routine cannot be called with nwet = 9,
5420	!< nwet = 9 should be handled outside this routine.
5421	REAL(wp), INTENT(IN) :: sai !< surface area index
5422	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5423	REAL(wp), INTENT(IN) :: t !< temperature (C)
5424	REAL(wp), INTENT(OUT) :: gsoil_eff !< effective soil conductance (m/s)
5425	!
5426	!-- local variables:
5427	REAL(wp) :: rinc !< in canopy resistance (s/m)
5428	REAL(wp) :: rsoil_eff !< effective soil resistance (s/m)
5429	!
5430	!-- Soil resistance (numbers matched with lu_classes and component numbers)
5431	! grs ara crp cnf dec wat urb oth des ice sav trf wai med sem
5432	REAL(wp), PARAMETER :: rsoil(nlu_dep,ncmp) = reshape( (/ &
5433	1000., 200., 200., 200., 200., 2000., 400., 1000., 2000., 2000., 1000., 200., 2000., 200., 400., & !< O3
5434	1000., 1000., 1000., 1000., 1000., 10., 1000., 1000., 1000., 500., 1000., 1000., 10., 1000., 1000., & !< SO2
5435	1000., 1000., 1000., 1000., 1000., 2000., 1000., 1000., 1000., 2000., 1000., 1000., 2000., 1000., 1000., & !< NO2
5436	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< NO
5437	100., 100., 100., 100., 100., 10., 100., 100., 100., 1000., 100., 100., 10., 100., 100., & !< NH3
5438	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< CO
5439	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< NO3
5440	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< HNO3
5441	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< N2O5
5442	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999. /),& !< H2O2
5443	(/nlu_dep,ncmp/) )
5444	!
5445	!-- For o3 so2 no2 no nh3 co no3 hno3 n2o5 h2o2
5446	REAL(wp), PARAMETER :: rsoil_wet(ncmp) = (/2000., 10. , 2000., -999., 10. , -999., -999., -999., -999., -999./)
5447	REAL(wp), PARAMETER :: rsoil_frozen(ncmp) = (/2000., 500., 2000., -999., 1000., -999., -999., -999., -999., -999./)
5448	!
5449	!-- Compute in canopy (in crop) resistance:
5450	CALL rc_rinc( lu, sai, ust, rinc )
5451	!
5452	!-- Check for missing deposition path:
5453	IF ( missing(rinc) ) THEN
5454	rsoil_eff = -9999.0_wp
5455	ELSE
5456	!
5457	!-- Frozen soil (temperature below 0):
5458	IF ( t < 0.0_wp ) THEN
5459	IF ( missing( rsoil_frozen( icmp ) ) ) THEN
5460	rsoil_eff = -9999.0_wp
5461	ELSE
5462	rsoil_eff = rsoil_frozen( icmp ) + rinc
5463	ENDIF
5464	ELSE
5465	!
5466	!-- Non-frozen soil; dry:
5467	IF ( nwet == 0 ) THEN
5468	IF ( missing( rsoil( lu, icmp ) ) ) THEN
5469	rsoil_eff = -9999.0_wp
5470	ELSE
5471	rsoil_eff = rsoil( lu, icmp ) + rinc
5472	ENDIF
5473	!
5474	!-- Non-frozen soil; wet:
5475	ELSEIF ( nwet == 1 ) THEN
5476	IF ( missing( rsoil_wet( icmp ) ) ) THEN
5477	rsoil_eff = -9999.0_wp
5478	ELSE
5479	rsoil_eff = rsoil_wet( icmp ) + rinc
5480	ENDIF
5481	ELSE
5482	message_string = 'nwet can only be 0 or 1'
5483	CALL message( 'rc_gsoil_eff', 'CM0460', 1, 2, 0, 6, 0 )
5484	ENDIF
5485	ENDIF
5486	ENDIF
5487	!
5488	!-- Compute conductance:
5489	IF ( rsoil_eff > 0.0_wp ) THEN
5490	gsoil_eff = 1.0_wp / rsoil_eff
5491	ELSE
5492	gsoil_eff = 0.0_wp
5493	ENDIF
5494
5495	END SUBROUTINE rc_gsoil_eff
5496
5497
5498	!-------------------------------------------------------------------
5499	!> rc_rinc: compute in canopy (or in crop) resistance
5500	!> van Pul and Jacobs, 1993, BLM
5501	!-------------------------------------------------------------------
5502	SUBROUTINE rc_rinc( lu, sai, ust, rinc )
5503
5504	!
