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source: palm/trunk/SOURCE/chemistry_model_mod.f90 @ 3968

Last change on this file since 3968 was 3968, checked in by suehring, 6 years ago
Updates from chemistriy branched merged into trunk: code cleaning and formatting, code structure optimizations
Property svn:keywords set to `Id`
File size: 229.2 KB

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1	!> @file chemistry_model_mod.f90
2	!------------------------------------------------------------------------------!
3	! This file is part of the PALM model system.
4	!
5	! PALM is free software: you can redistribute it and/or modify it under the
6	! terms of the GNU General Public License as published by the Free Software
7	! Foundation, either version 3 of the License, or (at your option) any later
8	! version.
9	!
10	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY
11	! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR
12	! A PARTICULAR PURPOSE. See the GNU General Public License for more details.
13	!
14	! You should have received a copy of the GNU General Public License along with
15	! PALM. If not, see <http://www.gnu.org/licenses/>.
16	!
17	! Copyright 2017-2019 Leibniz Universitaet Hannover
18	! Copyright 2017-2019 Karlsruhe Institute of Technology
19	! Copyright 2017-2019 Freie Universitaet Berlin
20	!------------------------------------------------------------------------------!
21	!
22	! Current revisions:
23	! -----------------
24	!
25	!
26	! Former revisions:
27	! -----------------
28	! $Id: chemistry_model_mod.f90 3968 2019-05-13 11:04:01Z suehring $
29	! - added "emiss_lod" which serves the same function as "mode_emis"
30	! both will be synchronized with emiss_lod having pirority over
31	! mode_emis (see informational messages)
32	! - modified existing error message and introduced new informational messages
33	! - CM0436 - now also applies to invalid LOD settings
34	! - CM0463 - emiss_lod take precedence in case of conflict with mod_emis
35	! - CM0464 - emiss_lod valued assigned based on mode_emis if undefined
36	!
37	! 3930 2019-04-24 14:57:18Z forkel
38	! Changed chem_non_transport_physics to chem_non_advective_processes
39	!
40	!
41	! 3929 2019-04-24 12:52:08Z banzhafs
42	! Correct/complete module_interface introduction for chemistry model
43	! Add subroutine chem_exchange_horiz_bounds
44	! Bug fix deposition
45	!
46	! 3784 2019-03-05 14:16:20Z banzhafs
47	! 2D output of emission fluxes
48	!
49	! 3784 2019-03-05 14:16:20Z banzhafs
50	! Bugfix, uncomment erroneous commented variable used for dry deposition.
51	! Bugfix in 3D emission output.
52	!
53	! 3784 2019-03-05 14:16:20Z banzhafs
54	! Changes related to global restructuring of location messages and introduction
55	! of additional debug messages
56	!
57	! 3784 2019-03-05 14:16:20Z banzhafs
58	! some formatting of the deposition code
59	!
60	! 3784 2019-03-05 14:16:20Z banzhafs
61	! some formatting
62	!
63	! 3784 2019-03-05 14:16:20Z banzhafs
64	! added cs_mech to USE chem_gasphase_mod
65	!
66	! 3784 2019-03-05 14:16:20Z banzhafs
67	! renamed get_mechanismname to get_mechanism_name
68	! renamed do_emiss to emissions_anthropogenic and do_depo to deposition_dry (ecc)
69	!
70	! 3784 2019-03-05 14:16:20Z banzhafs
71	! Unused variables removed/taken care of
72	!
73	!
74	! 3784 2019-03-05 14:16:20Z forkel
75	! Replaced READ from unit 10 by CALL get_mechanismname also in chem_header
76	!
77	!
78	! 3783 2019-03-05 13:23:50Z forkel
79	! Removed forgotte write statements an some unused variables (did not touch the
80	! parts related to deposition)
81	!
82	!
83	! 3780 2019-03-05 11:19:45Z forkel
84	! Removed READ from unit 10, added CALL get_mechanismname
85	!
86	!
87	! 3767 2019-02-27 08:18:02Z raasch
88	! unused variable for file index removed from rrd-subroutines parameter list
89	!
90	! 3738 2019-02-12 17:00:45Z suehring
91	! Clean-up debug prints
92	!
93	! 3737 2019-02-12 16:57:06Z suehring
94	! Enable mesoscale offline nesting for chemistry variables as well as
95	! initialization of chemistry via dynamic input file.
96	!
97	! 3719 2019-02-06 13:10:18Z kanani
98	! Resolved cpu logpoint overlap with all progn.equations, moved cpu_log call
99	! to prognostic_equations for better overview
100	!
101	! 3700 2019-01-26 17:03:42Z knoop
102	! Some interface calls moved to module_interface + cleanup
103	!
104	! 3664 2019-01-09 14:00:37Z forkel
105	! Replaced misplaced location message by @todo
106	!
107	!
108	! 3654 2019-01-07 16:31:57Z suehring
109	! Disable misplaced location message
110	!
111	! 3652 2019-01-07 15:29:59Z forkel
112	! Checks added for chemistry mechanism, parameter chem_mechanism added (basit)
113	!
114	!
115	! 3646 2018-12-28 17:58:49Z kanani
116	! Bugfix: use time_since_reference_point instead of simulated_time (relevant
117	! when using wall/soil spinup)
118	!
119	! 3643 2018-12-24 13:16:19Z knoop
120	! Bugfix: set found logical correct in chem_data_output_2d
121	!
122	! 3638 2018-12-20 13:18:23Z forkel
123	! Added missing conversion factor fr2ppm for qvap
124	!
125	!
126	! 3637 2018-12-20 01:51:36Z knoop
127	! Implementation of the PALM module interface
128	!
129	! 3636 2018-12-19 13:48:34Z raasch
130	! nopointer option removed
131	!
132	! 3611 2018-12-07 14:14:11Z banzhafs
133	! Minor formatting
134	!
135	! 3600 2018-12-04 13:49:07Z banzhafs
136	! Code update to comply PALM coding rules
137	! Bug fix in par_dir_diff subroutine
138	! Small fixes (corrected 'conastant', added 'Unused')
139	!
140	! 3586 2018-11-30 13:20:29Z dom_dwd_user
141	! Changed character lenth of name in species_def and photols_def to 15
142	!
143	! 3570 2018-11-27 17:44:21Z kanani
144	! resler:
145	! Break lines at 132 characters
146	!
147	! 3543 2018-11-20 17:06:15Z suehring
148	! Remove tabs
149	!
150	! 3542 2018-11-20 17:04:13Z suehring
151	! working precision added to make code Fortran 2008 conform
152	!
153	! 3458 2018-10-30 14:51:23Z kanani
154	! from chemistry branch r3443, banzhafs, basit:
155	! replace surf_lsm_h%qv1(m) by q(k,j,i) for mixing ratio in chem_depo
156	!
157	! bug fix in chem_depo: allow different surface fractions for one
158	! surface element and set lai to zero for non vegetated surfaces
159	! bug fixed in chem_data_output_2d
160	! bug fix in chem_depo subroutine
161	! added code on deposition of gases and particles
162	! removed cs_profile_name from chem_parin
163	! bug fixed in output profiles and code cleaned
164	!
165	! 3449 2018-10-29 19:36:56Z suehring
166	! additional output - merged from branch resler
167	!
168	! 3438 2018-10-28 19:31:42Z pavelkrc
169	! Add terrain-following masked output
170	!
171	! 3373 2018-10-18 15:25:56Z kanani
172	! Remove MPI_Abort, replace by message
173	!
174	! 3318 2018-10-08 11:43:01Z sward
175	! Fixed faulty syntax of message string
176	!
177	! 3298 2018-10-02 12:21:11Z kanani
178	! Add remarks (kanani)
179	! Merge with trunk, replaced cloud_physics by bulk_cloud_model 28.09.2018 forkel
180	! Subroutines header and chem_check_parameters added 25.09.2018 basit
181	! Removed chem_emission routine now declared in chem_emissions.f90 30.07.2018 ERUSSO
182	! Introduced emissions namelist parameters 30.07.2018 ERUSSO
183	!
184	! Timestep steering added in subroutine chem_integrate_ij and
185	! output of chosen solver in chem_parin added 30.07.2018 ketelsen
186	!
187	! chem_check_data_output_pr: added unit for PM compounds 20.07.2018 forkel
188	! replaced : by nzb+1:nzt for pt,q,ql (found by kk) 18.07.2018 forkel
189	! debugged restart run for chem species 06.07.2018 basit
190	! reorganized subroutines in alphabetical order. 27.06.2018 basit
191	! subroutine chem_parin updated for profile output 27.06.2018 basit
192	! Added humidity arrays to USE section and tmp_qvap in chem_integrate 26.6.2018 forkel
193	! Merged chemistry with with trunk (nzb_do and nzt_do in 3d output) 26.6.2018 forkel
194	!
195	! reorganized subroutines in alphabetical order. basit 22.06.2018
196	! subroutine chem_parin updated for profile output basit 22.06.2018
197	! subroutine chem_statistics added
198	! subroutine chem_check_data_output_pr add 21.06.2018 basit
199	! subroutine chem_data_output_mask added 20.05.2018 basit
200	! subroutine chem_data_output_2d added 20.05.2018 basit
201	! subroutine chem_statistics added 04.06.2018 basit
202	! subroutine chem_emissions: Set cssws to zero before setting values 20.03.2018 forkel
203	! subroutine chem_emissions: Introduced different conversion factors
204	! for PM and gaseous compounds 15.03.2018 forkel
205	! subroutine chem_emissions updated to take variable number of chem_spcs and
206	! emission factors. 13.03.2018 basit
207	! chem_boundary_conds_decycle improved. 05.03.2018 basit
208	! chem_boundary_conds_decycle subroutine added 21.02.2018 basit
209	! chem_init_profiles subroutines re-activated after correction 21.02.2018 basit
210	!
211	!
212	! 3293 2018-09-28 12:45:20Z forkel
213	! Modularization of all bulk cloud physics code components
214	!
215	! 3248 2018-09-14 09:42:06Z sward
216	! Minor formating changes
217	!
218	! 3246 2018-09-13 15:14:50Z sward
219	! Added error handling for input namelist via parin_fail_message
220	!
221	! 3241 2018-09-12 15:02:00Z raasch
222	! +nest_chemistry
223	!
224	! 3209 2018-08-27 16:58:37Z suehring
225	! Rename flags indicating outflow boundary conditions
226	!
227	! 3182 2018-07-27 13:36:03Z suehring
228	! Revise output of surface quantities in case of overhanging structures
229	!
230	! 3045 2018-05-28 07:55:41Z Giersch
231	! error messages revised
232	!
233	! 3014 2018-05-09 08:42:38Z maronga
234	! Bugfix: nzb_do and nzt_do were not used for 3d data output
235	!
236	! 3004 2018-04-27 12:33:25Z Giersch
237	! Comment concerning averaged data output added
238	!
239	! 2932 2018-03-26 09:39:22Z maronga
240	! renamed chemistry_par to chemistry_parameters
241	!
242	! 2894 2018-03-15 09:17:58Z Giersch
243	! Calculations of the index range of the subdomain on file which overlaps with
244	! the current subdomain are already done in read_restart_data_mod,
245	! chem_last_actions was renamed to chem_wrd_local, chem_read_restart_data was
246	! renamed to chem_rrd_local, chem_write_var_list was renamed to
247	! chem_wrd_global, chem_read_var_list was renamed to chem_rrd_global,
248	! chem_skip_var_list has been removed, variable named found has been
249	! introduced for checking if restart data was found, reading of restart strings
250	! has been moved completely to read_restart_data_mod, chem_rrd_local is already
251	! inside the overlap loop programmed in read_restart_data_mod, todo list has
252	! bees extended, redundant characters in chem_wrd_local have been removed,
253	! the marker * end chemistry * is not necessary anymore, strings and their
254	! respective lengths are written out and read now in case of restart runs to
255	! get rid of prescribed character lengths
256	!
257	! 2815 2018-02-19 11:29:57Z suehring
258	! Bugfix in restart mechanism,
259	! rename chem_tendency to chem_prognostic_equations,
260	! implement vector-optimized version of chem_prognostic_equations,
261	! some clean up (incl. todo list)
262	!
263	! 2773 2018-01-30 14:12:54Z suehring
264	! Declare variables required for nesting as public
265	!
266	! 2772 2018-01-29 13:10:35Z suehring
267	! Bugfix in string handling
268	!
269	! 2768 2018-01-24 15:38:29Z kanani
270	! Shorten lines to maximum length of 132 characters
271	!
272	! 2766 2018-01-22 17:17:47Z kanani
273	! Removed preprocessor directive __chem
274	!
275	! 2756 2018-01-16 18:11:14Z suehring
276	! Fill values in 3D output introduced.
277	!
278	! 2718 2018-01-02 08:49:38Z maronga
279	! Initial revision
280	!
281	!
282	!
283	!
284	! Authors:
285	! --------
286	! @author Renate Forkel
287	! @author Farah Kanani-Suehring
288	! @author Klaus Ketelsen
289	! @author Basit Khan
290	! @author Sabine Banzhaf
291	!
292	!
293	!------------------------------------------------------------------------------!
294	! Description:
295	! ------------
296	!> Chemistry model for PALM-4U
297	!> @todo Extend chem_species type by nspec and nvar as addititional elements (RF)
298	!> @todo Check possibility to reduce dimension of chem_species%conc from nspec to nvar (RF)
299	!> @todo Adjust chem_rrd_local to CASE structure of others modules. It is not
300	!> allowed to use the chemistry model in a precursor run and additionally
301	!> not using it in a main run
302	!> @todo Implement turbulent inflow of chem spcs in inflow_turbulence.
303	!> @todo Separate boundary conditions for each chem spcs to be implemented
304	!> @todo Currently only total concentration are calculated. Resolved, parameterized
305	!> and chemistry fluxes although partially and some completely coded but
306	!> are not operational/activated in this version. bK.
307	!> @todo slight differences in passive scalar and chem spcs when chem reactions
308	!> turned off. Need to be fixed. bK
309	!> @todo test nesting for chem spcs, was implemented by suehring (kanani)
310	!> @todo chemistry error messages
311	!
312	!------------------------------------------------------------------------------!
313
314	MODULE chemistry_model_mod
315
316	USE advec_s_pw_mod, &
317	ONLY: advec_s_pw
318
319	USE advec_s_up_mod, &
320	ONLY: advec_s_up
321
322	USE advec_ws, &
323	ONLY: advec_s_ws
324
325	USE diffusion_s_mod, &
326	ONLY: diffusion_s
327
328	USE kinds, &
329	ONLY: iwp, wp
330
331	USE indices, &
332	ONLY: nbgp, nx, nxl, nxlg, nxr, nxrg, ny, nyn, nyng, nys, nysg, nz, nzb, nzt, wall_flags_0
333
334	USE pegrid, &
335	ONLY: myid, threads_per_task
336
337	USE bulk_cloud_model_mod, &
338	ONLY: bulk_cloud_model
339
340	USE control_parameters, &
341	ONLY: bc_lr_cyc, bc_ns_cyc, &
342	debug_output, &
343	dt_3d, humidity, initializing_actions, message_string, &
344	omega, tsc, intermediate_timestep_count, intermediate_timestep_count_max, &
345	max_pr_user, timestep_scheme, use_prescribed_profile_data, ws_scheme_sca, air_chemistry
346
347	USE arrays_3d, &
348	ONLY: exner, hyp, pt, q, ql, rdf_sc, tend, zu
349
350	USE chem_gasphase_mod, &
351	ONLY: atol, chem_gasphase_integrate, cs_mech, get_mechanism_name, nkppctrl, &
352	nmaxfixsteps, nphot, nreact, nspec, nvar, phot_names, rtol, spc_names, t_steps, vl_dim
353
354	USE chem_modules
355
356	USE chem_photolysis_mod, &
357	ONLY: photolysis_control
358
359	USE cpulog, &
360	ONLY: cpu_log, log_point_s
361
362	USE statistics
363
364	USE surface_mod, &
365	ONLY: surf_def_h, surf_def_v, surf_lsm_h, surf_lsm_v, surf_usm_h, surf_usm_v
366
367	IMPLICIT NONE
368
369	PRIVATE
370	SAVE
371
372	LOGICAL :: nest_chemistry = .TRUE. !< flag for nesting mode of chemical species, independent on parent or not
373
374	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_1 !< pointer for swapping of timelevels for conc
375	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_2 !< pointer for swapping of timelevels for conc
376	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_3 !< pointer for swapping of timelevels for conc
377	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: spec_conc_av !< averaged concentrations of chemical species
378	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:,:), TARGET :: freq_1 !< pointer for phtolysis frequncies
379	!< (only 1 timelevel required)
380	INTEGER, DIMENSION(nkppctrl) :: icntrl !< 20 integer parameters for fine tuning KPP code
381	!< (e.g. solver type)
382	REAL(kind=wp), DIMENSION(nkppctrl) :: rcntrl !< 20 real parameters for fine tuning of KPP code
383	!< (e.g starting internal timestep of solver)
384	!
385	!-- Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
386	!-- approproate for chemicals compounds since they may accumulate too much.
387	!-- If no proper boundary conditions from a DYNAMIC input file are available,
388	!-- de-cycling applies the initial profiles at the inflow boundaries for
389	!-- Dirichlet boundary conditions
390	LOGICAL :: decycle_chem_lr = .FALSE. !< switch for setting decycling in left-right direction
391	LOGICAL :: decycle_chem_ns = .FALSE. !< switch for setting decycling in south-norht direction
392	CHARACTER (LEN=20), DIMENSION(4) :: decycle_method = &
393	(/'dirichlet','dirichlet','dirichlet','dirichlet'/)
394	!< Decycling method at horizontal boundaries,
395	!< 1=left, 2=right, 3=south, 4=north
396	!< dirichlet = initial size distribution and
397	!< chemical composition set for the ghost and
398	!< first three layers
399	!< neumann = zero gradient
400
401	REAL(kind=wp), PUBLIC :: cs_time_step = 0._wp
402
403	!
404	!-- Parameter needed for Deposition calculation using DEPAC model (van Zanten et al., 2010)
405	!
406	INTEGER(iwp), PARAMETER :: nlu_dep = 15 !< Number of DEPAC landuse classes (lu's)
407	INTEGER(iwp), PARAMETER :: ncmp = 10 !< Number of DEPAC gas components
408	INTEGER(iwp), PARAMETER :: nposp = 69 !< Number of possible species for deposition
409	!
410	!-- DEPAC landuse classes as defined in LOTOS-EUROS model v2.1
411	INTEGER(iwp) :: ilu_grass = 1
412	INTEGER(iwp) :: ilu_arable = 2
413	INTEGER(iwp) :: ilu_permanent_crops = 3
414	INTEGER(iwp) :: ilu_coniferous_forest = 4
415	INTEGER(iwp) :: ilu_deciduous_forest = 5
416	INTEGER(iwp) :: ilu_water_sea = 6
417	INTEGER(iwp) :: ilu_urban = 7
418	INTEGER(iwp) :: ilu_other = 8
419	INTEGER(iwp) :: ilu_desert = 9
420	INTEGER(iwp) :: ilu_ice = 10
421	INTEGER(iwp) :: ilu_savanna = 11
422	INTEGER(iwp) :: ilu_tropical_forest = 12
423	INTEGER(iwp) :: ilu_water_inland = 13
424	INTEGER(iwp) :: ilu_mediterrean_scrub = 14
425	INTEGER(iwp) :: ilu_semi_natural_veg = 15
426
427	!
428	!-- NH3/SO2 ratio regimes:
429	INTEGER(iwp), PARAMETER :: iratns_low = 1 !< low ratio NH3/SO2
430	INTEGER(iwp), PARAMETER :: iratns_high = 2 !< high ratio NH3/SO2
431	INTEGER(iwp), PARAMETER :: iratns_very_low = 3 !< very low ratio NH3/SO2
432	!
433	!-- Default:
434	INTEGER, PARAMETER :: iratns_default = iratns_low
435	!
436	!-- Set alpha for f_light (4.57 is conversion factor from 1./(mumol m-2 s-1) to W m-2
437	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: alpha =(/ 0.009, 0.009, 0.009, 0.006, 0.006, -999., -999., 0.009, -999., &
438	-999., 0.009, 0.006, -999., 0.009, 0.008/)*4.57
439	!
440	!-- Set temperatures per land use for f_temp
441	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmin = (/ 12.0, 12.0, 12.0, 0.0, 0.0, -999., -999., 12.0, -999., -999., &
442	12.0, 0.0, -999., 12.0, 8.0/)
443	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: topt = (/ 26.0, 26.0, 26.0, 18.0, 20.0, -999., -999., 26.0, -999., -999., &
444	26.0, 20.0, -999., 26.0, 24.0 /)
445	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: tmax = (/ 40.0, 40.0, 40.0, 36.0, 35.0, -999., -999., 40.0, -999., -999., &
446	40.0, 35.0, -999., 40.0, 39.0 /)
447	!
448	!-- Set f_min:
449	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, &
450	0.1, -999., 0.01, 0.04/)
451
452	!
453	!-- Set maximal conductance (m/s)
454	!-- (R T/P) = 1/41000 mmol/m3 is given for 20 deg C to go from mmol O3/m2/s to m/s
455	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: g_max = (/ 270., 300., 300., 140., 150., -999., -999., 270., -999., -999., &
456	270., 150., -999., 300., 422./)/41000.
457	!
