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source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 3600

Last change on this file since 3600 was 3600, checked in by banzhafs, 6 years ago
chemistry_model_mod code update to comply PALM coding rules
Property svn:keywords set to `Id`
File size: 216.5 KB

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1	!> @file chemistry_model_mod.f90
2	!------------------------------------------------------------------------------!
3	! This file is part of the PALM model system.
4	!
5	! PALM is free software: you can redistribute it and/or modify it under the
6	! terms of the GNU General Public License as published by the Free Software
7	! Foundation, either version 3 of the License, or (at your option) any later
8	! version.
9	!
10	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY
11	! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
12	! A PARTICULAR PURPOSE. See the GNU General Public License for more details.
13	!
14	! You should have received a copy of the GNU General Public License along with
15	! PALM. If not, see <http://www.gnu.org/licenses/>.
16	!
17	! Copyright 2017-2018 Leibniz Universitaet Hannover
18	! Copyright 2017-2018 Karlsruhe Institute of Technology
19	! Copyright 2017-2018 Freie Universitaet Berlin
20	!------------------------------------------------------------------------------!
21	!
22	! Current revisions:
23	! -----------------
24	!
25	!
26	! Former revisions:
27	! -----------------
28	! $Id: chemistry_model_mod.f90 3600 2018-12-04 13:49:07Z banzhafs $
29	! Code update to comply PALM coding rules
30	! Bug fix in par_dir_diff subroutine
31	! Small fixes (corrected 'conastant', added 'Unused')
32	!
33	! 3586 2018-11-30 13:20:29Z dom_dwd_user
34	! Changed character lenth of name in species_def and photols_def to 15
35	!
36	! 3570 2018-11-27 17:44:21Z kanani
37	! resler:
38	! Break lines at 132 characters
39	!
40	! 3543 2018-11-20 17:06:15Z suehring
41	! Remove tabs
42	!
43	! 3542 2018-11-20 17:04:13Z suehring
44	! working precision added to make code Fortran 2008 conform
45	!
46	! 3458 2018-10-30 14:51:23Z kanani
47	! from chemistry branch r3443, banzhafs, basit:
48	! replace surf_lsm_h%qv1(m) by q(k,j,i) for mixing ratio in chem_depo
49	!
50	! bug fix in chem_depo: allow different surface fractions for one
51	! surface element and set lai to zero for non vegetated surfaces
52	! bug fixed in chem_data_output_2d
53	! bug fix in chem_depo subroutine
54	! added code on deposition of gases and particles
55	! removed cs_profile_name from chem_parin
56	! bug fixed in output profiles and code cleaned
57	!
58	! 3449 2018-10-29 19:36:56Z suehring
59	! additional output - merged from branch resler
60	!
61	! 3438 2018-10-28 19:31:42Z pavelkrc
62	! Add terrain-following masked output
63	!
64	! 3373 2018-10-18 15:25:56Z kanani
65	! Remove MPI_Abort, replace by message
66	!
67	! 3318 2018-10-08 11:43:01Z sward
68	! Fixed faulty syntax of message string
69	!
70	! 3298 2018-10-02 12:21:11Z kanani
71	! Add remarks (kanani)
72	! Merge with trunk, replaced cloud_physics by bulk_cloud_model 28.09.2018 forkel
73	! Subroutines header and chem_check_parameters added 25.09.2018 basit
74	! Removed chem_emission routine now declared in chem_emissions.f90 30.07.2018 ERUSSO
75	! Introduced emissions namelist parameters 30.07.2018 ERUSSO
76	!
77	! Timestep steering added in subroutine chem_integrate_ij and
78	! output of chosen solver in chem_parin added 30.07.2018 ketelsen
79	!
80	! chem_check_data_output_pr: added unit for PM compounds 20.07.2018 forkel
81	! replaced : by nzb+1:nzt for pt,q,ql (found by kk) 18.07.2018 forkel
82	! debugged restart run for chem species 06.07.2018 basit
83	! reorganized subroutines in alphabetical order. 27.06.2018 basit
84	! subroutine chem_parin updated for profile output 27.06.2018 basit
85	! Added humidity arrays to USE section and tmp_qvap in chem_integrate 26.6.2018 forkel
86	! Merged chemistry with with trunk (nzb_do and nzt_do in 3d output) 26.6.2018 forkel
87	!
88	! reorganized subroutines in alphabetical order. basit 22.06.2018
89	! subroutine chem_parin updated for profile output basit 22.06.2018
90	! subroutine chem_statistics added
91	! subroutine chem_check_data_output_pr add 21.06.2018 basit
92	! subroutine chem_data_output_mask added 20.05.2018 basit
93	! subroutine chem_data_output_2d added 20.05.2018 basit
94	! subroutine chem_statistics added 04.06.2018 basit
95	! subroutine chem_emissions: Set cssws to zero before setting values 20.03.2018 forkel
96	! subroutine chem_emissions: Introduced different conversion factors
97	! for PM and gaseous compounds 15.03.2018 forkel
98	! subroutine chem_emissions updated to take variable number of chem_spcs and
99	! emission factors. 13.03.2018 basit
100	! chem_boundary_conds_decycle improved. 05.03.2018 basit
101	! chem_boundary_conds_decycle subroutine added 21.02.2018 basit
102	! chem_init_profiles subroutines re-activated after correction 21.02.2018 basit
103	!
104	!
105	! 3293 2018-09-28 12:45:20Z forkel
106	! Modularization of all bulk cloud physics code components
107	!
108	! 3248 2018-09-14 09:42:06Z sward
109	! Minor formating changes
110	!
111	! 3246 2018-09-13 15:14:50Z sward
112	! Added error handling for input namelist via parin_fail_message
113	!
114	! 3241 2018-09-12 15:02:00Z raasch
115	! +nest_chemistry
116	!
117	! 3209 2018-08-27 16:58:37Z suehring
118	! Rename flags indicating outflow boundary conditions
119	!
120	! 3182 2018-07-27 13:36:03Z suehring
121	! Revise output of surface quantities in case of overhanging structures
122	!
123	! 3045 2018-05-28 07:55:41Z Giersch
124	! error messages revised
125	!
126	! 3014 2018-05-09 08:42:38Z maronga
127	! Bugfix: nzb_do and nzt_do were not used for 3d data output
128	!
129	! 3004 2018-04-27 12:33:25Z Giersch
130	! Comment concerning averaged data output added
131	!
132	! 2932 2018-03-26 09:39:22Z maronga
133	! renamed chemistry_par to chemistry_parameters
134	!
135	! 2894 2018-03-15 09:17:58Z Giersch
136	! Calculations of the index range of the subdomain on file which overlaps with
137	! the current subdomain are already done in read_restart_data_mod,
138	! chem_last_actions was renamed to chem_wrd_local, chem_read_restart_data was
139	! renamed to chem_rrd_local, chem_write_var_list was renamed to
140	! chem_wrd_global, chem_read_var_list was renamed to chem_rrd_global,
141	! chem_skip_var_list has been removed, variable named found has been
142	! introduced for checking if restart data was found, reading of restart strings
143	! has been moved completely to read_restart_data_mod, chem_rrd_local is already
144	! inside the overlap loop programmed in read_restart_data_mod, todo list has
145	! bees extended, redundant characters in chem_wrd_local have been removed,
146	! the marker * end chemistry * is not necessary anymore, strings and their
147	! respective lengths are written out and read now in case of restart runs to
148	! get rid of prescribed character lengths
149	!
150	! 2815 2018-02-19 11:29:57Z suehring
151	! Bugfix in restart mechanism,
152	! rename chem_tendency to chem_prognostic_equations,
153	! implement vector-optimized version of chem_prognostic_equations,
154	! some clean up (incl. todo list)
155	!
156	! 2773 2018-01-30 14:12:54Z suehring
157	! Declare variables required for nesting as public
158	!
159	! 2772 2018-01-29 13:10:35Z suehring
160	! Bugfix in string handling
161	!
162	! 2768 2018-01-24 15:38:29Z kanani
163	! Shorten lines to maximum length of 132 characters
164	!
165	! 2766 2018-01-22 17:17:47Z kanani
166	! Removed preprocessor directive __chem
167	!
168	! 2756 2018-01-16 18:11:14Z suehring
169	! Fill values in 3D output introduced.
170	!
171	! 2718 2018-01-02 08:49:38Z maronga
172	! Initial revision
173	!
174	!
175	!
176	!
177	! Authors:
178	! --------
179	! @author Renate Forkel
180	! @author Farah Kanani-Suehring
181	! @author Klaus Ketelsen
182	! @author Basit Khan
183	! @author Sabine Banzhaf
184	!
185	!
186	!------------------------------------------------------------------------------!
187	! Description:
188	! ------------
189	!> Chemistry model for PALM-4U
190	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
191	!> allowed to use the chemistry model in a precursor run and additionally
192	!> not using it in a main run
193	!> @todo Update/clean-up todo list! (FK)
194	!> @todo Set proper fill values (/= 0) for chem output arrays! (FK)
195	!> @todo Add routine chem_check_parameters, add checks for inconsistent or
196	!> unallowed parameter settings.
197	!> CALL of chem_check_parameters from check_parameters. (FK)
198	!> @todo Make routine chem_header available, CALL from header.f90
199	!> (see e.g. how it is done in routine lsm_header in
200	!> land_surface_model_mod.f90). chem_header should include all setup
201	!> info about chemistry parameter settings. (FK)
202	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
203	!> @todo Separate boundary conditions for each chem spcs to be implemented
204	!> @todo Currently only total concentration are calculated. Resolved, parameterized
205	!> and chemistry fluxes although partially and some completely coded but
206	!> are not operational/activated in this version. bK.
207	!> @todo slight differences in passive scalar and chem spcs when chem reactions
208	!> turned off. Need to be fixed. bK
209	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
210	!> @todo chemistry error messages
211	!> @todo Format this module according to PALM coding standard (see e.g. module
212	!> template under http://palm.muk.uni-hannover.de/mosaik/downloads/8 or
213	!> D3_coding_standard.pdf under https://palm.muk.uni-hannover.de/trac/downloads/16)
214	!
215	!------------------------------------------------------------------------------!
216
217	MODULE chemistry_model_mod
218
219	USE kinds, &
220	ONLY: iwp, wp
221
222	USE indices, &
223	ONLY: nz, nzb, nzt, nysg, nyng, nxlg, nxrg, nys, nyn, nx, nxl, nxr, ny, wall_flags_0
224
225	USE pegrid, &
226	ONLY: myid, threads_per_task
227
228	USE bulk_cloud_model_mod, &
229	ONLY: bulk_cloud_model
230
231	USE control_parameters, &
232	ONLY: bc_lr_cyc, bc_ns_cyc, dt_3d, humidity, initializing_actions, message_string, &
233	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
234	max_pr_user, timestep_scheme, use_prescribed_profile_data, ws_scheme_sca
235
236	USE arrays_3d, &
237	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
238
239	USE chem_gasphase_mod, &
240	ONLY: nspec, spc_names, nkppctrl, nmaxfixsteps, t_steps, chem_gasphase_integrate, &
241	vl_dim, nvar, nreact, atol, rtol, nphot, phot_names
242
243	USE cpulog, &
244	ONLY: cpu_log, log_point
245
246	USE chem_modules
247
248	USE statistics
249
250	IMPLICIT NONE
251	PRIVATE
252	SAVE
253
254	LOGICAL :: nest_chemistry = .TRUE. !< flag for nesting mode of chemical species, independent on parent or not
255	!
256	!- Define chemical variables
257	TYPE species_def
258	CHARACTER(LEN=15) :: name
259	CHARACTER(LEN=15) :: unit
260	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc
261	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc_av
262	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc_p
263	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: tconc_m
264	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: cssws_av
265	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: flux_s_cs
266	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: diss_s_cs
267	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: flux_l_cs
268	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: diss_l_cs
269	REAL(kind=wp), ALLOCATABLE, DIMENSION(:) :: conc_pr_init
270	END TYPE species_def
271
272
273	TYPE photols_def
274	CHARACTER(LEN=15) :: name
275	CHARACTER(LEN=15) :: unit
276	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: freq
277	END TYPE photols_def
278
279
280	PUBLIC species_def
281	PUBLIC photols_def
282
283
284	TYPE(species_def), ALLOCATABLE, DIMENSION(:), TARGET, PUBLIC :: chem_species
285	TYPE(photols_def), ALLOCATABLE, DIMENSION(:), TARGET, PUBLIC :: phot_frequen
286
287	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1
288	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2
289	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3
290	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av
291	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1
292
293	INTEGER, DIMENSION(nkppctrl) :: icntrl !< Fine tuning kpp
294	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< Fine tuning kpp
295	LOGICAL :: decycle_chem_lr = .FALSE.
296	LOGICAL :: decycle_chem_ns = .FALSE.
297	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
298	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
299	!< Decycling method at horizontal boundaries,
300	!< 1=left, 2=right, 3=south, 4=north
301	!< dirichlet = initial size distribution and
302	!< chemical composition set for the ghost and
303	!< first three layers
304	!< neumann = zero gradient
305
306	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
307	CHARACTER(10), PUBLIC :: photolysis_scheme
308	!< 'constant',
309	!< 'simple' (Simple parameterisation from MCM, Saunders et al., 2003, Atmos. Chem. Phys., 3, 161-180
310	!< 'fastj' (Wild et al., 2000, J. Atmos. Chem., 37, 245-282) STILL NOT IMPLEMENTED
311
312
313	!
314	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
315	!
316	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
317	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
318	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
319	!
320	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
321	INTEGER(iwp) :: ilu_grass = 1
322	INTEGER(iwp) :: ilu_arable = 2
323	INTEGER(iwp) :: ilu_permanent_crops = 3
324	INTEGER(iwp) :: ilu_coniferous_forest = 4
325	INTEGER(iwp) :: ilu_deciduous_forest = 5
326	INTEGER(iwp) :: ilu_water_sea = 6
327	INTEGER(iwp) :: ilu_urban = 7
328	INTEGER(iwp) :: ilu_other = 8
329	INTEGER(iwp) :: ilu_desert = 9
330	INTEGER(iwp) :: ilu_ice = 10
331	INTEGER(iwp) :: ilu_savanna = 11
332	INTEGER(iwp) :: ilu_tropical_forest = 12
333	INTEGER(iwp) :: ilu_water_inland = 13
334	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
335	INTEGER(iwp) :: ilu_semi_natural_veg = 15
336
337	!
338	!-- NH3/SO2 ratio regimes:
339	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
340	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
341	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
342	!
343	!-- Default:
344	INTEGER, PARAMETER :: iratns_default = iratns_low
345	!
346	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
347	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
348	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
349	!
350	!-- Set temperatures per land use for f_temp
351	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
352	12.0, 0.0, -999., 12.0, 8.0/)
353	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
354	26.0, 20.0, -999., 26.0, 24.0 /)
355	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
356	40.0, 35.0, -999., 40.0, 39.0 /)
357	!
358	!-- Set f_min:
359	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, &
360	0.1, -999., 0.01, 0.04/)
361
362	!
363	!-- Set maximal conductance (m/s)
364	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
365	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
366	270., 150., -999., 300., 422./)/41000
367	!
368	!-- Set max, min for vapour pressure deficit vpd
369	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, &
370	1.0, -999., 0.9, 2.8/)
371	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, &
372	3.25, -999., 2.8, 4.5/)
373
374
375	PUBLIC nest_chemistry
376	PUBLIC nspec
377	PUBLIC nreact
378	PUBLIC nvar
379	PUBLIC spc_names
380	PUBLIC spec_conc_2
381
382	!
383	!-- Interface section
384	INTERFACE chem_3d_data_averaging
385	MODULE PROCEDURE chem_3d_data_averaging
386	END INTERFACE chem_3d_data_averaging
387
388	INTERFACE chem_boundary_conds
389	MODULE PROCEDURE chem_boundary_conds
390	MODULE PROCEDURE chem_boundary_conds_decycle
391	END INTERFACE chem_boundary_conds
392
393	INTERFACE chem_check_data_output
394	MODULE PROCEDURE chem_check_data_output
395	END INTERFACE chem_check_data_output
396
397	INTERFACE chem_data_output_2d
398	MODULE PROCEDURE chem_data_output_2d
399	END INTERFACE chem_data_output_2d
400
401	INTERFACE chem_data_output_3d
402	MODULE PROCEDURE chem_data_output_3d
403	END INTERFACE chem_data_output_3d
404
405	INTERFACE chem_data_output_mask
406	MODULE PROCEDURE chem_data_output_mask
407	END INTERFACE chem_data_output_mask
408
409	INTERFACE chem_check_data_output_pr
410	MODULE PROCEDURE chem_check_data_output_pr
411	END INTERFACE chem_check_data_output_pr
412
413	INTERFACE chem_check_parameters
414	MODULE PROCEDURE chem_check_parameters
415	END INTERFACE chem_check_parameters
416
417	INTERFACE chem_define_netcdf_grid
418	MODULE PROCEDURE chem_define_netcdf_grid
419	END INTERFACE chem_define_netcdf_grid
420
421	INTERFACE chem_header
422	MODULE PROCEDURE chem_header
423	END INTERFACE chem_header
424
425	INTERFACE chem_init
426	MODULE PROCEDURE chem_init
427	END INTERFACE chem_init
428
429	INTERFACE chem_init_profiles
430	MODULE PROCEDURE chem_init_profiles
431	END INTERFACE chem_init_profiles
432
433	INTERFACE chem_integrate
434	MODULE PROCEDURE chem_integrate_ij
435	END INTERFACE chem_integrate
436
437	INTERFACE chem_parin
438	MODULE PROCEDURE chem_parin
439	END INTERFACE chem_parin
440
441	INTERFACE chem_prognostic_equations
442	MODULE PROCEDURE chem_prognostic_equations
443	MODULE PROCEDURE chem_prognostic_equations_ij
444	END INTERFACE chem_prognostic_equations
445
446	INTERFACE chem_rrd_local
447	MODULE PROCEDURE chem_rrd_local
448	END INTERFACE chem_rrd_local
449
450	INTERFACE chem_statistics
451	MODULE PROCEDURE chem_statistics
452	END INTERFACE chem_statistics
453
454	INTERFACE chem_swap_timelevel
455	MODULE PROCEDURE chem_swap_timelevel
456	END INTERFACE chem_swap_timelevel
457
458	INTERFACE chem_wrd_local
459	MODULE PROCEDURE chem_wrd_local
460	END INTERFACE chem_wrd_local
461
462	INTERFACE chem_depo
463	MODULE PROCEDURE chem_depo
464	END INTERFACE chem_depo
465
466	INTERFACE drydepos_gas_depac
467	MODULE PROCEDURE drydepos_gas_depac
468	END INTERFACE drydepos_gas_depac
469
470	INTERFACE rc_special
471	MODULE PROCEDURE rc_special
472	END INTERFACE rc_special
473
474	INTERFACE rc_gw
475	MODULE PROCEDURE rc_gw
476	END INTERFACE rc_gw
477
478	INTERFACE rw_so2
479	MODULE PROCEDURE rw_so2
480	END INTERFACE rw_so2
481
482	INTERFACE rw_nh3_sutton
483	MODULE PROCEDURE rw_nh3_sutton
484	END INTERFACE rw_nh3_sutton
485
486	INTERFACE rw_constant
487	MODULE PROCEDURE rw_constant
488	END INTERFACE rw_constant
489
490	INTERFACE rc_gstom
491	MODULE PROCEDURE rc_gstom
492	END INTERFACE rc_gstom
493
494	INTERFACE rc_gstom_emb
495	MODULE PROCEDURE rc_gstom_emb
496	END INTERFACE rc_gstom_emb
497
498	INTERFACE par_dir_diff
499	MODULE PROCEDURE par_dir_diff
500	END INTERFACE par_dir_diff
501
502	INTERFACE rc_get_vpd
503	MODULE PROCEDURE rc_get_vpd
504	END INTERFACE rc_get_vpd
505
506	INTERFACE rc_gsoil_eff
507	MODULE PROCEDURE rc_gsoil_eff
508	END INTERFACE rc_gsoil_eff
509
510	INTERFACE rc_rinc
511	MODULE PROCEDURE rc_rinc
512	END INTERFACE rc_rinc
513
514	INTERFACE rc_rctot
515	MODULE PROCEDURE rc_rctot
516	END INTERFACE rc_rctot
517
518	INTERFACE rc_comp_point_rc_eff
519	MODULE PROCEDURE rc_comp_point_rc_eff
520	END INTERFACE rc_comp_point_rc_eff
521
522	INTERFACE drydepo_aero_zhang_vd
523	MODULE PROCEDURE drydepo_aero_zhang_vd
524	END INTERFACE drydepo_aero_zhang_vd
525
526	INTERFACE get_rb_cell
527	MODULE PROCEDURE get_rb_cell
528	END INTERFACE get_rb_cell
529
530
531
532	PUBLIC chem_3d_data_averaging, chem_boundary_conds, chem_check_data_output, &
533	chem_check_data_output_pr, chem_check_parameters, &
534	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
535	chem_define_netcdf_grid, chem_header, chem_init, &
536	chem_init_profiles, chem_integrate, chem_parin, &
537	chem_prognostic_equations, chem_rrd_local, &
538	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo
539
540
541
542	CONTAINS
543
544	!
545	!------------------------------------------------------------------------------!
546	!
547	! Description:
548	! ------------
549	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
550	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
551	!> the allocation is required (in any mode). Attention: If you just specify an
552	!> averaged output quantity in the _p3dr file during restarts the first output
553	!> includes the time between the beginning of the restart run and the first
554	!> output time (not necessarily the whole averaging_interval you have
555	!> specified in your _p3d/_p3dr file )
556	!------------------------------------------------------------------------------!
557
558	SUBROUTINE chem_3d_data_averaging( mode, variable )
559
560	USE control_parameters
561
562	USE indices
563
564	USE kinds
565
566	USE surface_mod, &
567	ONLY: surf_def_h, surf_lsm_h, surf_usm_h
568
569	IMPLICIT NONE
570
571	CHARACTER (LEN=*) :: mode !<
572	CHARACTER (LEN=*) :: variable !<
573
574	LOGICAL :: match_def !< flag indicating natural-type surface
575	LOGICAL :: match_lsm !< flag indicating natural-type surface
576	LOGICAL :: match_usm !< flag indicating urban-type surface
577
578	INTEGER(iwp) :: i !< grid index x direction
579	INTEGER(iwp) :: j !< grid index y direction
580	INTEGER(iwp) :: k !< grid index z direction
581	INTEGER(iwp) :: m !< running index surface type
582	INTEGER(iwp) :: lsp !< running index for chem spcs
583
584
585	IF ( mode == 'allocate' ) THEN
586	DO lsp = 1, nspec
587	IF ( TRIM(variable(1:3)) == 'kc_' .AND. &
588	TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN
589	chem_species(lsp)%conc_av = 0.0_wp
590	ENDIF
591	ENDDO
592
593	ELSEIF ( mode == 'sum' ) THEN
594
595	DO lsp = 1, nspec
596	IF ( TRIM(variable(1:3)) == 'kc_' .AND. &
597	TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN
598	DO i = nxlg, nxrg
599	DO j = nysg, nyng
600	DO k = nzb, nzt+1
601	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) + &
602	chem_species(lsp)%conc(k,j,i)
603	ENDDO
604	ENDDO
605	ENDDO
606	ELSEIF ( TRIM(variable(4:)) == TRIM('cssws*') ) THEN
607	DO i = nxl, nxr
608	DO j = nys, nyn
609	match_def = surf_def_h(0)%start_index(j,i) <= &
610	surf_def_h(0)%end_index(j,i)
611	match_lsm = surf_lsm_h%start_index(j,i) <= &
612	surf_lsm_h%end_index(j,i)
613	match_usm = surf_usm_h%start_index(j,i) <= &
614	surf_usm_h%end_index(j,i)
615
616	IF ( match_def ) THEN
617	m = surf_def_h(0)%end_index(j,i)
618	chem_species(lsp)%cssws_av(j,i) = &
619	chem_species(lsp)%cssws_av(j,i) + &
620	surf_def_h(0)%cssws(lsp,m)
621	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
622	m = surf_lsm_h%end_index(j,i)
623	chem_species(lsp)%cssws_av(j,i) = &
624	chem_species(lsp)%cssws_av(j,i) + &
625	surf_lsm_h%cssws(lsp,m)
626	ELSEIF ( match_usm ) THEN
627	m = surf_usm_h%end_index(j,i)
628	chem_species(lsp)%cssws_av(j,i) = &
629	chem_species(lsp)%cssws_av(j,i) + &
630	surf_usm_h%cssws(lsp,m)
631	ENDIF
632	ENDDO
633	ENDDO
634	ENDIF
635	ENDDO
636
637	ELSEIF ( mode == 'average' ) THEN
638	DO lsp = 1, nspec
639	IF ( TRIM(variable(1:3)) == 'kc_' .AND. &
640	TRIM(variable(4:)) == TRIM(chem_species(lsp)%name)) THEN
641	DO i = nxlg, nxrg
642	DO j = nysg, nyng
643	DO k = nzb, nzt+1
644	chem_species(lsp)%conc_av(k,j,i) = chem_species(lsp)%conc_av(k,j,i) / REAL( average_count_3d, KIND=wp )
645	ENDDO
646	ENDDO
647	ENDDO
648
649	ELSEIF (TRIM(variable(4:)) == TRIM('cssws*') ) THEN
650	DO i = nxlg, nxrg
651	DO j = nysg, nyng
652	chem_species(lsp)%cssws_av(j,i) = chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
653	ENDDO
654	ENDDO
655	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
656	ENDIF
657	ENDDO
658
659	ENDIF
660
661	END SUBROUTINE chem_3d_data_averaging
662
663	!