5505	!-- Input/output variables:
5506	INTEGER(iwp), INTENT(IN) :: lu !< land use class, lu = 1, ..., nlu
5507
5508	REAL(wp), INTENT(IN) :: sai !< surface area index
5509	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5510
5511	REAL(wp), INTENT(OUT) :: rinc !< in canopy resistance (s/m)
5512	!
5513	!-- b = empirical constant for computation of rinc (in canopy resistance) (= 14 m-1 or -999 if not applicable)
5514	!-- h = vegetation height (m) gra ara crop con dec wat urb oth des ice sav trf wai med semi
5515	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: b = (/ -999, 14, 14, 14, 14, -999, -999, -999, -999, -999, -999, 14, -999, &
5516	14, 14 /)
5517	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: h = (/ -999, 1, 1, 20, 20, -999, -999, -999, -999, -999, -999, 20, -999, &
5518	1 , 1 /)
5519	!
5520	!-- Compute Rinc only for arable land, perm. crops, forest; otherwise Rinc = 0:
5521	IF ( b(lu) > 0.0_wp ) THEN
5522	! !
5523	!-- Check for u* > 0 (otherwise denominator = 0):
5524	IF ( ust > 0.0_wp ) THEN
5525	rinc = b(lu) * h(lu) * sai/ust
5526	ELSE
5527	rinc = 1000.0_wp
5528	ENDIF
5529	ELSE
5530	IF ( lu == ilu_grass .OR. lu == ilu_other ) THEN
5531	rinc = -999.0_wp !< no deposition path for grass, other, and semi-natural
5532	ELSE
5533	rinc = 0.0_wp !< no in-canopy resistance
5534	ENDIF
5535	ENDIF
5536
5537	END SUBROUTINE rc_rinc
5538
5539
5540	!-------------------------------------------------------------------
5541	!> rc_rctot: compute total canopy (or surface) resistance Rc
5542	!-------------------------------------------------------------------
5543	SUBROUTINE rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5544
5545	!
5546	!-- Input/output variables:
5547	REAL(wp), INTENT(IN) :: gstom !< stomatal conductance (s/m)
5548	REAL(wp), INTENT(IN) :: gsoil_eff !< effective soil conductance (s/m)
5549	REAL(wp), INTENT(IN) :: gw !< external leaf conductance (s/m)
5550
5551	REAL(wp), INTENT(OUT) :: gc_tot !< total canopy conductance (m/s)
5552	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5553	!
5554	!-- Total conductance:
5555	gc_tot = gstom + gsoil_eff + gw
5556	!
5557	!-- Total resistance (note: gw can be negative, but no total emission allowed here):
5558	IF ( gc_tot <= 0.0_wp .OR. gw < 0.0_wp ) THEN
5559	rc_tot = -9999.0_wp
5560	ELSE
5561	rc_tot = 1.0_wp / gc_tot
5562	ENDIF
5563
5564	END SUBROUTINE rc_rctot
5565
5566
5567	!-------------------------------------------------------------------
5568	!> rc_comp_point_rc_eff: calculate the effective resistance Rc
5569	!> based on one or more compensation points
5570	!-------------------------------------------------------------------
5571	!> NH3rc (see depac v3.6 is based on Avero workshop Marc Sutton. p. 173.
5572	!> Sutton 1998 AE 473-480)
5573	!>
5574	!> Documentation by Ferd Sauter, 2008; see also documentation block in header of depac subroutine.
5575	!> FS 2009-01-29: variable names made consistent with DEPAC
5576	!> FS 2009-03-04: use total compensation point
5577	!>
5578	!> C: with total compensation point ! D: approximation of C
5579	!> ! with classical approach
5580	!> zr --------- Catm ! zr --------- Catm
5581	!> \| ! \|
5582	!> Ra ! Ra
5583	!> \| ! \|
5584	!> Rb ! Rb
5585	!> \| ! \|
5586	!> z0 --------- Cc ! z0 --------- Cc
5587	!> \| ! \|
5588	!> Rc ! Rc_eff
5589	!> \| ! \|
5590	!> --------- Ccomp_tot ! --------- C=0
5591	!>
5592	!>
5593	!> The effective Rc is defined such that instead of using
5594	!>
5595	!> F = -vd*[Catm - Ccomp_tot] (1)
5596	!>
5597	!> we can use the 'normal' flux formula
5598	!>
5599	!> F = -vd'*Catm, (2)
5600	!>
5601	!> with vd' = 1/(Ra + Rb + Rc') (3)
5602	!>
5603	!> and Rc' the effective Rc (rc_eff).