458	!-- Set max, min for vapour pressure deficit vpd
459	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, &
460	1.0, -999., 0.9, 2.8/)
461	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, &
462	3.25, -999., 2.8, 4.5/)
463
464	PUBLIC nest_chemistry
465	PUBLIC nreact
466	PUBLIC nspec !< number of gas phase chemical species including constant compound (e.g. N2)
467	PUBLIC nvar !< number of variable gas phase chemical species (nvar <= nspec)
468	PUBLIC spc_names !< names of gas phase chemical species (come from KPP) (come from KPP)
469	PUBLIC spec_conc_2
470	!
471	!-- Interface section
472	INTERFACE chem_3d_data_averaging
473	MODULE PROCEDURE chem_3d_data_averaging
474	END INTERFACE chem_3d_data_averaging
475
476	INTERFACE chem_boundary_conds
477	MODULE PROCEDURE chem_boundary_conds
478	MODULE PROCEDURE chem_boundary_conds_decycle
479	END INTERFACE chem_boundary_conds
480
481	INTERFACE chem_check_data_output
482	MODULE PROCEDURE chem_check_data_output
483	END INTERFACE chem_check_data_output
484
485	INTERFACE chem_data_output_2d
486	MODULE PROCEDURE chem_data_output_2d
487	END INTERFACE chem_data_output_2d
488
489	INTERFACE chem_data_output_3d
490	MODULE PROCEDURE chem_data_output_3d
491	END INTERFACE chem_data_output_3d
492
493	INTERFACE chem_data_output_mask
494	MODULE PROCEDURE chem_data_output_mask
495	END INTERFACE chem_data_output_mask
496
497	INTERFACE chem_check_data_output_pr
498	MODULE PROCEDURE chem_check_data_output_pr
499	END INTERFACE chem_check_data_output_pr
500
501	INTERFACE chem_check_parameters
502	MODULE PROCEDURE chem_check_parameters
503	END INTERFACE chem_check_parameters
504
505	INTERFACE chem_define_netcdf_grid
506	MODULE PROCEDURE chem_define_netcdf_grid
507	END INTERFACE chem_define_netcdf_grid
508
509	INTERFACE chem_header
510	MODULE PROCEDURE chem_header
511	END INTERFACE chem_header
512
513	INTERFACE chem_init_arrays
514	MODULE PROCEDURE chem_init_arrays
515	END INTERFACE chem_init_arrays
516
517	INTERFACE chem_init
518	MODULE PROCEDURE chem_init
519	END INTERFACE chem_init
520
521	INTERFACE chem_init_profiles
522	MODULE PROCEDURE chem_init_profiles
523	END INTERFACE chem_init_profiles
524
525	INTERFACE chem_integrate
526	MODULE PROCEDURE chem_integrate_ij
527	END INTERFACE chem_integrate
528
529	INTERFACE chem_parin
530	MODULE PROCEDURE chem_parin
531	END INTERFACE chem_parin
532
533	INTERFACE chem_actions
534	MODULE PROCEDURE chem_actions
535	MODULE PROCEDURE chem_actions_ij
536	END INTERFACE chem_actions
537
538	INTERFACE chem_non_advective_processes
539	MODULE PROCEDURE chem_non_advective_processes
540	MODULE PROCEDURE chem_non_advective_processes_ij
541	END INTERFACE chem_non_advective_processes
542
543	INTERFACE chem_exchange_horiz_bounds
544	MODULE PROCEDURE chem_exchange_horiz_bounds
545	END INTERFACE chem_exchange_horiz_bounds
546
547	INTERFACE chem_prognostic_equations
548	MODULE PROCEDURE chem_prognostic_equations
549	MODULE PROCEDURE chem_prognostic_equations_ij
550	END INTERFACE chem_prognostic_equations
551
552	INTERFACE chem_rrd_local
553	MODULE PROCEDURE chem_rrd_local
554	END INTERFACE chem_rrd_local
555
556	INTERFACE chem_statistics
557	MODULE PROCEDURE chem_statistics
558	END INTERFACE chem_statistics
559
560	INTERFACE chem_swap_timelevel
561	MODULE PROCEDURE chem_swap_timelevel
562	END INTERFACE chem_swap_timelevel
563
564	INTERFACE chem_wrd_local
565	MODULE PROCEDURE chem_wrd_local
566	END INTERFACE chem_wrd_local
567
568	INTERFACE chem_depo
569	MODULE PROCEDURE chem_depo
570	END INTERFACE chem_depo
571
572	INTERFACE drydepos_gas_depac
573	MODULE PROCEDURE drydepos_gas_depac
574	END INTERFACE drydepos_gas_depac
575
576	INTERFACE rc_special
577	MODULE PROCEDURE rc_special
578	END INTERFACE rc_special
579
580	INTERFACE rc_gw
581	MODULE PROCEDURE rc_gw
582	END INTERFACE rc_gw
583
584	INTERFACE rw_so2
585	MODULE PROCEDURE rw_so2
586	END INTERFACE rw_so2
587
588	INTERFACE rw_nh3_sutton
589	MODULE PROCEDURE rw_nh3_sutton
590	END INTERFACE rw_nh3_sutton
591
592	INTERFACE rw_constant
593	MODULE PROCEDURE rw_constant
594	END INTERFACE rw_constant
595
596	INTERFACE rc_gstom
597	MODULE PROCEDURE rc_gstom
598	END INTERFACE rc_gstom
599
600	INTERFACE rc_gstom_emb
601	MODULE PROCEDURE rc_gstom_emb
602	END INTERFACE rc_gstom_emb
603
604	INTERFACE par_dir_diff
605	MODULE PROCEDURE par_dir_diff
606	END INTERFACE par_dir_diff
607
608	INTERFACE rc_get_vpd
609	MODULE PROCEDURE rc_get_vpd
610	END INTERFACE rc_get_vpd
611
612	INTERFACE rc_gsoil_eff
613	MODULE PROCEDURE rc_gsoil_eff
614	END INTERFACE rc_gsoil_eff
615
616	INTERFACE rc_rinc
617	MODULE PROCEDURE rc_rinc
618	END INTERFACE rc_rinc
619
620	INTERFACE rc_rctot
621	MODULE PROCEDURE rc_rctot
622	END INTERFACE rc_rctot
623
624	! INTERFACE rc_comp_point_rc_eff
625	! MODULE PROCEDURE rc_comp_point_rc_eff
626	! END INTERFACE rc_comp_point_rc_eff
627
628	INTERFACE drydepo_aero_zhang_vd
629	MODULE PROCEDURE drydepo_aero_zhang_vd
630	END INTERFACE drydepo_aero_zhang_vd
631
632	INTERFACE get_rb_cell
633	MODULE PROCEDURE get_rb_cell
634	END INTERFACE get_rb_cell
635
636
637
638	PUBLIC chem_3d_data_averaging, chem_boundary_conds, &
639	chem_boundary_conds_decycle, chem_check_data_output, &
640	chem_check_data_output_pr, chem_check_parameters, &
641	chem_data_output_2d, chem_data_output_3d, chem_data_output_mask, &
642	chem_define_netcdf_grid, chem_header, chem_init, chem_init_arrays, &
643	chem_init_profiles, chem_integrate, chem_parin, &
644	chem_actions, chem_prognostic_equations, chem_rrd_local, &
645	chem_statistics, chem_swap_timelevel, chem_wrd_local, chem_depo, &
646	chem_non_advective_processes, chem_exchange_horiz_bounds
647
648	CONTAINS
649
650
651	!------------------------------------------------------------------------------!
652	! Description:
653	! ------------
654	!> Subroutine for averaging 3D data of chemical species. Due to the fact that
655	!> the averaged chem arrays are allocated in chem_init, no if-query concerning
656	!> the allocation is required (in any mode). Attention: If you just specify an
657	!> averaged output quantity in the _p3dr file during restarts the first output
658	!> includes the time between the beginning of the restart run and the first
659	!> output time (not necessarily the whole averaging_interval you have
660	!> specified in your _p3d/_p3dr file )
661	!------------------------------------------------------------------------------!
662	SUBROUTINE chem_3d_data_averaging( mode, variable )
663
664
665	USE control_parameters
666
667	CHARACTER (LEN=*) :: mode !<
668	CHARACTER (LEN=*) :: variable !<
669
670	LOGICAL :: match_def !< flag indicating default-type surface
671	LOGICAL :: match_lsm !< flag indicating natural-type surface
672	LOGICAL :: match_usm !< flag indicating urban-type surface
673
674	INTEGER(iwp) :: i !< grid index x direction
675	INTEGER(iwp) :: j !< grid index y direction
676	INTEGER(iwp) :: k !< grid index z direction
677	INTEGER(iwp) :: m !< running index surface type
678	INTEGER(iwp) :: lsp !< running index for chem spcs
679
680	IF ( (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_') ) THEN
681
682	IF ( mode == 'allocate' ) THEN
683
684	DO lsp = 1, nspec
685	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
686	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
687	chem_species(lsp)%conc_av = 0.0_wp
688	ENDIF
689	ENDDO
690
691	ELSEIF ( mode == 'sum' ) THEN
692
693	DO lsp = 1, nspec
694	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
695	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
696	DO i = nxlg, nxrg
697	DO j = nysg, nyng
698	DO k = nzb, nzt+1
699	chem_species(lsp)%conc_av(k,j,i) = &
700	chem_species(lsp)%conc_av(k,j,i) + &
701	chem_species(lsp)%conc(k,j,i)
702	ENDDO
703	ENDDO
704	ENDDO
705	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
706	DO i = nxl, nxr
707	DO j = nys, nyn
708	match_def = surf_def_h(0)%start_index(j,i) <= &
709	surf_def_h(0)%end_index(j,i)
710	match_lsm = surf_lsm_h%start_index(j,i) <= &
711	surf_lsm_h%end_index(j,i)
712	match_usm = surf_usm_h%start_index(j,i) <= &
713	surf_usm_h%end_index(j,i)
714
715	IF ( match_def ) THEN
716	m = surf_def_h(0)%end_index(j,i)
717	chem_species(lsp)%cssws_av(j,i) = &
718	chem_species(lsp)%cssws_av(j,i) + &
719	surf_def_h(0)%cssws(lsp,m)
720	ELSEIF ( match_lsm .AND. .NOT. match_usm ) THEN
721	m = surf_lsm_h%end_index(j,i)
722	chem_species(lsp)%cssws_av(j,i) = &
723	chem_species(lsp)%cssws_av(j,i) + &
724	surf_lsm_h%cssws(lsp,m)
725	ELSEIF ( match_usm ) THEN
726	m = surf_usm_h%end_index(j,i)
727	chem_species(lsp)%cssws_av(j,i) = &
728	chem_species(lsp)%cssws_av(j,i) + &
729	surf_usm_h%cssws(lsp,m)
730	ENDIF
731	ENDDO
732	ENDDO
733	ENDIF
734	ENDDO
735
736	ELSEIF ( mode == 'average' ) THEN
737
738	DO lsp = 1, nspec
739	IF ( TRIM( variable(1:3) ) == 'kc_' .AND. &
740	TRIM( variable(4:) ) == TRIM( chem_species(lsp)%name ) ) THEN
741	DO i = nxlg, nxrg
742	DO j = nysg, nyng
743	DO k = nzb, nzt+1
744	chem_species(lsp)%conc_av(k,j,i) = &
745	chem_species(lsp)%conc_av(k,j,i) / &
746	REAL( average_count_3d, KIND=wp )
747	ENDDO
748	ENDDO
749	ENDDO
750
751	ELSEIF ( TRIM( variable(4:) ) == TRIM( 'cssws*' ) ) THEN
752	DO i = nxlg, nxrg
753	DO j = nysg, nyng
754	chem_species(lsp)%cssws_av(j,i) = &
755	chem_species(lsp)%cssws_av(j,i) / REAL( average_count_3d, KIND=wp )
756	ENDDO
757	ENDDO
758	CALL exchange_horiz_2d( chem_species(lsp)%cssws_av, nbgp )
759	ENDIF
760	ENDDO
761	ENDIF
762
763	ENDIF
764
765	END SUBROUTINE chem_3d_data_averaging
766
767
768	!------------------------------------------------------------------------------!
769	! Description:
770	! ------------
771	!> Subroutine to initialize and set all boundary conditions for chemical species
772	!------------------------------------------------------------------------------!
773	SUBROUTINE chem_boundary_conds( mode )
774
775	USE control_parameters, &
776	ONLY: bc_radiation_l, bc_radiation_n, bc_radiation_r, bc_radiation_s
777
778	USE arrays_3d, &
779	ONLY: dzu
780
781	USE surface_mod, &
782	ONLY: bc_h
783
784	CHARACTER (LEN=*), INTENT(IN) :: mode
785	INTEGER(iwp) :: i !< grid index x direction.
786	INTEGER(iwp) :: j !< grid index y direction.
787	INTEGER(iwp) :: k !< grid index z direction.
788	INTEGER(iwp) :: kb !< variable to set respective boundary value, depends on facing.
789	INTEGER(iwp) :: l !< running index boundary type, for up- and downward-facing walls.
790	INTEGER(iwp) :: m !< running index surface elements.
791	INTEGER(iwp) :: lsp !< running index for chem spcs.
792
793
794	SELECT CASE ( TRIM( mode ) )
795	CASE ( 'init' )
796
797	IF ( bc_cs_b == 'dirichlet' ) THEN
798	ibc_cs_b = 0
799	ELSEIF ( bc_cs_b == 'neumann' ) THEN
800	ibc_cs_b = 1
801	ELSE
802	message_string = 'unknown boundary condition: bc_cs_b ="' // TRIM( bc_cs_b ) // '"'
803	CALL message( 'chem_boundary_conds', 'CM0429', 1, 2, 0, 6, 0 )
804	ENDIF
805	!
806	!-- Set Integer flags and check for possible erroneous settings for top
807	!-- boundary condition.
808	IF ( bc_cs_t == 'dirichlet' ) THEN
809	ibc_cs_t = 0
810	ELSEIF ( bc_cs_t == 'neumann' ) THEN
811	ibc_cs_t = 1
812	ELSEIF ( bc_cs_t == 'initial_gradient' ) THEN
813	ibc_cs_t = 2
814	ELSEIF ( bc_cs_t == 'nested' ) THEN
815	ibc_cs_t = 3
816	ELSE
817	message_string = 'unknown boundary condition: bc_c_t ="' // TRIM( bc_cs_t ) // '"'
818	CALL message( 'check_parameters', 'CM0430', 1, 2, 0, 6, 0 )
819	ENDIF
820
821	CASE ( 'set_bc_bottomtop' )
822	!
823	!-- Bottom boundary condtions for chemical species
824	DO lsp = 1, nspec
825	IF ( ibc_cs_b == 0 ) THEN
826	DO l = 0, 1
827	!
828	!-- Set index kb: For upward-facing surfaces (l=0), kb=-1, i.e.
829	!-- the chem_species(nspec)%conc_p value at the topography top (k-1)
830	!-- is set; for downward-facing surfaces (l=1), kb=1, i.e. the
831	!-- value at the topography bottom (k+1) is set.
832
833	kb = MERGE( -1, 1, l == 0 )
834	!$OMP PARALLEL DO PRIVATE( i, j, k )
835	DO m = 1, bc_h(l)%ns
836	i = bc_h(l)%i(m)
837	j = bc_h(l)%j(m)
838	k = bc_h(l)%k(m)
839	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc(k+kb,j,i)
840	ENDDO
841	ENDDO
842
843	ELSEIF ( ibc_cs_b == 1 ) THEN
844	!
845	!-- in boundary_conds there is som extra loop over m here for passive tracer
846	DO l = 0, 1
847	kb = MERGE( -1, 1, l == 0 )
848	!$OMP PARALLEL DO PRIVATE( i, j, k )
849	DO m = 1, bc_h(l)%ns
850	i = bc_h(l)%i(m)
851	j = bc_h(l)%j(m)
852	k = bc_h(l)%k(m)
853	chem_species(lsp)%conc_p(k+kb,j,i) = chem_species(lsp)%conc_p(k,j,i)
854
855	ENDDO
856	ENDDO
857	ENDIF
858	ENDDO ! end lsp loop
859	!
860	!-- Top boundary conditions for chemical species - Should this not be done for all species?
861	IF ( ibc_cs_t == 0 ) THEN
862	DO lsp = 1, nspec
863	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc(nzt+1,:,:)
864	ENDDO
865	ELSEIF ( ibc_cs_t == 1 ) THEN
866	DO lsp = 1, nspec
867	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:)
868	ENDDO
869	ELSEIF ( ibc_cs_t == 2 ) THEN
870	DO lsp = 1, nspec
871	chem_species(lsp)%conc_p(nzt+1,:,:) = chem_species(lsp)%conc_p(nzt,:,:) + bc_cs_t_val(lsp) * dzu(nzt+1)
872	ENDDO
873	ENDIF
874
875	CASE ( 'set_bc_lateral' )
876	!
877	!-- Lateral boundary conditions for chem species at inflow boundary
878	!-- are automatically set when chem_species concentration is
879	!-- initialized. The initially set value at the inflow boundary is not
880	!-- touched during time integration, hence, this boundary value remains
881	!-- at a constant value, which is the concentration that flows into the
882	!-- domain.
883	!-- Lateral boundary conditions for chem species at outflow boundary
884
885	IF ( bc_radiation_s ) THEN
886	DO lsp = 1, nspec
887	chem_species(lsp)%conc_p(:,nys-1,:) = chem_species(lsp)%conc_p(:,nys,:)
888	ENDDO
889	ELSEIF ( bc_radiation_n ) THEN
890	DO lsp = 1, nspec
891	chem_species(lsp)%conc_p(:,nyn+1,:) = chem_species(lsp)%conc_p(:,nyn,:)
892	ENDDO
893	ELSEIF ( bc_radiation_l ) THEN
894	DO lsp = 1, nspec
895	chem_species(lsp)%conc_p(:,:,nxl-1) = chem_species(lsp)%conc_p(:,:,nxl)
896	ENDDO
897	ELSEIF ( bc_radiation_r ) THEN
898	DO lsp = 1, nspec
899	chem_species(lsp)%conc_p(:,:,nxr+1) = chem_species(lsp)%conc_p(:,:,nxr)
900	ENDDO
901	ENDIF
902
903	END SELECT
904
905	END SUBROUTINE chem_boundary_conds
906
907
908	!------------------------------------------------------------------------------!
909	! Description:
910	! ------------
911	!> Boundary conditions for prognostic variables in chemistry: decycling in the
912	!> x-direction-
913	!> Decycling of chemistry variables: Dirichlet BCs with cyclic is frequently not
914	!> approproate for chemicals compounds since they may accumulate too much.
915	!> If no proper boundary conditions from a DYNAMIC input file are available,
916	!> de-cycling applies the initial profiles at the inflow boundaries for
917	!> Dirichlet boundary conditions
918	!------------------------------------------------------------------------------!
919	SUBROUTINE chem_boundary_conds_decycle( cs_3d, cs_pr_init )
920
921
922	INTEGER(iwp) :: boundary !<
923	INTEGER(iwp) :: ee !<
924	INTEGER(iwp) :: copied !<
925	INTEGER(iwp) :: i !<
926	INTEGER(iwp) :: j !<
927	INTEGER(iwp) :: k !<
928	INTEGER(iwp) :: ss !<
929
930	REAL(wp), DIMENSION(nzb:nzt+1) :: cs_pr_init
931	REAL(wp), DIMENSION(nzb:nzt+1,nysg:nyng,nxlg:nxrg) :: cs_3d
932	REAL(wp) :: flag !< flag to mask topography grid points
933
934
935	flag = 0.0_wp
936	!
937	!-- Left and right boundaries
938	IF ( decycle_chem_lr .AND. bc_lr_cyc ) THEN
939
940	DO boundary = 1, 2
941
942	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
943	!
944	!-- Initial profile is copied to ghost and first three layers
945	ss = 1
946	ee = 0
947	IF ( boundary == 1 .AND. nxl == 0 ) THEN
948	ss = nxlg
949	ee = nxl+2
950	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
951	ss = nxr-2
952	ee = nxrg
953	ENDIF
954
955	DO i = ss, ee
956	DO j = nysg, nyng
957	DO k = nzb+1, nzt
958	flag = MERGE( 1.0_wp, 0.0_wp, &
959	BTEST( wall_flags_0(k,j,i), 0 ) )
960	cs_3d(k,j,i) = cs_pr_init(k) * flag
961	ENDDO
962	ENDDO
963	ENDDO
964
965	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
966	!
967	!-- The value at the boundary is copied to the ghost layers to simulate
968	!-- an outlet with zero gradient
969	ss = 1
970	ee = 0
971	IF ( boundary == 1 .AND. nxl == 0 ) THEN
972	ss = nxlg
973	ee = nxl-1
974	copied = nxl
975	ELSEIF ( boundary == 2 .AND. nxr == nx ) THEN
976	ss = nxr+1
977	ee = nxrg
978	copied = nxr
979	ENDIF
980
981	DO i = ss, ee
982	DO j = nysg, nyng
983	DO k = nzb+1, nzt
984	flag = MERGE( 1.0_wp, 0.0_wp, &
985	BTEST( wall_flags_0(k,j,i), 0 ) )
986	cs_3d(k,j,i) = cs_3d(k,j,copied) * flag
987	ENDDO
988	ENDDO
989	ENDDO
990
991	ELSE
992	WRITE(message_string,*) &
993	'unknown decycling method: decycle_method (', &
994	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
995	CALL message( 'chem_boundary_conds_decycle', 'CM0431', &
996	1, 2, 0, 6, 0 )
997	ENDIF
998	ENDDO
999	ENDIF
1000	!