664	!------------------------------------------------------------------------------!
665	!
666	! Description:
667	! ------------
668	!> Subroutine to initialize and set all boundary conditions for chemical species
669	!------------------------------------------------------------------------------!
670
671	SUBROUTINE chem_boundary_conds( mode )
672
673	USE control_parameters, &
674	ONLY: air_chemistry, bc_radiation_l, bc_radiation_n, bc_radiation_r, &
675	bc_radiation_s
676	USE indices, &
677	ONLY: nxl, nxr, nxlg, nxrg, nyng, nysg, nzt
678
679	USE arrays_3d, &
680	ONLY: dzu
681
682	USE surface_mod, &
683	ONLY: bc_h
684
685	CHARACTER (len=*), INTENT(IN) :: mode
686	INTEGER(iwp) :: i !< grid index x direction.
687	INTEGER(iwp) :: j !< grid index y direction.
688	INTEGER(iwp) :: k !< grid index z direction.
689	INTEGER(iwp) :: kb !< variable to set respective boundary value, depends on facing.
690	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
691	INTEGER(iwp) :: m !< running index surface elements.
692	INTEGER(iwp) :: lsp !< running index for chem spcs.
693	INTEGER(iwp) :: lph !< running index for photolysis frequencies
694
695
696	SELECT CASE ( TRIM( mode ) )
697	CASE ( 'init' )
698
699	IF ( bc_cs_b == 'dirichlet' ) THEN
700	ibc_cs_b = 0
701	ELSEIF ( bc_cs_b == 'neumann' ) THEN
702	ibc_cs_b = 1
703	ELSE
704	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
705	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 ) !<
706	ENDIF
707	!
708	!-- Set Integer flags and check for possible erroneous settings for top
709	!-- boundary condition.
710	IF ( bc_cs_t == 'dirichlet' ) THEN
711	ibc_cs_t = 0
712	ELSEIF ( bc_cs_t == 'neumann' ) THEN
713	ibc_cs_t = 1
714	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
715	ibc_cs_t = 2
716	ELSEIF ( bc_cs_t == 'nested' ) THEN
717	ibc_cs_t = 3
718	ELSE
719	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
720	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
721	ENDIF
722
723
724	CASE ( 'set_bc_bottomtop' )
725	!-- Bottom boundary condtions for chemical species
726	DO lsp = 1, nspec
727	IF ( ibc_cs_b == 0 ) THEN
728	DO l = 0, 1
729	!-- Set index kb: For upward-facing surfaces (l=0), kb=-1, i.e.
730	!-- the chem_species(nspec)%conc_p value at the topography top (k-1)
731	!-- is set; for downward-facing surfaces (l=1), kb=1, i.e. the
732	!-- value at the topography bottom (k+1) is set.
733
734	kb = MERGE( -1, 1, l == 0 )
735	!$OMP PARALLEL DO PRIVATE( i, j, k )
736	DO m = 1, bc_h(l)%ns
737	i = bc_h(l)%i(m)
738	j = bc_h(l)%j(m)
739	k = bc_h(l)%k(m)
740	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc(k+kb,j,i)
741	ENDDO
742	ENDDO
743
744	ELSEIF ( ibc_cs_b == 1 ) THEN
745	!-- in boundary_conds there is som extra loop over m here for passive tracer
746	DO l = 0, 1
747	kb = MERGE( -1, 1, l == 0 )
748	!$OMP PARALLEL DO PRIVATE( i, j, k )
749	DO m = 1, bc_h(l)%ns
750	i = bc_h(l)%i(m)
751	j = bc_h(l)%j(m)
752	k = bc_h(l)%k(m)
753	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc_p(k,j,i)
754
755	ENDDO
756	ENDDO
757	ENDIF
758	ENDDO ! end lsp loop
759
760	!-- Top boundary conditions for chemical species - Should this not be done for all species?
761	IF ( ibc_cs_t == 0 ) THEN
762	DO lsp = 1, nspec
763	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
764	ENDDO
765	ELSEIF ( ibc_cs_t == 1 ) THEN
766	DO lsp = 1, nspec
767	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
768	ENDDO
769	ELSEIF ( ibc_cs_t == 2 ) THEN
770	DO lsp = 1, nspec
771	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
772	ENDDO
773	ENDIF
774	!
775	CASE ( 'set_bc_lateral' )
776	!-- Lateral boundary conditions for chem species at inflow boundary
777	!-- are automatically set when chem_species concentration is
778	!-- initialized. The initially set value at the inflow boundary is not
779	!-- touched during time integration, hence, this boundary value remains
780	!-- at a constant value, which is the concentration that flows into the
781	!-- domain.
782	!-- Lateral boundary conditions for chem species at outflow boundary
783
784	IF ( bc_radiation_s ) THEN
785	DO lsp = 1, nspec
786	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
787	ENDDO
788	ELSEIF ( bc_radiation_n ) THEN
789	DO lsp = 1, nspec
790	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
791	ENDDO
792	ELSEIF ( bc_radiation_l ) THEN
793	DO lsp = 1, nspec
794	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
795	ENDDO
796	ELSEIF ( bc_radiation_r ) THEN
797	DO lsp = 1, nspec
798	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
799	ENDDO
800	ENDIF
801
802	END SELECT
803
804	END SUBROUTINE chem_boundary_conds
805
806	!
807	!------------------------------------------------------------------------------!
808	! Description:
809	! ------------
810	!> Boundary conditions for prognostic variables in chemistry: decycling in the
811	!> x-direction
812	!-----------------------------------------------------------------------------
813	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
814
815	USE pegrid, &
816	ONLY: myid
817
818	IMPLICIT NONE
819	INTEGER(iwp) :: boundary !<
820	INTEGER(iwp) :: ee !<
821	INTEGER(iwp) :: copied !<
822	INTEGER(iwp) :: i !<
823	INTEGER(iwp) :: j !<
824	INTEGER(iwp) :: k !<
825	INTEGER(iwp) :: ss !<
826	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
827	REAL(wp), DIMENSION(nzb:nzt+1, nysg:nyng, nxlg:nxrg) :: cs_3d
828	REAL(wp) :: flag !< flag to mask topography grid points
829
830	flag = 0.0_wp
831
832
833	!-- Left and right boundaries
834	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
835
836	DO boundary = 1, 2
837
838	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
839	!
840	!-- Initial profile is copied to ghost and first three layers
841	ss = 1
842	ee = 0
843	IF ( boundary == 1 .AND. nxl == 0 ) THEN
844	ss = nxlg
845	ee = nxl+2
846	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
847	ss = nxr-2
848	ee = nxrg
849	ENDIF
850
851	DO i = ss, ee
852	DO j = nysg, nyng
853	DO k = nzb+1, nzt
854	flag = MERGE( 1.0_wp, 0.0_wp, &
855	BTEST( wall_flags_0(k,j,i), 0 ) )
856	cs_3d(k,j,i) = cs_pr_init(k) * flag
857	ENDDO
858	ENDDO
859	ENDDO
860
861	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
862	!
863	!-- The value at the boundary is copied to the ghost layers to simulate
864	!-- an outlet with zero gradient
865	ss = 1
866	ee = 0
867	IF ( boundary == 1 .AND. nxl == 0 ) THEN
868	ss = nxlg
869	ee = nxl-1
870	copied = nxl
871	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
872	ss = nxr+1
873	ee = nxrg
874	copied = nxr
875	ENDIF
876
877	DO i = ss, ee
878	DO j = nysg, nyng
879	DO k = nzb+1, nzt
880	flag = MERGE( 1.0_wp, 0.0_wp, &
881	BTEST( wall_flags_0(k,j,i), 0 ) )
882	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
883	ENDDO
884	ENDDO
885	ENDDO
886
887	ELSE
888	WRITE(message_string,*) &
889	'unknown decycling method: decycle_method (', &
890	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
891	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
892	1, 2, 0, 6, 0 )
893	ENDIF
894	ENDDO
895	ENDIF
896
897
898	!-- South and north boundaries
899	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
900
901	DO boundary = 3, 4
902
903	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
904	!
905	!-- Initial profile is copied to ghost and first three layers
906	ss = 1
907	ee = 0
908	IF ( boundary == 3 .AND. nys == 0 ) THEN
909	ss = nysg
910	ee = nys+2
911	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
912	ss = nyn-2
913	ee = nyng
914	ENDIF
915
916	DO i = nxlg, nxrg
917	DO j = ss, ee
918	DO k = nzb+1, nzt
919	flag = MERGE( 1.0_wp, 0.0_wp, &
920	BTEST( wall_flags_0(k,j,i), 0 ) )
921	cs_3d(k,j,i) = cs_pr_init(k) * flag
922	ENDDO
923	ENDDO
924	ENDDO
925
926
927	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
928	!
929	!-- The value at the boundary is copied to the ghost layers to simulate
930	!-- an outlet with zero gradient
931	ss = 1
932	ee = 0
933	IF ( boundary == 3 .AND. nys == 0 ) THEN
934	ss = nysg
935	ee = nys-1
936	copied = nys
937	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
938	ss = nyn+1
939	ee = nyng
940	copied = nyn
941	ENDIF
942
943	DO i = nxlg, nxrg
944	DO j = ss, ee
945	DO k = nzb+1, nzt
946	flag = MERGE( 1.0_wp, 0.0_wp, &
947	BTEST( wall_flags_0(k,j,i), 0 ) )
948	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
949	ENDDO
950	ENDDO
951	ENDDO
952
953	ELSE
954	WRITE(message_string,*) &
955	'unknown decycling method: decycle_method (', &
956	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
957	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
958	1, 2, 0, 6, 0 )
959	ENDIF
960	ENDDO
961	ENDIF
962	END SUBROUTINE chem_boundary_conds_decycle
963	!
964	!------------------------------------------------------------------------------!
965	!
966	! Description:
967	! ------------
968	!> Subroutine for checking data output for chemical species
969	!------------------------------------------------------------------------------!
970
971	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
972
973
974	USE control_parameters, &
975	ONLY: data_output, message_string
976
977	IMPLICIT NONE
978
979	CHARACTER (LEN=*) :: unit !<
980	CHARACTER (LEN=*) :: var !<
981
982	INTEGER(iwp) :: i
983	INTEGER(iwp) :: lsp
984	INTEGER(iwp) :: ilen
985	INTEGER(iwp) :: k
986
987	CHARACTER(len=16) :: spec_name
988
989	unit = 'illegal'
990
991	spec_name = TRIM(var(4:)) !< var 1:3 is 'kc_' or 'em_'.
992
993	IF ( TRIM(var(1:3)) == 'em_' ) THEN
994	DO lsp=1,nspec
995	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN
996	unit = 'mol m-2 s-1'
997	ENDIF
998	!
999	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1000	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1001	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1002	IF (spec_name(1:2) == 'PM') THEN
1003	unit = 'kg m-2 s-1'
1004	ENDIF
1005	ENDDO
1006
1007	ELSE
1008
1009	DO lsp=1,nspec
1010	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN
1011	unit = 'ppm'
1012	ENDIF
1013	!
1014	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1015	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1016	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1017	IF (spec_name(1:2) == 'PM') THEN
1018	unit = 'kg m-3'
1019	ENDIF
1020	ENDDO
1021
1022	DO lsp=1,nphot
1023	IF (TRIM(spec_name) == TRIM(phot_frequen(lsp)%name)) THEN
1024	unit = 'sec-1'
1025	ENDIF
1026	ENDDO
1027	ENDIF
1028
1029
1030	RETURN
1031	END SUBROUTINE chem_check_data_output
1032	!
1033	!------------------------------------------------------------------------------!
1034	!
1035	! Description:
1036	! ------------
1037	!> Subroutine for checking data output of profiles for chemistry model
1038	!------------------------------------------------------------------------------!
1039
1040	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1041
1042	USE arrays_3d
1043	USE control_parameters, &
1044	ONLY: air_chemistry, data_output_pr, message_string
1045	USE indices
1046	USE profil_parameter
1047	USE statistics
1048
1049
1050	IMPLICIT NONE
1051
1052	CHARACTER (LEN=*) :: unit !<
1053	CHARACTER (LEN=*) :: variable !<
1054	CHARACTER (LEN=*) :: dopr_unit
1055	CHARACTER(len=16) :: spec_name
1056
1057	INTEGER(iwp) :: var_count, lsp !<
1058
1059
1060	spec_name = TRIM(variable(4:))
1061
1062	IF ( .NOT. air_chemistry ) THEN
1063	message_string = 'data_output_pr = ' // &
1064	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1065	'lemented for air_chemistry = .FALSE.'
1066	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1067
1068	ELSE
1069	DO lsp = 1, nspec
1070	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1071	cs_pr_count = cs_pr_count+1
1072	cs_pr_index(cs_pr_count) = lsp
1073	dopr_index(var_count) = pr_palm+cs_pr_count
1074	dopr_unit = 'ppm'
1075	IF (spec_name(1:2) == 'PM') THEN
1076	dopr_unit = 'kg m-3'
1077	ENDIF
1078	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1079	unit = dopr_unit
1080	ENDIF
1081	ENDDO
1082	ENDIF
1083
1084	END SUBROUTINE chem_check_data_output_pr
1085
1086	!
1087	!------------------------------------------------------------------------------!
1088	! Description:
1089	! ------------
1090	!> Check parameters routine for chemistry_model_mod
1091	!------------------------------------------------------------------------------!
1092	SUBROUTINE chem_check_parameters
1093
1094	IMPLICIT NONE
1095
1096	LOGICAL :: found
1097	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1098	INTEGER (iwp) :: lsp !< running index for chem spcs.
1099
1100
1101	!
1102	!-- check for chemical reactions status
1103	IF ( chem_gasphase_on ) THEN
1104	message_string = 'Chemical reactions: ON'
1105	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1106	ELSEIF ( .not. (chem_gasphase_on) ) THEN
1107	message_string = 'Chemical reactions: OFF'
1108	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1109	ENDIF
1110
1111	!-- check for chemistry time-step
1112	IF ( call_chem_at_all_substeps ) THEN
1113	message_string = 'Chemistry is calculated at all meteorology time-step'
1114	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1115	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1116	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1117	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1118	ENDIF
1119
1120	!-- check for photolysis scheme
1121	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1122	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1123	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1124	ENDIF
1125
1126	!-- check for decycling of chem species
1127	IF ( (.not. any(decycle_method == 'neumann') ) .AND. (.not. any(decycle_method == 'dirichlet') ) ) THEN
1128	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1129	// 'dirichlet &available for decycling chemical species '
1130	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1131	ENDIF
1132
1133	!---------------------
1134	!-- chem_check_parameters is called before the array chem_species is allocated!
1135	!-- temporary switch of this part of the check
1136	RETURN
1137	!---------------------
1138
1139	!-- check for initial chem species input
1140	lsp_usr = 1
1141	lsp = 1
1142	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1143	found = .FALSE.
1144	DO lsp = 1, nvar
1145	IF ( TRIM(cs_name (lsp_usr)) == TRIM(chem_species(lsp)%name) ) THEN
1146	found = .TRUE.
1147	EXIT
1148	ENDIF
1149	ENDDO
1150	IF ( .not. found ) THEN
1151	message_string = 'Unused/incorrect input for initial surface value: ' // TRIM(cs_name(lsp_usr))
1152	CALL message( 'chem_check_parameters', 'CM0427', 0, 1, 0, 6, 0 )
1153	ENDIF
1154	lsp_usr = lsp_usr + 1
1155	ENDDO
1156
1157	!-- check for surface emission flux chem species
1158
1159	lsp_usr = 1
1160	lsp = 1
1161	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1162	found = .FALSE.
1163	DO lsp = 1, nvar
1164	IF ( TRIM(surface_csflux_name (lsp_usr)) == TRIM(chem_species(lsp)%name) ) THEN
1165	found = .TRUE.
1166	EXIT
1167	ENDIF
1168	ENDDO
1169	IF ( .not. found ) THEN
1170	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1171	// TRIM(surface_csflux_name(lsp_usr))
1172	CALL message( 'chem_check_parameters', 'CM0428', 0, 1, 0, 6, 0 )
1173	ENDIF
1174	lsp_usr = lsp_usr + 1
1175	ENDDO
1176
1177	END SUBROUTINE chem_check_parameters
1178
1179	!
1180	!------------------------------------------------------------------------------!
1181	!
1182	! Description:
1183	! ------------
1184	!> Subroutine defining 2D output variables for chemical species
1185	!> @todo: Remove "mode" from argument list, not used.
1186	!------------------------------------------------------------------------------!
1187
1188	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1189	two_d, nzb_do, nzt_do, fill_value )
1190
1191	USE indices
1192
1193	USE kinds
1194
1195	USE pegrid, &
1196	ONLY: myid, threads_per_task
1197
1198	IMPLICIT NONE
1199
1200	CHARACTER (LEN=*) :: grid !<
1201	CHARACTER (LEN=*) :: mode !<
1202	CHARACTER (LEN=*) :: variable !<
1203	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1204	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1205	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1206	LOGICAL :: found !<
1207	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1208	REAL(wp) :: fill_value
1209	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf !<
1210
1211	!
1212	!-- local variables.
1213	CHARACTER(len=16) :: spec_name
1214	INTEGER(iwp) :: lsp
1215	INTEGER(iwp) :: i !< grid index along x-direction
1216	INTEGER(iwp) :: j !< grid index along y-direction
1217	INTEGER(iwp) :: k !< grid index along z-direction
1218	INTEGER(iwp) :: m !< running index surface elements
1219	INTEGER(iwp) :: char_len !< length of a character string
1220	found = .TRUE.
1221	char_len = LEN_TRIM(variable)
1222
1223	spec_name = TRIM( variable(4:char_len-3) )
1224
1225	DO lsp=1,nspec
1226	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name) .AND. &
1227	( (variable(char_len-2:) == '_xy') .OR. &
1228	(variable(char_len-2:) == '_xz') .OR. &
1229	(variable(char_len-2:) == '_yz') ) ) THEN
1230	!
1231	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1232	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM(variable) // &
1233	! TRIM(chem_species(lsp)%name)
1234	IF (av == 0) THEN
1235	DO i = nxl, nxr
1236	DO j = nys, nyn
1237	DO k = nzb_do, nzt_do
1238	local_pf(i,j,k) = MERGE( &
1239	chem_species(lsp)%conc(k,j,i), &
1240	REAL( fill_value, KIND = wp ), &
1241	BTEST( wall_flags_0(k,j,i), 0 ) )
1242
1243
1244	ENDDO
1245	ENDDO
1246	ENDDO
1247
1248	ELSE
1249	DO i = nxl, nxr
1250	DO j = nys, nyn
1251	DO k = nzb_do, nzt_do
1252	local_pf(i,j,k) = MERGE( &
1253	chem_species(lsp)%conc_av(k,j,i), &
1254	REAL( fill_value, KIND = wp ), &
1255	BTEST( wall_flags_0(k,j,i), 0 ) )
1256	ENDDO
1257	ENDDO
1258	ENDDO
1259	ENDIF
1260	grid = 'zu'
1261	ENDIF
1262	ENDDO
1263
1264	RETURN
1265
1266	END SUBROUTINE chem_data_output_2d
1267
1268	!
1269	!------------------------------------------------------------------------------!
1270	!
1271	! Description:
1272	! ------------
1273	!> Subroutine defining 3D output variables for chemical species
1274	!------------------------------------------------------------------------------!
1275
1276	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1277
1278
1279	USE indices
1280
1281	USE kinds
1282
1283	USE surface_mod
1284
1285
1286	IMPLICIT NONE
1287
1288	CHARACTER (LEN=*) :: variable !<
1289	INTEGER(iwp) :: av !<
1290	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1291	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1292
1293	LOGICAL :: found !<
1294
1295	REAL(wp) :: fill_value !<
1296	REAL(sp), DIMENSION(nxl:nxr, nys:nyn, nzb_do:nzt_do) :: local_pf
1297
1298
1299	!-- local variables
1300	CHARACTER(len=16) :: spec_name
1301	INTEGER(iwp) :: i
1302	INTEGER(iwp) :: j
1303	INTEGER(iwp) :: k
1304	INTEGER(iwp) :: m !< running indices for surfaces
1305	INTEGER(iwp) :: l
1306	INTEGER(iwp) :: lsp !< running index for chem spcs
1307
1308
1309	found = .FALSE.
1310	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1311	RETURN
1312	ENDIF
1313
1314	spec_name = TRIM(variable(4:))
1315
1316	IF ( variable(1:3) == 'em_' ) THEN
1317
1318	local_pf = 0.0_wp
1319
1320	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1321	IF ( TRIM(spec_name) == TRIM(chem_species(lsp)%name) ) THEN
1322	!
1323	!-- no average for now
1324	DO m = 1, surf_usm_h%ns
1325	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1326	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1327	ENDDO
1328	DO m = 1, surf_lsm_h%ns
1329	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1330	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1331	ENDDO
1332	DO l = 0, 3
1333	DO m = 1, surf_usm_v(l)%ns
1334	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1335	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)
1336	ENDDO
1337	DO m = 1, surf_lsm_v(l)%ns
1338	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1339	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)
1340	ENDDO
1341	ENDDO
1342	found = .TRUE.
1343	ENDIF
1344	ENDDO
1345	ELSE
1346	DO lsp=1,nspec
1347	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name)) THEN
1348	!
1349	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1350	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM(variable) // &
1351	! TRIM(chem_species(lsp)%name)
1352	IF (av == 0) THEN
1353	DO i = nxl, nxr
1354	DO j = nys, nyn
1355	DO k = nzb_do, nzt_do
1356	local_pf(i,j,k) = MERGE( &
1357	chem_species(lsp)%conc(k,j,i), &
1358	REAL( fill_value, KIND = wp ), &
1359	BTEST( wall_flags_0(k,j,i), 0 ) )
1360	ENDDO
1361	ENDDO
1362	ENDDO
1363
1364	ELSE
1365	DO i = nxl, nxr
1366	DO j = nys, nyn
1367	DO k = nzb_do, nzt_do
1368	local_pf(i,j,k) = MERGE( &
1369	chem_species(lsp)%conc_av(k,j,i),&
1370	REAL( fill_value, KIND = wp ), &
1371	BTEST( wall_flags_0(k,j,i), 0 ) )
1372	ENDDO
1373	ENDDO
1374	ENDDO
1375	ENDIF
1376	found = .TRUE.
1377	ENDIF
1378	ENDDO
1379	ENDIF
1380
1381	RETURN
1382
1383	END SUBROUTINE chem_data_output_3d
1384	!
1385	!------------------------------------------------------------------------------!
1386	!
1387	! Description:
1388	! ------------
1389	!> Subroutine defining mask output variables for chemical species
1390	!------------------------------------------------------------------------------!
1391
1392	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf )
1393
1394	USE control_parameters
1395	USE indices
1396	USE kinds
1397	USE pegrid, &
1398	ONLY: myid, threads_per_task
1399	USE surface_mod, &
1400	ONLY: get_topography_top_index_ji
1401
1402	IMPLICIT NONE
1403
1404	CHARACTER(LEN=5) :: grid !< flag to distinquish between staggered grids
1405
1406	CHARACTER (LEN=*):: variable !<
1407	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1408	LOGICAL :: found !<
1409	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1410	local_pf !<
1411
1412
1413	!-- local variables.
1414	CHARACTER(len=16) :: spec_name
1415	INTEGER(iwp) :: lsp
1416	INTEGER(iwp) :: i !< grid index along x-direction
1417	INTEGER(iwp) :: j !< grid index along y-direction
1418	INTEGER(iwp) :: k !< grid index along z-direction
1419	INTEGER(iwp) :: topo_top_ind !< k index of highest horizontal surface
1420
1421	found = .TRUE.