5604	!> (Catm - Ccomp_tot)
5605	!> vd'Catm = vd(Catm - Ccomp_tot) <=> vd' = vd* ------------------
5606	!> Catm
5607	!>
5608	!> (Catm - Ccomp_tot)
5609	!> 1/(Ra + Rb + Rc') = (1/Ra + Rb + Rc) * ------------------
5610	!> Catm
5611	!>
5612	!> Catm
5613	!> (Ra + Rb + Rc') = (Ra + Rb + Rc) * ------------------
5614	!> (Catm - Ccomp_tot)
5615	!>
5616	!> Catm
5617	!> Rc' = (Ra + Rb + Rc) * ------------------ - Ra - Rb
5618	!> (Catm - Ccomp_tot)
5619	!>
5620	!> Catm Catm
5621	!> Rc' = (Ra + Rb) [------------------ - 1 ] + Rc * ------------------
5622	!> (Catm - Ccomp_tot) (Catm - Ccomp_tot)
5623	!>
5624	!> Rc' = [(Ra + Rb)Ccomp_tot + RcCatm ] / (Catm - Ccomp_tot)
5625	!>
5626	! -------------------------------------------------------------------------------------------
5627	! SUBROUTINE rc_comp_point_rc_eff( ccomp_tot, conc_ijk_ugm3, ra, rb, rc_tot, rc_eff )
5628	!
5629	!
5630	!!-- Input/output variables:
5631	! REAL(wp), INTENT(IN) :: ccomp_tot !< total compensation point (weighed average of separate compensation points) (ug/m3)
5632	! REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< atmospheric concentration (ug/m3) above Catm
5633	! REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
5634	! REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
5635	! REAL(wp), INTENT(IN) :: rc_tot !< total canopy resistance (s/m)
5636	!
5637	! REAL(wp), INTENT(OUT) :: rc_eff !< effective total canopy resistance (s/m)
5638	!
5639	! !
5640	!!-- Compute effective resistance:
5641	! IF ( ccomp_tot == 0.0_wp ) THEN
5642	! !
5643	!!-- trace with no compensiation point ( or compensation point equal to zero)
5644	! rc_eff = rc_tot
5645	!
5646	! ELSE IF ( ccomp_tot > 0.0_wp .AND. ( abs( conc_ijk_ugm3 - ccomp_tot ) < 1.e-8 ) ) THEN
5647	! !
5648	!!-- surface concentration (almost) equal to atmospheric concentration
5649	!!-- no exchange between surface and atmosphere, infinite RC --> vd=0
5650	! rc_eff = 9999999999.0_wp
5651	!
5652	! ELSE IF ( ccomp_tot > 0.0_wp ) THEN
5653	! !
5654	!!-- compensation point available, calculate effective resistance
5655	! rc_eff = ( ( ra + rb ) * ccomp_tot + rc_tot * conc_ijk_ugm3 ) / ( conc_ijk_ugm3 - ccomp_tot )
5656	!
5657	! ELSE
5658	! rc_eff = -999.0_wp
5659	! message_string = 'This should not be possible, check ccomp_tot'
5660	! CALL message( 'rc_comp_point_rc_eff', 'CM0461', 1, 2, 0, 6, 0 )
5661	! ENDIF
5662	!
5663	! RETURN
5664	!
5665	! END SUBROUTINE rc_comp_point_rc_eff
5666
5667
5668	!-------------------------------------------------------------------
5669	!> missing: check for data that correspond with a missing deposition path
5670	!> this data is represented by -999
5671	!-------------------------------------------------------------------
5672	LOGICAL function missing( x )
5673
5674	REAL(wp), INTENT(IN) :: x
5675
5676	!
5677	!-- bandwidth for checking (in)equalities of floats
5678	REAL(wp), PARAMETER :: eps = 1.0e-5
5679
5680	missing = (abs(x + 999.0_wp) <= eps)
5681
5682	END function missing
5683
5684
5685	ELEMENTAL FUNCTION sedimentation_velocity( rhopart, partsize, slipcor, visc ) RESULT( vs )
5686
5687	!