1001	!-- South and north boundaries
1002	IF ( decycle_chem_ns .AND. bc_ns_cyc ) THEN
1003
1004	DO boundary = 3, 4
1005
1006	IF ( decycle_method(boundary) == 'dirichlet' ) THEN
1007	!
1008	!-- Initial profile is copied to ghost and first three layers
1009	ss = 1
1010	ee = 0
1011	IF ( boundary == 3 .AND. nys == 0 ) THEN
1012	ss = nysg
1013	ee = nys+2
1014	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1015	ss = nyn-2
1016	ee = nyng
1017	ENDIF
1018
1019	DO i = nxlg, nxrg
1020	DO j = ss, ee
1021	DO k = nzb+1, nzt
1022	flag = MERGE( 1.0_wp, 0.0_wp, &
1023	BTEST( wall_flags_0(k,j,i), 0 ) )
1024	cs_3d(k,j,i) = cs_pr_init(k) * flag
1025	ENDDO
1026	ENDDO
1027	ENDDO
1028
1029
1030	ELSEIF ( decycle_method(boundary) == 'neumann' ) THEN
1031	!
1032	!-- The value at the boundary is copied to the ghost layers to simulate
1033	!-- an outlet with zero gradient
1034	ss = 1
1035	ee = 0
1036	IF ( boundary == 3 .AND. nys == 0 ) THEN
1037	ss = nysg
1038	ee = nys-1
1039	copied = nys
1040	ELSEIF ( boundary == 4 .AND. nyn == ny ) THEN
1041	ss = nyn+1
1042	ee = nyng
1043	copied = nyn
1044	ENDIF
1045
1046	DO i = nxlg, nxrg
1047	DO j = ss, ee
1048	DO k = nzb+1, nzt
1049	flag = MERGE( 1.0_wp, 0.0_wp, &
1050	BTEST( wall_flags_0(k,j,i), 0 ) )
1051	cs_3d(k,j,i) = cs_3d(k,copied,i) * flag
1052	ENDDO
1053	ENDDO
1054	ENDDO
1055
1056	ELSE
1057	WRITE(message_string,*) &
1058	'unknown decycling method: decycle_method (', &
1059	boundary, ') ="' // TRIM( decycle_method(boundary) ) // '"'
1060	CALL message( 'chem_boundary_conds_decycle', 'CM0432', &
1061	1, 2, 0, 6, 0 )
1062	ENDIF
1063	ENDDO
1064	ENDIF
1065
1066
1067	END SUBROUTINE chem_boundary_conds_decycle
1068
1069
1070	!------------------------------------------------------------------------------!
1071	! Description:
1072	! ------------
1073	!> Subroutine for checking data output for chemical species
1074	!------------------------------------------------------------------------------!
1075	SUBROUTINE chem_check_data_output( var, unit, i, ilen, k )
1076
1077
1078	CHARACTER (LEN=*) :: unit !<
1079	CHARACTER (LEN=*) :: var !<
1080
1081	INTEGER(iwp) :: i
1082	INTEGER(iwp) :: lsp
1083	INTEGER(iwp) :: ilen
1084	INTEGER(iwp) :: k
1085
1086	CHARACTER(LEN=16) :: spec_name
1087
1088	!
1089	!-- Next statement is to avoid compiler warnings about unused variables
1090	IF ( ( i + ilen + k ) > 0 .OR. var(1:1) == ' ' ) CONTINUE
1091
1092	unit = 'illegal'
1093
1094	spec_name = TRIM( var(4:) ) !< var 1:3 is 'kc_' or 'em_'.
1095
1096	IF ( TRIM( var(1:3) ) == 'em_' ) THEN
1097	DO lsp=1,nspec
1098	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1099	unit = 'mol m-2 s-1'
1100	ENDIF
1101	!
1102	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1103	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1104	!-- set unit to micrograms per m**3 for PM10 and PM25 (PM2.5)
1105	IF (spec_name(1:2) == 'PM') THEN
1106	unit = 'kg m-2 s-1'
1107	ENDIF
1108	ENDDO
1109
1110	ELSE
1111
1112	DO lsp=1,nspec
1113	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1114	unit = 'ppm'
1115	ENDIF
1116	!
1117	!-- It is possible to plant PM10 and PM25 into the gasphase chemistry code
1118	!-- as passive species (e.g. 'passive' in GASPHASE_PREPROC/mechanisms):
1119	!-- set unit to kilograms per m**3 for PM10 and PM25 (PM2.5)
1120	IF (spec_name(1:2) == 'PM') THEN
1121	unit = 'kg m-3'
1122	ENDIF
1123	ENDDO
1124
1125	DO lsp=1,nphot
1126	IF (TRIM( spec_name ) == TRIM( phot_frequen(lsp)%name ) ) THEN
1127	unit = 'sec-1'
1128	ENDIF
1129	ENDDO
1130	ENDIF
1131
1132
1133	RETURN
1134	END SUBROUTINE chem_check_data_output
1135
1136
1137	!------------------------------------------------------------------------------!
1138	! Description:
1139	! ------------
1140	!> Subroutine for checking data output of profiles for chemistry model
1141	!------------------------------------------------------------------------------!
1142	SUBROUTINE chem_check_data_output_pr( variable, var_count, unit, dopr_unit )
1143
1144	USE arrays_3d
1145
1146	USE control_parameters, &
1147	ONLY: data_output_pr, message_string
1148
1149	USE profil_parameter
1150
1151	USE statistics
1152
1153
1154	CHARACTER (LEN=*) :: unit !<
1155	CHARACTER (LEN=*) :: variable !<
1156	CHARACTER (LEN=*) :: dopr_unit
1157	CHARACTER (LEN=16) :: spec_name
1158
1159	INTEGER(iwp) :: var_count, lsp !<
1160
1161
1162	spec_name = TRIM( variable(4:) )
1163
1164	IF ( .NOT. air_chemistry ) THEN
1165	message_string = 'data_output_pr = ' // &
1166	TRIM( data_output_pr(var_count) ) // ' is not imp' // &
1167	'lemented for air_chemistry = .FALSE.'
1168	CALL message( 'chem_check_parameters', 'CM0433', 1, 2, 0, 6, 0 )
1169
1170	ELSE
1171	DO lsp = 1, nspec
1172	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) ) THEN
1173	cs_pr_count = cs_pr_count+1
1174	cs_pr_index(cs_pr_count) = lsp
1175	dopr_index(var_count) = pr_palm+cs_pr_count
1176	dopr_unit = 'ppm'
1177	IF (spec_name(1:2) == 'PM') THEN
1178	dopr_unit = 'kg m-3'
1179	ENDIF
1180	hom(:,2, dopr_index(var_count),:) = SPREAD( zu, 2, statistic_regions+1 )
1181	unit = dopr_unit
1182	ENDIF
1183	ENDDO
1184	ENDIF
1185
1186	END SUBROUTINE chem_check_data_output_pr
1187
1188
1189	!------------------------------------------------------------------------------!
1190	! Description:
1191	! ------------
1192	!> Check parameters routine for chemistry_model_mod
1193	!------------------------------------------------------------------------------!
1194	SUBROUTINE chem_check_parameters
1195
1196
1197	LOGICAL :: found
1198	INTEGER (iwp) :: lsp_usr !< running index for user defined chem spcs
1199	INTEGER (iwp) :: lsp !< running index for chem spcs.
1200	!
1201	!-- check for chemical reactions status
1202	IF ( chem_gasphase_on ) THEN
1203	message_string = 'Chemical reactions: ON'
1204	CALL message( 'chem_check_parameters', 'CM0421', 0, 0, 0, 6, 0 )
1205	ELSEIF ( .NOT. (chem_gasphase_on) ) THEN
1206	message_string = 'Chemical reactions: OFF'
1207	CALL message( 'chem_check_parameters', 'CM0422', 0, 0, 0, 6, 0 )
1208	ENDIF
1209	!
1210	!-- check for chemistry time-step
1211	IF ( call_chem_at_all_substeps ) THEN
1212	message_string = 'Chemistry is calculated at all meteorology time-step'
1213	CALL message( 'chem_check_parameters', 'CM0423', 0, 0, 0, 6, 0 )
1214	ELSEIF ( .not. (call_chem_at_all_substeps) ) THEN
1215	message_string = 'Sub-time-steps are skipped for chemistry time-steps'
1216	CALL message( 'chem_check_parameters', 'CM0424', 0, 0, 0, 6, 0 )
1217	ENDIF
1218	!
1219	!-- check for photolysis scheme
1220	IF ( (photolysis_scheme /= 'simple') .AND. (photolysis_scheme /= 'constant') ) THEN
1221	message_string = 'Incorrect photolysis scheme selected, please check spelling'
1222	CALL message( 'chem_check_parameters', 'CM0425', 1, 2, 0, 6, 0 )
1223	ENDIF
1224	!
1225	!-- check for decycling of chem species
1226	IF ( (.NOT. any(decycle_method == 'neumann') ) .AND. (.NOT. any(decycle_method == 'dirichlet') ) ) THEN
1227	message_string = 'Incorrect boundary conditions. Only neumann or ' &
1228	// 'dirichlet &available for decycling chemical species '
1229	CALL message( 'chem_check_parameters', 'CM0426', 1, 2, 0, 6, 0 )
1230	ENDIF
1231	!
1232	!-- check for chemical mechanism used
1233	CALL get_mechanism_name
1234	IF ( chem_mechanism /= TRIM( cs_mech ) ) THEN
1235	message_string = 'Incorrect chemistry mechanism selected, check spelling in namelist and/or chem_gasphase_mod'
1236	CALL message( 'chem_check_parameters', 'CM0462', 1, 2, 0, 6, 0 )
1237	ENDIF
1238	!
1239	!-- chem_check_parameters is called before the array chem_species is allocated!
1240	!-- temporary switch of this part of the check
1241	! RETURN !bK commented
1242
1243	CALL chem_init_internal
1244	!
1245	!-- check for initial chem species input
1246	lsp_usr = 1
1247	lsp = 1
1248	DO WHILE ( cs_name (lsp_usr) /= 'novalue')
1249	found = .FALSE.
1250	DO lsp = 1, nvar
1251	IF ( TRIM( cs_name (lsp_usr) ) == TRIM( chem_species(lsp)%name) ) THEN
1252	found = .TRUE.
1253	EXIT
1254	ENDIF
1255	ENDDO
1256	IF ( .NOT. found ) THEN
1257	message_string = 'Unused/incorrect input for initial surface value: ' // &
1258	TRIM( cs_name(lsp_usr) )
1259	CALL message( 'chem_check_parameters', 'CM0427', 1, 2, 0, 6, 0 )
1260	ENDIF
1261	lsp_usr = lsp_usr + 1
1262	ENDDO
1263	!
1264	!-- check for surface emission flux chem species
1265	lsp_usr = 1
1266	lsp = 1
1267	DO WHILE ( surface_csflux_name (lsp_usr) /= 'novalue')
1268	found = .FALSE.
1269	DO lsp = 1, nvar
1270	IF ( TRIM( surface_csflux_name (lsp_usr) ) == TRIM( chem_species(lsp)%name ) ) THEN
1271	found = .TRUE.
1272	EXIT
1273	ENDIF
1274	ENDDO
1275	IF ( .NOT. found ) THEN
1276	message_string = 'Unused/incorrect input of chemical species for surface emission fluxes: ' &
1277	// TRIM( surface_csflux_name(lsp_usr) )
1278	CALL message( 'chem_check_parameters', 'CM0428', 1, 2, 0, 6, 0 )
1279	ENDIF
1280	lsp_usr = lsp_usr + 1
1281	ENDDO
1282
1283	END SUBROUTINE chem_check_parameters
1284
1285
1286	!------------------------------------------------------------------------------!
1287	! Description:
1288	! ------------
1289	!> Subroutine defining 2D output variables for chemical species
1290	!> @todo: Remove "mode" from argument list, not used.
1291	!------------------------------------------------------------------------------!
1292	SUBROUTINE chem_data_output_2d( av, variable, found, grid, mode, local_pf, &
1293	two_d, nzb_do, nzt_do, fill_value )
1294
1295
1296	CHARACTER (LEN=*) :: grid !<
1297	CHARACTER (LEN=*) :: mode !<
1298	CHARACTER (LEN=*) :: variable !<
1299	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1300	INTEGER(iwp) :: nzb_do !< lower limit of the domain (usually nzb)
1301	INTEGER(iwp) :: nzt_do !< upper limit of the domain (usually nzt+1)
1302	LOGICAL :: found !<
1303	LOGICAL :: two_d !< flag parameter that indicates 2D variables (horizontal cross sections)
1304	REAL(wp) :: fill_value
1305	REAL(wp), DIMENSION(nxl:nxr,nys:nyn,nzb:nzt+1) :: local_pf
1306
1307	!
1308	!-- local variables.
1309	CHARACTER(LEN=16) :: spec_name
1310	INTEGER(iwp) :: lsp
1311	INTEGER(iwp) :: i !< grid index along x-direction
1312	INTEGER(iwp) :: j !< grid index along y-direction
1313	INTEGER(iwp) :: k !< grid index along z-direction
1314	INTEGER(iwp) :: m !< running indices for surfaces
1315	INTEGER(iwp) :: char_len !< length of a character string
1316	!
1317	!-- Next statement is to avoid compiler warnings about unused variables
1318	IF ( mode(1:1) == ' ' .OR. two_d ) CONTINUE
1319
1320	found = .FALSE.
1321	char_len = LEN_TRIM( variable )
1322
1323	spec_name = TRIM( variable(4:char_len-3) )
1324	!
1325	!-- Output of emission values, i.e. surface fluxes cssws.
1326	IF ( variable(1:3) == 'em_' ) THEN
1327
1328	local_pf = 0.0_wp
1329
1330	DO lsp = 1, nvar
1331	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1332	!
1333	!-- No average output for now.
1334	DO m = 1, surf_lsm_h%ns
1335	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) = &
1336	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),nzb+1) &
1337	+ surf_lsm_h%cssws(lsp,m)
1338	ENDDO
1339	DO m = 1, surf_usm_h%ns
1340	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) = &
1341	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),nzb+1) &
1342	+ surf_usm_h%cssws(lsp,m)
1343	ENDDO
1344	grid = 'zu'
1345	found = .TRUE.
1346	ENDIF
1347	ENDDO
1348
1349	ELSE
1350
1351	DO lsp=1,nspec
1352	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name ) .AND. &
1353	( (variable(char_len-2:) == '_xy') .OR. &
1354	(variable(char_len-2:) == '_xz') .OR. &
1355	(variable(char_len-2:) == '_yz') ) ) THEN
1356	!
1357	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1358	! IF(myid == 0) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1359	! TRIM( chem_species(lsp)%name )
1360	IF (av == 0) THEN
1361	DO i = nxl, nxr
1362	DO j = nys, nyn
1363	DO k = nzb_do, nzt_do
1364	local_pf(i,j,k) = MERGE( &
1365	chem_species(lsp)%conc(k,j,i), &
1366	REAL( fill_value, KIND = wp ), &
1367	BTEST( wall_flags_0(k,j,i), 0 ) )
1368	ENDDO
1369	ENDDO
1370	ENDDO
1371
1372	ELSE
1373	DO i = nxl, nxr
1374	DO j = nys, nyn
1375	DO k = nzb_do, nzt_do
1376	local_pf(i,j,k) = MERGE( &
1377	chem_species(lsp)%conc_av(k,j,i), &
1378	REAL( fill_value, KIND = wp ), &
1379	BTEST( wall_flags_0(k,j,i), 0 ) )
1380	ENDDO
1381	ENDDO
1382	ENDDO
1383	ENDIF
1384	grid = 'zu'
1385	found = .TRUE.
1386	ENDIF
1387	ENDDO
1388	ENDIF
1389
1390	RETURN
1391
1392	END SUBROUTINE chem_data_output_2d
1393
1394
1395	!------------------------------------------------------------------------------!
1396	! Description:
1397	! ------------
1398	!> Subroutine defining 3D output variables for chemical species
1399	!------------------------------------------------------------------------------!
1400	SUBROUTINE chem_data_output_3d( av, variable, found, local_pf, fill_value, nzb_do, nzt_do )
1401
1402
1403	USE surface_mod
1404
1405	CHARACTER (LEN=*) :: variable !<
1406	INTEGER(iwp) :: av !<
1407	INTEGER(iwp) :: nzb_do !< lower limit of the data output (usually 0)
1408	INTEGER(iwp) :: nzt_do !< vertical upper limit of the data output (usually nz_do3d)
1409
1410	LOGICAL :: found !<
1411
1412	REAL(wp) :: fill_value !<
1413	REAL(sp), DIMENSION(nxl:nxr,nys:nyn,nzb_do:nzt_do) :: local_pf
1414	!
1415	!-- local variables
1416	CHARACTER(LEN=16) :: spec_name
1417	INTEGER(iwp) :: i
1418	INTEGER(iwp) :: j
1419	INTEGER(iwp) :: k
1420	INTEGER(iwp) :: m !< running indices for surfaces
1421	INTEGER(iwp) :: l
1422	INTEGER(iwp) :: lsp !< running index for chem spcs
1423
1424
1425	found = .FALSE.
1426	IF ( .NOT. (variable(1:3) == 'kc_' .OR. variable(1:3) == 'em_' ) ) THEN
1427	RETURN
1428	ENDIF
1429
1430	spec_name = TRIM( variable(4:) )
1431
1432	IF ( variable(1:3) == 'em_' ) THEN
1433
1434	DO lsp = 1, nvar !!! cssws - nvar species, chem_species - nspec species !!!
1435	IF ( TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1436
1437	local_pf = 0.0_wp
1438	!
1439	!-- no average for now
1440	DO m = 1, surf_usm_h%ns
1441	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) = &
1442	local_pf(surf_usm_h%i(m),surf_usm_h%j(m),surf_usm_h%k(m)) + surf_usm_h%cssws(lsp,m)
1443	ENDDO
1444	DO m = 1, surf_lsm_h%ns
1445	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) = &
1446	local_pf(surf_lsm_h%i(m),surf_lsm_h%j(m),surf_lsm_h%k(m)) + surf_lsm_h%cssws(lsp,m)
1447	ENDDO
1448	DO l = 0, 3
1449	DO m = 1, surf_usm_v(l)%ns
1450	local_pf(surf_usm_v(l)%i(m),surf_usm_v(l)%j(m),surf_usm_v(l)%k(m)) = &
1451	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)
1452	ENDDO
1453	DO m = 1, surf_lsm_v(l)%ns
1454	local_pf(surf_lsm_v(l)%i(m),surf_lsm_v(l)%j(m),surf_lsm_v(l)%k(m)) = &
1455	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)
1456	ENDDO
1457	ENDDO
1458	found = .TRUE.
1459	ENDIF
1460	ENDDO
1461	ELSE
1462	DO lsp = 1, nspec
1463	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1464	!
1465	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1466	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1467	! TRIM( chem_species(lsp)%name )
1468	IF (av == 0) THEN
1469	DO i = nxl, nxr
1470	DO j = nys, nyn
1471	DO k = nzb_do, nzt_do
1472	local_pf(i,j,k) = MERGE( &
1473	chem_species(lsp)%conc(k,j,i), &
1474	REAL( fill_value, KIND = wp ), &
1475	BTEST( wall_flags_0(k,j,i), 0 ) )
1476	ENDDO
1477	ENDDO
1478	ENDDO
1479
1480	ELSE
1481
1482	DO i = nxl, nxr
1483	DO j = nys, nyn
1484	DO k = nzb_do, nzt_do
1485	local_pf(i,j,k) = MERGE( &
1486	chem_species(lsp)%conc_av(k,j,i),&
1487	REAL( fill_value, KIND = wp ), &
1488	BTEST( wall_flags_0(k,j,i), 0 ) )
1489	ENDDO
1490	ENDDO
1491	ENDDO
1492	ENDIF
1493	found = .TRUE.
1494	ENDIF
1495	ENDDO
1496	ENDIF
1497
1498	RETURN
1499
1500	END SUBROUTINE chem_data_output_3d
1501
1502
1503	!------------------------------------------------------------------------------!
1504	! Description:
1505	! ------------
1506	!> Subroutine defining mask output variables for chemical species
1507	!------------------------------------------------------------------------------!
1508	SUBROUTINE chem_data_output_mask( av, variable, found, local_pf )
1509
1510
1511	USE control_parameters
1512
1513	USE surface_mod, &
1514	ONLY: get_topography_top_index_ji
1515
1516
1517	CHARACTER(LEN=5) :: grid !< flag to distinquish between staggered grids
1518	CHARACTER(LEN=*) :: variable !<
1519	INTEGER(iwp) :: av !< flag to control data output of instantaneous or time-averaged data
1520	LOGICAL :: found
1521	REAL(wp), DIMENSION(mask_size_l(mid,1),mask_size_l(mid,2),mask_size_l(mid,3)) :: &
1522	local_pf !<
1523	!
1524	!-- local variables.
1525	CHARACTER(LEN=16) :: spec_name
1526	INTEGER(iwp) :: lsp
1527	INTEGER(iwp) :: i !< grid index along x-direction
1528	INTEGER(iwp) :: j !< grid index along y-direction
1529	INTEGER(iwp) :: k !< grid index along z-direction
1530	INTEGER(iwp) :: topo_top_ind !< k index of highest horizontal surface
1531
1532	found = .TRUE.