1422	grid = 's'
1423
1424	spec_name = TRIM( variable(4:) )
1425
1426	DO lsp=1,nspec
1427	IF (TRIM(spec_name) == TRIM(chem_species(lsp)%name) ) THEN
1428	!
1429	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1430	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM(variable) // &
1431	! TRIM(chem_species(lsp)%name)
1432	IF (av == 0) THEN
1433	IF ( .NOT. mask_surface(mid) ) THEN
1434
1435	DO i = 1, mask_size_l(mid,1)
1436	DO j = 1, mask_size_l(mid,2)
1437	DO k = 1, mask_size(mid,3)
1438	local_pf(i,j,k) = chem_species(lsp)%conc( &
1439	mask_k(mid,k), &
1440	mask_j(mid,j), &
1441	mask_i(mid,i) )
1442	ENDDO
1443	ENDDO
1444	ENDDO
1445
1446	ELSE
1447	!
1448	!-- Terrain-following masked output
1449	DO i = 1, mask_size_l(mid,1)
1450	DO j = 1, mask_size_l(mid,2)
1451	!
1452	!-- Get k index of highest horizontal surface
1453	topo_top_ind = get_topography_top_index_ji( &
1454	mask_j(mid,j), &
1455	mask_i(mid,i), &
1456	grid )
1457	!
1458	!-- Save output array
1459	DO k = 1, mask_size_l(mid,3)
1460	local_pf(i,j,k) = chem_species(lsp)%conc( &
1461	MIN( topo_top_ind+mask_k(mid,k), &
1462	nzt+1 ), &
1463	mask_j(mid,j), &
1464	mask_i(mid,i) )
1465	ENDDO
1466	ENDDO
1467	ENDDO
1468
1469	ENDIF
1470	ELSE
1471	IF ( .NOT. mask_surface(mid) ) THEN
1472
1473	DO i = 1, mask_size_l(mid,1)
1474	DO j = 1, mask_size_l(mid,2)
1475	DO k = 1, mask_size_l(mid,3)
1476	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1477	mask_k(mid,k), &
1478	mask_j(mid,j), &
1479	mask_i(mid,i) )
1480	ENDDO
1481	ENDDO
1482	ENDDO
1483
1484	ELSE
1485	!
1486	!-- Terrain-following masked output
1487	DO i = 1, mask_size_l(mid,1)
1488	DO j = 1, mask_size_l(mid,2)
1489	!
1490	!-- Get k index of highest horizontal surface
1491	topo_top_ind = get_topography_top_index_ji( &
1492	mask_j(mid,j), &
1493	mask_i(mid,i), &
1494	grid )
1495	!
1496	!-- Save output array
1497	DO k = 1, mask_size_l(mid,3)
1498	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1499	MIN( topo_top_ind+mask_k(mid,k), &
1500	nzt+1 ), &
1501	mask_j(mid,j), &
1502	mask_i(mid,i) )
1503	ENDDO
1504	ENDDO
1505	ENDDO
1506
1507	ENDIF
1508
1509
1510	ENDIF
1511	found = .FALSE.
1512	ENDIF
1513	ENDDO
1514
1515	RETURN
1516
1517	END SUBROUTINE chem_data_output_mask
1518
1519	!
1520	!------------------------------------------------------------------------------!
1521	!
1522	! Description:
1523	! ------------
1524	!> Subroutine defining appropriate grid for netcdf variables.
1525	!> It is called out from subroutine netcdf.
1526	!------------------------------------------------------------------------------!
1527	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1528
1529	IMPLICIT NONE
1530
1531	CHARACTER (LEN=*), INTENT(IN) :: var !<
1532	LOGICAL, INTENT(OUT) :: found !<
1533	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1534	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1535	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1536
1537	found = .TRUE.
1538
1539	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1540	grid_x = 'x'
1541	grid_y = 'y'
1542	grid_z = 'zu'
1543	ELSE
1544	found = .FALSE.
1545	grid_x = 'none'
1546	grid_y = 'none'
1547	grid_z = 'none'
1548	ENDIF
1549
1550
1551	END SUBROUTINE chem_define_netcdf_grid
1552	!
1553	!------------------------------------------------------------------------------!
1554	!
1555	! Description:
1556	! ------------
1557	!> Subroutine defining header output for chemistry model
1558	!------------------------------------------------------------------------------!
1559	SUBROUTINE chem_header( io )
1560
1561	IMPLICIT NONE
1562
1563	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1564	INTEGER(iwp) :: lsp !< running index for chem spcs
1565	INTEGER(iwp) :: cs_fixed
1566	CHARACTER (LEN=80) :: docsflux_chr
1567	CHARACTER (LEN=80) :: docsinit_chr
1568
1569	!
1570	!-- Write chemistry model header
1571	WRITE( io, 1 )
1572
1573	!-- Gasphase reaction status
1574	IF ( chem_gasphase_on ) THEN
1575	WRITE( io, 2 )
1576	ELSE
1577	WRITE( io, 3 )
1578	ENDIF
1579
1580	!
1581	!-- Chemistry time-step
1582	WRITE ( io, 4 ) cs_time_step
1583
1584	!-- Emission mode info
1585	IF ( mode_emis == "DEFAULT" ) THEN
1586	WRITE( io, 5 )
1587	ELSEIF ( mode_emis == "PARAMETERIZED" ) THEN
1588	WRITE( io, 6 )
1589	ELSEIF ( mode_emis == "PRE-PROCESSED" ) THEN
1590	WRITE( io, 7 )
1591	ENDIF
1592
1593	!-- Photolysis scheme info
1594	IF ( photolysis_scheme == "simple" ) THEN
1595	WRITE( io, 8 )
1596	ELSEIF (photolysis_scheme == "constant" ) THEN
1597	WRITE( io, 9 )
1598	ENDIF
1599
1600	!-- Emission flux info
1601	lsp = 1
1602	docsflux_chr ='Chemical species for surface emission flux: '
1603	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1604	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1605	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1606	WRITE ( io, 10 ) docsflux_chr
1607	docsflux_chr = ' '
1608	ENDIF
1609	lsp = lsp + 1
1610	ENDDO
1611
1612	IF ( docsflux_chr /= '' ) THEN
1613	WRITE ( io, 10 ) docsflux_chr
1614	ENDIF
1615
1616
1617	!-- initializatoin of Surface and profile chemical species
1618
1619	lsp = 1
1620	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1621	DO WHILE ( cs_name(lsp) /= 'novalue' )
1622	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1623	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1624	WRITE ( io, 11 ) docsinit_chr
1625	docsinit_chr = ' '
1626	ENDIF
1627	lsp = lsp + 1
1628	ENDDO
1629
1630	IF ( docsinit_chr /= '' ) THEN
1631	WRITE ( io, 11 ) docsinit_chr
1632	ENDIF
1633
1634	!-- number of variable and fix chemical species and number of reactions
1635	cs_fixed = nspec - nvar
1636	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1637	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1638	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1639
1640
1641	1 FORMAT (//' Chemistry model information:'/ &
1642	' ----------------------------'/)
1643	2 FORMAT (' --> Chemical reactions are turned on')
1644	3 FORMAT (' --> Chemical reactions are turned off')
1645	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1646	5 FORMAT (' --> Emission mode = DEFAULT ')
1647	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1648	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1649	8 FORMAT (' --> Photolysis scheme used = simple ')
1650	9 FORMAT (' --> Photolysis scheme used = constant ')
1651	10 FORMAT (/' ',A)
1652	11 FORMAT (/' ',A)
1653	!
1654	!
1655	END SUBROUTINE chem_header
1656
1657	!
1658	!------------------------------------------------------------------------------!
1659	!
1660	! Description:
1661	! ------------
1662	!> Subroutine initializating chemistry_model_mod
1663	!------------------------------------------------------------------------------!
1664	SUBROUTINE chem_init
1665
1666	USE control_parameters, &
1667	ONLY: message_string, io_blocks, io_group, turbulent_inflow
1668	USE arrays_3d, &
1669	ONLY: mean_inflow_profiles
1670	USE pegrid
1671
1672	IMPLICIT NONE
1673	!-- local variables
1674	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1675	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1676	INTEGER(iwp) :: lsp !< running index for chem spcs
1677	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1678	!
1679	!-- NOPOINTER version not implemented yet
1680	! #if defined( __nopointer )
1681	! message_string = 'The chemistry module only runs with POINTER version'
1682	! CALL message( 'chemistry_model_mod', 'CM0001', 1, 2, 0, 6, 0 )
1683	! #endif
1684	!
1685	!-- Allocate memory for chemical species
1686	ALLOCATE( chem_species(nspec) )
1687	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1688	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1689	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1690	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1691	ALLOCATE( phot_frequen(nphot) )
1692	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1693	ALLOCATE( bc_cs_t_val(nspec) )
1694	!
1695	!-- Initialize arrays
1696	spec_conc_1 (:,:,:,:) = 0.0_wp
1697	spec_conc_2 (:,:,:,:) = 0.0_wp
1698	spec_conc_3 (:,:,:,:) = 0.0_wp
1699	spec_conc_av(:,:,:,:) = 0.0_wp
1700
1701
1702	DO lsp = 1, nspec
1703	chem_species(lsp)%name = spc_names(lsp)
1704
1705	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1706	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1707	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1708	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1709
1710	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1711	chem_species(lsp)%cssws_av = 0.0_wp
1712	!
1713	!-- The following block can be useful when emission module is not applied. &
1714	!-- if emission module is applied the following block will be overwritten.
1715	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1716	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1717	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1718	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1719	chem_species(lsp)%flux_s_cs = 0.0_wp
1720	chem_species(lsp)%flux_l_cs = 0.0_wp
1721	chem_species(lsp)%diss_s_cs = 0.0_wp
1722	chem_species(lsp)%diss_l_cs = 0.0_wp
1723	!
1724	!-- Allocate memory for initial concentration profiles
1725	!-- (concentration values come from namelist)
1726	!-- (@todo (FK): Because of this, chem_init is called in palm before
1727	!-- check_parameters, since conc_pr_init is used there.
1728	!-- We have to find another solution since chem_init should
1729	!-- eventually be called from init_3d_model!!)
1730	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1731	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1732
1733	ENDDO
1734
1735	!
1736	!-- Initial concentration of profiles is prescribed by parameters cs_profile
1737	!-- and cs_heights in the namelist &chemistry_parameters
1738	CALL chem_init_profiles
1739
1740
1741	!
1742	!-- Initialize model variables
1743
1744
1745	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
1746	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
1747
1748
1749	!-- First model run of a possible job queue.
1750	!-- Initial profiles of the variables must be computed.
1751	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
1752	CALL location_message( 'initializing with 1D chemistry model profiles', .FALSE. )
1753	!
1754	!-- Transfer initial profiles to the arrays of the 3D model
1755	DO lsp = 1, nspec
1756	DO i = nxlg, nxrg
1757	DO j = nysg, nyng
1758	DO lpr_lev = 1, nz + 1
1759	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
1760	ENDDO
1761	ENDDO
1762	ENDDO
1763	ENDDO
1764
1765	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
1766	THEN
1767	CALL location_message( 'initializing with constant chemistry profiles', .FALSE. )
1768
1769	DO lsp = 1, nspec
1770	DO i = nxlg, nxrg
1771	DO j = nysg, nyng
1772	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
1773	ENDDO
1774	ENDDO
1775	ENDDO
1776
1777	ENDIF
1778
1779	!
1780	!-- If required, change the surface chem spcs at the start of the 3D run
1781	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
1782	DO lsp = 1, nspec
1783	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
1784	cs_surface_initial_change(lsp)
1785	ENDDO
1786	ENDIF
1787	!
1788	!-- Initiale old and new time levels.
1789	DO lsp = 1, nvar
1790	chem_species(lsp)%tconc_m = 0.0_wp
1791	chem_species(lsp)%conc_p = chem_species(lsp)%conc
1792	ENDDO
1793
1794	ENDIF
1795
1796
1797
1798	!--- new code add above this line
1799	DO lsp = 1, nphot
1800	phot_frequen(lsp)%name = phot_names(lsp)
1801	!
1802	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1803	! IF( myid == 0 ) THEN
1804	! WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM(phot_names(lsp))
1805	! ENDIF
1806	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
1807	ENDDO
1808
1809	RETURN
1810
1811	END SUBROUTINE chem_init
1812
1813	!
1814	!------------------------------------------------------------------------------!
1815	!
1816	! Description:
1817	! ------------
1818	!> Subroutine defining initial vertical profiles of chemical species (given by
1819	!> namelist parameters chem_profiles and chem_heights) --> which should work
1820	!> analogue to parameters u_profile, v_profile and uv_heights)
1821	!------------------------------------------------------------------------------!
1822	SUBROUTINE chem_init_profiles !< SUBROUTINE is called from chem_init in case of
1823	!< TRIM( initializing_actions ) /= 'read_restart_data'
1824	!< We still need to see what has to be done in case of restart run
1825	USE chem_modules
1826
1827	IMPLICIT NONE
1828
1829	!-- Local variables
1830	INTEGER :: lsp !< running index for number of species in derived data type species_def
1831	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
1832	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
1833	INTEGER :: npr_lev !< the next available profile lev
1834
1835	!-----------------
1836	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
1837	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
1838	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
1839	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
1840	!-- "cs_surface".
1841	!
1842	IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
1843	lsp_usr = 1
1844	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
1845	DO lsp = 1, nspec !
1846	!-- create initial profile (conc_pr_init) for each chemical species
1847	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
1848	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
1849	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
1850	DO lpr_lev = 0, nzt+1
1851	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
1852	ENDDO
1853	ELSE
1854	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
1855	message_string = 'The surface value of cs_heights must be 0.0'
1856	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
1857	ENDIF
1858
1859	use_prescribed_profile_data = .TRUE.
1860
1861	npr_lev = 1
1862	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
1863	DO lpr_lev = 1, nz+1
1864	IF ( npr_lev < 100 ) THEN
1865	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
1866	npr_lev = npr_lev + 1
1867	IF ( npr_lev == 100 ) THEN
1868	message_string = 'number of chem spcs exceeding the limit'
1869	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
1870	EXIT
1871	ENDIF
1872	ENDDO
1873	ENDIF
1874	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr, npr_lev + 1) /= 9999999.9_wp ) THEN
1875	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
1876	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
1877	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
1878	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
1879	ELSE
1880	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
1881	ENDIF
1882	ENDDO
1883	ENDIF
1884	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
1885	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
1886	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
1887	ENDIF
1888	ENDDO
1889	lsp_usr = lsp_usr + 1
1890	ENDDO
1891	ENDIF
1892
1893	END SUBROUTINE chem_init_profiles
1894	!
1895	!------------------------------------------------------------------------------!
1896	!
1897	! Description:
1898	! ------------
1899	!> Subroutine to integrate chemical species in the given chemical mechanism
1900	!------------------------------------------------------------------------------!
1901
1902	SUBROUTINE chem_integrate_ij( i, j )
1903
1904	USE cpulog, &
1905	ONLY: cpu_log, log_point
1906	USE statistics, &
1907	ONLY: weight_pres
1908	USE control_parameters, &
1909	ONLY: dt_3d, intermediate_timestep_count, simulated_time
1910
1911	IMPLICIT NONE
1912	INTEGER,INTENT(IN) :: i
1913	INTEGER,INTENT(IN) :: j
1914
1915	!-- local variables
1916	INTEGER(iwp) :: lsp !< running index for chem spcs.
1917	INTEGER(iwp) :: lph !< running index for photolysis frequencies
1918	INTEGER :: k
1919	INTEGER :: m
1920	INTEGER :: istatf
1921	INTEGER, DIMENSION(20) :: istatus
1922	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
1923	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
1924	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
1925	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
1926	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
1927	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
1928	!< molecules cm^{-3} and ppm
1929
1930	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
1931	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
1932
1933	REAL(wp) :: conv !< conversion factor
1934	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
1935	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
1936	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
1937	REAL(wp), PARAMETER :: pref_i = 1._wp / 100000.0_wp !< inverse reference pressure (1/Pa)
1938	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
1939	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
1940	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^{-3}
1941	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
1942
1943	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
1944
1945
1946	REAL(kind=wp) :: dt_chem
1947
1948	CALL cpu_log( log_point(80), '[chem_integrate_ij]', 'start' )
1949	!< set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
1950	IF (chem_gasphase_on) THEN
1951	nacc = 0
1952	nrej = 0
1953
1954	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
1955	!
1956	!-- ppm to molecules/cm**3
1957	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp * hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
1958	conv = ppm2fr * xna / vmolcm
1959	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
1960	tmp_fact_i = 1.0_wp/tmp_fact
1961
1962	IF ( humidity ) THEN
1963	IF ( bulk_cloud_model ) THEN
1964	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * xm_air/xm_h2o * tmp_fact(:)
1965	ELSE
1966	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * tmp_fact(:)
1967	ENDIF
1968	ELSE
1969	tmp_qvap(:) = 0.01 * tmp_fact(:) !< Constant value for q if water vapor is not computed
1970	ENDIF
1971
1972	DO lsp = 1,nspec
1973	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
1974	ENDDO
1975
1976	DO lph = 1,nphot
1977	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
1978	ENDDO
1979	!
1980	!-- todo: remove (kanani)
1981	! IF(myid == 0 .AND. chem_debug0 ) THEN
1982	! IF (i == 10 .AND. j == 10) WRITE(0,*) 'begin chemics step ',dt_3d
1983	! ENDIF
1984
1985	!-- Compute length of time step
1986	IF ( call_chem_at_all_substeps ) THEN
1987	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
1988	ELSE
1989	dt_chem = dt_3d
1990	ENDIF
1991
1992	cs_time_step = dt_chem
1993
1994	CALL cpu_log( log_point(81), '{chem_gasphase_integrate}', 'start' )
1995
1996	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
1997	IF( simulated_time <= 2*dt_3d) THEN
1998	rcntrl_local = 0
1999	!
2000	!-- todo: remove (kanani)
2001	! WRITE(9,'(a,2f10.3)') 'USE Default rcntrl in the first steps ',simulated_time,dt_3d
2002	ELSE
2003	rcntrl_local = rcntrl
2004	ENDIF
2005	ELSE
2006	rcntrl_local = 0
2007	END IF
2008
2009	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2010	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2011
2012	CALL cpu_log( log_point(81), '{chem_gasphase_integrate}', 'stop' )
2013
2014	DO lsp = 1,nspec
2015	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2016	ENDDO
2017
2018
2019	ENDIF
2020	CALL cpu_log( log_point(80), '[chem_integrate_ij]', 'stop' )
2021
2022	RETURN
2023	END SUBROUTINE chem_integrate_ij
2024	!
2025	!------------------------------------------------------------------------------!
2026	!
2027	! Description:
2028	! ------------
2029	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2030	!------------------------------------------------------------------------------!
2031	SUBROUTINE chem_parin
2032
2033	USE chem_modules
2034	USE control_parameters
2035
2036	USE kinds
2037	USE pegrid
2038	USE statistics
2039
2040	IMPLICIT NONE
2041
2042	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2043	CHARACTER (LEN=3) :: cs_prefix
2044
2045	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2046	INTEGER(iwp) :: i !<
2047	INTEGER(iwp) :: j !<
2048	INTEGER(iwp) :: max_pr_cs_tmp !<
2049
2050
2051	NAMELIST /chemistry_parameters/ bc_cs_b, &
2052	bc_cs_t, &
2053	call_chem_at_all_substeps, &
2054	chem_debug0, &
2055	chem_debug1, &
2056	chem_debug2, &
2057	chem_gasphase_on, &
2058	cs_heights, &
2059	cs_name, &
2060	cs_profile, &
2061	cs_surface, &
2062	decycle_chem_lr, &
2063	decycle_chem_ns, &
2064	decycle_method, &
2065	do_depo, &
2066	emiss_factor_main, &
2067	emiss_factor_side, &
2068	icntrl, &
2069	main_street_id, &
2070	max_street_id, &
2071	my_steps, &
2072	nest_chemistry, &
2073	rcntrl, &
2074	side_street_id, &
2075	photolysis_scheme, &
2076	wall_csflux, &
2077	cs_vertical_gradient, &
2078	top_csflux, &
2079	surface_csflux, &
2080	surface_csflux_name, &
2081	cs_surface_initial_change, &
2082	cs_vertical_gradient_level, &
2083	! namelist parameters for emissions
2084	mode_emis, &
2085	time_fac_type, &
2086	daytype_mdh, &
2087	do_emis
2088
2089	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2090	!-- so this way we could prescribe a specific flux value for each species
2091	!> chemistry_parameters for initial profiles
2092	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2093	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2094	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2095	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2096	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2097	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2098
2099	!
2100	!-- Read chem namelist
2101
2102	INTEGER :: ier
2103	CHARACTER(LEN=64) :: text
2104	CHARACTER(LEN=8) :: solver_type
2105
2106	icntrl = 0
2107	rcntrl = 0.0_wp
2108	my_steps = 0.0_wp
2109	photolysis_scheme = 'simple'
2110	atol = 1.0_wp
2111	rtol = 0.01_wp
2112	!
2113	!-- Try to find chemistry package
2114	REWIND ( 11 )
2115	line = ' '
2116	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2117	READ ( 11, '(A)', END=20 ) line
2118	ENDDO
2119	BACKSPACE ( 11 )
2120	!
2121	!-- Read chemistry namelist
2122	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2123	!
2124	!-- Enable chemistry model
2125	air_chemistry = .TRUE.
2126	GOTO 20
2127
2128	10 BACKSPACE( 11 )
2129	READ( 11 , '(A)') line
2130	CALL parin_fail_message( 'chemistry_parameters', line )
2131
2132	20 CONTINUE
2133
2134	!
2135	!-- check for emission mode for chem species
2136	IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2137	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2138	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2139	ENDIF
2140
2141	t_steps = my_steps
2142
2143	!-- Determine the number of user-defined profiles and append them to the
2144	!-- standard data output (data_output_pr)
2145	max_pr_cs_tmp = 0
2146	i = 1
2147
2148	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2149	IF ( TRIM( data_output_pr(i)(1:3)) == 'kc_' ) THEN
2150	max_pr_cs_tmp = max_pr_cs_tmp+1
2151	ENDIF
2152	i = i +1
2153	ENDDO
2154
2155	IF ( max_pr_cs_tmp > 0 ) THEN
2156	cs_pr_namelist_found = .TRUE.
2157	max_pr_cs = max_pr_cs_tmp
2158	ENDIF
2159
2160	! Set Solver Type
2161	IF(icntrl(3) == 0) THEN
2162	solver_type = 'rodas3' !Default
2163	ELSE IF(icntrl(3) == 1) THEN
2164	solver_type = 'ros2'
2165	ELSE IF(icntrl(3) == 2) THEN
2166	solver_type = 'ros3'
2167	ELSE IF(icntrl(3) == 3) THEN
2168	solver_type = 'ro4'
2169	ELSE IF(icntrl(3) == 4) THEN
2170	solver_type = 'rodas3'
2171	ELSE IF(icntrl(3) == 5) THEN
2172	solver_type = 'rodas4'
2173	ELSE IF(icntrl(3) == 6) THEN
2174	solver_type = 'Rang3'
2175	ELSE
2176	message_string = 'illegal solver type'
2177	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2178	END IF
2179
2180	!
2181	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2182	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM(solver_type)
2183	!kk Has to be changed to right calling sequence
2184	!kk CALL location_message( TRIM(text), .FALSE. )
2185	! IF(myid == 0) THEN
2186	! write(9,*) ' '
2187	! write(9,*) 'kpp setup '
2188	! write(9,*) ' '
2189	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM(solver_type)
2190	! write(9,*) ' '
2191	! write(9,*) ' Hstart = ',rcntrl(3)
2192	! write(9,*) ' FacMin = ',rcntrl(4)
2193	! write(9,*) ' FacMax = ',rcntrl(5)
2194	! write(9,*) ' '
2195	! IF(vl_dim > 1) THEN
2196	! write(9,*) ' Vector mode vektor length = ',vl_dim
2197	! ELSE
2198	! write(9,*) ' Scalar mode'
2199	! ENDIF
2200	! write(9,*) ' '
2201	! END IF
2202
2203	RETURN
2204
2205	END SUBROUTINE chem_parin
2206
2207	!
2208	!------------------------------------------------------------------------------!
2209	!
2210	! Description:
2211	! ------------
2212	!> Subroutine calculating prognostic equations for chemical species
2213	!> (vector-optimized).
2214	!> Routine is called separately for each chemical species over a loop from
2215	!> prognostic_equations.
2216	!------------------------------------------------------------------------------!