5688	!-- in/out
5689
5690	REAL(wp), INTENT(IN) :: rhopart !< particle density (kg/m3)
5691	REAL(wp), INTENT(IN) :: partsize !< particle size (m)
5692	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor (m)
5693	REAL(wp), INTENT(IN) :: visc !< viscosity
5694
5695	REAL(wp) :: vs
5696	!
5697	!-- acceleration of gravity:
5698	REAL(wp), PARAMETER :: grav = 9.80665_wp !< m/s2
5699
5700	!-- sedimentation velocity
5701	vs = rhopart * ( partsize*2 ) grav * slipcor / ( 18.0_wp * visc )
5702
5703	END FUNCTION sedimentation_velocity
5704
5705
5706	!------------------------------------------------------------------------
5707	!> Boundary-layer deposition resistance following Zhang (2001)
5708	!------------------------------------------------------------------------
5709	SUBROUTINE drydepo_aero_zhang_vd( vd, rs, vs1, partsize, slipcor, nwet, tsurf, dens1, viscos1, &
5710	luc, ftop_lu, ustar )
5711
5712	!
5713	!-- in/out
5714
5715	INTEGER(iwp), INTENT(IN) :: nwet !< 1=rain, 9=snowcover
5716	INTEGER(iwp), INTENT(IN) :: luc !< DEPAC LU
5717
5718	REAL(wp), INTENT(IN) :: vs1 !< sedimentation velocity in lowest layer
5719	REAL(wp), INTENT(IN) :: partsize !< particle diameter (m)
5720	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor
5721	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (K)
5722	REAL(wp), INTENT(IN) :: dens1 !< air density (kg/m3) in lowest layer
5723	REAL(wp), INTENT(IN) :: viscos1 !< air viscosity in lowest layer
5724	REAL(wp), INTENT(IN) :: ftop_lu !< atmospheric resistnace Ra
5725	REAL(wp), INTENT(IN) :: ustar !< friction velocity u*
5726
5727	REAL(wp), INTENT(OUT) :: vd !< deposition velocity (m/s)
5728	REAL(wp), INTENT(OUT) :: rs !< sedimentaion resistance (s/m)
5729	!
5730	!-- constants
5731
5732	REAL(wp), PARAMETER :: grav = 9.80665_wp !< acceleration of gravity (m/s2)
5733
5734	REAL(wp), PARAMETER :: epsilon0 = 3.0_wp
5735	REAL(wp), PARAMETER :: kb = 1.38066E-23_wp
5736	REAL(wp), PARAMETER :: pi = 3.141592654_wp !< pi
5737
5738	REAL(wp), PARAMETER :: alfa_lu(nlu_dep) = &
5739	(/1.2_wp, 1.2_wp, 1.2_wp, 1.0_wp, 1.0_wp, 100.0_wp, 1.5_wp, 1.2_wp, 50.0_wp, 100.0_wp, &
5740	1.2_wp, 1.0_wp, 100.0_wp, 1.2_wp, 50.0_wp/)
5741	REAL(wp), PARAMETER :: gamma_lu(nlu_dep) = &
5742	(/0.54_wp, 0.54_wp, 0.54_wp, 0.56_wp, 0.56_wp, 0.50_wp, 0.56_wp, 0.54_wp, 0.58_wp, 0.50_wp, &
5743	0.54_wp, 0.56_wp, 0.50_wp, 0.54_wp, 0.54_wp/)
5744	REAL(wp), PARAMETER ::A_lu(nlu_dep) = &
5745	(/3.0_wp, 3.0_wp, 2.0_wp, 2.0_wp, 7.0_wp, -99.0_wp, 10.0_wp, 3.0_wp, -99.0_wp, -99.0_wp, &
5746	3.0_wp, 7.0_wp, -99.0_wp, 2.0_wp, -99.0_wp/)
5747	!
5748	!-- grass arabl crops conif decid water urba othr desr ice sav trf wai med sem
5749	!
5750	!-- local
5751	REAL(wp) :: kinvisc
5752	REAL(wp) :: diff_part
5753	REAL(wp) :: schmidt
5754	REAL(wp) :: stokes
5755	REAL(wp) :: Ebrown
5756	REAL(wp) :: Eimpac
5757	REAL(wp) :: Einterc
5758	REAL(wp) :: Reffic
5759	!