1533	grid = 's'
1534
1535	spec_name = TRIM( variable(4:) )
1536
1537	DO lsp=1,nspec
1538	IF (TRIM( spec_name ) == TRIM( chem_species(lsp)%name) ) THEN
1539	!
1540	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1541	! IF(myid == 0 .AND. chem_debug0 ) WRITE(6,*) 'Output of species ' // TRIM( variable ) // &
1542	! TRIM( chem_species(lsp)%name )
1543	IF (av == 0) THEN
1544	IF ( .NOT. mask_surface(mid) ) THEN
1545
1546	DO i = 1, mask_size_l(mid,1)
1547	DO j = 1, mask_size_l(mid,2)
1548	DO k = 1, mask_size(mid,3)
1549	local_pf(i,j,k) = chem_species(lsp)%conc( &
1550	mask_k(mid,k), &
1551	mask_j(mid,j), &
1552	mask_i(mid,i) )
1553	ENDDO
1554	ENDDO
1555	ENDDO
1556
1557	ELSE
1558	!
1559	!-- Terrain-following masked output
1560	DO i = 1, mask_size_l(mid,1)
1561	DO j = 1, mask_size_l(mid,2)
1562	!
1563	!-- Get k index of highest horizontal surface
1564	topo_top_ind = get_topography_top_index_ji( &
1565	mask_j(mid,j), &
1566	mask_i(mid,i), &
1567	grid )
1568	!
1569	!-- Save output array
1570	DO k = 1, mask_size_l(mid,3)
1571	local_pf(i,j,k) = chem_species(lsp)%conc( &
1572	MIN( topo_top_ind+mask_k(mid,k), &
1573	nzt+1 ), &
1574	mask_j(mid,j), &
1575	mask_i(mid,i) )
1576	ENDDO
1577	ENDDO
1578	ENDDO
1579
1580	ENDIF
1581	ELSE
1582	IF ( .NOT. mask_surface(mid) ) THEN
1583
1584	DO i = 1, mask_size_l(mid,1)
1585	DO j = 1, mask_size_l(mid,2)
1586	DO k = 1, mask_size_l(mid,3)
1587	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1588	mask_k(mid,k), &
1589	mask_j(mid,j), &
1590	mask_i(mid,i) )
1591	ENDDO
1592	ENDDO
1593	ENDDO
1594
1595	ELSE
1596	!
1597	!-- Terrain-following masked output
1598	DO i = 1, mask_size_l(mid,1)
1599	DO j = 1, mask_size_l(mid,2)
1600	!
1601	!-- Get k index of highest horizontal surface
1602	topo_top_ind = get_topography_top_index_ji( &
1603	mask_j(mid,j), &
1604	mask_i(mid,i), &
1605	grid )
1606	!
1607	!-- Save output array
1608	DO k = 1, mask_size_l(mid,3)
1609	local_pf(i,j,k) = chem_species(lsp)%conc_av( &
1610	MIN( topo_top_ind+mask_k(mid,k), &
1611	nzt+1 ), &
1612	mask_j(mid,j), &
1613	mask_i(mid,i) )
1614	ENDDO
1615	ENDDO
1616	ENDDO
1617
1618	ENDIF
1619
1620	ENDIF
1621	found = .FALSE.
1622	ENDIF
1623	ENDDO
1624
1625	RETURN
1626
1627	END SUBROUTINE chem_data_output_mask
1628
1629
1630	!------------------------------------------------------------------------------!
1631	! Description:
1632	! ------------
1633	!> Subroutine defining appropriate grid for netcdf variables.
1634	!> It is called out from subroutine netcdf.
1635	!------------------------------------------------------------------------------!
1636	SUBROUTINE chem_define_netcdf_grid( var, found, grid_x, grid_y, grid_z )
1637
1638
1639	CHARACTER (LEN=*), INTENT(IN) :: var !<
1640	LOGICAL, INTENT(OUT) :: found !<
1641	CHARACTER (LEN=*), INTENT(OUT) :: grid_x !<
1642	CHARACTER (LEN=*), INTENT(OUT) :: grid_y !<
1643	CHARACTER (LEN=*), INTENT(OUT) :: grid_z !<
1644
1645	found = .TRUE.
1646
1647	IF ( var(1:3) == 'kc_' .OR. var(1:3) == 'em_' ) THEN !< always the same grid for chemistry variables
1648	grid_x = 'x'
1649	grid_y = 'y'
1650	grid_z = 'zu'
1651	ELSE
1652	found = .FALSE.
1653	grid_x = 'none'
1654	grid_y = 'none'
1655	grid_z = 'none'
1656	ENDIF
1657
1658
1659	END SUBROUTINE chem_define_netcdf_grid
1660
1661
1662	!------------------------------------------------------------------------------!
1663	! Description:
1664	! ------------
1665	!> Subroutine defining header output for chemistry model
1666	!------------------------------------------------------------------------------!
1667	SUBROUTINE chem_header( io )
1668
1669
1670	INTEGER(iwp), INTENT(IN) :: io !< Unit of the output file
1671	INTEGER(iwp) :: lsp !< running index for chem spcs
1672	INTEGER(iwp) :: cs_fixed
1673	CHARACTER (LEN=80) :: docsflux_chr
1674	CHARACTER (LEN=80) :: docsinit_chr
1675	!
1676	! Get name of chemical mechanism from chem_gasphase_mod
1677	CALL get_mechanism_name
1678	!
1679	!-- Write chemistry model header
1680	WRITE( io, 1 )
1681	!
1682	!-- Gasphase reaction status
1683	IF ( chem_gasphase_on ) THEN
1684	WRITE( io, 2 )
1685	ELSE
1686	WRITE( io, 3 )
1687	ENDIF
1688	!
1689	!-- Chemistry time-step
1690	WRITE ( io, 4 ) cs_time_step
1691	!
1692	!-- Emission mode info
1693	!-- At the moment the evaluation is done with both emiss_lod and mode_emis
1694	!-- but once salsa has been migrated to emiss_lod the .OR. mode_emis
1695	!-- conditions can be removed (ecc 20190513)
1696	IF ( (emiss_lod == 1) .OR. (mode_emis == 'DEFAULT') ) THEN
1697	WRITE ( io, 5 )
1698	ELSEIF ( (emiss_lod == 0) .OR. (mode_emis == 'PARAMETERIZED') ) THEN
1699	WRITE ( io, 6 )
1700	ELSEIF ( (emiss_lod == 2) .OR. (mode_emis == 'PRE-PROCESSED') ) THEN
1701	WRITE ( io, 7 )
1702	ENDIF
1703	!
1704	!-- Photolysis scheme info
1705	IF ( photolysis_scheme == "simple" ) THEN
1706	WRITE( io, 8 )
1707	ELSEIF (photolysis_scheme == "constant" ) THEN
1708	WRITE( io, 9 )
1709	ENDIF
1710	!
1711	!-- Emission flux info
1712	lsp = 1
1713	docsflux_chr ='Chemical species for surface emission flux: '
1714	DO WHILE ( surface_csflux_name(lsp) /= 'novalue' )
1715	docsflux_chr = TRIM( docsflux_chr ) // ' ' // TRIM( surface_csflux_name(lsp) ) // ','
1716	IF ( LEN_TRIM( docsflux_chr ) >= 75 ) THEN
1717	WRITE ( io, 10 ) docsflux_chr
1718	docsflux_chr = ' '
1719	ENDIF
1720	lsp = lsp + 1
1721	ENDDO
1722
1723	IF ( docsflux_chr /= '' ) THEN
1724	WRITE ( io, 10 ) docsflux_chr
1725	ENDIF
1726	!
1727	!-- initializatoin of Surface and profile chemical species
1728
1729	lsp = 1
1730	docsinit_chr ='Chemical species for initial surface and profile emissions: '
1731	DO WHILE ( cs_name(lsp) /= 'novalue' )
1732	docsinit_chr = TRIM( docsinit_chr ) // ' ' // TRIM( cs_name(lsp) ) // ','
1733	IF ( LEN_TRIM( docsinit_chr ) >= 75 ) THEN
1734	WRITE ( io, 11 ) docsinit_chr
1735	docsinit_chr = ' '
1736	ENDIF
1737	lsp = lsp + 1
1738	ENDDO
1739
1740	IF ( docsinit_chr /= '' ) THEN
1741	WRITE ( io, 11 ) docsinit_chr
1742	ENDIF
1743	!
1744	!-- number of variable and fix chemical species and number of reactions
1745	cs_fixed = nspec - nvar
1746
1747	WRITE ( io, * ) ' --> Chemical Mechanism : ', cs_mech
1748	WRITE ( io, * ) ' --> Chemical species, variable: ', nvar
1749	WRITE ( io, * ) ' --> Chemical species, fixed : ', cs_fixed
1750	WRITE ( io, * ) ' --> Total number of reactions : ', nreact
1751
1752
1753	1 FORMAT (//' Chemistry model information:'/ &
1754	' ----------------------------'/)
1755	2 FORMAT (' --> Chemical reactions are turned on')
1756	3 FORMAT (' --> Chemical reactions are turned off')
1757	4 FORMAT (' --> Time-step for chemical species: ',F6.2, ' s')
1758	5 FORMAT (' --> Emission mode = DEFAULT ')
1759	6 FORMAT (' --> Emission mode = PARAMETERIZED ')
1760	7 FORMAT (' --> Emission mode = PRE-PROCESSED ')
1761	8 FORMAT (' --> Photolysis scheme used = simple ')
1762	9 FORMAT (' --> Photolysis scheme used = constant ')
1763	10 FORMAT (/' ',A)
1764	11 FORMAT (/' ',A)
1765	!
1766	!
1767	END SUBROUTINE chem_header
1768
1769
1770	!------------------------------------------------------------------------------!
1771	! Description:
1772	! ------------
1773	!> Subroutine initializating chemistry_model_mod specific arrays
1774	!------------------------------------------------------------------------------!
1775	SUBROUTINE chem_init_arrays
1776	!
1777	!-- Please use this place to allocate required arrays
1778
1779	END SUBROUTINE chem_init_arrays
1780
1781
1782	!------------------------------------------------------------------------------!
1783	! Description:
1784	! ------------
1785	!> Subroutine initializating chemistry_model_mod
1786	!------------------------------------------------------------------------------!
1787	SUBROUTINE chem_init
1788
1789	USE chem_emissions_mod, &
1790	ONLY: chem_emissions_init
1791
1792	USE netcdf_data_input_mod, &
1793	ONLY: init_3d
1794
1795
1796	INTEGER(iwp) :: i !< running index x dimension
1797	INTEGER(iwp) :: j !< running index y dimension
1798	INTEGER(iwp) :: n !< running index for chemical species
1799
1800
1801	IF ( debug_output ) CALL debug_message( 'chem_init', 'start' )
1802	!
1803	!-- Next statement is to avoid compiler warning about unused variables
1804	IF ( ( ilu_arable + ilu_coniferous_forest + ilu_deciduous_forest + ilu_mediterrean_scrub + &
1805	ilu_permanent_crops + ilu_savanna + ilu_semi_natural_veg + ilu_tropical_forest + &
1806	ilu_urban ) == 0 ) CONTINUE
1807
1808	IF ( emissions_anthropogenic ) CALL chem_emissions_init
1809	!
1810	!-- Chemistry variables will be initialized if availabe from dynamic
1811	!-- input file. Note, it is possible to initialize only part of the chemistry
1812	!-- variables from dynamic input.
1813	IF ( INDEX( initializing_actions, 'inifor' ) /= 0 ) THEN
1814	DO n = 1, nspec
1815	IF ( init_3d%from_file_chem(n) ) THEN
1816	DO i = nxlg, nxrg
1817	DO j = nysg, nyng
1818	chem_species(n)%conc(:,j,i) = init_3d%chem_init(:,n)
1819	ENDDO
1820	ENDDO
1821	ENDIF
1822	ENDDO
1823	ENDIF
1824
1825	IF ( debug_output ) CALL debug_message( 'chem_init', 'end' )
1826
1827	END SUBROUTINE chem_init
1828
1829
1830	!------------------------------------------------------------------------------!
1831	! Description:
1832	! ------------
1833	!> Subroutine initializating chemistry_model_mod
1834	!> internal workaround for chem_species dependency in chem_check_parameters
1835	!------------------------------------------------------------------------------!
1836	SUBROUTINE chem_init_internal
1837
1838	USE pegrid
1839
1840	USE netcdf_data_input_mod, &
1841	ONLY: chem_emis, chem_emis_att, input_pids_dynamic, init_3d, &
1842	netcdf_data_input_chemistry_data
1843
1844	!
1845	!-- Local variables
1846	INTEGER(iwp) :: i !< running index for for horiz numerical grid points
1847	INTEGER(iwp) :: j !< running index for for horiz numerical grid points
1848	INTEGER(iwp) :: lsp !< running index for chem spcs
1849	INTEGER(iwp) :: lpr_lev !< running index for chem spcs profile level
1850
1851	IF ( emissions_anthropogenic ) THEN
1852	CALL netcdf_data_input_chemistry_data( chem_emis_att, chem_emis )
1853	ENDIF
1854	!
1855	!-- Allocate memory for chemical species
1856	ALLOCATE( chem_species(nspec) )
1857	ALLOCATE( spec_conc_1 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1858	ALLOCATE( spec_conc_2 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1859	ALLOCATE( spec_conc_3 (nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1860	ALLOCATE( spec_conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nspec) )
1861	ALLOCATE( phot_frequen(nphot) )
1862	ALLOCATE( freq_1(nzb:nzt+1,nysg:nyng,nxlg:nxrg,nphot) )
1863	ALLOCATE( bc_cs_t_val(nspec) )
1864	!
1865	!-- Initialize arrays
1866	spec_conc_1 (:,:,:,:) = 0.0_wp
1867	spec_conc_2 (:,:,:,:) = 0.0_wp
1868	spec_conc_3 (:,:,:,:) = 0.0_wp
1869	spec_conc_av(:,:,:,:) = 0.0_wp
1870
1871
1872	DO lsp = 1, nspec
1873	chem_species(lsp)%name = spc_names(lsp)
1874
1875	chem_species(lsp)%conc (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1 (:,:,:,lsp)
1876	chem_species(lsp)%conc_p (nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2 (:,:,:,lsp)
1877	chem_species(lsp)%tconc_m(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_3 (:,:,:,lsp)
1878	chem_species(lsp)%conc_av(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_av(:,:,:,lsp)
1879
1880	ALLOCATE (chem_species(lsp)%cssws_av(nysg:nyng,nxlg:nxrg))
1881	chem_species(lsp)%cssws_av = 0.0_wp
1882	!
1883	!-- The following block can be useful when emission module is not applied. &
1884	!-- if emission module is applied the following block will be overwritten.
1885	ALLOCATE (chem_species(lsp)%flux_s_cs(nzb+1:nzt,0:threads_per_task-1))
1886	ALLOCATE (chem_species(lsp)%diss_s_cs(nzb+1:nzt,0:threads_per_task-1))
1887	ALLOCATE (chem_species(lsp)%flux_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1888	ALLOCATE (chem_species(lsp)%diss_l_cs(nzb+1:nzt,nys:nyn,0:threads_per_task-1))
1889	chem_species(lsp)%flux_s_cs = 0.0_wp
1890	chem_species(lsp)%flux_l_cs = 0.0_wp
1891	chem_species(lsp)%diss_s_cs = 0.0_wp
1892	chem_species(lsp)%diss_l_cs = 0.0_wp
1893	!
1894	!-- Allocate memory for initial concentration profiles
1895	!-- (concentration values come from namelist)
1896	!-- (@todo (FK): Because of this, chem_init is called in palm before
1897	!-- check_parameters, since conc_pr_init is used there.
1898	!-- We have to find another solution since chem_init should
1899	!-- eventually be called from init_3d_model!!)
1900	ALLOCATE ( chem_species(lsp)%conc_pr_init(0:nz+1) )
1901	chem_species(lsp)%conc_pr_init(:) = 0.0_wp
1902
1903	ENDDO
1904	!
1905	!-- Initial concentration of profiles is prescribed by parameters cs_profile
1906	!-- and cs_heights in the namelist &chemistry_parameters
1907
1908	CALL chem_init_profiles
1909	!
1910	!-- In case there is dynamic input file, create a list of names for chemistry
1911	!-- initial input files. Also, initialize array that indicates whether the
1912	!-- respective variable is on file or not.
1913	IF ( input_pids_dynamic ) THEN
1914	ALLOCATE( init_3d%var_names_chem(1:nspec) )
1915	ALLOCATE( init_3d%from_file_chem(1:nspec) )
1916	init_3d%from_file_chem(:) = .FALSE.
1917
1918	DO lsp = 1, nspec
1919	init_3d%var_names_chem(lsp) = init_3d%init_char // TRIM( chem_species(lsp)%name )
1920	ENDDO
1921	ENDIF
1922	!
1923	!-- Initialize model variables
1924	IF ( TRIM( initializing_actions ) /= 'read_restart_data' .AND. &
1925	TRIM( initializing_actions ) /= 'cyclic_fill' ) THEN
1926	!
1927	!-- First model run of a possible job queue.
1928	!-- Initial profiles of the variables must be computed.
1929	IF ( INDEX( initializing_actions, 'set_1d-model_profiles' ) /= 0 ) THEN
1930	!
1931	!-- Transfer initial profiles to the arrays of the 3D model
1932	DO lsp = 1, nspec
1933	DO i = nxlg, nxrg
1934	DO j = nysg, nyng
1935	DO lpr_lev = 1, nz + 1
1936	chem_species(lsp)%conc(lpr_lev,j,i) = chem_species(lsp)%conc_pr_init(lpr_lev)
1937	ENDDO
1938	ENDDO
1939	ENDDO
1940	ENDDO
1941
1942	ELSEIF ( INDEX(initializing_actions, 'set_constant_profiles') /= 0 ) &
1943	THEN
1944
1945	DO lsp = 1, nspec
1946	DO i = nxlg, nxrg
1947	DO j = nysg, nyng
1948	chem_species(lsp)%conc(:,j,i) = chem_species(lsp)%conc_pr_init
1949	ENDDO
1950	ENDDO
1951	ENDDO
1952
1953	ENDIF
1954	!
1955	!-- If required, change the surface chem spcs at the start of the 3D run
1956	IF ( cs_surface_initial_change(1) /= 0.0_wp ) THEN
1957	DO lsp = 1, nspec
1958	chem_species(lsp)%conc(nzb,:,:) = chem_species(lsp)%conc(nzb,:,:) + &
1959	cs_surface_initial_change(lsp)
1960	ENDDO
1961	ENDIF
1962	!
1963	!-- Initiale old and new time levels.
1964	DO lsp = 1, nvar
1965	chem_species(lsp)%tconc_m = 0.0_wp
1966	chem_species(lsp)%conc_p = chem_species(lsp)%conc
1967	ENDDO
1968
1969	ENDIF
1970
1971	DO lsp = 1, nphot
1972	phot_frequen(lsp)%name = phot_names(lsp)
1973	!
1974	!-- todo: remove or replace by "CALL message" mechanism (kanani)
1975	!-- IF( myid == 0 ) THEN
1976	!-- WRITE(6,'(a,i4,3x,a)') 'Photolysis: ',lsp,TRIM( phot_names(lsp) )
1977	!-- ENDIF
1978	phot_frequen(lsp)%freq(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => freq_1(:,:,:,lsp)
1979	ENDDO
1980
1981	! CALL photolysis_init ! probably also required for restart
1982
1983	RETURN
1984
1985	END SUBROUTINE chem_init_internal
1986
1987
1988	!------------------------------------------------------------------------------!
1989	! Description:
1990	! ------------
1991	!> Subroutine defining initial vertical profiles of chemical species (given by
1992	!> namelist parameters chem_profiles and chem_heights) --> which should work
1993	!> analogue to parameters u_profile, v_profile and uv_heights)
1994	!------------------------------------------------------------------------------!
1995	SUBROUTINE chem_init_profiles
1996	!
1997	!-- SUBROUTINE is called from chem_init in case of TRIM( initializing_actions ) /= 'read_restart_data'
1998	!< We still need to see what has to be done in case of restart run
1999
2000	USE chem_modules
2001
2002	!
2003	!-- Local variables
2004	INTEGER :: lsp !< running index for number of species in derived data type species_def
2005	INTEGER :: lsp_usr !< running index for number of species (user defined) in cs_names, cs_profiles etc
2006	INTEGER :: lpr_lev !< running index for profile level for each chem spcs.
2007	INTEGER :: npr_lev !< the next available profile lev
2008	!
2009	!-- Parameter "cs_profile" and "cs_heights" are used to prescribe user defined initial profiles
2010	!-- and heights. If parameter "cs_profile" is not prescribed then initial surface values
2011	!-- "cs_surface" are used as constant initial profiles for each species. If "cs_profile" and
2012	!-- "cs_heights" are prescribed, their values will!override the constant profile given by
2013	!-- "cs_surface".
2014	IF ( TRIM( initializing_actions ) /= 'read_restart_data' ) THEN
2015	lsp_usr = 1
2016	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' ) !'novalue' is the default
2017	DO lsp = 1, nspec !
2018	!
2019	!-- create initial profile (conc_pr_init) for each chemical species
2020	IF ( TRIM( chem_species(lsp)%name ) == TRIM( cs_name(lsp_usr) ) ) THEN !
2021	IF ( cs_profile(lsp_usr,1) == 9999999.9_wp ) THEN
2022	!