2217	SUBROUTINE chem_prognostic_equations( cs_scalar_p, cs_scalar, tcs_scalar_m, &
2218	pr_init_cs, ilsp )
2219
2220	USE advec_s_pw_mod, &
2221	ONLY: advec_s_pw
2222	USE advec_s_up_mod, &
2223	ONLY: advec_s_up
2224	USE advec_ws, &
2225	ONLY: advec_s_ws
2226	USE diffusion_s_mod, &
2227	ONLY: diffusion_s
2228	USE indices, &
2229	ONLY: nxl, nxr, nyn, nys, wall_flags_0
2230	USE pegrid
2231	USE surface_mod, &
2232	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, &
2233	surf_usm_v
2234
2235	IMPLICIT NONE
2236
2237	INTEGER :: i !< running index
2238	INTEGER :: j !< running index
2239	INTEGER :: k !< running index
2240
2241	INTEGER(iwp),INTENT(IN) :: ilsp !<
2242
2243	REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !<
2244
2245	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar !<
2246	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p !<
2247	REAL(wp), DIMENSION(:,:,:), POINTER :: tcs_scalar_m !<
2248
2249
2250	!
2251	!-- Tendency terms for chemical species
2252	tend = 0.0_wp
2253	!
2254	!-- Advection terms
2255	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2256	IF ( ws_scheme_sca ) THEN
2257	CALL advec_s_ws( cs_scalar, 'kc' )
2258	ELSE
2259	CALL advec_s_pw( cs_scalar )
2260	ENDIF
2261	ELSE
2262	CALL advec_s_up( cs_scalar )
2263	ENDIF
2264	!
2265	!-- Diffusion terms (the last three arguments are zero)
2266	CALL diffusion_s( cs_scalar, &
2267	surf_def_h(0)%cssws(ilsp,:), &
2268	surf_def_h(1)%cssws(ilsp,:), &
2269	surf_def_h(2)%cssws(ilsp,:), &
2270	surf_lsm_h%cssws(ilsp,:), &
2271	surf_usm_h%cssws(ilsp,:), &
2272	surf_def_v(0)%cssws(ilsp,:), &
2273	surf_def_v(1)%cssws(ilsp,:), &
2274	surf_def_v(2)%cssws(ilsp,:), &
2275	surf_def_v(3)%cssws(ilsp,:), &
2276	surf_lsm_v(0)%cssws(ilsp,:), &
2277	surf_lsm_v(1)%cssws(ilsp,:), &
2278	surf_lsm_v(2)%cssws(ilsp,:), &
2279	surf_lsm_v(3)%cssws(ilsp,:), &
2280	surf_usm_v(0)%cssws(ilsp,:), &
2281	surf_usm_v(1)%cssws(ilsp,:), &
2282	surf_usm_v(2)%cssws(ilsp,:), &
2283	surf_usm_v(3)%cssws(ilsp,:) )
2284	!
2285	!-- Prognostic equation for chemical species
2286	DO i = nxl, nxr
2287	DO j = nys, nyn
2288	DO k = nzb+1, nzt
2289	cs_scalar_p(k,j,i) = cs_scalar(k,j,i) &
2290	+ ( dt_3d * &
2291	( tsc(2) * tend(k,j,i) &
2292	+ tsc(3) * tcs_scalar_m(k,j,i) &
2293	) &
2294	- tsc(5) * rdf_sc(k) &
2295	* ( cs_scalar(k,j,i) - pr_init_cs(k) ) &
2296	) &
2297	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
2298
2299	IF ( cs_scalar_p(k,j,i) < 0.0_wp ) cs_scalar_p(k,j,i) = 0.1_wp * cs_scalar(k,j,i)
2300	ENDDO
2301	ENDDO
2302	ENDDO
2303	!
2304	!-- Calculate tendencies for the next Runge-Kutta step
2305	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2306	IF ( intermediate_timestep_count == 1 ) THEN
2307	DO i = nxl, nxr
2308	DO j = nys, nyn
2309	DO k = nzb+1, nzt
2310	tcs_scalar_m(k,j,i) = tend(k,j,i)
2311	ENDDO
2312	ENDDO
2313	ENDDO
2314	ELSEIF ( intermediate_timestep_count < &
2315	intermediate_timestep_count_max ) THEN
2316	DO i = nxl, nxr
2317	DO j = nys, nyn
2318	DO k = nzb+1, nzt
2319	tcs_scalar_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2320	+ 5.3125_wp * tcs_scalar_m(k,j,i)
2321	ENDDO
2322	ENDDO
2323	ENDDO
2324	ENDIF
2325	ENDIF
2326
2327	END SUBROUTINE chem_prognostic_equations
2328
2329	!------------------------------------------------------------------------------!
2330	!
2331	! Description:
2332	! ------------
2333	!> Subroutine calculating prognostic equations for chemical species
2334	!> (cache-optimized).
2335	!> Routine is called separately for each chemical species over a loop from
2336	!> prognostic_equations.
2337	!------------------------------------------------------------------------------!
2338	SUBROUTINE chem_prognostic_equations_ij( cs_scalar_p, cs_scalar, tcs_scalar_m, pr_init_cs, &
2339	i, j, i_omp_start, tn, ilsp, flux_s_cs, diss_s_cs, &
2340	flux_l_cs, diss_l_cs )
2341	USE pegrid
2342	USE advec_ws, &
2343	ONLY: advec_s_ws
2344	USE advec_s_pw_mod, &
2345	ONLY: advec_s_pw
2346	USE advec_s_up_mod, &
2347	ONLY: advec_s_up
2348	USE diffusion_s_mod, &
2349	ONLY: diffusion_s
2350	USE indices, &
2351	ONLY: wall_flags_0
2352	USE surface_mod, &
2353	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
2354
2355
2356	IMPLICIT NONE
2357
2358	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_scalar_p, cs_scalar, tcs_scalar_m
2359
2360	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn, ilsp
2361	REAL(wp), DIMENSION(nzb+1:nzt, 0:threads_per_task-1) :: flux_s_cs !<
2362	REAL(wp), DIMENSION(nzb+1:nzt, 0:threads_per_task-1) :: diss_s_cs !<
2363	REAL(wp), DIMENSION(nzb+1:nzt, nys:nyn, 0:threads_per_task-1) :: flux_l_cs !<
2364	REAL(wp), DIMENSION(nzb+1:nzt, nys:nyn, 0:threads_per_task-1) :: diss_l_cs !<
2365	REAL(wp), DIMENSION(0:nz+1) :: pr_init_cs !<
2366
2367	!
2368	!-- local variables
2369
2370	INTEGER :: k
2371	!
2372	!-- Tendency-terms for chem spcs.
2373	tend(:,j,i) = 0.0_wp
2374	!
2375	!-- Advection terms
2376	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2377	IF ( ws_scheme_sca ) THEN
2378	CALL advec_s_ws( i, j, cs_scalar, 'kc', flux_s_cs, diss_s_cs, &
2379	flux_l_cs, diss_l_cs, i_omp_start, tn )
2380	ELSE
2381	CALL advec_s_pw( i, j, cs_scalar )
2382	ENDIF
2383	ELSE
2384	CALL advec_s_up( i, j, cs_scalar )
2385	ENDIF
2386
2387	!
2388
2389	!-- Diffusion terms (the last three arguments are zero)
2390
2391	CALL diffusion_s( i, j, cs_scalar, &
2392	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2393	surf_def_h(2)%cssws(ilsp,:), &
2394	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2395	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2396	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2397	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2398	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2399	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2400	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2401
2402	!
2403	!-- Prognostic equation for chem spcs
2404	DO k = nzb+1, nzt
2405	cs_scalar_p(k,j,i) = cs_scalar(k,j,i) + ( dt_3d * &
2406	( tsc(2) * tend(k,j,i) + &
2407	tsc(3) * tcs_scalar_m(k,j,i) ) &
2408	- tsc(5) * rdf_sc(k) &
2409	* ( cs_scalar(k,j,i) - pr_init_cs(k) ) &
2410	) &
2411	* MERGE( 1.0_wp, 0.0_wp, &
2412	BTEST( wall_flags_0(k,j,i), 0 ) &
2413	)
2414
2415	IF ( cs_scalar_p(k,j,i) < 0.0_wp ) cs_scalar_p(k,j,i) = 0.1_wp * cs_scalar(k,j,i) !FKS6
2416	ENDDO
2417
2418	!
2419	!-- Calculate tendencies for the next Runge-Kutta step
2420	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2421	IF ( intermediate_timestep_count == 1 ) THEN
2422	DO k = nzb+1, nzt
2423	tcs_scalar_m(k,j,i) = tend(k,j,i)
2424	ENDDO
2425	ELSEIF ( intermediate_timestep_count < &
2426	intermediate_timestep_count_max ) THEN
2427	DO k = nzb+1, nzt
2428	tcs_scalar_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2429	5.3125_wp * tcs_scalar_m(k,j,i)
2430	ENDDO
2431	ENDIF
2432	ENDIF
2433
2434	END SUBROUTINE chem_prognostic_equations_ij
2435
2436	!
2437	!------------------------------------------------------------------------------!
2438	!
2439	! Description:
2440	! ------------
2441	!> Subroutine to read restart data of chemical species
2442	!------------------------------------------------------------------------------!
2443
2444	SUBROUTINE chem_rrd_local( i, k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2445	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2446	nys_on_file, tmp_3d, found )
2447
2448	USE control_parameters
2449
2450	USE indices
2451
2452	USE pegrid
2453
2454	IMPLICIT NONE
2455
2456	CHARACTER (LEN=20) :: spc_name_av !<
2457
2458	INTEGER(iwp) :: i, lsp !<
2459	INTEGER(iwp) :: k !<
2460	INTEGER(iwp) :: nxlc !<
2461	INTEGER(iwp) :: nxlf !<
2462	INTEGER(iwp) :: nxl_on_file !<
2463	INTEGER(iwp) :: nxrc !<
2464	INTEGER(iwp) :: nxrf !<
2465	INTEGER(iwp) :: nxr_on_file !<
2466	INTEGER(iwp) :: nync !<
2467	INTEGER(iwp) :: nynf !<
2468	INTEGER(iwp) :: nyn_on_file !<
2469	INTEGER(iwp) :: nysc !<
2470	INTEGER(iwp) :: nysf !<
2471	INTEGER(iwp) :: nys_on_file !<
2472
2473	LOGICAL, INTENT(OUT) :: found
2474
2475	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
2476
2477
2478	found = .FALSE.
2479
2480
2481	IF ( ALLOCATED(chem_species) ) THEN
2482
2483	DO lsp = 1, nspec
2484
2485	!< for time-averaged chemical conc.
2486	spc_name_av = TRIM(chem_species(lsp)%name)//'_av'
2487
2488	IF ( restart_string(1:length) == TRIM(chem_species(lsp)%name) ) &
2489	THEN
2490	!< read data into tmp_3d
2491	IF ( k == 1 ) READ ( 13 ) tmp_3d
2492	!< fill ..%conc in the restart run
2493	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
2494	nxlc-nbgp:nxrc+nbgp) = &
2495	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2496	found = .TRUE.
2497	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
2498	IF ( k == 1 ) READ ( 13 ) tmp_3d
2499	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
2500	nxlc-nbgp:nxrc+nbgp) = &
2501	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2502	found = .TRUE.
2503	ENDIF
2504
2505	ENDDO
2506
2507	ENDIF
2508
2509
2510	END SUBROUTINE chem_rrd_local
2511	!
2512	!-------------------------------------------------------------------------------!
2513	!> Description:
2514	!> Calculation of horizontally averaged profiles
2515	!> This routine is called for every statistic region (sr) defined by the user,
2516	!> but at least for the region "total domain" (sr=0).
2517	!> quantities.
2518	!------------------------------------------------------------------------------!
2519	SUBROUTINE chem_statistics( mode, sr, tn )
2520
2521
2522	USE arrays_3d
2523	USE indices
2524	USE kinds
2525	USE pegrid
2526	USE statistics
2527
2528	USE user
2529
2530	IMPLICIT NONE
2531
2532	CHARACTER (LEN=*) :: mode !<
2533
2534	INTEGER(iwp) :: i !< running index on x-axis
2535	INTEGER(iwp) :: j !< running index on y-axis
2536	INTEGER(iwp) :: k !< vertical index counter
2537	INTEGER(iwp) :: sr !< statistical region
2538	INTEGER(iwp) :: tn !< thread number
2539	INTEGER(iwp) :: n !<
2540	INTEGER(iwp) :: m !<
2541	INTEGER(iwp) :: lpr !< running index chem spcs
2542	! REAL(wp), &
2543	! DIMENSION(dots_num_palm+1:dots_max) :: &
2544	! ts_value_l !<
2545
2546	IF ( mode == 'profiles' ) THEN
2547	!
2548	!-- Sample on how to calculate horizontally averaged profiles of user-
2549	!-- defined quantities. Each quantity is identified by the index
2550	!-- "pr_palm+#" where "#" is an integer starting from 1. These
2551	!-- user-profile-numbers must also be assigned to the respective strings
2552	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
2553	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
2554	! wpt), dim-4 = statistical region.
2555
2556	!$OMP DO
2557	DO i = nxl, nxr
2558	DO j = nys, nyn
2559	DO k = nzb, nzt+1
2560	DO lpr = 1, cs_pr_count
2561
2562	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
2563	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
2564	rmask(j,i,sr) * &
2565	MERGE( 1.0_wp, 0.0_wp, &
2566	BTEST( wall_flags_0(k,j,i), 22 ) )
2567	ENDDO
2568	ENDDO
2569	ENDDO
2570	ENDDO
2571	ELSEIF ( mode == 'time_series' ) THEN
2572	CALL location_message( 'Time series not calculated for chemistry', .TRUE. )
2573	ENDIF
2574
2575	END SUBROUTINE chem_statistics
2576
2577	!
2578	!------------------------------------------------------------------------------!
2579	!
2580	! Description:
2581	! ------------
2582	!> Subroutine for swapping of timelevels for chemical species
2583	!> called out from subroutine swap_timelevel
2584	!------------------------------------------------------------------------------!
2585
2586	SUBROUTINE chem_swap_timelevel( level )
2587
2588	IMPLICIT NONE
2589
2590	INTEGER(iwp), INTENT(IN) :: level
2591	!
2592	!-- local variables
2593	INTEGER(iwp) :: lsp
2594
2595
2596	IF ( level == 0 ) THEN
2597	DO lsp=1, nvar
2598	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2599	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2600	ENDDO
2601	ELSE
2602	DO lsp=1, nvar
2603	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2604	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2605	ENDDO
2606	ENDIF
2607
2608	RETURN
2609	END SUBROUTINE chem_swap_timelevel
2610	!
2611	!------------------------------------------------------------------------------!
2612	!
2613	! Description:
2614	! ------------
2615	!> Subroutine to write restart data for chemistry model
2616	!------------------------------------------------------------------------------!
2617	SUBROUTINE chem_wrd_local
2618
2619	IMPLICIT NONE
2620
2621	INTEGER(iwp) :: lsp !<
2622
2623	DO lsp = 1, nspec
2624	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
2625	WRITE ( 14 ) chem_species(lsp)%conc
2626	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
2627	WRITE ( 14 ) chem_species(lsp)%conc_av
2628	ENDDO
2629
2630	END SUBROUTINE chem_wrd_local
2631
2632
2633
2634	!-------------------------------------------------------------------------------!
2635	!
2636	! Description:
2637	! ------------
2638	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
2639	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
2640	!> considered. The deposition of particles is derived following Zhang et al.,
2641	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
2642	!>
2643	!> @TODO: Consider deposition on vertical surfaces
2644	!> @TODO: Consider overlaying horizontal surfaces
2645	!> @TODO: Consider resolved vegetation
2646	!> @TODO: Check error messages
2647	!-------------------------------------------------------------------------------!
2648
2649	SUBROUTINE chem_depo( i, j )
2650
2651	USE control_parameters, &
2652	ONLY: dt_3d, intermediate_timestep_count, latitude
2653
2654	USE arrays_3d, &
2655	ONLY: dzw, rho_air_zw
2656
2657	USE date_and_time_mod, &
2658	ONLY: day_of_year
2659
2660	USE surface_mod, &
2661	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
2662	surf_type, surf_usm_h
2663
2664	USE radiation_model_mod, &
2665	ONLY: zenith
2666
2667
2668
2669	IMPLICIT NONE
2670
2671	INTEGER(iwp), INTENT(IN) :: i
2672	INTEGER(iwp), INTENT(IN) :: j
2673
2674	INTEGER(iwp) :: k !< matching k to surface m at i,j
2675	INTEGER(iwp) :: lsp !< running index for chem spcs.
2676	INTEGER(iwp) :: lu !< running index for landuse classes
2677	INTEGER(iwp) :: lu_palm !< index of PALM LSM vegetation_type at current surface element
2678	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
2679	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
2680	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
2681	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
2682	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
2683	INTEGER(iwp) :: lu_dep !< matching DEPAC LU to lu_palm
2684	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
2685	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
2686	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
2687	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
2688	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
2689	INTEGER(iwp) :: m !< index for horizontal surfaces
2690
2691	INTEGER(iwp) :: pspec !< running index
2692	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
2693
2694	!
2695	!-- Vegetation !<Match to DEPAC
2696	INTEGER(iwp) :: ind_lu_user = 0 !< --> ERROR
2697	INTEGER(iwp) :: ind_lu_b_soil = 1 !< --> ilu_desert
2698	INTEGER(iwp) :: ind_lu_mixed_crops = 2 !< --> ilu_arable
2699	INTEGER(iwp) :: ind_lu_s_grass = 3 !< --> ilu_grass
2700	INTEGER(iwp) :: ind_lu_ev_needle_trees = 4 !< --> ilu_coniferous_forest
2701	INTEGER(iwp) :: ind_lu_de_needle_trees = 5 !< --> ilu_coniferous_forest
2702	INTEGER(iwp) :: ind_lu_ev_broad_trees = 6 !< --> ilu_tropical_forest
2703	INTEGER(iwp) :: ind_lu_de_broad_trees = 7 !< --> ilu_deciduous_forest
2704	INTEGER(iwp) :: ind_lu_t_grass = 8 !< --> ilu_grass
2705	INTEGER(iwp) :: ind_lu_desert = 9 !< --> ilu_desert
2706	INTEGER(iwp) :: ind_lu_tundra = 10 !< --> ilu_other
2707	INTEGER(iwp) :: ind_lu_irr_crops = 11 !< --> ilu_arable
2708	INTEGER(iwp) :: ind_lu_semidesert = 12 !< --> ilu_other
2709	INTEGER(iwp) :: ind_lu_ice = 13 !< --> ilu_ice
2710	INTEGER(iwp) :: ind_lu_marsh = 14 !< --> ilu_other
2711	INTEGER(iwp) :: ind_lu_ev_shrubs = 15 !< --> ilu_mediterrean_scrub
2712	INTEGER(iwp) :: ind_lu_de_shrubs = 16 !< --> ilu_mediterrean_scrub
2713	INTEGER(iwp) :: ind_lu_mixed_forest = 17 !< --> ilu_coniferous_forest (ave(decid+conif))
2714	INTEGER(iwp) :: ind_lu_intrup_forest = 18 !< --> ilu_other (ave(other+decid))
2715
2716	!
2717	!-- Water
2718	INTEGER(iwp) :: ind_luw_user = 0 !< --> ERROR
2719	INTEGER(iwp) :: ind_luw_lake = 1 !< --> ilu_water_inland
2720	INTEGER(iwp) :: ind_luw_river = 2 !< --> ilu_water_inland
2721	INTEGER(iwp) :: ind_luw_ocean = 3 !< --> ilu_water_sea
2722	INTEGER(iwp) :: ind_luw_pond = 4 !< --> ilu_water_inland
2723	INTEGER(iwp) :: ind_luw_fountain = 5 !< --> ilu_water_inland
2724
2725	!
2726	!-- Pavement
2727	INTEGER(iwp) :: ind_lup_user = 0 !< --> ERROR
2728	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< --> ilu_desert
2729	INTEGER(iwp) :: ind_lup_asph = 2 !< --> ilu_desert
2730	INTEGER(iwp) :: ind_lup_conc = 3 !< --> ilu_desert
2731	INTEGER(iwp) :: ind_lup_sett = 4 !< --> ilu_desert
2732	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< --> ilu_desert
2733	INTEGER(iwp) :: ind_lup_cobblest = 6 !< --> ilu_desert
2734	INTEGER(iwp) :: ind_lup_metal = 7 !< --> ilu_desert
2735	INTEGER(iwp) :: ind_lup_wood = 8 !< --> ilu_desert
2736	INTEGER(iwp) :: ind_lup_gravel = 9 !< --> ilu_desert
2737	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< --> ilu_desert
2738	INTEGER(iwp) :: ind_lup_pebblest = 11 !< --> ilu_desert
2739	INTEGER(iwp) :: ind_lup_woodchips = 12 !< --> ilu_desert
2740	INTEGER(iwp) :: ind_lup_tartan = 13 !< --> ilu_desert
2741	INTEGER(iwp) :: ind_lup_art_turf = 14 !< --> ilu_desert
2742	INTEGER(iwp) :: ind_lup_clay = 15 !< --> ilu_desert
2743
2744
2745	!
2746	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
2747	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
2748	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
2749	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
2750
2751	INTEGER(iwp) :: part_type
2752
2753	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
2754
2755	REAL(wp) :: dt_chem
2756	REAL(wp) :: dh
2757	REAL(wp) :: inv_dh
2758	REAL(wp) :: dt_dh
2759
2760	REAL(wp) :: dens !< density at layer k at i,j
2761	REAL(wp) :: r_aero_lu !< aerodynamic resistance (s/m) at current surface element
2762	REAL(wp) :: ustar_lu !< ustar at current surface element
2763	REAL(wp) :: z0h_lu !< roughness length for heat at current surface element
2764	REAL(wp) :: glrad !< rad_sw_in at current surface element
2765	REAL(wp) :: ppm_to_ugm3 !< conversion factor
2766	REAL(wp) :: relh !< relative humidity at current surface element
2767	REAL(wp) :: lai !< leaf area index at current surface element
2768	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
2769
2770	REAL(wp) :: slinnfac
2771	REAL(wp) :: visc !< Viscosity
2772	REAL(wp) :: vs !< Sedimentation velocity
2773	REAL(wp) :: vd_lu !< deposition velocity (m/s)
2774	REAL(wp) :: Rs !< Sedimentaion resistance (s/m)
2775	REAL(wp) :: Rb !< quasi-laminar boundary layer resistance (s/m)
2776	REAL(wp) :: Rc_tot !< total canopy resistance Rc (s/m)
2777
2778	REAL(wp) :: catm !< gasconc. at i, j, k in ug/m3
2779	REAL(wp) :: diffc !< diffusivity
2780
2781
2782	REAL(wp), DIMENSION(nspec) :: bud_now_lu !< budget for LSM vegetation type at current surface element
2783	REAL(wp), DIMENSION(nspec) :: bud_now_lup !< budget for LSM pavement type at current surface element
2784	REAL(wp), DIMENSION(nspec) :: bud_now_luw !< budget for LSM water type at current surface element
2785	REAL(wp), DIMENSION(nspec) :: bud_now_luu !< budget for USM walls/roofs at current surface element
2786	REAL(wp), DIMENSION(nspec) :: bud_now_lug !< budget for USM green surfaces at current surface element
2787	REAL(wp), DIMENSION(nspec) :: bud_now_lud !< budget for USM windows at current surface element
2788	REAL(wp), DIMENSION(nspec) :: bud_now !< overall budget at current surface element
2789	REAL(wp), DIMENSION(nspec) :: cc !< concentration i,j,k
2790	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3)
2791	!< For now kept to zero for all species!
2792
2793	REAL(wp) :: ttemp !< temperatur at i,j,k
2794	REAL(wp) :: ts !< surface temperatur in degrees celsius
2795	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
2796
2797	!
2798	!-- Particle parameters (PM10 (1), PM25 (2))
2799	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
2800	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
2801	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
2802	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
2803	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
2804	/), (/ 3, 2 /) )
2805
2806
2807	LOGICAL :: match_lsm !< flag indicating natural-type surface
2808	LOGICAL :: match_usm !< flag indicating urban-type surface
2809
2810
2811	!