5760	!-- kinetic viscosity & diffusivity
5761	kinvisc = viscos1 / dens1 !< only needed at surface
5762
5763	diff_part = kb * tsurf * slipcor / ( 3.0_wp * pi * viscos1 * partsize )
5764	!
5765	!-- Schmidt number
5766	schmidt = kinvisc / diff_part
5767	!
5768	!-- calculate collection efficiencie E
5769	Ebrown = Schmidt**( -gamma_lu(luc) ) !< Brownian diffusion
5770	!
5771	!-- determine Stokes number, interception efficiency
5772	!-- and sticking efficiency R (1 = no rebound)
5773	IF ( luc == ilu_ice .OR. nwet==9 .OR. luc == ilu_water_sea .OR. luc == ilu_water_inland ) THEN
5774	stokes = vs1 * ustar*2 / ( grav kinvisc )
5775	Einterc = 0.0_wp
5776	Reffic = 1.0_wp
5777	ELSE IF ( luc == ilu_other .OR. luc == ilu_desert ) THEN !<tundra of desert
5778	stokes = vs1 * ustar*2 / ( grav kinvisc )
5779	Einterc = 0.0_wp
5780	Reffic = exp( -Stokes**0.5_wp )
5781	ELSE
5782	stokes = vs1 * ustar / ( grav * A_lu(luc) * 1.0E-3_wp )
5783	Einterc = 0.5_wp * ( partsize / (A_lu(luc) * 1.0E-3_wp ) )**2
5784	Reffic = exp( -Stokes**0.5_wp )
5785	END IF
5786	!
5787	!-- when surface is wet all particles do not rebound:
5788	IF ( nwet==1 ) Reffic = 1.0_wp
5789	!
5790	!-- determine impaction efficiency:
5791	Eimpac = ( stokes / ( alfa_lu(luc) + stokes ) )**2
5792	!
5793	!-- sedimentation resistance:
5794	rs = 1.0_wp / ( epsilon0 * MAX( 1.0E-5_wp, ustar ) * ( Ebrown + Eimpac + Einterc ) * Reffic )
5795
5796	!-- deposition velocity according to Seinfeld and Pandis (2006; eq 19.7):
5797	!--
5798	!-- 1
5799	!-- vd = ------------------ + vs
5800	!-- Ra + Rs + RaRsvs
5801	!--
5802	!-- where: Rs = Rb (in Seinfeld and Pandis, 2006)
5803
5804	vd = 1.0_wp / ( ftop_lu + rs + ftop_lu * rs * vs1) + vs1
5805
5806
5807	END SUBROUTINE drydepo_aero_zhang_vd
5808
5809
5810	!-------------------------------------------------------------------------------------
5811	!> Compute quasi-laminar boundary layer resistance as a function of landuse and tracer
5812	!> Original EMEP formulation by (Simpson et al, 2003) is used
5813	!-------------------------------------------------------------------------------------
5814	SUBROUTINE get_rb_cell( is_water, z0h, ustar, diffusivity, rb )
5815
5816	!
5817	!-- in/out
5818
5819	LOGICAL , INTENT(IN) :: is_water
5820
5821	REAL(wp), INTENT(IN) :: z0h !< roughness length for heat
5822	REAL(wp), INTENT(IN) :: ustar !< friction velocity
5823	REAL(wp), INTENT(IN) :: diffusivity !< coefficient of diffusivity
5824
5825	REAL(wp), INTENT(OUT) :: rb !< boundary layer resistance
5826	!
5827	!-- const
5828
5829	REAL(wp), PARAMETER :: thk = 0.19e-4 !< thermal diffusivity of dry air 20 C
5830	REAL(wp), PARAMETER :: kappa_stab = 0.35 !< von Karman constant
5831	!
5832	!-- Next line is to avoid compiler warning about unused variable
5833	IF ( is_water .OR. ( z0h + kappa_stab ) > 0.0_wp ) CONTINUE
5834	!