2023	!-- set a vertically constant profile based on the surface conc (cs_surface(lsp_usr)) of each species
2024	DO lpr_lev = 0, nzt+1
2025	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_surface(lsp_usr)
2026	ENDDO
2027	ELSE
2028	IF ( cs_heights(1,1) /= 0.0_wp ) THEN
2029	message_string = 'The surface value of cs_heights must be 0.0'
2030	CALL message( 'chem_check_parameters', 'CM0434', 1, 2, 0, 6, 0 )
2031	ENDIF
2032
2033	use_prescribed_profile_data = .TRUE.
2034
2035	npr_lev = 1
2036	! chem_species(lsp)%conc_pr_init(0) = 0.0_wp
2037	DO lpr_lev = 1, nz+1
2038	IF ( npr_lev < 100 ) THEN
2039	DO WHILE ( cs_heights(lsp_usr, npr_lev+1) <= zu(lpr_lev) )
2040	npr_lev = npr_lev + 1
2041	IF ( npr_lev == 100 ) THEN
2042	message_string = 'number of chem spcs exceeding the limit'
2043	CALL message( 'chem_check_parameters', 'CM0435', 1, 2, 0, 6, 0 )
2044	EXIT
2045	ENDIF
2046	ENDDO
2047	ENDIF
2048	IF ( npr_lev < 100 .AND. cs_heights(lsp_usr,npr_lev+1) /= 9999999.9_wp ) THEN
2049	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev) + &
2050	( zu(lpr_lev) - cs_heights(lsp_usr, npr_lev) ) / &
2051	( cs_heights(lsp_usr, (npr_lev + 1)) - cs_heights(lsp_usr, npr_lev ) ) * &
2052	( cs_profile(lsp_usr, (npr_lev + 1)) - cs_profile(lsp_usr, npr_lev ) )
2053	ELSE
2054	chem_species(lsp)%conc_pr_init(lpr_lev) = cs_profile(lsp_usr, npr_lev)
2055	ENDIF
2056	ENDDO
2057	ENDIF
2058	!
2059	!-- If a profile is prescribed explicity using cs_profiles and cs_heights, then
2060	!-- chem_species(lsp)%conc_pr_init is populated with the specific "lsp" based
2061	!-- on the cs_profiles(lsp_usr,:) and cs_heights(lsp_usr,:).
2062	ENDIF
2063	ENDDO
2064	lsp_usr = lsp_usr + 1
2065	ENDDO
2066	ENDIF
2067
2068	END SUBROUTINE chem_init_profiles
2069
2070
2071	!------------------------------------------------------------------------------!
2072	! Description:
2073	! ------------
2074	!> Subroutine to integrate chemical species in the given chemical mechanism
2075	!------------------------------------------------------------------------------!
2076	SUBROUTINE chem_integrate_ij( i, j )
2077
2078	USE statistics, &
2079	ONLY: weight_pres
2080
2081	USE control_parameters, &
2082	ONLY: dt_3d, intermediate_timestep_count, time_since_reference_point
2083
2084
2085	INTEGER,INTENT(IN) :: i
2086	INTEGER,INTENT(IN) :: j
2087	!
2088	!-- local variables
2089	INTEGER(iwp) :: lsp !< running index for chem spcs.
2090	INTEGER(iwp) :: lph !< running index for photolysis frequencies
2091	INTEGER, DIMENSION(20) :: istatus
2092	REAL(kind=wp), DIMENSION(nzb+1:nzt,nspec) :: tmp_conc
2093	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_temp
2094	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_qvap
2095	REAL(kind=wp), DIMENSION(nzb+1:nzt,nphot) :: tmp_phot
2096	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact
2097	REAL(kind=wp), DIMENSION(nzb+1:nzt) :: tmp_fact_i !< conversion factor between
2098	!< molecules cm^{-3} and ppm
2099
2100	INTEGER,DIMENSION(nzb+1:nzt) :: nacc !< Number of accepted steps
2101	INTEGER,DIMENSION(nzb+1:nzt) :: nrej !< Number of rejected steps
2102
2103	REAL(wp) :: conv !< conversion factor
2104	REAL(wp), PARAMETER :: ppm2fr = 1.0e-6_wp !< Conversion factor ppm to fraction
2105	REAL(wp), PARAMETER :: fr2ppm = 1.0e6_wp !< Conversion factor fraction to ppm
2106	! REAL(wp), PARAMETER :: xm_air = 28.96_wp !< Mole mass of dry air
2107	! REAL(wp), PARAMETER :: xm_h2o = 18.01528_wp !< Mole mass of water vapor
2108	REAL(wp), PARAMETER :: t_std = 273.15_wp !< standard pressure (Pa)
2109	REAL(wp), PARAMETER :: p_std = 101325.0_wp !< standard pressure (Pa)
2110	REAL(wp), PARAMETER :: vmolcm = 22.414e3_wp !< Mole volume (22.414 l) in cm^3
2111	REAL(wp), PARAMETER :: xna = 6.022e23_wp !< Avogadro number (molecules/mol)
2112
2113	REAL(wp),DIMENSION(size(rcntrl)) :: rcntrl_local
2114
2115	REAL(kind=wp) :: dt_chem
2116	!
2117	!-- Set chem_gasphase_on to .FALSE. if you want to skip computation of gas phase chemistry
2118	IF (chem_gasphase_on) THEN
2119	nacc = 0
2120	nrej = 0
2121
2122	tmp_temp(:) = pt(nzb+1:nzt,j,i) * exner(nzb+1:nzt)
2123	!
2124	!-- convert ppm to molecules/cm**3
2125	!-- tmp_fact = 1.e-6_wp6.022e23_wp/(22.414_wp1000._wp) * 273.15_wp *
2126	!-- hyp(nzb+1:nzt)/( 101300.0_wp * tmp_temp )
2127	conv = ppm2fr * xna / vmolcm
2128	tmp_fact(:) = conv * t_std * hyp(nzb+1:nzt) / (tmp_temp(:) * p_std)
2129	tmp_fact_i = 1.0_wp/tmp_fact
2130
2131	IF ( humidity ) THEN
2132	IF ( bulk_cloud_model ) THEN
2133	tmp_qvap(:) = ( q(nzb+1:nzt,j,i) - ql(nzb+1:nzt,j,i) ) * &
2134	xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2135	ELSE
2136	tmp_qvap(:) = q(nzb+1:nzt,j,i) * xm_air/xm_h2o * fr2ppm * tmp_fact(:)
2137	ENDIF
2138	ELSE
2139	tmp_qvap(:) = 0.01 * xm_air/xm_h2o * fr2ppm * tmp_fact(:) !< Constant value for q if water vapor is not computed
2140	ENDIF
2141
2142	DO lsp = 1,nspec
2143	tmp_conc(:,lsp) = chem_species(lsp)%conc(nzb+1:nzt,j,i) * tmp_fact(:)
2144	ENDDO
2145
2146	DO lph = 1,nphot
2147	tmp_phot(:,lph) = phot_frequen(lph)%freq(nzb+1:nzt,j,i)
2148	ENDDO
2149	!
2150	!-- Compute length of time step
2151	IF ( call_chem_at_all_substeps ) THEN
2152	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
2153	ELSE
2154	dt_chem = dt_3d
2155	ENDIF
2156
2157	cs_time_step = dt_chem
2158
2159	IF(maxval(rcntrl) > 0.0) THEN ! Only if rcntrl is set
2160	IF( time_since_reference_point <= 2*dt_3d) THEN
2161	rcntrl_local = 0
2162	ELSE
2163	rcntrl_local = rcntrl
2164	ENDIF
2165	ELSE
2166	rcntrl_local = 0
2167	END IF
2168
2169	CALL chem_gasphase_integrate ( dt_chem, tmp_conc, tmp_temp, tmp_qvap, tmp_fact, tmp_phot, &
2170	icntrl_i = icntrl, rcntrl_i = rcntrl_local, xnacc = nacc, xnrej = nrej, istatus=istatus )
2171
2172	DO lsp = 1,nspec
2173	chem_species(lsp)%conc (nzb+1:nzt,j,i) = tmp_conc(:,lsp) * tmp_fact_i(:)
2174	ENDDO
2175
2176
2177	ENDIF
2178
2179	RETURN
2180	END SUBROUTINE chem_integrate_ij
2181
2182
2183	!------------------------------------------------------------------------------!
2184	! Description:
2185	! ------------
2186	!> Subroutine defining parin for &chemistry_parameters for chemistry model
2187	!------------------------------------------------------------------------------!
2188	SUBROUTINE chem_parin
2189
2190	USE chem_modules
2191	USE control_parameters
2192
2193	USE pegrid
2194	USE statistics
2195
2196
2197	CHARACTER (LEN=80) :: line !< dummy string that contains the current line of the parameter file
2198
2199	REAL(wp), DIMENSION(nmaxfixsteps) :: my_steps !< List of fixed timesteps my_step(1) = 0.0 automatic stepping
2200	INTEGER(iwp) :: i !<
2201	INTEGER(iwp) :: max_pr_cs_tmp !<
2202
2203
2204	NAMELIST /chemistry_parameters/ bc_cs_b, &
2205	bc_cs_t, &
2206	call_chem_at_all_substeps, &
2207	chem_debug0, &
2208	chem_debug1, &
2209	chem_debug2, &
2210	chem_gasphase_on, &
2211	chem_mechanism, &
2212	cs_heights, &
2213	cs_name, &
2214	cs_profile, &
2215	cs_surface, &
2216	cs_surface_initial_change, &
2217	cs_vertical_gradient_level, &
2218	daytype_mdh, &
2219	decycle_chem_lr, &
2220	decycle_chem_ns, &
2221	decycle_method, &
2222	deposition_dry, &
2223	emissions_anthropogenic, &
2224	emiss_lod, &
2225	emiss_factor_main, &
2226	emiss_factor_side, &
2227	icntrl, &
2228	main_street_id, &
2229	max_street_id, &
2230	mode_emis, &
2231	my_steps, &
2232	nest_chemistry, &
2233	rcntrl, &
2234	side_street_id, &
2235	photolysis_scheme, &
2236	wall_csflux, &
2237	cs_vertical_gradient, &
2238	top_csflux, &
2239	surface_csflux, &
2240	surface_csflux_name, &
2241	time_fac_type
2242	!
2243	!-- analogue to chem_names(nspj) we could invent chem_surfaceflux(nspj) and chem_topflux(nspj)
2244	!-- so this way we could prescribe a specific flux value for each species
2245	!> chemistry_parameters for initial profiles
2246	!> cs_names = 'O3', 'NO2', 'NO', ... to set initial profiles)
2247	!> cs_heights(1,:) = 0.0, 100.0, 500.0, 2000.0, .... (height levels where concs will be prescribed for O3)
2248	!> cs_heights(2,:) = 0.0, 200.0, 400.0, 1000.0, .... (same for NO2 etc.)
2249	!> cs_profiles(1,:) = 10.0, 20.0, 20.0, 30.0, ..... (chem spcs conc at height lvls chem_heights(1,:)) etc.
2250	!> If the respective concentration profile should be constant with height, then use "cs_surface( number of spcs)"
2251	!> then write these cs_surface values to chem_species(lsp)%conc_pr_init(:)
2252	!
2253	!-- Read chem namelist
2254
2255	CHARACTER(LEN=8) :: solver_type
2256
2257	icntrl = 0
2258	rcntrl = 0.0_wp
2259	my_steps = 0.0_wp
2260	photolysis_scheme = 'simple'
2261	atol = 1.0_wp
2262	rtol = 0.01_wp
2263	!
2264	!-- Try to find chemistry package
2265	REWIND ( 11 )
2266	line = ' '
2267	DO WHILE ( INDEX( line, '&chemistry_parameters' ) == 0 )
2268	READ ( 11, '(A)', END=20 ) line
2269	ENDDO
2270	BACKSPACE ( 11 )
2271	!
2272	!-- Read chemistry namelist
2273	READ ( 11, chemistry_parameters, ERR = 10, END = 20 )
2274	!
2275	!-- Enable chemistry model
2276	air_chemistry = .TRUE.
2277	GOTO 20
2278
2279	10 BACKSPACE( 11 )
2280	READ( 11 , '(A)') line
2281	CALL parin_fail_message( 'chemistry_parameters', line )
2282
2283	20 CONTINUE
2284	!
2285	!-- check for emission mode for chem species
2286
2287	IF ( emiss_lod < 0 ) THEN !- if LOD not defined in namelist
2288	IF ( ( mode_emis /= 'PARAMETERIZED' ) .AND. &
2289	( mode_emis /= 'DEFAULT' ) .AND. &
2290	( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2291	message_string = 'Incorrect mode_emiss option select. Please check spelling'
2292	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2293	ENDIF
2294	ELSE
2295	IF ( ( emiss_lod /= 0 ) .AND. &
2296	( emiss_lod /= 1 ) .AND. &
2297	( emiss_lod /= 2 ) ) THEN
2298	message_string = 'Invalid value for emiss_lod (0, 1, or 2)'
2299	CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2300	ENDIF
2301	ENDIF
2302
2303	! for reference (ecc)
2304	! IF ( (mode_emis /= 'PARAMETERIZED') .AND. ( mode_emis /= 'DEFAULT' ) .AND. ( mode_emis /= 'PRE-PROCESSED' ) ) THEN
2305	! message_string = 'Incorrect mode_emiss option select. Please check spelling'
2306	! CALL message( 'chem_check_parameters', 'CM0436', 1, 2, 0, 6, 0 )
2307	! ENDIF
2308
2309	!
2310	!-- conflict resolution for emiss_lod and mode_emis
2311	!-- 1) if emiss_lod is defined, have mode_emis assume same setting as emiss_lod
2312	!-- 2) if emiss_lod it not defined, have emiss_lod assuem same setting as mode_emis
2313	!-- this check is in place to retain backward compatibility with salsa until the
2314	!-- code is migrated completed to emiss_lod
2315	IF ( emiss_lod >= 0 ) THEN
2316	SELECT CASE ( emiss_lod )
2317	CASE (0) !- parameterized mode
2318	mode_emis = 'PARAMETERIZED'
2319	CASE (1) !- default mode
2320	mode_emis = 'DEFAULT'
2321	CASE (2) !- preprocessed mode
2322	mode_emis = 'PRE-PROCESSED'
2323	END SELECT
2324
2325	message_string = 'Synchronizing mode_emis to defined emiss_lod' // &
2326	CHAR(10) // ' ' // &
2327	'NOTE - mode_emis will be depreciated in future releases' // &
2328	CHAR(10) // ' ' // &
2329	'please use emiss_lod to define emission mode'
2330
2331	CALL message ( 'parin_chem', 'CM0463', 0, 0, 0, 6, 0 )
2332	ELSE ! if emiss_lod is not set
2333	SELECT CASE ( mode_emis )
2334	CASE ('PARAMETERIZED')
2335	emiss_lod = 0
2336	CASE ('DEFAULT')
2337	emiss_lod = 1
2338	CASE ('PRE-PROCESSED')
2339	emiss_lod = 2
2340	END SELECT
2341
2342	message_string = 'emiss_lod undefined. Using existing mod_emiss setting' // &
2343	CHAR(10) // ' ' // &
2344	'NOTE - mode_emis will be depreciated in future releases' // &
2345	CHAR(10) // ' ' // &
2346	' please use emiss_lod to define emission mode'
2347
2348	CALL message ( 'parin_chem', 'CM0464', 0, 0, 0, 6, 0 )
2349	ENDIF
2350
2351	t_steps = my_steps
2352	!
2353	!-- Determine the number of user-defined profiles and append them to the
2354	!-- standard data output (data_output_pr)
2355	max_pr_cs_tmp = 0
2356	i = 1
2357
2358	DO WHILE ( data_output_pr(i) /= ' ' .AND. i <= 100 )
2359	IF ( TRIM( data_output_pr(i)(1:3) ) == 'kc_' ) THEN
2360	max_pr_cs_tmp = max_pr_cs_tmp+1
2361	ENDIF
2362	i = i +1
2363	ENDDO
2364
2365	IF ( max_pr_cs_tmp > 0 ) THEN
2366	cs_pr_namelist_found = .TRUE.
2367	max_pr_cs = max_pr_cs_tmp
2368	ENDIF
2369
2370	! Set Solver Type
2371	IF(icntrl(3) == 0) THEN
2372	solver_type = 'rodas3' !Default
2373	ELSE IF(icntrl(3) == 1) THEN
2374	solver_type = 'ros2'
2375	ELSE IF(icntrl(3) == 2) THEN
2376	solver_type = 'ros3'
2377	ELSE IF(icntrl(3) == 3) THEN
2378	solver_type = 'ro4'
2379	ELSE IF(icntrl(3) == 4) THEN
2380	solver_type = 'rodas3'
2381	ELSE IF(icntrl(3) == 5) THEN
2382	solver_type = 'rodas4'
2383	ELSE IF(icntrl(3) == 6) THEN
2384	solver_type = 'Rang3'
2385	ELSE
2386	message_string = 'illegal solver type'
2387	CALL message( 'chem_parin', 'PA0506', 1, 2, 0, 6, 0 )
2388	END IF
2389
2390	!
2391	!-- todo: remove or replace by "CALL message" mechanism (kanani)
2392	! write(text,*) 'gas_phase chemistry: solver_type = ',TRIM( solver_type )
2393	!kk Has to be changed to right calling sequence
2394	! IF(myid == 0) THEN
2395	! write(9,*) ' '
2396	! write(9,*) 'kpp setup '
2397	! write(9,*) ' '
2398	! write(9,*) ' gas_phase chemistry: solver_type = ',TRIM( solver_type )
2399	! write(9,*) ' '
2400	! write(9,*) ' Hstart = ',rcntrl(3)
2401	! write(9,*) ' FacMin = ',rcntrl(4)
2402	! write(9,*) ' FacMax = ',rcntrl(5)
2403	! write(9,*) ' '
2404	! IF(vl_dim > 1) THEN
2405	! write(9,*) ' Vector mode vektor length = ',vl_dim
2406	! ELSE
2407	! write(9,*) ' Scalar mode'
2408	! ENDIF
2409	! write(9,*) ' '
2410	! END IF
2411
2412	RETURN
2413
2414	END SUBROUTINE chem_parin
2415
2416
2417	!------------------------------------------------------------------------------!
2418	! Description:
2419	! ------------
2420	!> Call for all grid points
2421	!------------------------------------------------------------------------------!
2422	SUBROUTINE chem_actions( location )
2423
2424
2425	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2426
2427	SELECT CASE ( location )
2428
2429	CASE ( 'before_prognostic_equations' )
2430	!
2431	!-- Chemical reactions and deposition
2432	IF ( chem_gasphase_on ) THEN
2433	!
2434	!-- If required, calculate photolysis frequencies -
2435	!-- UNFINISHED: Why not before the intermediate timestep loop?
2436	IF ( intermediate_timestep_count == 1 ) THEN
2437	CALL photolysis_control
2438	ENDIF
2439
2440	ENDIF
2441
2442	CASE DEFAULT
2443	CONTINUE
2444
2445	END SELECT
2446
2447	END SUBROUTINE chem_actions
2448
2449
2450	!------------------------------------------------------------------------------!
2451	! Description:
2452	! ------------
2453	!> Call for grid points i,j
2454	!------------------------------------------------------------------------------!
2455
2456	SUBROUTINE chem_actions_ij( i, j, location )
2457
2458
2459	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2460	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2461	CHARACTER (LEN=*), INTENT(IN) :: location !< call location string
2462	INTEGER(iwp) :: dummy !< call location string
2463
2464	IF ( air_chemistry ) dummy = i + j
2465
2466	SELECT CASE ( location )
2467
2468	CASE DEFAULT
2469	CONTINUE
2470
2471	END SELECT
2472
2473
2474	END SUBROUTINE chem_actions_ij
2475
2476
2477	!------------------------------------------------------------------------------!
2478	! Description:
2479	! ------------
2480	!> Call for all grid points
2481	!------------------------------------------------------------------------------!
2482	SUBROUTINE chem_non_advective_processes()
2483
2484
2485	INTEGER(iwp) :: i !<
2486	INTEGER(iwp) :: j !<
2487
2488	!
2489	!-- Calculation of chemical reactions and deposition.
2490
2491
2492	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2493
2494	IF ( chem_gasphase_on ) THEN
2495	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2496	!$OMP PARALLEL PRIVATE (i,j)
2497	!$OMP DO schedule(static,1)
2498	DO i = nxl, nxr
2499	DO j = nys, nyn
2500	CALL chem_integrate( i, j )
2501	ENDDO
2502	ENDDO
2503	!$OMP END PARALLEL
2504	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2505	ENDIF
2506
2507	IF ( deposition_dry ) THEN
2508	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2509	DO i = nxl, nxr
2510	DO j = nys, nyn
2511	CALL chem_depo( i, j )
2512	ENDDO
2513	ENDDO
2514	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2515	ENDIF
2516
2517	ENDIF
2518
2519
2520
2521	END SUBROUTINE chem_non_advective_processes
2522
2523
2524	!------------------------------------------------------------------------------!
2525	! Description:
2526	! ------------
2527	!> Call for grid points i,j
2528	!------------------------------------------------------------------------------!