2812	!-- List of names of possible tracers
2813	CHARACTER(len=*), PARAMETER :: pspecnames(nposp) = (/ &
2814	'NO2 ', & !< NO2
2815	'NO ', & !< NO
2816	'O3 ', & !< O3
2817	'CO ', & !< CO
2818	'form ', & !< FORM
2819	'ald ', & !< ALD
2820	'pan ', & !< PAN
2821	'mgly ', & !< MGLY
2822	'par ', & !< PAR
2823	'ole ', & !< OLE
2824	'eth ', & !< ETH
2825	'tol ', & !< TOL
2826	'cres ', & !< CRES
2827	'xyl ', & !< XYL
2828	'SO4a_f ', & !< SO4a_f
2829	'SO2 ', & !< SO2
2830	'HNO2 ', & !< HNO2
2831	'CH4 ', & !< CH4
2832	'NH3 ', & !< NH3
2833	'NO3 ', & !< NO3
2834	'OH ', & !< OH
2835	'HO2 ', & !< HO2
2836	'N2O5 ', & !< N2O5
2837	'SO4a_c ', & !< SO4a_c
2838	'NH4a_f ', & !< NH4a_f
2839	'NO3a_f ', & !< NO3a_f
2840	'NO3a_c ', & !< NO3a_c
2841	'C2O3 ', & !< C2O3
2842	'XO2 ', & !< XO2
2843	'XO2N ', & !< XO2N
2844	'cro ', & !< CRO
2845	'HNO3 ', & !< HNO3
2846	'H2O2 ', & !< H2O2
2847	'iso ', & !< ISO
2848	'ispd ', & !< ISPD
2849	'to2 ', & !< TO2
2850	'open ', & !< OPEN
2851	'terp ', & !< TERP
2852	'ec_f ', & !< EC_f
2853	'ec_c ', & !< EC_c
2854	'pom_f ', & !< POM_f
2855	'pom_c ', & !< POM_c
2856	'ppm_f ', & !< PPM_f
2857	'ppm_c ', & !< PPM_c
2858	'na_ff ', & !< Na_ff
2859	'na_f ', & !< Na_f
2860	'na_c ', & !< Na_c
2861	'na_cc ', & !< Na_cc
2862	'na_ccc ', & !< Na_ccc
2863	'dust_ff ', & !< dust_ff
2864	'dust_f ', & !< dust_f
2865	'dust_c ', & !< dust_c
2866	'dust_cc ', & !< dust_cc
2867	'dust_ccc ', & !< dust_ccc
2868	'tpm10 ', & !< tpm10
2869	'tpm25 ', & !< tpm25
2870	'tss ', & !< tss
2871	'tdust ', & !< tdust
2872	'tc ', & !< tc
2873	'tcg ', & !< tcg
2874	'tsoa ', & !< tsoa
2875	'tnmvoc ', & !< tnmvoc
2876	'SOxa ', & !< SOxa
2877	'NOya ', & !< NOya
2878	'NHxa ', & !< NHxa
2879	'NO2_obs ', & !< NO2_obs
2880	'tpm10_biascorr', & !< tpm10_biascorr
2881	'tpm25_biascorr', & !< tpm25_biascorr
2882	'O3_biascorr ' /) !< o3_biascorr
2883
2884
2885	!
2886	!-- tracer mole mass:
2887	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
2888	xm_O * 2 + xm_N, & !< NO2
2889	xm_O + xm_N, & !< NO
2890	xm_O * 3, & !< O3
2891	xm_C + xm_O, & !< CO
2892	xm_H * 2 + xm_C + xm_O, & !< FORM
2893	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
2894	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
2895	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
2896	xm_H * 3 + xm_C, & !< PAR
2897	xm_H * 3 + xm_C * 2, & !< OLE
2898	xm_H * 4 + xm_C * 2, & !< ETH
2899	xm_H * 8 + xm_C * 7, & !< TOL
2900	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
2901	xm_H * 10 + xm_C * 8, & !< XYL
2902	xm_S + xm_O * 4, & !< SO4a_f
2903	xm_S + xm_O * 2, & !< SO2
2904	xm_H + xm_O * 2 + xm_N, & !< HNO2
2905	xm_H * 4 + xm_C, & !< CH4
2906	xm_H * 3 + xm_N, & !< NH3
2907	xm_O * 3 + xm_N, & !< NO3
2908	xm_H + xm_O, & !< OH
2909	xm_H + xm_O * 2, & !< HO2
2910	xm_O * 5 + xm_N * 2, & !< N2O5
2911	xm_S + xm_O * 4, & !< SO4a_c
2912	xm_H * 4 + xm_N, & !< NH4a_f
2913	xm_O * 3 + xm_N, & !< NO3a_f
2914	xm_O * 3 + xm_N, & !< NO3a_c
2915	xm_C * 2 + xm_O * 3, & !< C2O3
2916	xm_dummy, & !< XO2
2917	xm_dummy, & !< XO2N
2918	xm_dummy, & !< CRO
2919	xm_H + xm_O * 3 + xm_N, & !< HNO3
2920	xm_H * 2 + xm_O * 2, & !< H2O2
2921	xm_H * 8 + xm_C * 5, & !< ISO
2922	xm_dummy, & !< ISPD
2923	xm_dummy, & !< TO2
2924	xm_dummy, & !< OPEN
2925	xm_H * 16 + xm_C * 10, & !< TERP
2926	xm_dummy, & !< EC_f
2927	xm_dummy, & !< EC_c
2928	xm_dummy, & !< POM_f
2929	xm_dummy, & !< POM_c
2930	xm_dummy, & !< PPM_f
2931	xm_dummy, & !< PPM_c
2932	xm_Na, & !< Na_ff
2933	xm_Na, & !< Na_f
2934	xm_Na, & !< Na_c
2935	xm_Na, & !< Na_cc
2936	xm_Na, & !< Na_ccc
2937	xm_dummy, & !< dust_ff
2938	xm_dummy, & !< dust_f
2939	xm_dummy, & !< dust_c
2940	xm_dummy, & !< dust_cc
2941	xm_dummy, & !< dust_ccc
2942	xm_dummy, & !< tpm10
2943	xm_dummy, & !< tpm25
2944	xm_dummy, & !< tss
2945	xm_dummy, & !< tdust
2946	xm_dummy, & !< tc
2947	xm_dummy, & !< tcg
2948	xm_dummy, & !< tsoa
2949	xm_dummy, & !< tnmvoc
2950	xm_dummy, & !< SOxa
2951	xm_dummy, & !< NOya
2952	xm_dummy, & !< NHxa
2953	xm_O * 2 + xm_N, & !< NO2_obs
2954	xm_dummy, & !< tpm10_biascorr
2955	xm_dummy, & !< tpm25_biascorr
2956	xm_O * 3 /) !< o3_biascorr
2957
2958
2959	!
2960	!-- Initialize surface element m
2961	m = 0
2962	k = 0
2963	!
2964	!-- LSM or USM surface present at i,j:
2965	!-- Default surfaces are NOT considered for deposition
2966	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
2967	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
2968
2969
2970	!
2971	!--For LSM surfaces
2972
2973	IF ( match_lsm ) THEN
2974
2975	!
2976	!-- Get surface element information at i,j:
2977	m = surf_lsm_h%start_index(j,i)
2978	k = surf_lsm_h%k(m)
2979
2980	!
2981	!-- Get needed variables for surface element m
2982	ustar_lu = surf_lsm_h%us(m)
2983	z0h_lu = surf_lsm_h%z0h(m)
2984	r_aero_lu = surf_lsm_h%r_a(m)
2985	glrad = surf_lsm_h%rad_sw_in(m)
2986	lai = surf_lsm_h%lai(m)
2987	sai = lai + 1
2988
2989	!
2990	!-- For small grid spacing neglect R_a
2991	IF ( dzw(k) <= 1.0 ) THEN
2992	r_aero_lu = 0.0_wp
2993	ENDIF
2994
2995	!
2996	!--Initialize lu's
2997	lu_palm = 0
2998	lu_dep = 0
2999	lup_palm = 0
3000	lup_dep = 0
3001	luw_palm = 0
3002	luw_dep = 0
3003
3004	!
3005	!--Initialize budgets
3006	bud_now_lu = 0.0_wp
3007	bud_now_lup = 0.0_wp
3008	bud_now_luw = 0.0_wp
3009
3010
3011	!
3012	!-- Get land use for i,j and assign to DEPAC lu
3013	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3014	lu_palm = surf_lsm_h%vegetation_type(m)
3015	IF ( lu_palm == ind_lu_user ) THEN
3016	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3017	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3018	ELSEIF ( lu_palm == ind_lu_b_soil ) THEN
3019	lu_dep = 9
3020	ELSEIF ( lu_palm == ind_lu_mixed_crops ) THEN
3021	lu_dep = 2
3022	ELSEIF ( lu_palm == ind_lu_s_grass ) THEN
3023	lu_dep = 1
3024	ELSEIF ( lu_palm == ind_lu_ev_needle_trees ) THEN
3025	lu_dep = 4
3026	ELSEIF ( lu_palm == ind_lu_de_needle_trees ) THEN
3027	lu_dep = 4
3028	ELSEIF ( lu_palm == ind_lu_ev_broad_trees ) THEN
3029	lu_dep = 12
3030	ELSEIF ( lu_palm == ind_lu_de_broad_trees ) THEN
3031	lu_dep = 5
3032	ELSEIF ( lu_palm == ind_lu_t_grass ) THEN
3033	lu_dep = 1
3034	ELSEIF ( lu_palm == ind_lu_desert ) THEN
3035	lu_dep = 9
3036	ELSEIF ( lu_palm == ind_lu_tundra ) THEN
3037	lu_dep = 8
3038	ELSEIF ( lu_palm == ind_lu_irr_crops ) THEN
3039	lu_dep = 2
3040	ELSEIF ( lu_palm == ind_lu_semidesert ) THEN
3041	lu_dep = 8
3042	ELSEIF ( lu_palm == ind_lu_ice ) THEN
3043	lu_dep = 10
3044	ELSEIF ( lu_palm == ind_lu_marsh ) THEN
3045	lu_dep = 8
3046	ELSEIF ( lu_palm == ind_lu_ev_shrubs ) THEN
3047	lu_dep = 14
3048	ELSEIF ( lu_palm == ind_lu_de_shrubs ) THEN
3049	lu_dep = 14
3050	ELSEIF ( lu_palm == ind_lu_mixed_forest ) THEN
3051	lu_dep = 4
3052	ELSEIF ( lu_palm == ind_lu_intrup_forest ) THEN
3053	lu_dep = 8
3054	ENDIF
3055	ENDIF
3056
3057	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3058	lup_palm = surf_lsm_h%pavement_type(m)
3059	IF ( lup_palm == ind_lup_user ) THEN
3060	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3061	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3062	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3063	lup_dep = 9
3064	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3065	lup_dep = 9
3066	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3067	lup_dep = 9
3068	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3069	lup_dep = 9
3070	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3071	lup_dep = 9
3072	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3073	lup_dep = 9
3074	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3075	lup_dep = 9
3076	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3077	lup_dep = 9
3078	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3079	lup_dep = 9
3080	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3081	lup_dep = 9
3082	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3083	lup_dep = 9
3084	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3085	lup_dep = 9
3086	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3087	lup_dep = 9
3088	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3089	lup_dep = 9
3090	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3091	lup_dep = 9
3092	ENDIF
3093	ENDIF
3094
3095	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3096	luw_palm = surf_lsm_h%water_type(m)
3097	IF ( luw_palm == ind_luw_user ) THEN
3098	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3099	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3100	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3101	luw_dep = 13
3102	ELSEIF ( luw_palm == ind_luw_river ) THEN
3103	luw_dep = 13
3104	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3105	luw_dep = 6
3106	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3107	luw_dep = 13
3108	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3109	luw_dep = 13
3110	ENDIF
3111	ENDIF
3112
3113
3114	!
3115	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3116	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3117	nwet = 1
3118	ELSE
3119	nwet = 0
3120	ENDIF
3121
3122	!
3123	!--Compute length of time step
3124	IF ( call_chem_at_all_substeps ) THEN
3125	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3126	ELSE
3127	dt_chem = dt_3d
3128	ENDIF
3129
3130
3131	dh = dzw(k)
3132	inv_dh = 1.0_wp / dh
3133	dt_dh = dt_chem/dh
3134
3135	!
3136	!-- Concentration at i,j,k
3137	DO lsp = 1, nspec
3138	cc(lsp) = chem_species(lsp)%conc(k,j,i)
3139	ENDDO
3140
3141
3142	!
3143	!-- Temperature at i,j,k
3144	ttemp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3145
3146	ts = ttemp - 273.15 !< in degrees celcius
3147
3148	!
3149	!-- Viscosity of air
3150	visc = 1.496e-6 * ttemp**1.5 / (ttemp+120.0)
3151
3152	!
3153	!-- Air density at k
3154	dens = rho_air_zw(k)
3155
3156	!
3157	!-- Calculate relative humidity from specific humidity for DEPAC
3158	qv_tmp = MAX(q(k,j,i),0.0_wp)
3159	relh = relativehumidity_from_specifichumidity(qv_tmp, ttemp, hyp(k) )
3160
3161
3162
3163	!
3164	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3165	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3166
3167	!
3168	!-- Vegetation
3169	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3170
3171
3172	slinnfac = 1.0_wp
3173
3174	!
3175	!-- Get vd
3176	DO lsp = 1, nvar
3177	!
3178	!-- Initialize
3179	vs = 0.0_wp
3180	vd_lu = 0.0_wp
3181	Rs = 0.0_wp
3182	Rb = 0.0_wp
3183	Rc_tot = 0.0_wp
3184	IF ( spc_names(lsp) == 'PM10' ) THEN
3185	part_type = 1
3186	!
3187	!-- Sedimentation velocity
3188	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3189	particle_pars(ind_p_size, part_type), &
3190	particle_pars(ind_p_slip, part_type), &
3191	visc)
3192
3193	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3194	vs, &
3195	particle_pars(ind_p_size, part_type), &
3196	particle_pars(ind_p_slip, part_type), &
3197	nwet, ttemp, dens, visc, &
3198	lu_dep, &
3199	r_aero_lu, ustar_lu )
3200
3201	bud_now_lu(lsp) = - cc(lsp) * &
3202	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3203
3204
3205	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3206	part_type = 2
3207	!
3208	!-- Sedimentation velocity
3209	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3210	particle_pars(ind_p_size, part_type), &
3211	particle_pars(ind_p_slip, part_type), &
3212	visc)
3213
3214
3215	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3216	vs, &
3217	particle_pars(ind_p_size, part_type), &
3218	particle_pars(ind_p_slip, part_type), &
3219	nwet, ttemp, dens, visc, &
3220	lu_dep , &
3221	r_aero_lu, ustar_lu )
3222
3223	bud_now_lu(lsp) = - cc(lsp) * &
3224	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3225
3226
3227	ELSE !< GASES
3228
3229	!
3230	!-- Read spc_name of current species for gas parameter
3231
3232	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3233	i_pspec = 0
3234	DO pspec = 1, nposp
3235	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3236	i_pspec = pspec
3237	END IF
3238	ENDDO
3239
3240	ELSE
3241	!
3242	!-- For now species not deposited
3243	CYCLE
3244	ENDIF
3245
3246	!
3247	!-- Factor used for conversion from ppb to ug/m3 :
3248	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3249	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3250	! c 1e-9 xm_tracer 1e9 / xm_air dens
3251	!-- thus:
3252	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3253	!-- Use density at k:
3254
3255	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3256
3257	!
3258	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3259	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3260	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3261
3262	!
3263	!-- Diffusivity for DEPAC relevant gases
3264	!-- Use default value
3265	diffc = 0.11e-4
3266	!
3267	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3268	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3269	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3270	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3271	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3272	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3273	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3274	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3275
3276
3277	!
3278	!-- Get quasi-laminar boundary layer resistance Rb:
3279	CALL get_rb_cell( (lu_dep == ilu_water_sea) .OR. (lu_dep == ilu_water_inland), &
3280	z0h_lu, ustar_lu, diffc, &
3281	Rb )
3282
3283	!
3284	!-- Get Rc_tot
3285	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3286	relh, lai, sai, nwet, lu_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3287	r_aero_lu , Rb )
3288
3289
3290	!
3291	!-- Calculate budget
3292	IF ( Rc_tot <= 0.0 ) THEN
3293
3294	bud_now_lu(lsp) = 0.0_wp
3295
3296	ELSE
3297
3298	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3299
3300	bud_now_lu(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3301	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3302	ENDIF
3303
3304	ENDIF
3305	ENDDO
3306	ENDIF
3307
3308
3309	!
3310	!-- Pavement
3311	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3312
3313
3314	!
3315	!-- No vegetation on pavements:
3316	lai = 0.0_wp
3317	sai = 0.0_wp
3318
3319	slinnfac = 1.0_wp
3320
3321	!
3322	!-- Get vd
3323	DO lsp = 1, nvar
3324	!
3325	!-- Initialize
3326	vs = 0.0_wp
3327	vd_lu = 0.0_wp
3328	Rs = 0.0_wp
3329	Rb = 0.0_wp
3330	Rc_tot = 0.0_wp
3331	IF ( spc_names(lsp) == 'PM10' ) THEN
3332	part_type = 1
3333	!
3334	!-- Sedimentation velocity:
3335	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3336	particle_pars(ind_p_size, part_type), &
3337	particle_pars(ind_p_slip, part_type), &
3338	visc)
3339
3340	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3341	vs, &
3342	particle_pars(ind_p_size, part_type), &
3343	particle_pars(ind_p_slip, part_type), &
3344	nwet, ttemp, dens, visc, &
3345	lup_dep, &
3346	r_aero_lu, ustar_lu )
3347
3348	bud_now_lup(lsp) = - cc(lsp) * &
3349	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3350
3351
3352	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3353	part_type = 2
3354	!
3355	!-- Sedimentation velocity:
3356	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3357	particle_pars(ind_p_size, part_type), &
3358	particle_pars(ind_p_slip, part_type), &
3359	visc)
3360
3361
3362	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3363	vs, &
3364	particle_pars(ind_p_size, part_type), &
3365	particle_pars(ind_p_slip, part_type), &
3366	nwet, ttemp, dens, visc, &
3367	lup_dep, &
3368	r_aero_lu, ustar_lu )
3369
3370	bud_now_lup(lsp) = - cc(lsp) * &
3371	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3372
3373
3374	ELSE !<GASES
3375
3376	!
3377	!-- Read spc_name of current species for gas parameter
3378
3379	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3380	i_pspec = 0
3381	DO pspec = 1, nposp
3382	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3383	i_pspec = pspec
3384	END IF
3385	ENDDO
3386
3387	ELSE
3388	!
3389	!-- For now species not deposited
3390	CYCLE
3391	ENDIF
3392
3393	!-- Factor used for conversion from ppb to ug/m3 :
3394	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3395	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3396	! c 1e-9 xm_tracer 1e9 / xm_air dens
3397	!-- thus:
3398	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3399	!-- Use density at lowest layer:
3400
3401	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3402
3403	!
3404	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3405	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3406	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3407
3408	!
3409	!-- Diffusivity for DEPAC relevant gases
3410	!-- Use default value
3411	diffc = 0.11e-4
3412	!
3413	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3414	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3415	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3416	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3417	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3418	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3419	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3420	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3421
3422
3423	!
3424	!-- Get quasi-laminar boundary layer resistance Rb:
3425	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3426	z0h_lu, ustar_lu, diffc, &
3427	Rb )
3428
3429
3430	!
3431	!-- Get Rc_tot
3432	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3433	relh, lai, sai, nwet, lup_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3434	r_aero_lu , Rb )
3435
3436
3437	!
3438	!-- Calculate budget
3439	IF ( Rc_tot <= 0.0 ) THEN
3440
3441	bud_now_lup(lsp) = 0.0_wp
3442
3443	ELSE
3444
3445	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3446
3447	bud_now_lup(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3448	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3449	ENDIF
3450
3451
3452	ENDIF
3453	ENDDO
3454	ENDIF
3455
3456
3457	!
3458	!-- Water
3459	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3460
3461
3462	!
3463	!-- No vegetation on water:
3464	lai = 0.0_wp
3465	sai = 0.0_wp
3466
3467	slinnfac = 1.0_wp
3468
3469	!
3470	!-- Get vd
3471	DO lsp = 1, nvar
3472	!
3473	!-- Initialize
3474	vs = 0.0_wp
3475	vd_lu = 0.0_wp
3476	Rs = 0.0_wp
3477	Rb = 0.0_wp
3478	Rc_tot = 0.0_wp
3479	IF ( spc_names(lsp) == 'PM10' ) THEN
3480	part_type = 1
3481	!
3482	!-- Sedimentation velocity:
3483	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3484	particle_pars(ind_p_size, part_type), &
3485	particle_pars(ind_p_slip, part_type), &
3486	visc)
3487
3488	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3489	vs, &
3490	particle_pars(ind_p_size, part_type), &
3491	particle_pars(ind_p_slip, part_type), &
3492	nwet, ttemp, dens, visc, &
3493	luw_dep, &
3494	r_aero_lu, ustar_lu )
3495
3496	bud_now_luw(lsp) = - cc(lsp) * &
3497	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3498
3499
3500	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3501	part_type = 2
3502	!
3503	!-- Sedimentation velocity:
3504	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3505	particle_pars(ind_p_size, part_type), &
3506	particle_pars(ind_p_slip, part_type), &
3507	visc)
3508
3509
3510	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3511	vs, &
3512	particle_pars(ind_p_size, part_type), &
3513	particle_pars(ind_p_slip, part_type), &
3514	nwet, ttemp, dens, visc, &
3515	luw_dep, &
3516	r_aero_lu, ustar_lu )
3517
3518	bud_now_luw(lsp) = - cc(lsp) * &
3519	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3520
3521
3522	ELSE !<GASES
3523
3524	!
3525	!-- Read spc_name of current species for gas PARAMETER
3526
3527	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3528	i_pspec = 0
3529	DO pspec = 1, nposp
3530	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3531	i_pspec = pspec
3532	END IF
3533	ENDDO
3534
3535	ELSE
3536	!
3537	!-- For now species not deposited
3538	CYCLE
3539	ENDIF
3540
3541	!-- Factor used for conversion from ppb to ug/m3 :
3542	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3543	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3544	! c 1e-9 xm_tracer 1e9 / xm_air dens
3545	!-- thus:
3546	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3547	!-- Use density at lowest layer:
3548
3549	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3550
3551	!
3552	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3553	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3554	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3555
3556	!
3557	!-- Diffusivity for DEPAC relevant gases
3558	!-- Use default value
3559	diffc = 0.11e-4
3560	!
3561	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3562	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3563	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3564	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3565	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3566	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3567	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3568	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3569
3570
3571	!
3572	!-- Get quasi-laminar boundary layer resistance Rb:
3573	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3574	z0h_lu, ustar_lu, diffc, &
3575	Rb )
3576
3577	!
3578	!-- Get Rc_tot
3579	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3580	relh, lai, sai, nwet, luw_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3581	r_aero_lu , Rb )
3582
3583
3584	! Calculate budget
3585	IF ( Rc_tot <= 0.0 ) THEN
3586
3587	bud_now_luw(lsp) = 0.0_wp
3588
3589	ELSE
3590
3591	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3592
3593	bud_now_luw(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3594	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3595	ENDIF
3596
3597	ENDIF
3598	ENDDO
3599	ENDIF
3600
3601
3602	bud_now = 0.0_wp
3603	!
3604	!-- Calculate overall budget for surface m and adapt concentration
3605	DO lsp = 1, nspec
3606
3607
3608	bud_now(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_now_lu(lsp) + &
3609	surf_lsm_h%frac(ind_pav_green,m) * bud_now_lup(lsp) + &
3610	surf_lsm_h%frac(ind_wat_win,m) * bud_now_luw(lsp)
3611
3612	!
3613	!-- Compute new concentration:
3614	cc(lsp) = cc(lsp) + bud_now(lsp) * inv_dh
3615
3616	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, cc(lsp))
3617
3618	ENDDO
3619
3620	ENDIF
3621
3622
3623
3624
3625	!
3626	!-- For USM surfaces
3627
3628	IF ( match_usm ) THEN
3629
3630	!
3631	!-- Get surface element information at i,j:
3632	m = surf_usm_h%start_index(j,i)
3633	k = surf_usm_h%k(m)
3634
3635	!
3636	!-- Get needed variables for surface element m
3637	ustar_lu = surf_usm_h%us(m)
3638	z0h_lu = surf_usm_h%z0h(m)
3639	r_aero_lu = surf_usm_h%r_a(m)
3640	glrad = surf_usm_h%rad_sw_in(m)
3641	lai = surf_usm_h%lai(m)
3642	sai = lai + 1
3643
3644	!
3645	!-- For small grid spacing neglect R_a
3646	IF ( dzw(k) <= 1.0 ) THEN
3647	r_aero_lu = 0.0_wp
3648	ENDIF
3649
3650	!
3651	!-- Initialize lu's
3652	luu_palm = 0
3653	luu_dep = 0
3654	lug_palm = 0
3655	lug_dep = 0
3656	lud_palm = 0
3657	lud_dep = 0
3658
3659	!