5835	!-- Use Simpson et al. (2003)
5836	!-- @TODO: Check rb over water calculation, until then leave commented lines
5837	!-- IF ( is_water ) THEN
5838	!-- org: rb = 1.0_wp / (kappa_stabMAX(0.01_wp,ustar)) log(z0h/diffusivitykappa_stabMAX(0.01_wp,ustar))
5839	!-- rb = 1.0_wp / (kappa_stabMAX(0.1_wp,ustar)) log(z0h/diffusivitykappa_stabMAX(0.1_wp,ustar))
5840	!-- ELSE
5841	rb = 5.0_wp / MAX( 0.01_wp, ustar ) * ( thk / diffusivity )**0.67_wp
5842	!-- END IF
5843
5844	END SUBROUTINE get_rb_cell
5845
5846
5847	!-----------------------------------------------------------------
5848	!> Compute water vapor partial pressure (e_w)
5849	!> given specific humidity Q [(kg water)/(kg air)].
5850	!>
5851	!> Use that gas law for volume V with temperature T
5852	!> holds for the total mixture as well as the water part:
5853	!>
5854	!> R T / V = p_air / n_air = p_water / n_water
5855	!>
5856	!> thus:
5857	!>
5858	!> p_water = p_air n_water / n_air
5859	!>
5860	!> Use:
5861	!> n_air = m_air / xm_air
5862	!> [kg air] / [(kg air)/(mole air)]
5863	!> and:
5864	!> n_water = m_air * Q / xm_water
5865	!> [kg water] / [(kg water)/(mole water)]
5866	!> thus:
5867	!> p_water = p_air Q / (xm_water/xm_air)
5868	!------------------------------------------------------------------
5869
5870	ELEMENTAL FUNCTION watervaporpartialpressure( q, p ) RESULT( p_w )
5871
5872	!
5873	!-- in/out
5874
5875	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5876	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5877
5878	REAL(wp) :: p_w !< water vapor partial pressure [Pa]
5879	!
5880	!-- const
5881
5882	REAL(wp), PARAMETER :: eps = xm_h2o / xm_air !< mole mass ratio ~ 0.622
5883	!
5884	!-- partial pressure of water vapor:
5885	p_w = p * q / eps
5886
5887	END function watervaporpartialpressure
5888
5889
5890	!------------------------------------------------------------------
5891	!> Saturation vapor pressure.
5892	!> From (Stull 1988, eq. 7.5.2d):
5893	!>
5894	!> e_sat = p0 exp( 17.67 * (T-273.16) / (T-29.66) ) [Pa]
5895	!>
5896	!> where:
5897	!> p0 = 611.2 [Pa] : reference pressure
5898	!>
5899	!> Arguments:
5900	!> T [K] : air temperature
5901	!> Result:
5902	!> e_sat_w [Pa] : saturation vapor pressure
5903	!>
5904	!> References:
5905	!> Roland B. Stull, 1988
5906	!> An introduction to boundary layer meteorology.
5907	!-----------------------------------------------------------------
5908
5909	ELEMENTAL FUNCTION saturationvaporpressure( t ) RESULT( e_sat_w )
5910
5911	!
5912	!-- in/out
5913
5914	REAL(wp), INTENT(IN) :: t !< temperature [K]
5915
5916	REAL(wp) :: e_sat_w !< saturation vapor pressure [Pa]
5917	!
5918	!-- const
5919	REAL(wp), PARAMETER :: p0 = 611.2 !< base pressure [Pa]
5920	!
5921	!-- saturation vapor pressure:
5922	e_sat_w = p0 * exp( 17.67_wp * ( t - 273.16_wp ) / ( t - 29.66_wp ) ) !< [Pa]
5923
5924	END FUNCTION saturationvaporpressure
5925
5926
5927	!------------------------------------------------------------------------
5928	!> Relative humidity RH [%] is by definition:
5929	!>
5930	!> e_w water vapor partial pressure
5931	!> Rh = -------- * 100
5932	!> e_sat_w saturation vapor pressure
5933	!------------------------------------------------------------------------
5934
5935	ELEMENTAL FUNCTION relativehumidity_from_specifichumidity( q, t, p ) RESULT( rh )
5936
5937	!
5938	!-- in/out
5939
5940	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5941	REAL(wp), INTENT(IN) :: t !< temperature [K]
5942	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5943
5944	REAL(wp) :: rh !< relative humidity [%]
5945	!
5946	!-- relative humidity:
5947	rh = watervaporpartialpressure( q, p ) / saturationvaporpressure( t ) * 100.0_wp
5948
5949	END FUNCTION relativehumidity_from_specifichumidity
5950
5951
5952	END MODULE chemistry_model_mod

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

Download in other formats:

| Impressum | ©Leibniz Universität Hannover |