2529	SUBROUTINE chem_non_advective_processes_ij( i, j )
2530
2531
2532	INTEGER(iwp), INTENT(IN) :: i !< grid index in x-direction
2533	INTEGER(iwp), INTENT(IN) :: j !< grid index in y-direction
2534
2535	!
2536	!-- Calculation of chemical reactions and deposition.
2537
2538
2539	IF ( intermediate_timestep_count == 1 .OR. call_chem_at_all_substeps ) THEN
2540
2541	IF ( chem_gasphase_on ) THEN
2542	CALL cpu_log( log_point_s(19), 'chem.reactions', 'start' )
2543	CALL chem_integrate( i, j )
2544	CALL cpu_log( log_point_s(19), 'chem.reactions', 'stop' )
2545	ENDIF
2546
2547	IF ( deposition_dry ) THEN
2548	CALL cpu_log( log_point_s(24), 'chem.deposition', 'start' )
2549	CALL chem_depo( i, j )
2550	CALL cpu_log( log_point_s(24), 'chem.deposition', 'stop' )
2551	ENDIF
2552
2553	ENDIF
2554
2555
2556
2557	END SUBROUTINE chem_non_advective_processes_ij
2558
2559	!------------------------------------------------------------------------------!
2560	! Description:
2561	! ------------
2562	!> routine for exchange horiz of chemical quantities
2563	!------------------------------------------------------------------------------!
2564	SUBROUTINE chem_exchange_horiz_bounds
2565
2566	INTEGER(iwp) :: lsp !<
2567	INTEGER(iwp) :: lsp_usr !<
2568
2569	!
2570	!-- Loop over chemical species
2571	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'start' )
2572	DO lsp = 1, nvar
2573	CALL exchange_horiz( chem_species(lsp)%conc, nbgp )
2574	lsp_usr = 1
2575	DO WHILE ( TRIM( cs_name( lsp_usr ) ) /= 'novalue' )
2576	IF ( TRIM(chem_species(lsp)%name) == TRIM(cs_name(lsp_usr)) ) THEN
2577
2578	CALL chem_boundary_conds( chem_species(lsp)%conc_p, &
2579	chem_species(lsp)%conc_pr_init )
2580
2581	ENDIF
2582	lsp_usr = lsp_usr +1
2583	ENDDO
2584
2585
2586	ENDDO
2587	CALL cpu_log( log_point_s(84), 'chem.exch-horiz', 'stop' )
2588
2589
2590	END SUBROUTINE chem_exchange_horiz_bounds
2591
2592
2593	!------------------------------------------------------------------------------!
2594	! Description:
2595	! ------------
2596	!> Subroutine calculating prognostic equations for chemical species
2597	!> (vector-optimized).
2598	!> Routine is called separately for each chemical species over a loop from
2599	!> prognostic_equations.
2600	!------------------------------------------------------------------------------!
2601	SUBROUTINE chem_prognostic_equations()
2602
2603
2604	INTEGER :: i !< running index
2605	INTEGER :: j !< running index
2606	INTEGER :: k !< running index
2607
2608	INTEGER(iwp) :: ilsp !<
2609
2610
2611	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'start' )
2612
2613	DO ilsp = 1, nvar
2614	!
2615	!-- Tendency terms for chemical species
2616	tend = 0.0_wp
2617	!
2618	!-- Advection terms
2619	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2620	IF ( ws_scheme_sca ) THEN
2621	CALL advec_s_ws( chem_species(ilsp)%conc, 'kc' )
2622	ELSE
2623	CALL advec_s_pw( chem_species(ilsp)%conc )
2624	ENDIF
2625	ELSE
2626	CALL advec_s_up( chem_species(ilsp)%conc )
2627	ENDIF
2628	!
2629	!-- Diffusion terms (the last three arguments are zero)
2630	CALL diffusion_s( chem_species(ilsp)%conc, &
2631	surf_def_h(0)%cssws(ilsp,:), &
2632	surf_def_h(1)%cssws(ilsp,:), &
2633	surf_def_h(2)%cssws(ilsp,:), &
2634	surf_lsm_h%cssws(ilsp,:), &
2635	surf_usm_h%cssws(ilsp,:), &
2636	surf_def_v(0)%cssws(ilsp,:), &
2637	surf_def_v(1)%cssws(ilsp,:), &
2638	surf_def_v(2)%cssws(ilsp,:), &
2639	surf_def_v(3)%cssws(ilsp,:), &
2640	surf_lsm_v(0)%cssws(ilsp,:), &
2641	surf_lsm_v(1)%cssws(ilsp,:), &
2642	surf_lsm_v(2)%cssws(ilsp,:), &
2643	surf_lsm_v(3)%cssws(ilsp,:), &
2644	surf_usm_v(0)%cssws(ilsp,:), &
2645	surf_usm_v(1)%cssws(ilsp,:), &
2646	surf_usm_v(2)%cssws(ilsp,:), &
2647	surf_usm_v(3)%cssws(ilsp,:) )
2648	!
2649	!-- Prognostic equation for chemical species
2650	DO i = nxl, nxr
2651	DO j = nys, nyn
2652	DO k = nzb+1, nzt
2653	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) &
2654	+ ( dt_3d * &
2655	( tsc(2) * tend(k,j,i) &
2656	+ tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) &
2657	) &
2658	- tsc(5) * rdf_sc(k) &
2659	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2660	) &
2661	* MERGE( 1.0_wp, 0.0_wp, BTEST( wall_flags_0(k,j,i), 0 ) )
2662
2663	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2664	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i)
2665	ENDIF
2666	ENDDO
2667	ENDDO
2668	ENDDO
2669	!
2670	!-- Calculate tendencies for the next Runge-Kutta step
2671	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2672	IF ( intermediate_timestep_count == 1 ) THEN
2673	DO i = nxl, nxr
2674	DO j = nys, nyn
2675	DO k = nzb+1, nzt
2676	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2677	ENDDO
2678	ENDDO
2679	ENDDO
2680	ELSEIF ( intermediate_timestep_count < &
2681	intermediate_timestep_count_max ) THEN
2682	DO i = nxl, nxr
2683	DO j = nys, nyn
2684	DO k = nzb+1, nzt
2685	chem_species(ilsp)%tconc_m(k,j,i) = - 9.5625_wp * tend(k,j,i) &
2686	+ 5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2687	ENDDO
2688	ENDDO
2689	ENDDO
2690	ENDIF
2691	ENDIF
2692
2693	ENDDO
2694
2695	CALL cpu_log( log_point_s(25), 'chem.advec+diff+prog', 'stop' )
2696
2697	END SUBROUTINE chem_prognostic_equations
2698
2699
2700	!------------------------------------------------------------------------------!
2701	! Description:
2702	! ------------
2703	!> Subroutine calculating prognostic equations for chemical species
2704	!> (cache-optimized).
2705	!> Routine is called separately for each chemical species over a loop from
2706	!> prognostic_equations.
2707	!------------------------------------------------------------------------------!
2708	SUBROUTINE chem_prognostic_equations_ij( i, j, i_omp_start, tn )
2709
2710
2711	INTEGER(iwp),INTENT(IN) :: i, j, i_omp_start, tn
2712	INTEGER(iwp) :: ilsp
2713	!
2714	!-- local variables
2715
2716	INTEGER :: k
2717
2718	DO ilsp = 1, nvar
2719	!
2720	!-- Tendency-terms for chem spcs.
2721	tend(:,j,i) = 0.0_wp
2722	!
2723	!-- Advection terms
2724	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2725	IF ( ws_scheme_sca ) THEN
2726	CALL advec_s_ws( i, j, chem_species(ilsp)%conc, 'kc', chem_species(ilsp)%flux_s_cs, &
2727	chem_species(ilsp)%diss_s_cs, chem_species(ilsp)%flux_l_cs, &
2728	chem_species(ilsp)%diss_l_cs, i_omp_start, tn )
2729	ELSE
2730	CALL advec_s_pw( i, j, chem_species(ilsp)%conc )
2731	ENDIF
2732	ELSE
2733	CALL advec_s_up( i, j, chem_species(ilsp)%conc )
2734	ENDIF
2735	!
2736	!-- Diffusion terms (the last three arguments are zero)
2737
2738	CALL diffusion_s( i, j, chem_species(ilsp)%conc, &
2739	surf_def_h(0)%cssws(ilsp,:), surf_def_h(1)%cssws(ilsp,:), &
2740	surf_def_h(2)%cssws(ilsp,:), &
2741	surf_lsm_h%cssws(ilsp,:), surf_usm_h%cssws(ilsp,:), &
2742	surf_def_v(0)%cssws(ilsp,:), surf_def_v(1)%cssws(ilsp,:), &
2743	surf_def_v(2)%cssws(ilsp,:), surf_def_v(3)%cssws(ilsp,:), &
2744	surf_lsm_v(0)%cssws(ilsp,:), surf_lsm_v(1)%cssws(ilsp,:), &
2745	surf_lsm_v(2)%cssws(ilsp,:), surf_lsm_v(3)%cssws(ilsp,:), &
2746	surf_usm_v(0)%cssws(ilsp,:), surf_usm_v(1)%cssws(ilsp,:), &
2747	surf_usm_v(2)%cssws(ilsp,:), surf_usm_v(3)%cssws(ilsp,:) )
2748	!
2749	!-- Prognostic equation for chem spcs
2750	DO k = nzb+1, nzt
2751	chem_species(ilsp)%conc_p(k,j,i) = chem_species(ilsp)%conc(k,j,i) + ( dt_3d * &
2752	( tsc(2) * tend(k,j,i) + &
2753	tsc(3) * chem_species(ilsp)%tconc_m(k,j,i) ) &
2754	- tsc(5) * rdf_sc(k) &
2755	* ( chem_species(ilsp)%conc(k,j,i) - chem_species(ilsp)%conc_pr_init(k) ) &
2756	) &
2757	* MERGE( 1.0_wp, 0.0_wp, &
2758	BTEST( wall_flags_0(k,j,i), 0 ) &
2759	)
2760
2761	IF ( chem_species(ilsp)%conc_p(k,j,i) < 0.0_wp ) THEN
2762	chem_species(ilsp)%conc_p(k,j,i) = 0.1_wp * chem_species(ilsp)%conc(k,j,i) !FKS6
2763	ENDIF
2764	ENDDO
2765	!
2766	!-- Calculate tendencies for the next Runge-Kutta step
2767	IF ( timestep_scheme(1:5) == 'runge' ) THEN
2768	IF ( intermediate_timestep_count == 1 ) THEN
2769	DO k = nzb+1, nzt
2770	chem_species(ilsp)%tconc_m(k,j,i) = tend(k,j,i)
2771	ENDDO
2772	ELSEIF ( intermediate_timestep_count < &
2773	intermediate_timestep_count_max ) THEN
2774	DO k = nzb+1, nzt
2775	chem_species(ilsp)%tconc_m(k,j,i) = -9.5625_wp * tend(k,j,i) + &
2776	5.3125_wp * chem_species(ilsp)%tconc_m(k,j,i)
2777	ENDDO
2778	ENDIF
2779	ENDIF
2780
2781	ENDDO
2782
2783	END SUBROUTINE chem_prognostic_equations_ij
2784
2785
2786	!------------------------------------------------------------------------------!
2787	! Description:
2788	! ------------
2789	!> Subroutine to read restart data of chemical species
2790	!------------------------------------------------------------------------------!
2791	SUBROUTINE chem_rrd_local( k, nxlf, nxlc, nxl_on_file, nxrf, nxrc, &
2792	nxr_on_file, nynf, nync, nyn_on_file, nysf, nysc, &
2793	nys_on_file, tmp_3d, found )
2794
2795	USE control_parameters
2796
2797
2798	CHARACTER (LEN=20) :: spc_name_av !<
2799
2800	INTEGER(iwp) :: lsp !<
2801	INTEGER(iwp) :: k !<
2802	INTEGER(iwp) :: nxlc !<
2803	INTEGER(iwp) :: nxlf !<
2804	INTEGER(iwp) :: nxl_on_file !<
2805	INTEGER(iwp) :: nxrc !<
2806	INTEGER(iwp) :: nxrf !<
2807	INTEGER(iwp) :: nxr_on_file !<
2808	INTEGER(iwp) :: nync !<
2809	INTEGER(iwp) :: nynf !<
2810	INTEGER(iwp) :: nyn_on_file !<
2811	INTEGER(iwp) :: nysc !<
2812	INTEGER(iwp) :: nysf !<
2813	INTEGER(iwp) :: nys_on_file !<
2814
2815	LOGICAL, INTENT(OUT) :: found
2816
2817	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
2818
2819
2820	found = .FALSE.
2821
2822
2823	IF ( ALLOCATED(chem_species) ) THEN
2824
2825	DO lsp = 1, nspec
2826
2827	!< for time-averaged chemical conc.
2828	spc_name_av = TRIM( chem_species(lsp)%name )//'_av'
2829
2830	IF ( restart_string(1:length) == TRIM( chem_species(lsp)%name) ) &
2831	THEN
2832	!< read data into tmp_3d
2833	IF ( k == 1 ) READ ( 13 ) tmp_3d
2834	!< fill ..%conc in the restart run
2835	chem_species(lsp)%conc(:,nysc-nbgp:nync+nbgp, &
2836	nxlc-nbgp:nxrc+nbgp) = &
2837	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2838	found = .TRUE.
2839	ELSEIF (restart_string(1:length) == spc_name_av ) THEN
2840	IF ( k == 1 ) READ ( 13 ) tmp_3d
2841	chem_species(lsp)%conc_av(:,nysc-nbgp:nync+nbgp, &
2842	nxlc-nbgp:nxrc+nbgp) = &
2843	tmp_3d(:,nysf-nbgp:nynf+nbgp,nxlf-nbgp:nxrf+nbgp)
2844	found = .TRUE.
2845	ENDIF
2846
2847	ENDDO
2848
2849	ENDIF
2850
2851
2852	END SUBROUTINE chem_rrd_local
2853
2854
2855	!-------------------------------------------------------------------------------!
2856	!> Description:
2857	!> Calculation of horizontally averaged profiles
2858	!> This routine is called for every statistic region (sr) defined by the user,
2859	!> but at least for the region "total domain" (sr=0).
2860	!> quantities.
2861	!-------------------------------------------------------------------------------!
2862	SUBROUTINE chem_statistics( mode, sr, tn )
2863
2864
2865	USE arrays_3d
2866
2867	USE statistics
2868
2869
2870	CHARACTER (LEN=*) :: mode !<
2871
2872	INTEGER(iwp) :: i !< running index on x-axis
2873	INTEGER(iwp) :: j !< running index on y-axis
2874	INTEGER(iwp) :: k !< vertical index counter
2875	INTEGER(iwp) :: sr !< statistical region
2876	INTEGER(iwp) :: tn !< thread number
2877	INTEGER(iwp) :: lpr !< running index chem spcs
2878
2879	IF ( mode == 'profiles' ) THEN
2880	!
2881	!
2882	!-- Sample on how to calculate horizontally averaged profiles of user-
2883	!-- defined quantities. Each quantity is identified by the index
2884	!-- "pr_palm+#" where "#" is an integer starting from 1. These
2885	!-- user-profile-numbers must also be assigned to the respective strings
2886	!-- given by data_output_pr_cs in routine user_check_data_output_pr.
2887	!-- hom(:,:,:,:) = dim-1 = vertical level, dim-2= 1: met-species,2:zu/zw, dim-3 = quantity( e.g.
2888	!-- wpt), dim-4 = statistical region.
2889
2890	!$OMP DO
2891	DO i = nxl, nxr
2892	DO j = nys, nyn
2893	DO k = nzb, nzt+1
2894	DO lpr = 1, cs_pr_count
2895
2896	sums_l(k,pr_palm+max_pr_user+lpr,tn) = sums_l(k,pr_palm+max_pr_user+lpr,tn) + &
2897	chem_species(cs_pr_index(lpr))%conc(k,j,i) * &
2898	rmask(j,i,sr) * &
2899	MERGE( 1.0_wp, 0.0_wp, &
2900	BTEST( wall_flags_0(k,j,i), 22 ) )
2901	ENDDO
2902	ENDDO
2903	ENDDO
2904	ENDDO
2905	ELSEIF ( mode == 'time_series' ) THEN
2906	! @todo
2907	ENDIF
2908
2909	END SUBROUTINE chem_statistics
2910
2911
2912	!------------------------------------------------------------------------------!
2913	! Description:
2914	! ------------
2915	!> Subroutine for swapping of timelevels for chemical species
2916	!> called out from subroutine swap_timelevel
2917	!------------------------------------------------------------------------------!
2918
2919
2920	SUBROUTINE chem_swap_timelevel( level )
2921
2922
2923	INTEGER(iwp), INTENT(IN) :: level
2924	!
2925	!-- local variables
2926	INTEGER(iwp) :: lsp
2927
2928
2929	IF ( level == 0 ) THEN
2930	DO lsp=1, nvar
2931	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2932	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2933	ENDDO
2934	ELSE
2935	DO lsp=1, nvar
2936	chem_species(lsp)%conc(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_2(:,:,:,lsp)
2937	chem_species(lsp)%conc_p(nzb:nzt+1,nysg:nyng,nxlg:nxrg) => spec_conc_1(:,:,:,lsp)
2938	ENDDO
2939	ENDIF
2940
2941	RETURN
2942	END SUBROUTINE chem_swap_timelevel
2943
2944
2945	!------------------------------------------------------------------------------!
2946	! Description:
2947	! ------------
2948	!> Subroutine to write restart data for chemistry model
2949	!------------------------------------------------------------------------------!
2950	SUBROUTINE chem_wrd_local
2951
2952
2953	INTEGER(iwp) :: lsp !< running index for chem spcs.
2954
2955	DO lsp = 1, nspec
2956	CALL wrd_write_string( TRIM( chem_species(lsp)%name ) )
2957	WRITE ( 14 ) chem_species(lsp)%conc
2958	CALL wrd_write_string( TRIM( chem_species(lsp)%name )//'_av' )
2959	WRITE ( 14 ) chem_species(lsp)%conc_av
2960	ENDDO
2961
2962	END SUBROUTINE chem_wrd_local
2963
2964
2965	!-------------------------------------------------------------------------------!
2966	! Description:
2967	! ------------
2968	!> Subroutine to calculate the deposition of gases and PMs. For now deposition
2969	!> only takes place on lsm and usm horizontal surfaces. Default surfaces are NOT
2970	!> considered. The deposition of particles is derived following Zhang et al.,
2971	!> 2001, gases are deposited using the DEPAC module (van Zanten et al., 2010).
2972	!>
2973	!> @TODO: Consider deposition on vertical surfaces
2974	!> @TODO: Consider overlaying horizontal surfaces
2975	!> @TODO: Consider resolved vegetation
2976	!> @TODO: Check error messages
2977	!-------------------------------------------------------------------------------!
2978	SUBROUTINE chem_depo( i, j )
2979
2980	USE control_parameters, &
2981	ONLY: dt_3d, intermediate_timestep_count, latitude
2982
2983	USE arrays_3d, &
2984	ONLY: dzw, rho_air_zw
2985
2986	USE date_and_time_mod, &
2987	ONLY: day_of_year
2988
2989	USE surface_mod, &
2990	ONLY: ind_pav_green, ind_veg_wall, ind_wat_win, surf_lsm_h, &
2991	surf_type, surf_usm_h
2992
2993	USE radiation_model_mod, &
2994	ONLY: cos_zenith
2995
2996
2997	INTEGER(iwp), INTENT(IN) :: i
2998	INTEGER(iwp), INTENT(IN) :: j
2999	INTEGER(iwp) :: k !< matching k to surface m at i,j
3000	INTEGER(iwp) :: lsp !< running index for chem spcs.
3001	INTEGER(iwp) :: luv_palm !< index of PALM LSM vegetation_type at current surface element
3002	INTEGER(iwp) :: lup_palm !< index of PALM LSM pavement_type at current surface element
3003	INTEGER(iwp) :: luw_palm !< index of PALM LSM water_type at current surface element
3004	INTEGER(iwp) :: luu_palm !< index of PALM USM walls/roofs at current surface element
3005	INTEGER(iwp) :: lug_palm !< index of PALM USM green walls/roofs at current surface element
3006	INTEGER(iwp) :: lud_palm !< index of PALM USM windows at current surface element
3007	INTEGER(iwp) :: luv_dep !< matching DEPAC LU to luv_palm
3008	INTEGER(iwp) :: lup_dep !< matching DEPAC LU to lup_palm
3009	INTEGER(iwp) :: luw_dep !< matching DEPAC LU to luw_palm
3010	INTEGER(iwp) :: luu_dep !< matching DEPAC LU to luu_palm
3011	INTEGER(iwp) :: lug_dep !< matching DEPAC LU to lug_palm
3012	INTEGER(iwp) :: lud_dep !< matching DEPAC LU to lud_palm
3013	INTEGER(iwp) :: m !< index for horizontal surfaces
3014
3015	INTEGER(iwp) :: pspec !< running index
3016	INTEGER(iwp) :: i_pspec !< index for matching depac gas component
3017	!