3660	!-- Initialize budgets
3661	bud_now_luu = 0.0_wp
3662	bud_now_lug = 0.0_wp
3663	bud_now_lud = 0.0_wp
3664
3665
3666	!
3667	!-- Get land use for i,j and assign to DEPAC lu
3668	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
3669	!
3670	!-- For green urban surfaces (e.g. green roofs
3671	!-- assume LU short grass
3672	lug_palm = ind_lu_s_grass
3673	IF ( lug_palm == ind_lu_user ) THEN
3674	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3675	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
3676	ELSEIF ( lug_palm == ind_lu_b_soil ) THEN
3677	lug_dep = 9
3678	ELSEIF ( lug_palm == ind_lu_mixed_crops ) THEN
3679	lug_dep = 2
3680	ELSEIF ( lug_palm == ind_lu_s_grass ) THEN
3681	lug_dep = 1
3682	ELSEIF ( lug_palm == ind_lu_ev_needle_trees ) THEN
3683	lug_dep = 4
3684	ELSEIF ( lug_palm == ind_lu_de_needle_trees ) THEN
3685	lug_dep = 4
3686	ELSEIF ( lug_palm == ind_lu_ev_broad_trees ) THEN
3687	lug_dep = 12
3688	ELSEIF ( lug_palm == ind_lu_de_broad_trees ) THEN
3689	lug_dep = 5
3690	ELSEIF ( lug_palm == ind_lu_t_grass ) THEN
3691	lug_dep = 1
3692	ELSEIF ( lug_palm == ind_lu_desert ) THEN
3693	lug_dep = 9
3694	ELSEIF ( lug_palm == ind_lu_tundra ) THEN
3695	lug_dep = 8
3696	ELSEIF ( lug_palm == ind_lu_irr_crops ) THEN
3697	lug_dep = 2
3698	ELSEIF ( lug_palm == ind_lu_semidesert ) THEN
3699	lug_dep = 8
3700	ELSEIF ( lug_palm == ind_lu_ice ) THEN
3701	lug_dep = 10
3702	ELSEIF ( lug_palm == ind_lu_marsh ) THEN
3703	lug_dep = 8
3704	ELSEIF ( lug_palm == ind_lu_ev_shrubs ) THEN
3705	lug_dep = 14
3706	ELSEIF ( lug_palm == ind_lu_de_shrubs ) THEN
3707	lug_dep = 14
3708	ELSEIF ( lug_palm == ind_lu_mixed_forest ) THEN
3709	lug_dep = 4
3710	ELSEIF ( lug_palm == ind_lu_intrup_forest ) THEN
3711	lug_dep = 8
3712	ENDIF
3713	ENDIF
3714
3715	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3716	!
3717	!-- For walls in USM assume concrete walls/roofs,
3718	!-- assumed LU class desert as also assumed for
3719	!-- pavements in LSM
3720	luu_palm = ind_lup_conc
3721	IF ( luu_palm == ind_lup_user ) THEN
3722	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3723	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
3724	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
3725	luu_dep = 9
3726	ELSEIF ( luu_palm == ind_lup_asph ) THEN
3727	luu_dep = 9
3728	ELSEIF ( luu_palm == ind_lup_conc ) THEN
3729	luu_dep = 9
3730	ELSEIF ( luu_palm == ind_lup_sett ) THEN
3731	luu_dep = 9
3732	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
3733	luu_dep = 9
3734	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
3735	luu_dep = 9
3736	ELSEIF ( luu_palm == ind_lup_metal ) THEN
3737	luu_dep = 9
3738	ELSEIF ( luu_palm == ind_lup_wood ) THEN
3739	luu_dep = 9
3740	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
3741	luu_dep = 9
3742	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
3743	luu_dep = 9
3744	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
3745	luu_dep = 9
3746	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
3747	luu_dep = 9
3748	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
3749	luu_dep = 9
3750	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
3751	luu_dep = 9
3752	ELSEIF ( luu_palm == ind_lup_clay ) THEN
3753	luu_dep = 9
3754	ENDIF
3755	ENDIF
3756
3757	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
3758	!
3759	!-- For windows in USM assume metal as this is
3760	!-- as close as we get, assumed LU class desert
3761	!-- as also assumed for pavements in LSM
3762	lud_palm = ind_lup_metal
3763	IF ( lud_palm == ind_lup_user ) THEN
3764	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3765	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
3766	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
3767	lud_dep = 9
3768	ELSEIF ( lud_palm == ind_lup_asph ) THEN
3769	lud_dep = 9
3770	ELSEIF ( lud_palm == ind_lup_conc ) THEN
3771	lud_dep = 9
3772	ELSEIF ( lud_palm == ind_lup_sett ) THEN
3773	lud_dep = 9
3774	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
3775	lud_dep = 9
3776	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
3777	lud_dep = 9
3778	ELSEIF ( lud_palm == ind_lup_metal ) THEN
3779	lud_dep = 9
3780	ELSEIF ( lud_palm == ind_lup_wood ) THEN
3781	lud_dep = 9
3782	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
3783	lud_dep = 9
3784	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
3785	lud_dep = 9
3786	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
3787	lud_dep = 9
3788	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
3789	lud_dep = 9
3790	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
3791	lud_dep = 9
3792	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
3793	lud_dep = 9
3794	ELSEIF ( lud_palm == ind_lup_clay ) THEN
3795	lud_dep = 9
3796	ENDIF
3797	ENDIF
3798
3799
3800	!
3801	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
3802	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
3803	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
3804	! nwet = 1
3805	!ELSE
3806	nwet = 0
3807	!ENDIF
3808
3809	!
3810	!-- Compute length of time step
3811	IF ( call_chem_at_all_substeps ) THEN
3812	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3813	ELSE
3814	dt_chem = dt_3d
3815	ENDIF
3816
3817
3818	dh = dzw(k)
3819	inv_dh = 1.0_wp / dh
3820	dt_dh = dt_chem/dh
3821
3822	!
3823	!-- Concentration at i,j,k
3824	DO lsp = 1, nspec
3825	cc(lsp) = chem_species(lsp)%conc(k,j,i)
3826	ENDDO
3827
3828	!
3829	!-- Temperature at i,j,k
3830	ttemp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3831
3832	ts = ttemp - 273.15 !< in degrees celcius
3833
3834	!
3835	!-- Viscosity of air
3836	visc = 1.496e-6 * ttemp**1.5 / (ttemp+120.0)
3837
3838	!
3839	!-- Air density at k
3840	dens = rho_air_zw(k)
3841
3842	!
3843	!-- Calculate relative humidity from specific humidity for DEPAC
3844	qv_tmp = MAX(q(k,j,i),0.0_wp)
3845	relh = relativehumidity_from_specifichumidity(qv_tmp, ttemp, hyp(nzb) )
3846
3847
3848
3849	!
3850	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3851	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3852
3853	!
3854	!-- Walls/roofs
3855	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3856
3857
3858	!
3859	!-- No vegetation on non-green walls:
3860	lai = 0.0_wp
3861	sai = 0.0_wp
3862
3863	slinnfac = 1.0_wp
3864
3865	!
3866	!-- Get vd
3867	DO lsp = 1, nvar
3868	!
3869	!-- Initialize
3870	vs = 0.0_wp
3871	vd_lu = 0.0_wp
3872	Rs = 0.0_wp
3873	Rb = 0.0_wp
3874	Rc_tot = 0.0_wp
3875	IF (spc_names(lsp) == 'PM10' ) THEN
3876	part_type = 1
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, ttemp, dens, visc, &
3889	luu_dep, &
3890	r_aero_lu, ustar_lu )
3891
3892	bud_now_luu(lsp) = - cc(lsp) * &
3893	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3894
3895
3896	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3897	part_type = 2
3898	!
3899	!-- Sedimentation velocity
3900	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3901	particle_pars(ind_p_size, part_type), &
3902	particle_pars(ind_p_slip, part_type), &
3903	visc)
3904
3905
3906	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
3907	vs, &
3908	particle_pars(ind_p_size, part_type), &
3909	particle_pars(ind_p_slip, part_type), &
3910	nwet, ttemp, dens, visc, &
3911	luu_dep , &
3912	r_aero_lu, ustar_lu )
3913
3914	bud_now_luu(lsp) = - cc(lsp) * &
3915	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3916
3917
3918	ELSE !< GASES
3919
3920	!
3921	!-- Read spc_name of current species for gas parameter
3922
3923	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3924	i_pspec = 0
3925	DO pspec = 1, nposp
3926	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3927	i_pspec = pspec
3928	END IF
3929	ENDDO
3930	ELSE
3931	!
3932	!-- For now species not deposited
3933	CYCLE
3934	ENDIF
3935
3936	!
3937	!-- Factor used for conversion from ppb to ug/m3 :
3938	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3939	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3940	! c 1e-9 xm_tracer 1e9 / xm_air dens
3941	!-- thus:
3942	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3943	!-- Use density at k:
3944
3945	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3946
3947	!
3948	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3949	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3950	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
3951
3952	!
3953	!-- Diffusivity for DEPAC relevant gases
3954	!-- Use default value
3955	diffc = 0.11e-4
3956	!
3957	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3958	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
3959	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
3960	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
3961	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
3962	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
3963	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
3964	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
3965
3966
3967	!
3968	!-- Get quasi-laminar boundary layer resistance Rb:
3969	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
3970	z0h_lu, ustar_lu, diffc, &
3971	Rb )
3972
3973	!
3974	!-- Get Rc_tot
3975	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
3976	relh, lai, sai, nwet, luu_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
3977	r_aero_lu , Rb )
3978
3979
3980	!
3981	!-- Calculate budget
3982	IF ( Rc_tot <= 0.0 ) THEN
3983
3984	bud_now_luu(lsp) = 0.0_wp
3985
3986	ELSE
3987
3988	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
3989
3990	bud_now_luu(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
3991	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3992	ENDIF
3993
3994	ENDIF
3995	ENDDO
3996	ENDIF
3997
3998
3999	!
4000	!-- Green usm surfaces
4001	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4002
4003
4004	slinnfac = 1.0_wp
4005
4006	!
4007	!-- Get vd
4008	DO lsp = 1, nvar
4009	!
4010	!-- Initialize
4011	vs = 0.0_wp
4012	vd_lu = 0.0_wp
4013	Rs = 0.0_wp
4014	Rb = 0.0_wp
4015	Rc_tot = 0.0_wp
4016	IF ( spc_names(lsp) == 'PM10' ) THEN
4017	part_type = 1
4018	! Sedimentation velocity
4019	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4020	particle_pars(ind_p_size, part_type), &
4021	particle_pars(ind_p_slip, part_type), &
4022	visc)
4023
4024	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4025	vs, &
4026	particle_pars(ind_p_size, part_type), &
4027	particle_pars(ind_p_slip, part_type), &
4028	nwet, ttemp, dens, visc, &
4029	lug_dep, &
4030	r_aero_lu, ustar_lu )
4031
4032	bud_now_lug(lsp) = - cc(lsp) * &
4033	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4034
4035
4036	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4037	part_type = 2
4038	! Sedimentation velocity
4039	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4040	particle_pars(ind_p_size, part_type), &
4041	particle_pars(ind_p_slip, part_type), &
4042	visc)
4043
4044
4045	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4046	vs, &
4047	particle_pars(ind_p_size, part_type), &
4048	particle_pars(ind_p_slip, part_type), &
4049	nwet, ttemp, dens, visc, &
4050	lug_dep, &
4051	r_aero_lu, ustar_lu )
4052
4053	bud_now_lug(lsp) = - cc(lsp) * &
4054	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4055
4056
4057	ELSE !< GASES
4058
4059	!
4060	!-- Read spc_name of current species for gas parameter
4061
4062	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4063	i_pspec = 0
4064	DO pspec = 1, nposp
4065	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4066	i_pspec = pspec
4067	END IF
4068	ENDDO
4069	ELSE
4070	!
4071	!-- For now species not deposited
4072	CYCLE
4073	ENDIF
4074
4075	!
4076	!-- Factor used for conversion from ppb to ug/m3 :
4077	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4078	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4079	! c 1e-9 xm_tracer 1e9 / xm_air dens
4080	!-- thus:
4081	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4082	!-- Use density at k:
4083
4084	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4085
4086	!
4087	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4088	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4089	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4090
4091	!
4092	!-- Diffusivity for DEPAC relevant gases
4093	!-- Use default value
4094	diffc = 0.11e-4
4095	!
4096	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4097	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4098	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4099	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4100	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4101	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4102	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4103	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4104
4105
4106	!
4107	!-- Get quasi-laminar boundary layer resistance Rb:
4108	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4109	z0h_lu, ustar_lu, diffc, &
4110	Rb )
4111
4112
4113	!
4114	!-- Get Rc_tot
4115	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
4116	relh, lai, sai, nwet, lug_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4117	r_aero_lu , Rb )
4118
4119
4120	!
4121	!-- Calculate budget
4122	IF ( Rc_tot <= 0.0 ) THEN
4123
4124	bud_now_lug(lsp) = 0.0_wp
4125
4126	ELSE
4127
4128	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4129
4130	bud_now_lug(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4131	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4132	ENDIF
4133
4134
4135	ENDIF
4136	ENDDO
4137	ENDIF
4138
4139
4140	!
4141	!-- Windows
4142	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4143
4144
4145	!
4146	!-- No vegetation on windows:
4147	lai = 0.0_wp
4148	sai = 0.0_wp
4149
4150	slinnfac = 1.0_wp
4151
4152	!
4153	!-- Get vd
4154	DO lsp = 1, nvar
4155	!
4156	!-- Initialize
4157	vs = 0.0_wp
4158	vd_lu = 0.0_wp
4159	Rs = 0.0_wp
4160	Rb = 0.0_wp
4161	Rc_tot = 0.0_wp
4162	IF ( spc_names(lsp) == 'PM10' ) THEN
4163	part_type = 1
4164	!
4165	!-- Sedimentation velocity
4166	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4167	particle_pars(ind_p_size, part_type), &
4168	particle_pars(ind_p_slip, part_type), &
4169	visc)
4170
4171	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4172	vs, &
4173	particle_pars(ind_p_size, part_type), &
4174	particle_pars(ind_p_slip, part_type), &
4175	nwet, ttemp, dens, visc, &
4176	lud_dep, &
4177	r_aero_lu, ustar_lu )
4178
4179	bud_now_lud(lsp) = - cc(lsp) * &
4180	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4181
4182
4183	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4184	part_type = 2
4185	!
4186	!-- Sedimentation velocity
4187	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4188	particle_pars(ind_p_size, part_type), &
4189	particle_pars(ind_p_slip, part_type), &
4190	visc)
4191
4192
4193	CALL drydepo_aero_zhang_vd( vd_lu, Rs, &
4194	vs, &
4195	particle_pars(ind_p_size, part_type), &
4196	particle_pars(ind_p_slip, part_type), &
4197	nwet, ttemp, dens, visc, &
4198	lud_dep, &
4199	r_aero_lu, ustar_lu )
4200
4201	bud_now_lud(lsp) = - cc(lsp) * &
4202	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4203
4204
4205	ELSE !< GASES
4206
4207	!
4208	!-- Read spc_name of current species for gas PARAMETER
4209
4210	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4211	i_pspec = 0
4212	DO pspec = 1, nposp
4213	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4214	i_pspec = pspec
4215	END IF
4216	ENDDO
4217	ELSE
4218	! For now species not deposited
4219	CYCLE
4220	ENDIF
4221
4222	!
4223	!-- Factor used for conversion from ppb to ug/m3 :
4224	! ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4225	! (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4226	! c 1e-9 xm_tracer 1e9 / xm_air dens
4227	!-- thus:
4228	! c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4229	!-- Use density at k:
4230
4231	ppm_to_ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4232
4233	!
4234	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4235	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4236	catm = cc(lsp) * ppm_to_ugm3 * specmolm(i_pspec) ! in ug/m3
4237
4238	!
4239	!-- Diffusivity for DEPAC relevant gases
4240	!-- Use default value
4241	diffc = 0.11e-4
4242	!
4243	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4244	IF ( spc_names(lsp) == 'NO2' ) diffc = 0.136e-4
4245	IF ( spc_names(lsp) == 'NO' ) diffc = 0.199e-4
4246	IF ( spc_names(lsp) == 'O3' ) diffc = 0.144e-4
4247	IF ( spc_names(lsp) == 'CO' ) diffc = 0.176e-4
4248	IF ( spc_names(lsp) == 'SO2' ) diffc = 0.112e-4
4249	IF ( spc_names(lsp) == 'CH4' ) diffc = 0.191e-4
4250	IF ( spc_names(lsp) == 'NH3' ) diffc = 0.191e-4
4251
4252
4253	!
4254	!-- Get quasi-laminar boundary layer resistance Rb:
4255	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4256	z0h_lu, ustar_lu, diffc, &
4257	Rb )
4258
4259	!
4260	!-- Get Rc_tot
4261	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_lu, glrad, zenith(0), &
4262	relh, lai, sai, nwet, lud_dep, 2, Rc_tot, ccomp_tot(lsp), hyp(nzb), catm, diffc, &
4263	r_aero_lu , Rb )
4264
4265
4266	!
4267	!-- Calculate budget
4268	IF ( Rc_tot <= 0.0 ) THEN
4269
4270	bud_now_lud(lsp) = 0.0_wp
4271
4272	ELSE
4273
4274	vd_lu = 1.0_wp / (r_aero_lu + Rb + Rc_tot )
4275
4276	bud_now_lud(lsp) = - (cc(lsp) - ccomp_tot(lsp)) * &
4277	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4278	ENDIF
4279
4280	ENDIF
4281	ENDDO
4282	ENDIF
4283
4284
4285	bud_now = 0.0_wp
4286	!
4287	!-- Calculate overall budget for surface m and adapt concentration
4288	DO lsp = 1, nspec
4289
4290
4291	bud_now(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_now_luu(lsp) + &
4292	surf_usm_h%frac(ind_pav_green,m) * bud_now_lug(lsp) + &
4293	surf_usm_h%frac(ind_wat_win,m) * bud_now_lud(lsp)
4294
4295	!
4296	!-- Compute new concentration
4297	cc(lsp) = cc(lsp) + bud_now(lsp) * inv_dh
4298
4299	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, cc(lsp) )
4300
4301	ENDDO
4302
4303	ENDIF
4304
4305
4306
4307	END SUBROUTINE chem_depo
4308
4309
4310
4311	!----------------------------------------------------------------------------------
4312	!
4313	!> DEPAC:
4314	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4315	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4316	!
4317	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4318	!> van Zanten et al., 2010.
4319	!---------------------------------------------------------------------------------
4320	!
4321	!----------------------------------------------------------------------------------
4322	!
4323	!> depac: compute total canopy (or surface) resistance Rc for gases
4324	!----------------------------------------------------------------------------------
4325
4326	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, glrad, sinphi, &
4327	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, catm, diffc, &
4328	ra, rb )
4329
4330
4331	!
4332	!--Some of depac arguments are OPTIONAL:
4333	!
4334	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4335	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4336	!
4337	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4338	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4339	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4340	!
4341	!-- C. compute effective Rc based on compensation points (used for OPS):
4342	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4343	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4344	! ra, rb, rc_eff)
4345	!-- X1. Extra (OPTIONAL) output variables:
4346	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4347	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4348	! ra, rb, rc_eff, &
4349	! gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4350	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4351	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4352	! c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4353	! ra, rb, rc_eff, &
4354	! gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4355	! calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4356
4357
4358	IMPLICIT NONE
4359
4360	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4361	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4362	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4363	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4364	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4365	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4366	!< iratns = 1: low NH3/SO2
4367	!< iratns = 2: high NH3/SO2
4368	!< iratns = 3: very low NH3/SO2
4369	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S. hemisphere not possible)
4370	REAL(wp), INTENT(IN) :: t !< temperature (C)
4371	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
4372	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
4373	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4374	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4375	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
4376	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and stems)
4377	REAL(wp), INTENT(IN) :: diffc !< diffusivity
4378	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
4379	REAL(wp), INTENT(IN) :: catm !< actual atmospheric concentration (ug/m3)
4380	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
4381	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
4382
4383	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4384	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4385	!< [= 0 for species that don't have a compensation
4386
4387	!
4388	!-- Local variables:
4389	!
4390	!-- Component number taken from component name, paramteres matched with include files
4391	INTEGER(iwp) :: icmp
4392
4393	!
4394	!-- Component numbers:
4395	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
4396	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
4397	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
4398	INTEGER(iwp), PARAMETER :: icmp_no = 4
4399	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
4400	INTEGER(iwp), PARAMETER :: icmp_co = 6
4401	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
4402	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
4403	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
4404	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
4405
4406	LOGICAL :: ready !< Rc has been set:
4407	!< = 1 -> constant Rc
4408	!< = 2 -> temperature dependent Rc
4409	!
4410	!-- Vegetation indicators:
4411	LOGICAL :: lai_present !< leaves are present for current land use type
4412	LOGICAL :: sai_present !< vegetation is present for current land use type
4413
4414	REAL(wp) :: laimax !< maximum leaf area index (-)
4415	REAL(wp) :: gw !< external leaf conductance (m/s)
4416	REAL(wp) :: gstom !< stomatal conductance (m/s)
4417	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
4418	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
4419	REAL(wp) :: cw !< external leaf surface compensation point (ug/m3)
4420	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
4421	REAL(wp) :: csoil !< soil compensation point (ug/m3)
4422
4423
4424
4425	!
4426	!-- Define component number
4427	SELECT CASE ( TRIM( compnam ) )
4428
4429	CASE ( 'O3', 'o3' )
4430	icmp = icmp_o3
4431
4432	CASE ( 'SO2', 'so2' )
4433	icmp = icmp_so2
4434
4435	CASE ( 'NO2', 'no2' )
4436	icmp = icmp_no2
4437
4438	CASE ( 'NO', 'no' )
4439	icmp = icmp_no
4440
4441	CASE ( 'NH3', 'nh3' )
4442	icmp = icmp_nh3
4443
4444	CASE ( 'CO', 'co' )
4445	icmp = icmp_co
4446
4447	CASE ( 'NO3', 'no3' )
4448	icmp = icmp_no3
4449
4450	CASE ( 'HNO3', 'hno3' )
4451	icmp = icmp_hno3
4452
4453	CASE ( 'N2O5', 'n2o5' )
4454	icmp = icmp_n2o5
4455
4456	CASE ( 'H2O2', 'h2o2' )
4457	icmp = icmp_h2o2
4458
4459	CASE default
4460	!
4461	!-- Component not part of DEPAC --> not deposited
4462	RETURN
4463
4464	END SELECT
4465
4466	!
4467	!-- Inititalize
4468	gw = 0.0_wp
4469	gstom = 0.0_wp
4470	gsoil_eff = 0.0_wp
4471	gc_tot = 0.0_wp
4472	cw = 0.0_wp
4473	cstom = 0.0_wp
4474	csoil = 0.0_wp
4475
4476
4477	!
4478	!-- Check whether vegetation is present:
4479	lai_present = ( lai > 0.0 )
4480	sai_present = ( sai > 0.0 )
4481
4482	!
4483	!-- Set Rc (i.e. rc_tot) in special cases:
4484	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4485
4486	!
4487	!-- If Rc is not set:
4488	IF ( .NOT. ready ) then
4489
4490	!
4491	!-- External conductance:
4492	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
4493
4494	!
4495	!-- Stomatal conductance:
4496	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, glrad, sinphi, t, rh, diffc, gstom, p )
4497	!
4498	!-- Effective soil conductance:
4499	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
4500
4501	!
4502	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
4503	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
4504
4505	!
4506	!-- Needed to include compensation point for NH3
4507	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
4508	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
4509	! lai_present, sai_present, &
4510	! ccomp_tot, &
4511	! catm=catm,c_ave_prev_nh3=c_ave_prev_nh3, &
4512	! c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
4513	! tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
4514	!
4515	!-- Effective Rc based on compensation points:
4516	! IF ( present(rc_eff) ) then
4517	! check on required arguments:
4518	! IF ( (.not. present(catm)) .OR. (.not. present(ra)) .OR. (.not. present(rb)) ) then
4519	! stop 'output argument rc_eff requires input arguments catm, ra and rb'
4520	! END IF
4521	!-- Compute rc_eff :
4522	! CALL rc_comp_point_rc_eff(ccomp_tot,catm,ra,rb,rc_tot,rc_eff)
4523	! ENDIF
4524	ENDIF
4525
4526	END SUBROUTINE drydepos_gas_depac
4527
4528
4529
4530	!-------------------------------------------------------------------
4531	!> rc_special: compute total canopy resistance in special CASEs
4532	!-------------------------------------------------------------------
4533	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4534
4535	IMPLICIT NONE
4536
4537	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4538
4539	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4540	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4541	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4542
4543	REAL(wp), INTENT(IN) :: t !< temperature (C)
4544
4545	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4546	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4547
4548	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
4549	!< = 1 -> constant Rc
4550	!< = 2 -> temperature dependent Rc
4551
4552	!