3018	!-- Vegetation !< Assign PALM classes to DEPAC land use classes
3019	INTEGER(iwp) :: ind_luv_user = 0 !< ERROR as no class given in PALM
3020	INTEGER(iwp) :: ind_luv_b_soil = 1 !< assigned to ilu_desert
3021	INTEGER(iwp) :: ind_luv_mixed_crops = 2 !< assigned to ilu_arable
3022	INTEGER(iwp) :: ind_luv_s_grass = 3 !< assigned to ilu_grass
3023	INTEGER(iwp) :: ind_luv_ev_needle_trees = 4 !< assigned to ilu_coniferous_forest
3024	INTEGER(iwp) :: ind_luv_de_needle_trees = 5 !< assigned to ilu_coniferous_forest
3025	INTEGER(iwp) :: ind_luv_ev_broad_trees = 6 !< assigned to ilu_tropical_forest
3026	INTEGER(iwp) :: ind_luv_de_broad_trees = 7 !< assigned to ilu_deciduous_forest
3027	INTEGER(iwp) :: ind_luv_t_grass = 8 !< assigned to ilu_grass
3028	INTEGER(iwp) :: ind_luv_desert = 9 !< assigned to ilu_desert
3029	INTEGER(iwp) :: ind_luv_tundra = 10 !< assigned to ilu_other
3030	INTEGER(iwp) :: ind_luv_irr_crops = 11 !< assigned to ilu_arable
3031	INTEGER(iwp) :: ind_luv_semidesert = 12 !< assigned to ilu_other
3032	INTEGER(iwp) :: ind_luv_ice = 13 !< assigned to ilu_ice
3033	INTEGER(iwp) :: ind_luv_marsh = 14 !< assigned to ilu_other
3034	INTEGER(iwp) :: ind_luv_ev_shrubs = 15 !< assigned to ilu_mediterrean_scrub
3035	INTEGER(iwp) :: ind_luv_de_shrubs = 16 !< assigned to ilu_mediterrean_scrub
3036	INTEGER(iwp) :: ind_luv_mixed_forest = 17 !< assigned to ilu_coniferous_forest (ave(decid+conif))
3037	INTEGER(iwp) :: ind_luv_intrup_forest = 18 !< assigned to ilu_other (ave(other+decid))
3038	!
3039	!-- Water
3040	INTEGER(iwp) :: ind_luw_user = 0 !< ERROR as no class given in PALM
3041	INTEGER(iwp) :: ind_luw_lake = 1 !< assigned to ilu_water_inland
3042	INTEGER(iwp) :: ind_luw_river = 2 !< assigned to ilu_water_inland
3043	INTEGER(iwp) :: ind_luw_ocean = 3 !< assigned to ilu_water_sea
3044	INTEGER(iwp) :: ind_luw_pond = 4 !< assigned to ilu_water_inland
3045	INTEGER(iwp) :: ind_luw_fountain = 5 !< assigned to ilu_water_inland
3046	!
3047	!-- Pavement
3048	INTEGER(iwp) :: ind_lup_user = 0 !< ERROR as no class given in PALM
3049	INTEGER(iwp) :: ind_lup_asph_conc = 1 !< assigned to ilu_desert
3050	INTEGER(iwp) :: ind_lup_asph = 2 !< assigned to ilu_desert
3051	INTEGER(iwp) :: ind_lup_conc = 3 !< assigned to ilu_desert
3052	INTEGER(iwp) :: ind_lup_sett = 4 !< assigned to ilu_desert
3053	INTEGER(iwp) :: ind_lup_pav_stones = 5 !< assigned to ilu_desert
3054	INTEGER(iwp) :: ind_lup_cobblest = 6 !< assigned to ilu_desert
3055	INTEGER(iwp) :: ind_lup_metal = 7 !< assigned to ilu_desert
3056	INTEGER(iwp) :: ind_lup_wood = 8 !< assigned to ilu_desert
3057	INTEGER(iwp) :: ind_lup_gravel = 9 !< assigned to ilu_desert
3058	INTEGER(iwp) :: ind_lup_f_gravel = 10 !< assigned to ilu_desert
3059	INTEGER(iwp) :: ind_lup_pebblest = 11 !< assigned to ilu_desert
3060	INTEGER(iwp) :: ind_lup_woodchips = 12 !< assigned to ilu_desert
3061	INTEGER(iwp) :: ind_lup_tartan = 13 !< assigned to ilu_desert
3062	INTEGER(iwp) :: ind_lup_art_turf = 14 !< assigned to ilu_desert
3063	INTEGER(iwp) :: ind_lup_clay = 15 !< assigned to ilu_desert
3064	!
3065	!-- Particle parameters according to the respective aerosol classes (PM25, PM10)
3066	INTEGER(iwp) :: ind_p_size = 1 !< index for partsize in particle_pars
3067	INTEGER(iwp) :: ind_p_dens = 2 !< index for rhopart in particle_pars
3068	INTEGER(iwp) :: ind_p_slip = 3 !< index for slipcor in particle_pars
3069
3070	INTEGER(iwp) :: part_type !< index for particle type (PM10 or PM25) in particle_pars
3071
3072	INTEGER(iwp) :: nwet !< wetness indicator dor DEPAC; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
3073
3074	REAL(wp) :: dt_chem !< length of chem time step
3075	REAL(wp) :: dh !< vertical grid size
3076	REAL(wp) :: inv_dh !< inverse of vertical grid size
3077	REAL(wp) :: dt_dh !< dt_chem/dh
3078
3079	REAL(wp) :: dens !< density at layer k at i,j
3080	REAL(wp) :: r_aero_surf !< aerodynamic resistance (s/m) at current surface element
3081	REAL(wp) :: ustar_surf !< ustar at current surface element
3082	REAL(wp) :: z0h_surf !< roughness length for heat at current surface element
3083	REAL(wp) :: solar_rad !< solar radiation, direct and diffuse, at current surface element
3084	REAL(wp) :: ppm2ugm3 !< conversion factor from ppm to ug/m3
3085	REAL(wp) :: rh_surf !< relative humidity at current surface element
3086	REAL(wp) :: lai !< leaf area index at current surface element
3087	REAL(wp) :: sai !< surface area index at current surface element assumed to be lai + 1
3088
3089	REAL(wp) :: slinnfac
3090	REAL(wp) :: visc !< Viscosity
3091	REAL(wp) :: vs !< Sedimentation velocity
3092	REAL(wp) :: vd_lu !< deposition velocity (m/s)
3093	REAL(wp) :: rs !< Sedimentaion resistance (s/m)
3094	REAL(wp) :: rb !< quasi-laminar boundary layer resistance (s/m)
3095	REAL(wp) :: rc_tot !< total canopy resistance (s/m)
3096
3097	REAL(wp) :: conc_ijk_ugm3 !< concentration at i, j, k in ug/m3
3098	REAL(wp) :: diffusivity !< diffusivity
3099
3100
3101	REAL(wp), DIMENSION(nspec) :: bud_luv !< budget for LSM vegetation type at current surface element
3102	REAL(wp), DIMENSION(nspec) :: bud_lup !< budget for LSM pavement type at current surface element
3103	REAL(wp), DIMENSION(nspec) :: bud_luw !< budget for LSM water type at current surface element
3104	REAL(wp), DIMENSION(nspec) :: bud_luu !< budget for USM walls/roofs at current surface element
3105	REAL(wp), DIMENSION(nspec) :: bud_lug !< budget for USM green surfaces at current surface element
3106	REAL(wp), DIMENSION(nspec) :: bud_lud !< budget for USM windows at current surface element
3107	REAL(wp), DIMENSION(nspec) :: bud !< overall budget at current surface element
3108	REAL(wp), DIMENSION(nspec) :: conc_ijk !< concentration at i,j,k
3109	REAL(wp), DIMENSION(nspec) :: ccomp_tot !< total compensation point (ug/m3), for now kept to zero for all species!
3110
3111
3112	REAL(wp) :: temp_tmp !< temperatur at i,j,k
3113	REAL(wp) :: ts !< surface temperatur in degrees celsius
3114	REAL(wp) :: qv_tmp !< surface mixing ratio at current surface element
3115	!
3116	!-- Particle parameters (PM10 (1), PM25 (2))
3117	!-- partsize (diameter in m), rhopart (density in kg/m3), slipcor
3118	!-- (slip correction factor dimensionless, Seinfeld and Pandis 2006, Table 9.3)
3119	REAL(wp), DIMENSION(1:3,1:2), PARAMETER :: particle_pars = RESHAPE( (/ &
3120	8.0e-6_wp, 1.14e3_wp, 1.016_wp, & !< 1
3121	0.7e-6_wp, 1.14e3_wp, 1.082_wp & !< 2
3122	/), (/ 3, 2 /) )
3123
3124	LOGICAL :: match_lsm !< flag indicating natural-type surface
3125	LOGICAL :: match_usm !< flag indicating urban-type surface
3126	!
3127	!-- List of names of possible tracers
3128	CHARACTER(LEN=*), PARAMETER :: pspecnames(nposp) = (/ &
3129	'NO2 ', & !< NO2
3130	'NO ', & !< NO
3131	'O3 ', & !< O3
3132	'CO ', & !< CO
3133	'form ', & !< FORM
3134	'ald ', & !< ALD
3135	'pan ', & !< PAN
3136	'mgly ', & !< MGLY
3137	'par ', & !< PAR
3138	'ole ', & !< OLE
3139	'eth ', & !< ETH
3140	'tol ', & !< TOL
3141	'cres ', & !< CRES
3142	'xyl ', & !< XYL
3143	'SO4a_f ', & !< SO4a_f
3144	'SO2 ', & !< SO2
3145	'HNO2 ', & !< HNO2
3146	'CH4 ', & !< CH4
3147	'NH3 ', & !< NH3
3148	'NO3 ', & !< NO3
3149	'OH ', & !< OH
3150	'HO2 ', & !< HO2
3151	'N2O5 ', & !< N2O5
3152	'SO4a_c ', & !< SO4a_c
3153	'NH4a_f ', & !< NH4a_f
3154	'NO3a_f ', & !< NO3a_f
3155	'NO3a_c ', & !< NO3a_c
3156	'C2O3 ', & !< C2O3
3157	'XO2 ', & !< XO2
3158	'XO2N ', & !< XO2N
3159	'cro ', & !< CRO
3160	'HNO3 ', & !< HNO3
3161	'H2O2 ', & !< H2O2
3162	'iso ', & !< ISO
3163	'ispd ', & !< ISPD
3164	'to2 ', & !< TO2
3165	'open ', & !< OPEN
3166	'terp ', & !< TERP
3167	'ec_f ', & !< EC_f
3168	'ec_c ', & !< EC_c
3169	'pom_f ', & !< POM_f
3170	'pom_c ', & !< POM_c
3171	'ppm_f ', & !< PPM_f
3172	'ppm_c ', & !< PPM_c
3173	'na_ff ', & !< Na_ff
3174	'na_f ', & !< Na_f
3175	'na_c ', & !< Na_c
3176	'na_cc ', & !< Na_cc
3177	'na_ccc ', & !< Na_ccc
3178	'dust_ff ', & !< dust_ff
3179	'dust_f ', & !< dust_f
3180	'dust_c ', & !< dust_c
3181	'dust_cc ', & !< dust_cc
3182	'dust_ccc ', & !< dust_ccc
3183	'tpm10 ', & !< tpm10
3184	'tpm25 ', & !< tpm25
3185	'tss ', & !< tss
3186	'tdust ', & !< tdust
3187	'tc ', & !< tc
3188	'tcg ', & !< tcg
3189	'tsoa ', & !< tsoa
3190	'tnmvoc ', & !< tnmvoc
3191	'SOxa ', & !< SOxa
3192	'NOya ', & !< NOya
3193	'NHxa ', & !< NHxa
3194	'NO2_obs ', & !< NO2_obs
3195	'tpm10_biascorr', & !< tpm10_biascorr
3196	'tpm25_biascorr', & !< tpm25_biascorr
3197	'O3_biascorr ' /) !< o3_biascorr
3198	!
3199	!-- tracer mole mass:
3200	REAL(wp), PARAMETER :: specmolm(nposp) = (/ &
3201	xm_O * 2 + xm_N, & !< NO2
3202	xm_O + xm_N, & !< NO
3203	xm_O * 3, & !< O3
3204	xm_C + xm_O, & !< CO
3205	xm_H * 2 + xm_C + xm_O, & !< FORM
3206	xm_H * 3 + xm_C * 2 + xm_O, & !< ALD
3207	xm_H * 3 + xm_C * 2 + xm_O * 5 + xm_N, & !< PAN
3208	xm_H * 4 + xm_C * 3 + xm_O * 2, & !< MGLY
3209	xm_H * 3 + xm_C, & !< PAR
3210	xm_H * 3 + xm_C * 2, & !< OLE
3211	xm_H * 4 + xm_C * 2, & !< ETH
3212	xm_H * 8 + xm_C * 7, & !< TOL
3213	xm_H * 8 + xm_C * 7 + xm_O, & !< CRES
3214	xm_H * 10 + xm_C * 8, & !< XYL
3215	xm_S + xm_O * 4, & !< SO4a_f
3216	xm_S + xm_O * 2, & !< SO2
3217	xm_H + xm_O * 2 + xm_N, & !< HNO2
3218	xm_H * 4 + xm_C, & !< CH4
3219	xm_H * 3 + xm_N, & !< NH3
3220	xm_O * 3 + xm_N, & !< NO3
3221	xm_H + xm_O, & !< OH
3222	xm_H + xm_O * 2, & !< HO2
3223	xm_O * 5 + xm_N * 2, & !< N2O5
3224	xm_S + xm_O * 4, & !< SO4a_c
3225	xm_H * 4 + xm_N, & !< NH4a_f
3226	xm_O * 3 + xm_N, & !< NO3a_f
3227	xm_O * 3 + xm_N, & !< NO3a_c
3228	xm_C * 2 + xm_O * 3, & !< C2O3
3229	xm_dummy, & !< XO2
3230	xm_dummy, & !< XO2N
3231	xm_dummy, & !< CRO
3232	xm_H + xm_O * 3 + xm_N, & !< HNO3
3233	xm_H * 2 + xm_O * 2, & !< H2O2
3234	xm_H * 8 + xm_C * 5, & !< ISO
3235	xm_dummy, & !< ISPD
3236	xm_dummy, & !< TO2
3237	xm_dummy, & !< OPEN
3238	xm_H * 16 + xm_C * 10, & !< TERP
3239	xm_dummy, & !< EC_f
3240	xm_dummy, & !< EC_c
3241	xm_dummy, & !< POM_f
3242	xm_dummy, & !< POM_c
3243	xm_dummy, & !< PPM_f
3244	xm_dummy, & !< PPM_c
3245	xm_Na, & !< Na_ff
3246	xm_Na, & !< Na_f
3247	xm_Na, & !< Na_c
3248	xm_Na, & !< Na_cc
3249	xm_Na, & !< Na_ccc
3250	xm_dummy, & !< dust_ff
3251	xm_dummy, & !< dust_f
3252	xm_dummy, & !< dust_c
3253	xm_dummy, & !< dust_cc
3254	xm_dummy, & !< dust_ccc
3255	xm_dummy, & !< tpm10
3256	xm_dummy, & !< tpm25
3257	xm_dummy, & !< tss
3258	xm_dummy, & !< tdust
3259	xm_dummy, & !< tc
3260	xm_dummy, & !< tcg
3261	xm_dummy, & !< tsoa
3262	xm_dummy, & !< tnmvoc
3263	xm_dummy, & !< SOxa
3264	xm_dummy, & !< NOya
3265	xm_dummy, & !< NHxa
3266	xm_O * 2 + xm_N, & !< NO2_obs
3267	xm_dummy, & !< tpm10_biascorr
3268	xm_dummy, & !< tpm25_biascorr
3269	xm_O * 3 /) !< o3_biascorr
3270	!
3271	!-- Initialize surface element m
3272	m = 0
3273	k = 0
3274	!
3275	!-- LSM or USM surface present at i,j:
3276	!-- Default surfaces are NOT considered for deposition
3277	match_lsm = surf_lsm_h%start_index(j,i) <= surf_lsm_h%end_index(j,i)
3278	match_usm = surf_usm_h%start_index(j,i) <= surf_usm_h%end_index(j,i)
3279	!
3280	!--For LSM surfaces
3281
3282	IF ( match_lsm ) THEN
3283	!
3284	!-- Get surface element information at i,j:
3285	m = surf_lsm_h%start_index(j,i)
3286	k = surf_lsm_h%k(m)
3287	!
3288	!-- Get needed variables for surface element m
3289	ustar_surf = surf_lsm_h%us(m)
3290	z0h_surf = surf_lsm_h%z0h(m)
3291	r_aero_surf = surf_lsm_h%r_a(m)
3292	solar_rad = surf_lsm_h%rad_sw_dir(m) + surf_lsm_h%rad_sw_dif(m)
3293	lai = surf_lsm_h%lai(m)
3294	sai = lai + 1
3295	!
3296	!-- For small grid spacing neglect R_a
3297	IF ( dzw(k) <= 1.0 ) THEN
3298	r_aero_surf = 0.0_wp
3299	ENDIF
3300	!
3301	!-- Initialize lu's
3302	luv_palm = 0
3303	luv_dep = 0
3304	lup_palm = 0
3305	lup_dep = 0
3306	luw_palm = 0
3307	luw_dep = 0
3308	!
3309	!-- Initialize budgets
3310	bud_luv = 0.0_wp
3311	bud_lup = 0.0_wp
3312	bud_luw = 0.0_wp
3313	!
3314	!-- Get land use for i,j and assign to DEPAC lu
3315	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3316	luv_palm = surf_lsm_h%vegetation_type(m)
3317	IF ( luv_palm == ind_luv_user ) THEN
3318	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3319	CALL message( 'chem_depo', 'CM0451', 1, 2, 0, 6, 0 )
3320	ELSEIF ( luv_palm == ind_luv_b_soil ) THEN
3321	luv_dep = 9
3322	ELSEIF ( luv_palm == ind_luv_mixed_crops ) THEN
3323	luv_dep = 2
3324	ELSEIF ( luv_palm == ind_luv_s_grass ) THEN
3325	luv_dep = 1
3326	ELSEIF ( luv_palm == ind_luv_ev_needle_trees ) THEN
3327	luv_dep = 4
3328	ELSEIF ( luv_palm == ind_luv_de_needle_trees ) THEN
3329	luv_dep = 4
3330	ELSEIF ( luv_palm == ind_luv_ev_broad_trees ) THEN
3331	luv_dep = 12
3332	ELSEIF ( luv_palm == ind_luv_de_broad_trees ) THEN
3333	luv_dep = 5
3334	ELSEIF ( luv_palm == ind_luv_t_grass ) THEN
3335	luv_dep = 1
3336	ELSEIF ( luv_palm == ind_luv_desert ) THEN
3337	luv_dep = 9
3338	ELSEIF ( luv_palm == ind_luv_tundra ) THEN
3339	luv_dep = 8
3340	ELSEIF ( luv_palm == ind_luv_irr_crops ) THEN
3341	luv_dep = 2
3342	ELSEIF ( luv_palm == ind_luv_semidesert ) THEN
3343	luv_dep = 8
3344	ELSEIF ( luv_palm == ind_luv_ice ) THEN
3345	luv_dep = 10
3346	ELSEIF ( luv_palm == ind_luv_marsh ) THEN
3347	luv_dep = 8
3348	ELSEIF ( luv_palm == ind_luv_ev_shrubs ) THEN
3349	luv_dep = 14
3350	ELSEIF ( luv_palm == ind_luv_de_shrubs ) THEN
3351	luv_dep = 14
3352	ELSEIF ( luv_palm == ind_luv_mixed_forest ) THEN
3353	luv_dep = 4
3354	ELSEIF ( luv_palm == ind_luv_intrup_forest ) THEN
3355	luv_dep = 8
3356	ENDIF
3357	ENDIF
3358
3359	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3360	lup_palm = surf_lsm_h%pavement_type(m)
3361	IF ( lup_palm == ind_lup_user ) THEN
3362	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3363	CALL message( 'chem_depo', 'CM0452', 1, 2, 0, 6, 0 )
3364	ELSEIF ( lup_palm == ind_lup_asph_conc ) THEN
3365	lup_dep = 9
3366	ELSEIF ( lup_palm == ind_lup_asph ) THEN
3367	lup_dep = 9
3368	ELSEIF ( lup_palm == ind_lup_conc ) THEN
3369	lup_dep = 9
3370	ELSEIF ( lup_palm == ind_lup_sett ) THEN
3371	lup_dep = 9
3372	ELSEIF ( lup_palm == ind_lup_pav_stones ) THEN
3373	lup_dep = 9
3374	ELSEIF ( lup_palm == ind_lup_cobblest ) THEN
3375	lup_dep = 9
3376	ELSEIF ( lup_palm == ind_lup_metal ) THEN
3377	lup_dep = 9
3378	ELSEIF ( lup_palm == ind_lup_wood ) THEN
3379	lup_dep = 9
3380	ELSEIF ( lup_palm == ind_lup_gravel ) THEN
3381	lup_dep = 9
3382	ELSEIF ( lup_palm == ind_lup_f_gravel ) THEN
3383	lup_dep = 9
3384	ELSEIF ( lup_palm == ind_lup_pebblest ) THEN
3385	lup_dep = 9
3386	ELSEIF ( lup_palm == ind_lup_woodchips ) THEN
3387	lup_dep = 9
3388	ELSEIF ( lup_palm == ind_lup_tartan ) THEN
3389	lup_dep = 9
3390	ELSEIF ( lup_palm == ind_lup_art_turf ) THEN
3391	lup_dep = 9
3392	ELSEIF ( lup_palm == ind_lup_clay ) THEN
3393	lup_dep = 9
3394	ENDIF
3395	ENDIF
3396
3397	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3398	luw_palm = surf_lsm_h%water_type(m)
3399	IF ( luw_palm == ind_luw_user ) THEN
3400	message_string = 'No water type defined. Please define water type to enable deposition calculation'
3401	CALL message( 'chem_depo', 'CM0453', 1, 2, 0, 6, 0 )
3402	ELSEIF ( luw_palm == ind_luw_lake ) THEN
3403	luw_dep = 13
3404	ELSEIF ( luw_palm == ind_luw_river ) THEN
3405	luw_dep = 13
3406	ELSEIF ( luw_palm == ind_luw_ocean ) THEN
3407	luw_dep = 6
3408	ELSEIF ( luw_palm == ind_luw_pond ) THEN
3409	luw_dep = 13
3410	ELSEIF ( luw_palm == ind_luw_fountain ) THEN
3411	luw_dep = 13
3412	ENDIF
3413	ENDIF
3414	!