4553	!-- rc_tot is not yet set:
4554	ready = .FALSE.
4555
4556	!
4557	!-- Default compensation point in special CASEs = 0:
4558	ccomp_tot = 0.0_wp
4559
4560	SELECT CASE( TRIM( compnam ) )
4561	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
4562	!
4563	!-- No separate resistances for HNO3; just one total canopy resistance:
4564	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
4565	!
4566	!-- T < 5 C and snow:
4567	rc_tot = 50.0_wp
4568	ELSE
4569	!
4570	!-- all other circumstances:
4571	rc_tot = 10.0_wp
4572	ENDIF
4573	ready = .TRUE.
4574
4575	CASE( 'NO', 'CO' )
4576	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
4577	rc_tot = 2000.0_wp
4578	ready = .TRUE.
4579	ELSEIF ( nwet == 1 ) THEN !< wet
4580	rc_tot = 2000.0_wp
4581	ready = .TRUE.
4582	ENDIF
4583	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4584	!
4585	!-- snow surface:
4586	IF ( nwet == 9 ) THEN
4587	!
4588	!-- To be activated when snow is implemented
4589	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
4590	ready = .TRUE.
4591	ENDIF
4592	CASE default
4593	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4594	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
4595	END SELECT
4596
4597	END SUBROUTINE rc_special
4598
4599
4600
4601	!-------------------------------------------------------------------
4602	!> rc_gw: compute external conductance
4603	!-------------------------------------------------------------------
4604	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
4605
4606	IMPLICIT NONE
4607
4608	!
4609	!-- Input/output variables:
4610	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4611
4612	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4613	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
4614	!< iratns = 1: low NH3/SO2
4615	!< iratns = 2: high NH3/SO2
4616	!< iratns = 3: very low NH3/SO2
4617
4618	LOGICAL, INTENT(IN) :: sai_present
4619
4620	REAL(wp), INTENT(IN) :: t !< temperature (C)
4621	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4622	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
4623
4624	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4625
4626
4627	SELECT CASE( TRIM( compnam ) )
4628
4629	CASE( 'NO2' )
4630	CALL rw_constant( 2000.0_wp, sai_present, gw )
4631
4632	CASE( 'NO', 'CO' )
4633	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
4634
4635	CASE( 'O3' )
4636	CALL rw_constant( 2500.0_wp, sai_present, gw )
4637
4638	CASE( 'SO2' )
4639	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
4640
4641	CASE( 'NH3' )
4642	CALL rw_nh3_sutton( t, rh, sai_present, gw )
4643
4644	!
4645	!-- conversion from leaf resistance to canopy resistance by multiplying with sai:
4646	gw = sai * gw
4647
4648	CASE default
4649	message_string = 'Component '// TRIM(compnam) // ' not supported'
4650	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
4651	END SELECT
4652
4653	END SUBROUTINE rc_gw
4654
4655
4656
4657	!-------------------------------------------------------------------
4658	!> rw_so2: compute external leaf conductance for SO2
4659	!-------------------------------------------------------------------
4660	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
4661
4662	IMPLICIT NONE
4663
4664	!
4665	!-- Input/output variables:
4666	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4667	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
4668	!< iratns = 1: low NH3/SO2
4669	!< iratns = 2: high NH3/SO2
4670	!< iratns = 3: very low NH3/SO2
4671	LOGICAL, INTENT(IN) :: sai_present
4672
4673	REAL(wp), INTENT(IN) :: t !< temperature (C)
4674	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4675
4676	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4677
4678	!
4679	!-- Local variables:
4680	REAL(wp) :: rw !< external leaf resistance (s/m)
4681
4682
4683	!
4684	!-- Check if vegetation present:
4685	IF ( sai_present ) THEN
4686
4687	IF ( nwet == 0 ) THEN
4688	!--------------------------
4689	! dry surface
4690	!--------------------------
4691	! T > -1 C
4692	IF ( t > -1.0_wp ) THEN
4693	IF ( rh < 81.3_wp ) THEN
4694	rw = 25000.0_wp * exp( -0.0693_wp * rh )
4695	ELSE
4696	rw = 0.58e12 * exp( -0.278_wp * rh ) + 10.0_wp
4697	ENDIF
4698	ELSE
4699	! -5 C < T <= -1 C
4700	IF ( t > -5.0_wp ) THEN
4701	rw = 200.0_wp
4702	ELSE
4703	! T <= -5 C
4704	rw = 500.0_wp
4705	ENDIF
4706	ENDIF
4707	ELSE
4708	!--------------------------
4709	! wet surface
4710	!--------------------------
4711	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
4712	ENDIF
4713
4714	! very low NH3/SO2 ratio:
4715	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
4716
4717	! Conductance:
4718	gw = 1.0_wp / rw
4719	ELSE
4720	! no vegetation:
4721	gw = 0.0_wp
4722	ENDIF
4723
4724	END SUBROUTINE rw_so2
4725
4726
4727
4728	!-------------------------------------------------------------------
4729	!> rw_nh3_sutton: compute external leaf conductance for NH3,
4730	!> following Sutton & Fowler, 1993
4731	!-------------------------------------------------------------------
4732	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
4733
4734	IMPLICIT NONE
4735
4736	!
4737	!-- Input/output variables:
4738	LOGICAL, INTENT(IN) :: sai_present
4739
4740	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
4741	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4742
4743	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4744
4745	!
4746	!-- Local variables:
4747	REAL(wp) :: rw !< external leaf resistance (s/m)
4748	REAL(wp) :: sai_grass_haarweg !< surface area index at experimental site Haarweg
4749
4750	!
4751	!-- Fix sai_grass at value valid for Haarweg data for which gamma_w parametrization is derived
4752	sai_grass_haarweg = 3.5_wp
4753
4754	!
4755	!-- Calculation rw:
4756	! 100 - rh
4757	! rw = 2.0 * exp(----------)
4758	! 12
4759
4760	IF ( sai_present ) THEN
4761
4762	! External resistance according to Sutton & Fowler, 1993
4763	rw = 2.0_wp * exp( ( 100.0_wp - rh ) / 12.0_wp )
4764	rw = sai_grass_haarweg * rw
4765
4766	! Frozen soil (from Depac v1):
4767	IF ( tsurf < 0.0_wp ) rw = 200.0_wp
4768
4769	! Conductance:
4770	gw = 1.0_wp / rw
4771	ELSE
4772	! no vegetation:
4773	gw = 0.0_wp
4774	ENDIF
4775
4776	END SUBROUTINE rw_nh3_sutton
4777
4778
4779
4780	!-------------------------------------------------------------------
4781	!> rw_constant: compute constant external leaf conductance
4782	!-------------------------------------------------------------------
4783	SUBROUTINE rw_constant( rw_val, sai_present, gw )
4784
4785	IMPLICIT NONE
4786
4787	!
4788	!-- Input/output variables:
4789	LOGICAL, INTENT(IN) :: sai_present
4790
4791	REAL(wp), INTENT(IN) :: rw_val !< constant value of Rw
4792
4793	REAL(wp), INTENT(OUT) :: gw !< wernal leaf conductance (m/s)
4794
4795	!
4796	!-- Compute conductance:
4797	IF ( sai_present .AND. .NOT.missing(rw_val) ) THEN
4798	gw = 1.0_wp / rw_val
4799	ELSE
4800	gw = 0.0_wp
4801	ENDIF
4802
4803	END SUBROUTINE rw_constant
4804
4805
4806
4807	!-------------------------------------------------------------------
4808	!> rc_gstom: compute stomatal conductance
4809	!-------------------------------------------------------------------
4810	SUBROUTINE rc_gstom( icmp, compnam, lu, lai_present, lai, glrad, sinphi, t, rh, diffc, gstom, p )
4811
4812	IMPLICIT NONE
4813
4814	!
4815	!-- input/output variables:
4816	CHARACTER(len=*), INTENT(IN) :: compnam !< component name
4817
4818	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4819	INTEGER(iwp), INTENT(IN) :: lu !< land use type , lu = 1,...,nlu
4820
4821	LOGICAL, INTENT(IN) :: lai_present
4822
4823	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
4824	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
4825	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4826	REAL(wp), INTENT(IN) :: t !< temperature (C)
4827	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4828	REAL(wp), INTENT(IN) :: diffc !< diffusion coefficient of the gas involved
4829
4830	REAL(wp), OPTIONAL,INTENT(IN) :: p !< pressure (Pa)
4831
4832	REAL(wp), INTENT(OUT) :: gstom !< stomatal conductance (m/s)
4833
4834	!
4835	!-- Local variables
4836	REAL(wp) :: vpd !< vapour pressure deficit (kPa)
4837
4838	REAL(wp), PARAMETER :: dO3 = 0.13e-4 !< diffusion coefficient of ozon (m2/s)
4839
4840
4841	SELECT CASE( TRIM(compnam) )
4842
4843	CASE( 'NO', 'CO' )
4844	!
4845	!-- For no stomatal uptake is neglected:
4846	gstom = 0.0_wp
4847
4848	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4849
4850	!
4851	!-- if vegetation present:
4852	IF ( lai_present ) THEN
4853
4854	IF ( glrad > 0.0_wp ) THEN
4855	CALL rc_get_vpd( t, rh, vpd )
4856	CALL rc_gstom_emb( lu, glrad, t, vpd, lai_present, lai, sinphi, gstom, p )
4857	gstom = gstom * diffc / dO3 !< Gstom of Emberson is derived for ozone
4858	ELSE
4859	gstom = 0.0_wp
4860	ENDIF
4861	ELSE
4862	!
4863	!--no vegetation; zero conductance (infinite resistance):
4864	gstom = 0.0_wp
4865	ENDIF
4866
4867	CASE default
4868	message_string = 'Component '// TRIM(compnam) // ' not supported'
4869	CALL message( 'rc_gstom', 'CM0459', 1, 2, 0, 6, 0 )
4870	END SELECT
4871
4872	END SUBROUTINE rc_gstom
4873
4874
4875
4876	!-------------------------------------------------------------------
4877	!> rc_gstom_emb: stomatal conductance according to Emberson
4878	!-------------------------------------------------------------------
4879	SUBROUTINE rc_gstom_emb( lu, glrad, T, vpd, lai_present, lai, sinp, Gsto, p )
4880	!
4881	!-- History
4882	!> Original code from Lotos-Euros, TNO, M. Schaap
4883	!> 2009-08, M.C. van Zanten, Rivm
4884	!> Updated and extended.
4885	!> 2009-09, Arjo Segers, TNO
4886	!> Limitted temperature influence to range to avoid
4887	!> floating point exceptions.
4888	!
4889	!> Method
4890	!
4891	!> Code based on Emberson et al, 2000, Env. Poll., 403-413
4892	!> Notation conform Unified EMEP Model Description Part 1, ch 8
4893	!
4894	!> In the calculation of f_light the modification of L. Zhang 2001, AE to the PARshade and PARsun
4895	!> parametrizations of Norman 1982 are applied
4896	!
4897	!> f_phen and f_SWP are set to 1
4898	!
4899	!> Land use types DEPAC versus Emberson (Table 5.1, EMEP model description)
4900	!> DEPAC Emberson
4901	!> 1 = grass GR = grassland
4902	!> 2 = arable land TC = temperate crops ( lai according to RC = rootcrops)
4903	!< 3 = permanent crops TC = temperate crops ( lai according to RC = rootcrops)
4904	!< 4 = coniferous forest CF = tempareate/boREAL(wp) coniferous forest
4905	!> 5 = deciduous forest DF = temperate/boREAL(wp) deciduous forest
4906	!> 6 = water W = water
4907	!> 7 = urban U = urban
4908	!> 8 = other GR = grassland
4909	!> 9 = desert DE = desert
4910
4911	IMPLICIT NONE
4912
4913	!
4914	!-- Emberson specific declarations
4915
4916	!
4917	!-- Input/output variables:
4918	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4919
4920	LOGICAL, INTENT(IN) :: lai_present
4921
4922	REAL(wp), INTENT(IN) :: glrad !< global radiation (W/m2)
4923	REAL(wp), INTENT(IN) :: t !< temperature (C)
4924	REAL(wp), INTENT(IN) :: vpd !< vapour pressure deficit (kPa)
4925
4926	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
4927	REAL(wp), INTENT(IN) :: sinp !< sin of solar elevation angle
4928
4929	REAL(wp), OPTIONAL, INTENT(IN) :: p !< pressure (Pa)
4930
4931	REAL(wp), INTENT(OUT) :: gsto !< stomatal conductance (m/s)
4932
4933	!
4934	!-- Local variables:
4935	REAL(wp) :: f_light
4936	REAL(wp) :: f_phen
4937	REAL(wp) :: f_temp
4938	REAL(wp) :: f_vpd
4939	REAL(wp) :: f_swp
4940	REAL(wp) :: bt
4941	REAL(wp) :: f_env
4942	REAL(wp) :: pardir
4943	REAL(wp) :: pardiff
4944	REAL(wp) :: parshade
4945	REAL(wp) :: parsun
4946	REAL(wp) :: laisun
4947	REAL(wp) :: laishade
4948	REAL(wp) :: sinphi
4949	REAL(wp) :: pres
4950	REAL(wp), PARAMETER :: p_sealevel = 1.01325e05 !< Pa
4951
4952
4953	!
4954	!-- Check whether vegetation is present:
4955	IF ( lai_present ) THEN
4956
4957	! calculation of correction factors for stomatal conductance
4958	IF ( sinp <= 0.0_wp ) THEN
4959	sinphi = 0.0001_wp
4960	ELSE
4961	sinphi = sinp
4962	END IF
4963
4964	!
4965	!-- ratio between actual and sea-level pressure is used
4966	!-- to correct for height in the computation of par;
4967	!-- should not exceed sea-level pressure therefore ...
4968	IF ( present(p) ) THEN
4969	pres = min( p, p_sealevel )
4970	ELSE
4971	pres = p_sealevel
4972	ENDIF
4973
4974	!
4975	!-- direct and diffuse par, Photoactive (=visible) radiation:
4976	CALL par_dir_diff( glrad, sinphi, pres, p_sealevel, pardir, pardiff )
4977
4978	!
4979	!-- par for shaded leaves (canopy averaged):
4980	parshade = pardiff * exp( -0.5 * lai*0.7 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Norman,1982
4981	IF ( glrad > 200.0_wp .AND. lai > 2.5_wp ) THEN
4982	parshade = pardiff * exp( -0.5 * lai*0.8 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Zhang et al., 2001
4983	END IF
4984
4985	!
4986	!-- par for sunlit leaves (canopy averaged):
4987	!-- alpha -> mean angle between leaves and the sun is fixed at 60 deg -> i.e. cos alpha = 0.5
4988	parsun = pardir * 0.5/sinphi + parshade !< Norman, 1982
4989	IF ( glrad > 200.0_wp .AND. lai > 2.5_wp ) THEN
4990	parsun = pardir*0.8 0.5 / sinphi + parshade !< Zhang et al., 2001
4991	END IF
4992
4993	!
4994	!-- leaf area index for sunlit and shaded leaves:
4995	IF ( sinphi > 0 ) THEN
4996	laisun = 2 * sinphi * ( 1 - exp( -0.5 * lai / sinphi ) )
4997	laishade = lai - laisun
4998	ELSE
4999	laisun = 0
5000	laishade = lai
5001	END IF
5002
5003	f_light = ( laisun * ( 1 - exp( -1.0_wp * alpha(lu) * parsun ) ) + &
5004	laishade * ( 1 - exp( -1.0_wp * alpha(lu) * parshade ) ) ) / lai
5005
5006	f_light = MAX(f_light,f_min(lu))
5007
5008	!
5009	!-- temperature influence; only non-zero within range [tmin,tmax]:
5010	IF ( ( tmin(lu) < t ) .AND. ( t < tmax(lu) ) ) THEN
5011	bt = ( tmax(lu) - topt(lu) ) / ( topt(lu) - tmin(lu) )
5012	f_temp = ( ( t - tmin(lu) ) / ( topt(lu) - tmin(lu) ) ) * ( ( tmax(lu) - t ) / ( tmax(lu) - topt(lu) ) )**bt
5013	ELSE
5014	f_temp = 0.0_wp
5015	END IF
5016	f_temp = MAX( f_temp, f_min(lu) )
5017
5018	! vapour pressure deficit influence
5019	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) ) )
5020	f_vpd = MAX( f_vpd, f_min(lu) )
5021
5022	f_swp = 1.0_wp
5023
5024	! influence of phenology on stom. conductance
5025	! ignored for now in DEPAC since influence of f_phen on lu classes in use is negligible.
5026	! When other EMEP classes (e.g. med. broadleaf) are used f_phen might be too important to ignore
5027	f_phen = 1.0_wp
5028
5029	! evaluate total stomatal conductance
5030	f_env = f_temp * f_vpd * f_swp
5031	f_env = MAX( f_env,f_min(lu) )
5032	gsto = g_max(lu) * f_light * f_phen * f_env
5033
5034	! gstom expressed per m2 leafarea;
5035	! this is converted with lai to m2 surface.
5036	gsto = lai * gsto ! in m/s
5037
5038	ELSE
5039	gsto = 0.0_wp
5040	ENDIF
5041
5042	END SUBROUTINE rc_gstom_emb
5043
5044
5045
5046	!-------------------------------------------------------------------
5047	!> par_dir_diff
5048	!
5049	!> Weiss, A., Norman, J.M. (1985) Partitioning solar radiation into direct and
5050	!> diffuse, visible and near-infrared components. Agric. Forest Meteorol.
5051	!> 34, 205-213.
5052	!
5053	!> From a SUBROUTINE obtained from Leiming Zhang,
5054	!> Meteorological Service of Canada
5055	!
5056	!> Leiming uses solar irradiance. This should be equal to global radiation and
5057	!> Willem Asman set it to global radiation
5058	!>
5059	!> @todo Check/connect/replace with radiation_model_mod variables
5060	!-------------------------------------------------------------------
5061	SUBROUTINE par_dir_diff( glrad, sinphi, pres, pres_0, par_dir, par_diff )
5062
5063	IMPLICIT NONE
5064
5065	REAL(wp), INTENT(IN) :: glrad !< global radiation (W m-2)
5066	REAL(wp), INTENT(IN) :: sinphi !< sine of the solar elevation
5067	REAL(wp), INTENT(IN) :: pres !< actual pressure (to correct for height) (Pa)
5068	REAL(wp), INTENT(IN) :: pres_0 !< pressure at sea level (Pa)
5069
5070	REAL(wp), INTENT(OUT) :: par_dir !< par direct : visible (photoactive) direct beam radiation (W m-2)
5071	REAL(wp), INTENT(OUT) :: par_diff !< par diffuse: visible (photoactive) diffuse radiation (W m-2)
5072
5073
5074	REAL(wp) :: sv !< total visible radiation
5075	REAL(wp) :: fv !< par direct beam fraction (dimensionless)
5076	REAL(wp) :: ratio !< ratio measured to potential solar radiation (dimensionless)
5077	REAL(wp) :: rdm !< potential direct beam near-infrared radiation (W m-2); "potential" means clear-sky
5078	REAL(wp) :: rdn !< potential diffuse near-infrared radiation (W m-2)
5079	REAL(wp) :: rdu !< visible (par) direct beam radiation (W m-2)
5080	REAL(wp) :: rdv !< potential visible (par) diffuse radiation (W m-2)
5081	REAL(wp) :: rn !< near-infrared radiation (W m-2)
5082	REAL(wp) :: rv !< visible radiation (W m-2)
5083	REAL(wp) :: ww !< water absorption in the near infrared for 10 mm of precipitable water
5084
5085
5086
5087	!
5088	!-- Calculate visible (PAR) direct beam radiation
5089	!-- 600 W m-2 represents average amount of par (400-700 nm wavelength)
5090	!-- at the top of the atmosphere; this is roughly 0.45*solar constant (solar constant=1320 Wm-2)
5091	rdu = 600.0_wp* exp( -0.185_wp * ( pres / pres_0 ) / sinphi ) * sinphi
5092
5093	!
5094	!-- Calculate potential visible diffuse radiation
5095	rdv = 0.4_wp * ( 600.0_wp - rdu ) * sinphi
5096
5097	!
5098	!-- Calculate the water absorption in the-near infrared
5099	ww = 1320 * 10*( -1.195_wp + 0.4459_wp log10( 1.0_wp / sinphi ) - 0.0345_wp * ( log10( 1.0_wp / sinphi ) )**2 )
5100
5101	!
5102	!-- Calculate potential direct beam near-infrared radiation
5103	rdm = (720.0_wp * exp(-0.06_wp * (pres / pres_0) / sinphi ) - ww ) * sinphi !< 720 = solar constant - 600
5104
5105	!
5106	!-- Calculate potential diffuse near-infrared radiation
5107	rdn = 0.6_wp * ( 720 - rdm - ww ) * sinphi
5108
5109	!
5110	!-- Compute visible and near-infrared radiation
5111	rv = MAX( 0.1_wp, rdu + rdv )
5112	rn = MAX( 0.01_wp, rdm + rdn )
5113
5114	!
5115	!-- Compute ratio between input global radiation and total radiation computed here
5116	ratio = MIN( 0.89_wp, glrad / ( rv + rn ) )
5117
5118	!
5119	!-- Calculate total visible radiation
5120	sv = ratio * rv
5121
5122	!
5123	!-- Calculate fraction of par in the direct beam
5124	fv = MIN( 0.99_wp, ( 0.9_wp - ratio ) / 0.7_wp ) !< help variable
5125	fv = MAX( 0.01_wp, rdu / rv * ( 1.0_wp - fv**0.6667_wp ) ) !< fraction of par in the direct beam
5126
5127	!
5128	!-- Compute direct and diffuse parts of par
5129	par_dir = fv * sv
5130	par_diff = sv - par_dir
5131
5132	END SUBROUTINE par_dir_diff
5133
5134
5135	!-------------------------------------------------------------------
5136	!> rc_get_vpd: get vapour pressure deficit (kPa)
5137	!-------------------------------------------------------------------
5138	SUBROUTINE rc_get_vpd( temp, relh, vpd )
5139
5140	IMPLICIT NONE
5141
5142	!
5143	!-- Input/output variables:
5144	REAL(wp), INTENT(IN) :: temp !< temperature (C)
5145	REAL(wp), INTENT(IN) :: relh !< relative humidity (%)
5146
5147	REAL(wp), INTENT(OUT) :: vpd !< vapour pressure deficit (kPa)
5148
5149	!
5150	!-- Local variables:
5151	REAL(wp) :: esat
5152
5153	!
5154	!-- fit parameters:
5155	REAL(wp), PARAMETER :: a1 = 6.113718e-01
5156	REAL(wp), PARAMETER :: a2 = 4.43839e-02
5157	REAL(wp), PARAMETER :: a3 = 1.39817e-03
5158	REAL(wp), PARAMETER :: a4 = 2.9295e-05
5159	REAL(wp), PARAMETER :: a5 = 2.16e-07
5160	REAL(wp), PARAMETER :: a6 = 3.0e-09
5161
5162	!
5163	!-- esat is saturation vapour pressure (kPa) at temp(C) following Monteith(1973)
5164	esat = a1 + a2 * temp + a3 * temp*2 + a4 temp*3 + a5 temp*4 + a6 temp**5
5165	vpd = esat * ( 1 - relh / 100 )
5166
5167	END SUBROUTINE rc_get_vpd
5168
5169
5170
5171	!-------------------------------------------------------------------
5172	!> rc_gsoil_eff: compute effective soil conductance
5173	!-------------------------------------------------------------------
5174	SUBROUTINE rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5175
5176	IMPLICIT NONE
5177
5178	!
5179	!-- Input/output variables:
5180	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5181	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,..., nlu
5182	INTEGER(iwp), INTENT(IN) :: nwet !< index for wetness
5183	!< nwet = 0 -> dry; nwet = 1 -> wet; nwet = 9 -> snow
5184	!< N.B. this routine cannot be called with nwet = 9,
5185	!< nwet = 9 should be handled outside this routine.
5186
5187	REAL(wp), INTENT(IN) :: sai !< surface area index
5188	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5189	REAL(wp), INTENT(IN) :: t !< temperature (C)
5190
5191	REAL(wp), INTENT(OUT) :: gsoil_eff !< effective soil conductance (m/s)
5192
5193	!
5194	!-- local variables:
5195	REAL(wp) :: rinc !< in canopy resistance (s/m)
5196	REAL(wp) :: rsoil_eff !< effective soil resistance (s/m)
5197
5198
5199	!
5200	!-- Soil resistance (numbers matched with lu_classes and component numbers)
5201	! grs ara crp cnf dec wat urb oth des ice sav trf wai med sem
5202	REAL(wp), PARAMETER :: rsoil(nlu_dep,ncmp) = reshape( (/ &
5203	1000., 200., 200., 200., 200., 2000., 400., 1000., 2000., 2000., 1000., 200., 2000., 200., 400., & !< O3
5204	1000., 1000., 1000., 1000., 1000., 10., 1000., 1000., 1000., 500., 1000., 1000., 10., 1000., 1000., & !< SO2
5205	1000., 1000., 1000., 1000., 1000., 2000., 1000., 1000., 1000., 2000., 1000., 1000., 2000., 1000., 1000., & !< NO2
5206	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< NO
5207	100., 100., 100., 100., 100., 10., 100., 100., 100., 1000., 100., 100., 10., 100., 100., & !< NH3
5208	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< CO
5209	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< NO3
5210	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< HNO3
5211	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< N2O5
5212	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999. /),& !< H2O2
5213	(/nlu_dep,ncmp/) )
5214
5215	!
5216	!-- For o3 so2 no2 no nh3 co no3 hno3 n2o5 h2o2
5217	REAL(wp), PARAMETER :: rsoil_wet(ncmp) = (/2000., 10. , 2000., -999., 10. , -999., -999., -999., -999., -999./)
5218	REAL(wp), PARAMETER :: rsoil_frozen(ncmp) = (/2000., 500., 2000., -999., 1000., -999., -999., -999., -999., -999./)
5219
5220
5221
5222	!
5223	!-- Compute in canopy (in crop) resistance:
5224	CALL rc_rinc( lu, sai, ust, rinc )
5225
5226	!
5227	!-- Check for missing deposition path:
5228	IF ( missing(rinc) ) THEN
5229	rsoil_eff = -9999.0_wp
5230	ELSE
5231	!
5232	!-- Frozen soil (temperature below 0):
5233	IF ( t < 0.0_wp ) THEN
5234	IF ( missing( rsoil_frozen( icmp ) ) ) THEN
5235	rsoil_eff = -9999.0_wp
5236	ELSE
5237	rsoil_eff = rsoil_frozen( icmp ) + rinc
5238	ENDIF
5239	ELSE
5240	!
5241	!-- Non-frozen soil; dry:
5242	IF ( nwet == 0 ) THEN
5243	IF ( missing( rsoil( lu, icmp ) ) ) THEN
5244	rsoil_eff = -9999.0_wp
5245	ELSE
5246	rsoil_eff = rsoil( lu, icmp ) + rinc
5247	ENDIF
5248
5249	!
5250	!-- Non-frozen soil; wet:
5251	ELSEIF ( nwet == 1 ) THEN
5252	IF ( missing( rsoil_wet( icmp ) ) ) THEN
5253	rsoil_eff = -9999.0_wp
5254	ELSE
5255	rsoil_eff = rsoil_wet( icmp ) + rinc
5256	ENDIF
5257	ELSE
5258	message_string = 'nwet can only be 0 or 1'
5259	CALL message( 'rc_gsoil_eff', 'CM0460', 1, 2, 0, 6, 0 )
5260	ENDIF
5261	ENDIF
5262	ENDIF
5263
5264	!
5265	!-- Compute conductance:
5266	IF ( rsoil_eff > 0.0_wp ) THEN
5267	gsoil_eff = 1.0_wp / rsoil_eff
5268	ELSE
5269	gsoil_eff = 0.0_wp
5270	ENDIF
5271
5272	END SUBROUTINE rc_gsoil_eff
5273
5274
5275	!-------------------------------------------------------------------
5276	!> rc_rinc: compute in canopy (or in crop) resistance
5277	!> van Pul and Jacobs, 1993, BLM
5278	!-------------------------------------------------------------------
5279	SUBROUTINE rc_rinc( lu, sai, ust, rinc )
5280
5281	IMPLICIT NONE
5282
5283	!
5284	!-- Input/output variables:
5285	INTEGER(iwp), INTENT(IN) :: lu !< land use class, lu = 1, ..., nlu
5286
5287	REAL(wp), INTENT(IN) :: sai !< surface area index
5288	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5289
5290	REAL(wp), INTENT(OUT) :: rinc !< in canopy resistance (s/m)
5291
5292	!
5293	!-- b = empirical constant for computation of rinc (in canopy resistance) (= 14 m-1 or -999 if not applicable)
5294	!-- h = vegetation height (m) gra ara crop con dec wat urb oth des ice sav trf wai med semi
5295	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: b = (/ -999, 14, 14, 14, 14, -999, -999, -999, -999, -999, -999, 14, -999, &
5296	14, 14 /)
5297	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: h = (/ -999, 1, 1, 20, 20, -999, -999, -999, -999, -999, -999, 20, -999, &
5298	1 , 1 /)
5299
5300	!
5301	!-- Compute Rinc only for arable land, perm. crops, forest; otherwise Rinc = 0:
5302	IF ( b(lu) > 0.0_wp ) THEN
5303	!
5304	!-- Check for u* > 0 (otherwise denominator = 0):
5305	IF ( ust > 0.0_wp ) THEN
5306	rinc = b(lu) * h(lu) * sai/ust
5307	ELSE
5308	rinc = 1000.0_wp
5309	ENDIF
5310	ELSE
5311	IF ( lu == ilu_grass .OR. lu == ilu_other ) THEN
5312	rinc = -999.0_wp !< no deposition path for grass, other, and semi-natural
5313	ELSE
5314	rinc = 0.0_wp !< no in-canopy resistance
5315	ENDIF
5316	ENDIF
5317
5318	END SUBROUTINE rc_rinc
5319
5320
5321
5322	!-------------------------------------------------------------------
5323	!> rc_rctot: compute total canopy (or surface) resistance Rc
5324	!-------------------------------------------------------------------
5325	SUBROUTINE rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5326
5327	IMPLICIT NONE
5328
5329	!
5330	!-- Input/output variables:
5331	REAL(wp), INTENT(IN) :: gstom !< stomatal conductance (s/m)
5332	REAL(wp), INTENT(IN) :: gsoil_eff !< effective soil conductance (s/m)
5333	REAL(wp), INTENT(IN) :: gw !< external leaf conductance (s/m)
5334
5335	REAL(wp), INTENT(OUT) :: gc_tot !< total canopy conductance (m/s)
5336	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5337
5338	!
5339	!-- Total conductance:
5340	gc_tot = gstom + gsoil_eff + gw
5341
5342	!
5343	!-- Total resistance (note: gw can be negative, but no total emission allowed here):
5344	IF ( gc_tot <= 0.0_wp .OR. gw < 0.0_wp ) THEN
5345	rc_tot = -9999.0_wp
5346	ELSE
5347	rc_tot = 1.0_wp / gc_tot
5348	ENDIF
5349
5350	END SUBROUTINE rc_rctot
5351
5352
5353
5354	!-------------------------------------------------------------------
5355	!> rc_comp_point_rc_eff: calculate the effective resistance Rc
5356	!> based on one or more compensation points
5357	!-------------------------------------------------------------------
5358	!
5359	!> NH3rc (see depac v3.6 is based on Avero workshop Marc Sutton. p. 173.
5360	!> Sutton 1998 AE 473-480)
5361	!>
5362	!> Documentation by Ferd Sauter, 2008; see also documentation block in header of depac subroutine.
5363	!> FS 2009-01-29: variable names made consistent with DEPAC
5364	!> FS 2009-03-04: use total compensation point
5365	!>
5366	!> C: with total compensation point ! D: approximation of C
5367	!> ! with classical approach
5368	!> zr --------- Catm ! zr --------- Catm
5369	!> \| ! \|
5370	!> Ra ! Ra
5371	!> \| ! \|
5372	!> Rb ! Rb
5373	!> \| ! \|
5374	!> z0 --------- Cc ! z0 --------- Cc
5375	!> \| ! \|
5376	!> Rc ! Rc_eff
5377	!> \| ! \|
5378	!> --------- Ccomp_tot ! --------- C=0
5379	!>
5380	!>
5381	!> The effective Rc is defined such that instead of using
5382	!>
5383	!> F = -vd*[Catm - Ccomp_tot] (1)
5384	!>
5385	!> we can use the 'normal' flux formula
5386	!>
5387	!> F = -vd'*Catm, (2)
5388	!>
5389	!> with vd' = 1/(Ra + Rb + Rc') (3)
5390	!>
5391	!> and Rc' the effective Rc (rc_eff).
5392	!> (Catm - Ccomp_tot)
5393	!> vd'Catm = vd(Catm - Ccomp_tot) <=> vd' = vd* ------------------
5394	!> Catm
5395	!>
5396	!> (Catm - Ccomp_tot)
5397	!> 1/(Ra + Rb + Rc') = (1/Ra + Rb + Rc) * ------------------
5398	!> Catm
5399	!>
5400	!> Catm
5401	!> (Ra + Rb + Rc') = (Ra + Rb + Rc) * ------------------
5402	!> (Catm - Ccomp_tot)
5403	!>
5404	!> Catm
5405	!> Rc' = (Ra + Rb + Rc) * ------------------ - Ra - Rb
5406	!> (Catm - Ccomp_tot)
5407	!>
5408	!> Catm Catm
5409	!> Rc' = (Ra + Rb) [------------------ - 1 ] + Rc * ------------------
5410	!> (Catm - Ccomp_tot) (Catm - Ccomp_tot)
5411	!>
5412	!> Rc' = [(Ra + Rb)Ccomp_tot + RcCatm ] / (Catm - Ccomp_tot)
5413	!>
5414	! -------------------------------------------------------------------------------------------
5415
5416	SUBROUTINE rc_comp_point_rc_eff( ccomp_tot, catm, ra, rb, rc_tot, rc_eff )
5417
5418	IMPLICIT NONE
5419
5420	!
5421	!-- Input/output variables:
5422	REAL(wp), INTENT(IN) :: ccomp_tot !< total compensation point (weighed average of separate compensation points) (ug/m3)
5423	REAL(wp), INTENT(IN) :: catm !< atmospheric concentration (ug/m3)
5424	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
5425	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
5426	REAL(wp), INTENT(IN) :: rc_tot !< total canopy resistance (s/m)
5427
5428	REAL(wp), INTENT(OUT) :: rc_eff !< effective total canopy resistance (s/m)
5429
5430	!
5431	!-- Compute effective resistance:
5432	IF ( ccomp_tot == 0.0_wp ) THEN
5433	!
5434	!-- trace with no compensiation point ( or compensation point equal to zero)
5435	rc_eff = rc_tot
5436
5437	ELSE IF ( ccomp_tot > 0.0_wp .AND. ( abs( catm - ccomp_tot ) < 1.e-8 ) ) THEN
5438	!
5439	!--surface concentration (almost) equal to atmospheric concentration
5440	!-- no exchange between surface and atmosphere, infinite RC --> vd=0
5441	rc_eff = 9999999999.0_wp
5442
5443	ELSE IF ( ccomp_tot > 0.0_wp ) THEN
5444	!
5445	!-- compensation point available, calculate effective resistance
5446	rc_eff = ( ( ra + rb ) * ccomp_tot + rc_tot * catm ) / ( catm - ccomp_tot )
5447
5448	ELSE
5449	rc_eff = -999.0_wp
5450	message_string = 'This should not be possible, check ccomp_tot'
5451	CALL message( 'rc_comp_point_rc_eff', 'CM0461', 1, 2, 0, 6, 0 )
5452	ENDIF
5453
5454	RETURN
5455
5456	END SUBROUTINE rc_comp_point_rc_eff
5457
5458
5459
5460	!-------------------------------------------------------------------
5461	!> missing: check for data that correspond with a missing deposition path
5462	!> this data is represented by -999
5463	!-------------------------------------------------------------------
5464
5465	LOGICAL function missing( x )
5466
5467	REAL(wp), INTENT(IN) :: x
5468
5469	!
5470	!-- bandwidth for checking (in)equalities of floats
5471	REAL(wp), PARAMETER :: eps = 1.0e-5
5472
5473	missing = (abs(x + 999.0_wp) <= eps)
5474
5475	END function missing
5476
5477
5478
5479	ELEMENTAL FUNCTION sedimentation_velocity( rhopart, partsize, slipcor, visc ) RESULT( vs )
5480
5481
5482	IMPLICIT NONE
5483
5484	!
5485	!-- in/out
5486
5487	REAL(wp), INTENT(IN) :: rhopart !< particle density (kg/m3)
5488	REAL(wp), INTENT(IN) :: partsize !< particle size (m)
5489	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor (m)
5490	REAL(wp), INTENT(IN) :: visc !< viscosity
5491
5492	REAL(wp) :: vs
5493
5494	!
5495	!-- acceleration of gravity:
5496	REAL(wp), PARAMETER :: grav = 9.80665 !< m/s2
5497
5498
5499
5500	!
5501	!-- sedimentation velocity
5502	vs = rhopart * ( partsize*2.0_wp ) grav * slipcor / ( 18.0_wp * visc )
5503
5504	END FUNCTION sedimentation_velocity
5505
5506
5507	!------------------------------------------------------------------------
5508	!> Boundary-layer deposition resistance following Zhang (2001)
5509	!------------------------------------------------------------------------
5510	SUBROUTINE drydepo_aero_zhang_vd( vd, Rs, vs1, partsize, slipcor, nwet, tsurf, dens1, viscos1, &
5511	luc, ftop_lu, ustar_lu )
5512
5513
5514	IMPLICIT NONE
5515
5516	! -- in/out
5517
5518	INTEGER(iwp), INTENT(IN) :: nwet !< 1=rain, 9=snowcover
5519	INTEGER(iwp), INTENT(IN) :: luc !< DEPAC LU
5520
5521	REAL(wp), INTENT(IN) :: vs1 !< sedimentation velocity in lowest layer
5522	REAL(wp), INTENT(IN) :: partsize !< particle diameter (m)
5523	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor
5524	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (K)
5525	REAL(wp), INTENT(IN) :: dens1 !< air density (kg/m3) in lowest layer
5526	REAL(wp), INTENT(IN) :: viscos1 !< air viscosity in lowest layer
5527	REAL(wp), INTENT(IN) :: ftop_lu !< atmospheric resistnace Ra
5528	REAL(wp), INTENT(IN) :: ustar_lu !< friction velocity u*
5529
5530	REAL(wp), INTENT(OUT) :: vd !< deposition velocity (m/s)
5531	REAL(wp), INTENT(OUT) :: Rs !< sedimentaion resistance (s/m)
5532
5533
5534	!
5535	!-- constants
5536
5537	REAL(wp), PARAMETER :: grav = 9.80665 !< acceleration of gravity (m/s2)
5538
5539	REAL(wp), PARAMETER :: beta = 2.0
5540	REAL(wp), PARAMETER :: epsilon0 = 3.0
5541	REAL(wp), PARAMETER :: kb = 1.38066e-23
5542	REAL(wp), PARAMETER :: pi = 3.141592654_wp !< pi
5543
5544	REAL(wp), PARAMETER :: alfa_lu(nlu_dep) = &
5545	(/1.2, 1.2, 1.2, 1.0, 1.0, 100.0, 1.5, 1.2, 50.0, 100.0, 1.2, 1.0, 100.0, 1.2, 50.0/)
5546	REAL(wp), PARAMETER :: gamma_lu(nlu_dep) = &
5547	(/0.54, 0.54, 0.54, 0.56, 0.56, 0.50, 0.56, 0.54, 0.58, 0.50, 0.54, 0.56, 0.50, 0.54, 0.54/)
5548	REAL(wp), PARAMETER ::A_lu(nlu_dep) = &
5549	(/3.0, 3.0, 2.0, 2.0, 7.0, -99., 10.0, 3.0, -99., -99., 3.0, 7.0, -99., 2.0, -99./)
5550	!
5551	!-- grass arabl crops conif decid water urba othr desr ice sav trf wai med sem
5552
5553	!
5554	!-- local
5555
5556	REAL(wp) :: kinvisc
5557	REAL(wp) :: diff_part
5558	REAL(wp) :: schmidt
5559	REAL(wp) :: stokes
5560	REAL(wp) :: Ebrown
5561	REAL(wp) :: Eimpac
5562	REAL(wp) :: Einterc
5563	REAL(wp) :: Reffic
5564
5565
5566	!
5567	!-- kinetic viscosity & diffusivity
5568	kinvisc = viscos1 / dens1 !< only needed at surface
5569
5570	diff_part = kb * tsurf * slipcor / ( 3 * pi * viscos1 * partsize )
5571
5572	!
5573	!-- Schmidt number
5574	schmidt = kinvisc / diff_part
5575
5576	!
5577	!-- calculate collection efficiencie E
5578	Ebrown = Schmidt**( -gamma_lu(luc) ) !< Brownian diffusion
5579	!
5580	!-- determine Stokes number, interception efficiency
5581	!-- and sticking efficiency R (1 = no rebound)
5582	IF ( luc == ilu_ice .OR. nwet==9 .OR. luc == ilu_water_sea .OR. luc == ilu_water_inland ) THEN
5583	stokes = vs1 * ustar_lu*2 / ( grav kinvisc )
5584	Einterc = 0.0_wp
5585	Reffic = 1.0_wp
5586	ELSE IF ( luc == ilu_other .OR. luc == ilu_desert ) THEN !<tundra of desert
5587	stokes = vs1 * ustar_lu*2 / ( grav kinvisc )
5588	Einterc = 0.0_wp
5589	Reffic = exp( -Stokes**0.5_wp )
5590	ELSE
5591	stokes = vs1 * ustar_lu / (grav * A_lu(luc) * 1.e-3)
5592	Einterc = 0.5_wp * ( partsize / (A_lu(luc) * 1e-3 ) )**2
5593	Reffic = exp( -Stokes**0.5_wp )
5594	END IF
5595	!
5596	!-- when surface is wet all particles do not rebound:
5597	IF ( nwet==1 ) Reffic = 1.0_wp
5598	!
5599	!-- determine impaction efficiency:
5600	Eimpac = ( stokes / ( alfa_lu(luc) + stokes ) )**beta
5601
5602	!
5603	!-- sedimentation resistance:
5604	Rs = 1.0_wp / ( epsilon0 * ustar_lu * ( Ebrown + Eimpac + Einterc ) * Reffic )
5605
5606	!
5607	!-- deposition velocity according to Seinfeld and Pandis (2006; eq 19.7):
5608	!
5609	! 1
5610	! vd = ------------------ + vs
5611	! Ra + Rs + RaRsvs
5612	!
5613	!-- where: Rs = Rb (in Seinfeld and Pandis, 2006)
5614	!
5615	!
5616
5617	vd = 1.0_wp / ( ftop_lu + Rs + ftop_lu * Rs * vs1) + vs1
5618
5619
5620	END SUBROUTINE drydepo_aero_zhang_vd
5621
5622
5623	!-------------------------------------------------------------------------------------
5624	!> Compute quasi-laminar boundary layer resistance as a function of landuse and tracer
5625	!> Original EMEP formulation by (Simpson et al, 2003) is used
5626	!-------------------------------------------------------------------------------------
5627	SUBROUTINE get_rb_cell( is_water, z0h, ustar, diffc, Rb )
5628
5629
5630	IMPLICIT NONE
5631
5632	!-- in/out
5633
5634	LOGICAL , INTENT(IN) :: is_water
5635
5636	REAL(wp), INTENT(IN) :: z0h !< roughness length for heat
5637	REAL(wp), INTENT(IN) :: ustar !< friction velocity
5638	REAL(wp), INTENT(IN) :: diffc !< coefficient of diffusivity
5639
5640	REAL(wp), INTENT(OUT) :: Rb !< boundary layer resistance
5641
5642	!
5643	!-- const
5644
5645	REAL(wp), PARAMETER :: thk = 0.19e-4 !< thermal diffusivity of dry air 20 C
5646	REAL(wp), PARAMETER :: kappa_stab = 0.35 !< von Karman constant
5647
5648
5649	!
5650	!-- Use Simpson et al. (2003)
5651	!-- @TODO: Check Rb over water calculation, until then leave commented lines
5652	!IF ( is_water ) THEN
5653	! org: Rb = 1.0_wp / (kappa_stabMAX(0.01_wp,ustar)) log(z0h/diffckappa_stabMAX(0.01_wp,ustar))
5654	! Rb = 1.0_wp / (kappa_stabMAX(0.1_wp,ustar)) log(z0h/diffckappa_stabMAX(0.1_wp,ustar))
5655	!ELSE
5656	Rb = 5.0_wp / MAX( 0.01_wp, ustar ) * ( thk / diffc )**0.67_wp
5657	!END IF
5658
5659	END SUBROUTINE get_rb_cell
5660
5661
5662	!-----------------------------------------------------------------
5663	!> Compute water vapor partial pressure (e_w)
5664	!> given specific humidity Q [(kg water)/(kg air)].
5665	!>
5666	!> Use that gas law for volume V with temperature T
5667	!> holds for the total mixture as well as the water part:
5668	!>
5669	!> R T / V = p_air / n_air = p_water / n_water
5670	!>
5671	!> thus:
5672	!>
5673	!> p_water = p_air n_water / n_air
5674	!>
5675	!> Use:
5676	!> n_air = m_air / xm_air
5677	!> [kg air] / [(kg air)/(mole air)]
5678	!> and:
5679	!> n_water = m_air * Q / xm_water
5680	!> [kg water] / [(kg water)/(mole water)]
5681	!> thus:
5682	!> p_water = p_air Q / (xm_water/xm_air)
5683	!------------------------------------------------------------------
5684
5685	ELEMENTAL FUNCTION watervaporpartialpressure( q, p ) RESULT( p_w )
5686
5687	IMPLICIT NONE
5688
5689	!
5690	!-- in/out
5691
5692	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5693	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5694
5695	REAL(wp) :: p_w !< water vapor partial pressure [Pa]
5696
5697	!
5698	!-- const
5699
5700	REAL(wp), PARAMETER :: eps = xm_h2o / xm_air !< mole mass ratio ~ 0.622
5701
5702	!
5703	!-- partial pressure of water vapor:
5704	p_w = p * q / eps
5705
5706	END function watervaporpartialpressure
5707
5708
5709
5710	!------------------------------------------------------------------
5711	!> Saturation vapor pressure.
5712	!> From (Stull 1988, eq. 7.5.2d):
5713	!>
5714	!> e_sat = p0 exp( 17.67 * (T-273.16) / (T-29.66) ) [Pa]
5715	!>
5716	!> where:
5717	!> p0 = 611.2 [Pa] : reference pressure
5718	!>
5719	!> Arguments:
5720	!> T [K] : air temperature
5721	!> Result:
5722	!> e_sat_w [Pa] : saturation vapor pressure
5723	!>
5724	!> References:
5725	!> Roland B. Stull, 1988
5726	!> An introduction to boundary layer meteorology.
5727	!-----------------------------------------------------------------
5728
5729	ELEMENTAL FUNCTION saturationvaporpressure( t ) RESULT( e_sat_w )
5730
5731
5732	IMPLICIT NONE
5733
5734	!
5735	!-- in/out
5736
5737	REAL(wp), INTENT(IN) :: t !< temperature [K]
5738
5739	REAL(wp) :: e_sat_w !< saturation vapor pressure [Pa]
5740
5741	!
5742	!-- const
5743	REAL(wp), PARAMETER :: p0 = 611.2 !< base pressure [Pa]
5744
5745	!
5746	!-- saturation vapor pressure:
5747	e_sat_w = p0 * exp( 17.67_wp * ( t - 273.16_wp ) / ( t - 29.66_wp ) ) !< [Pa]
5748
5749	END FUNCTION saturationvaporpressure
5750
5751
5752
5753	!------------------------------------------------------------------------
5754	!> Relative humidity RH [%] is by definition:
5755	!>
5756	!> e_w water vapor partial pressure
5757	!> Rh = -------- * 100
5758	!> e_sat_w saturation vapor pressure
5759	!------------------------------------------------------------------------
5760
5761	ELEMENTAL FUNCTION relativehumidity_from_specifichumidity( q, t, p ) RESULT( rh )
5762
5763
5764	IMPLICIT NONE
5765
5766	!
5767	!-- in/out
5768
5769	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5770	REAL(wp), INTENT(IN) :: t !< temperature [K]
5771	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5772
5773	REAL(wp) :: rh !< relative humidity [%]
5774
5775	!
5776	!-- relative humidity:
5777	rh = watervaporpartialpressure( q, p ) / saturationvaporpressure( t ) * 100.0_wp
5778
5779	END FUNCTION relativehumidity_from_specifichumidity
5780
5781
5782
5783	END MODULE chemistry_model_mod
5784

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