3415	!-- Set wetness indicator to dry or wet for lsm vegetation or pavement
3416	IF ( surf_lsm_h%c_liq(m) > 0 ) THEN
3417	nwet = 1
3418	ELSE
3419	nwet = 0
3420	ENDIF
3421	!
3422	!-- Compute length of time step
3423	IF ( call_chem_at_all_substeps ) THEN
3424	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
3425	ELSE
3426	dt_chem = dt_3d
3427	ENDIF
3428
3429	dh = dzw(k)
3430	inv_dh = 1.0_wp / dh
3431	dt_dh = dt_chem/dh
3432	!
3433	!-- Concentration at i,j,k
3434	DO lsp = 1, nspec
3435	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
3436	ENDDO
3437
3438	!-- Temperature at i,j,k
3439	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
3440
3441	ts = temp_tmp - 273.15 !< in degrees celcius
3442	!
3443	!-- Viscosity of air
3444	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
3445	!
3446	!-- Air density at k
3447	dens = rho_air_zw(k)
3448	!
3449	!-- Calculate relative humidity from specific humidity for DEPAC
3450	qv_tmp = MAX(q(k,j,i),0.0_wp)
3451	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
3452	!
3453	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
3454	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
3455	!
3456	!-- Vegetation
3457	IF ( surf_lsm_h%frac(ind_veg_wall,m) > 0 ) THEN
3458
3459	!
3460	!-- No vegetation on bare soil, desert or ice:
3461	IF ( ( luv_palm == ind_luv_b_soil ) .OR. &
3462	( luv_palm == ind_luv_desert ) .OR. &
3463	( luv_palm == ind_luv_ice ) ) THEN
3464
3465	lai = 0.0_wp
3466	sai = 0.0_wp
3467
3468	ENDIF
3469
3470	slinnfac = 1.0_wp
3471	!
3472	!-- Get deposition velocity vd
3473	DO lsp = 1, nvar
3474	!
3475	!-- Initialize
3476	vs = 0.0_wp
3477	vd_lu = 0.0_wp
3478	rs = 0.0_wp
3479	rb = 0.0_wp
3480	rc_tot = 0.0_wp
3481	IF ( spc_names(lsp) == 'PM10' ) THEN
3482	part_type = 1
3483	!
3484	!-- Sedimentation velocity
3485	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3486	particle_pars(ind_p_size, part_type), &
3487	particle_pars(ind_p_slip, part_type), &
3488	visc)
3489
3490	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3491	vs, &
3492	particle_pars(ind_p_size, part_type), &
3493	particle_pars(ind_p_slip, part_type), &
3494	nwet, temp_tmp, dens, visc, &
3495	luv_dep, &
3496	r_aero_surf, ustar_surf )
3497
3498	bud_luv(lsp) = - conc_ijk(lsp) * &
3499	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3500
3501
3502	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3503	part_type = 2
3504	!
3505	!-- Sedimentation velocity
3506	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3507	particle_pars(ind_p_size, part_type), &
3508	particle_pars(ind_p_slip, part_type), &
3509	visc)
3510
3511	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3512	vs, &
3513	particle_pars(ind_p_size, part_type), &
3514	particle_pars(ind_p_slip, part_type), &
3515	nwet, temp_tmp, dens, visc, &
3516	luv_dep , &
3517	r_aero_surf, ustar_surf )
3518
3519	bud_luv(lsp) = - conc_ijk(lsp) * &
3520	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3521
3522	ELSE !< GASES
3523	!
3524	!-- Read spc_name of current species for gas parameter
3525	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
3526	i_pspec = 0
3527	DO pspec = 1, nposp
3528	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3529	i_pspec = pspec
3530	END IF
3531	ENDDO
3532
3533	ELSE
3534	!
3535	!-- For now species not deposited
3536	CYCLE
3537	ENDIF
3538	!
3539	!-- Factor used for conversion from ppb to ug/m3 :
3540	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3541	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3542	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3543	!-- thus:
3544	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3545	!-- Use density at k:
3546
3547	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3548	!
3549	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3550	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3551	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3552	!
3553	!-- Diffusivity for DEPAC relevant gases
3554	!-- Use default value
3555	diffusivity = 0.11e-4
3556	!
3557	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3558	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3559	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3560	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3561	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3562	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3563	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3564	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3565	!
3566	!-- Get quasi-laminar boundary layer resistance rb:
3567	CALL get_rb_cell( (luv_dep == ilu_water_sea) .OR. (luv_dep == ilu_water_inland), &
3568	z0h_surf, ustar_surf, diffusivity, &
3569	rb )
3570	!
3571	!-- Get rc_tot
3572	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, solar_rad, cos_zenith, &
3573	rh_surf, lai, sai, nwet, luv_dep, 2, rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3574	r_aero_surf , rb )
3575	!
3576	!-- Calculate budget
3577	IF ( rc_tot <= 0.0 ) THEN
3578
3579	bud_luv(lsp) = 0.0_wp
3580
3581	ELSE
3582
3583	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3584
3585	bud_luv(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3586	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3587	ENDIF
3588
3589	ENDIF
3590	ENDDO
3591	ENDIF
3592	!
3593	!-- Pavement
3594	IF ( surf_lsm_h%frac(ind_pav_green,m) > 0 ) THEN
3595	!
3596	!-- No vegetation on pavements:
3597	lai = 0.0_wp
3598	sai = 0.0_wp
3599
3600	slinnfac = 1.0_wp
3601	!
3602	!-- Get vd
3603	DO lsp = 1, nvar
3604	!
3605	!-- Initialize
3606	vs = 0.0_wp
3607	vd_lu = 0.0_wp
3608	rs = 0.0_wp
3609	rb = 0.0_wp
3610	rc_tot = 0.0_wp
3611	IF ( spc_names(lsp) == 'PM10' ) THEN
3612	part_type = 1
3613	!
3614	!-- Sedimentation velocity:
3615	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3616	particle_pars(ind_p_size, part_type), &
3617	particle_pars(ind_p_slip, part_type), &
3618	visc)
3619
3620	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3621	vs, &
3622	particle_pars(ind_p_size, part_type), &
3623	particle_pars(ind_p_slip, part_type), &
3624	nwet, temp_tmp, dens, visc, &
3625	lup_dep, &
3626	r_aero_surf, ustar_surf )
3627
3628	bud_lup(lsp) = - conc_ijk(lsp) * &
3629	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3630
3631
3632	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3633	part_type = 2
3634	!
3635	!-- Sedimentation velocity:
3636	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3637	particle_pars(ind_p_size, part_type), &
3638	particle_pars(ind_p_slip, part_type), &
3639	visc)
3640
3641	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3642	vs, &
3643	particle_pars(ind_p_size, part_type), &
3644	particle_pars(ind_p_slip, part_type), &
3645	nwet, temp_tmp, dens, visc, &
3646	lup_dep, &
3647	r_aero_surf, ustar_surf )
3648
3649	bud_lup(lsp) = - conc_ijk(lsp) * &
3650	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3651
3652	ELSE !<GASES
3653	!
3654	!-- Read spc_name of current species for gas parameter
3655
3656	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3657	i_pspec = 0
3658	DO pspec = 1, nposp
3659	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3660	i_pspec = pspec
3661	END IF
3662	ENDDO
3663
3664	ELSE
3665	!
3666	!-- For now species not deposited
3667	CYCLE
3668	ENDIF
3669	!
3670	!-- Factor used for conversion from ppb to ug/m3 :
3671	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3672	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3673	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3674	!-- thus:
3675	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3676	!-- Use density at lowest layer:
3677
3678	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3679	!
3680	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3681	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3682	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3683	!
3684	!-- Diffusivity for DEPAC relevant gases
3685	!-- Use default value
3686	diffusivity = 0.11e-4
3687	!
3688	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3689	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3690	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3691	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3692	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3693	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3694	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3695	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3696	!
3697	!-- Get quasi-laminar boundary layer resistance rb:
3698	CALL get_rb_cell( (lup_dep == ilu_water_sea) .OR. (lup_dep == ilu_water_inland), &
3699	z0h_surf, ustar_surf, diffusivity, rb )
3700	!
3701	!-- Get rc_tot
3702	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3703	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lup_dep, 2, &
3704	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3705	r_aero_surf , rb )
3706	!
3707	!-- Calculate budget
3708	IF ( rc_tot <= 0.0 ) THEN
3709	bud_lup(lsp) = 0.0_wp
3710	ELSE
3711	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3712	bud_lup(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3713	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3714	ENDIF
3715
3716	ENDIF
3717	ENDDO
3718	ENDIF
3719	!
3720	!-- Water
3721	IF ( surf_lsm_h%frac(ind_wat_win,m) > 0 ) THEN
3722	!
3723	!-- No vegetation on water:
3724	lai = 0.0_wp
3725	sai = 0.0_wp
3726	slinnfac = 1.0_wp
3727	!
3728	!-- Get vd
3729	DO lsp = 1, nvar
3730	!
3731	!-- Initialize
3732	vs = 0.0_wp
3733	vd_lu = 0.0_wp
3734	rs = 0.0_wp
3735	rb = 0.0_wp
3736	rc_tot = 0.0_wp
3737	IF ( spc_names(lsp) == 'PM10' ) THEN
3738	part_type = 1
3739	!
3740	!-- Sedimentation velocity:
3741	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3742	particle_pars(ind_p_size, part_type), &
3743	particle_pars(ind_p_slip, part_type), &
3744	visc)
3745
3746	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3747	vs, &
3748	particle_pars(ind_p_size, part_type), &
3749	particle_pars(ind_p_slip, part_type), &
3750	nwet, temp_tmp, dens, visc, &
3751	luw_dep, &
3752	r_aero_surf, ustar_surf )
3753
3754	bud_luw(lsp) = - conc_ijk(lsp) * &
3755	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3756
3757	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
3758	part_type = 2
3759	!
3760	!-- Sedimentation velocity:
3761	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
3762	particle_pars(ind_p_size, part_type), &
3763	particle_pars(ind_p_slip, part_type), &
3764	visc)
3765
3766	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
3767	vs, &
3768	particle_pars(ind_p_size, part_type), &
3769	particle_pars(ind_p_slip, part_type), &
3770	nwet, temp_tmp, dens, visc, &
3771	luw_dep, &
3772	r_aero_surf, ustar_surf )
3773
3774	bud_luw(lsp) = - conc_ijk(lsp) * &
3775	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3776
3777	ELSE !<GASES
3778	!
3779	!-- Read spc_name of current species for gas PARAMETER
3780
3781	IF ( ANY(pspecnames(:) == spc_names(lsp) ) ) THEN
3782	i_pspec = 0
3783	DO pspec = 1, nposp
3784	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
3785	i_pspec = pspec
3786	END IF
3787	ENDDO
3788
3789	ELSE
3790	!
3791	!-- For now species not deposited
3792	CYCLE
3793	ENDIF
3794	!
3795	!-- Factor used for conversion from ppb to ug/m3 :
3796	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
3797	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
3798	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
3799	!-- thus:
3800	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
3801	!-- Use density at lowest layer:
3802
3803	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
3804	!
3805	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
3806	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
3807	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
3808	!
3809	!-- Diffusivity for DEPAC relevant gases
3810	!-- Use default value
3811	diffusivity = 0.11e-4
3812	!
3813	!-- overwrite with known coefficients of diffusivity from Massman (1998)
3814	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
3815	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
3816	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
3817	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
3818	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
3819	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
3820	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
3821	!
3822	!-- Get quasi-laminar boundary layer resistance rb:
3823	CALL get_rb_cell( (luw_dep == ilu_water_sea) .OR. (luw_dep == ilu_water_inland), &
3824	z0h_surf, ustar_surf, diffusivity, rb )
3825
3826	!-- Get rc_tot
3827	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
3828	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luw_dep, 2, &
3829	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
3830	r_aero_surf , rb )
3831	!
3832	!-- Calculate budget
3833	IF ( rc_tot <= 0.0 ) THEN
3834
3835	bud_luw(lsp) = 0.0_wp
3836
3837	ELSE
3838
3839	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
3840
3841	bud_luw(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
3842	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
3843	ENDIF
3844
3845	ENDIF
3846	ENDDO
3847	ENDIF
3848
3849
3850	bud = 0.0_wp
3851	!
3852	!-- Calculate overall budget for surface m and adapt concentration
3853	DO lsp = 1, nspec
3854
3855	bud(lsp) = surf_lsm_h%frac(ind_veg_wall,m) * bud_luv(lsp) + &
3856	surf_lsm_h%frac(ind_pav_green,m) * bud_lup(lsp) + &
3857	surf_lsm_h%frac(ind_wat_win,m) * bud_luw(lsp)
3858	!
3859	!-- Compute new concentration:
3860	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
3861
3862	chem_species(lsp)%conc(k,j,i) = MAX(0.0_wp, conc_ijk(lsp))
3863
3864	ENDDO
3865
3866	ENDIF
3867	!
3868	!-- For USM surfaces
3869
3870	IF ( match_usm ) THEN
3871	!
3872	!-- Get surface element information at i,j:
3873	m = surf_usm_h%start_index(j,i)
3874	k = surf_usm_h%k(m)
3875	!
3876	!-- Get needed variables for surface element m
3877	ustar_surf = surf_usm_h%us(m)
3878	z0h_surf = surf_usm_h%z0h(m)
3879	r_aero_surf = surf_usm_h%r_a(m)
3880	solar_rad = surf_usm_h%rad_sw_dir(m) + surf_usm_h%rad_sw_dif(m)
3881	lai = surf_usm_h%lai(m)
3882	sai = lai + 1
3883	!
3884	!-- For small grid spacing neglect R_a
3885	IF ( dzw(k) <= 1.0 ) THEN
3886	r_aero_surf = 0.0_wp
3887	ENDIF
3888	!
3889	!-- Initialize lu's
3890	luu_palm = 0
3891	luu_dep = 0
3892	lug_palm = 0
3893	lug_dep = 0
3894	lud_palm = 0
3895	lud_dep = 0
3896	!
3897	!-- Initialize budgets
3898	bud_luu = 0.0_wp
3899	bud_lug = 0.0_wp
3900	bud_lud = 0.0_wp
3901	!
3902	!-- Get land use for i,j and assign to DEPAC lu
3903	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
3904	!
3905	!-- For green urban surfaces (e.g. green roofs
3906	!-- assume LU short grass
3907	lug_palm = ind_luv_s_grass
3908	IF ( lug_palm == ind_luv_user ) THEN
3909	message_string = 'No vegetation type defined. Please define vegetation type to enable deposition calculation'
3910	CALL message( 'chem_depo', 'CM0454', 1, 2, 0, 6, 0 )
3911	ELSEIF ( lug_palm == ind_luv_b_soil ) THEN
3912	lug_dep = 9
3913	ELSEIF ( lug_palm == ind_luv_mixed_crops ) THEN
3914	lug_dep = 2
3915	ELSEIF ( lug_palm == ind_luv_s_grass ) THEN
3916	lug_dep = 1
3917	ELSEIF ( lug_palm == ind_luv_ev_needle_trees ) THEN
3918	lug_dep = 4
3919	ELSEIF ( lug_palm == ind_luv_de_needle_trees ) THEN
3920	lug_dep = 4
3921	ELSEIF ( lug_palm == ind_luv_ev_broad_trees ) THEN
3922	lug_dep = 12
3923	ELSEIF ( lug_palm == ind_luv_de_broad_trees ) THEN
3924	lug_dep = 5
3925	ELSEIF ( lug_palm == ind_luv_t_grass ) THEN
3926	lug_dep = 1
3927	ELSEIF ( lug_palm == ind_luv_desert ) THEN
3928	lug_dep = 9
3929	ELSEIF ( lug_palm == ind_luv_tundra ) THEN
3930	lug_dep = 8
3931	ELSEIF ( lug_palm == ind_luv_irr_crops ) THEN
3932	lug_dep = 2
3933	ELSEIF ( lug_palm == ind_luv_semidesert ) THEN
3934	lug_dep = 8
3935	ELSEIF ( lug_palm == ind_luv_ice ) THEN
3936	lug_dep = 10
3937	ELSEIF ( lug_palm == ind_luv_marsh ) THEN
3938	lug_dep = 8
3939	ELSEIF ( lug_palm == ind_luv_ev_shrubs ) THEN
3940	lug_dep = 14
3941	ELSEIF ( lug_palm == ind_luv_de_shrubs ) THEN
3942	lug_dep = 14
3943	ELSEIF ( lug_palm == ind_luv_mixed_forest ) THEN
3944	lug_dep = 4
3945	ELSEIF ( lug_palm == ind_luv_intrup_forest ) THEN
3946	lug_dep = 8
3947	ENDIF
3948	ENDIF
3949
3950	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
3951	!
3952	!-- For walls in USM assume concrete walls/roofs,
3953	!-- assumed LU class desert as also assumed for
3954	!-- pavements in LSM
3955	luu_palm = ind_lup_conc
3956	IF ( luu_palm == ind_lup_user ) THEN
3957	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
3958	CALL message( 'chem_depo', 'CM0455', 1, 2, 0, 6, 0 )
3959	ELSEIF ( luu_palm == ind_lup_asph_conc ) THEN
3960	luu_dep = 9
3961	ELSEIF ( luu_palm == ind_lup_asph ) THEN
3962	luu_dep = 9
3963	ELSEIF ( luu_palm == ind_lup_conc ) THEN
3964	luu_dep = 9
3965	ELSEIF ( luu_palm == ind_lup_sett ) THEN
3966	luu_dep = 9
3967	ELSEIF ( luu_palm == ind_lup_pav_stones ) THEN
3968	luu_dep = 9
3969	ELSEIF ( luu_palm == ind_lup_cobblest ) THEN
3970	luu_dep = 9
3971	ELSEIF ( luu_palm == ind_lup_metal ) THEN
3972	luu_dep = 9
3973	ELSEIF ( luu_palm == ind_lup_wood ) THEN
3974	luu_dep = 9
3975	ELSEIF ( luu_palm == ind_lup_gravel ) THEN
3976	luu_dep = 9
3977	ELSEIF ( luu_palm == ind_lup_f_gravel ) THEN
3978	luu_dep = 9
3979	ELSEIF ( luu_palm == ind_lup_pebblest ) THEN
3980	luu_dep = 9
3981	ELSEIF ( luu_palm == ind_lup_woodchips ) THEN
3982	luu_dep = 9
3983	ELSEIF ( luu_palm == ind_lup_tartan ) THEN
3984	luu_dep = 9
3985	ELSEIF ( luu_palm == ind_lup_art_turf ) THEN
3986	luu_dep = 9
3987	ELSEIF ( luu_palm == ind_lup_clay ) THEN
3988	luu_dep = 9
3989	ENDIF
3990	ENDIF
3991
3992	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
3993	!
3994	!-- For windows in USM assume metal as this is
3995	!-- as close as we get, assumed LU class desert
3996	!-- as also assumed for pavements in LSM
3997	lud_palm = ind_lup_metal
3998	IF ( lud_palm == ind_lup_user ) THEN
3999	message_string = 'No pavement type defined. Please define pavement type to enable deposition calculation'
4000	CALL message( 'chem_depo', 'CM0456', 1, 2, 0, 6, 0 )
4001	ELSEIF ( lud_palm == ind_lup_asph_conc ) THEN
4002	lud_dep = 9
4003	ELSEIF ( lud_palm == ind_lup_asph ) THEN
4004	lud_dep = 9
4005	ELSEIF ( lud_palm == ind_lup_conc ) THEN
4006	lud_dep = 9
4007	ELSEIF ( lud_palm == ind_lup_sett ) THEN
4008	lud_dep = 9
4009	ELSEIF ( lud_palm == ind_lup_pav_stones ) THEN
4010	lud_dep = 9
4011	ELSEIF ( lud_palm == ind_lup_cobblest ) THEN
4012	lud_dep = 9
4013	ELSEIF ( lud_palm == ind_lup_metal ) THEN
4014	lud_dep = 9
4015	ELSEIF ( lud_palm == ind_lup_wood ) THEN
4016	lud_dep = 9
4017	ELSEIF ( lud_palm == ind_lup_gravel ) THEN
4018	lud_dep = 9
4019	ELSEIF ( lud_palm == ind_lup_f_gravel ) THEN
4020	lud_dep = 9
4021	ELSEIF ( lud_palm == ind_lup_pebblest ) THEN
4022	lud_dep = 9
4023	ELSEIF ( lud_palm == ind_lup_woodchips ) THEN
4024	lud_dep = 9
4025	ELSEIF ( lud_palm == ind_lup_tartan ) THEN
4026	lud_dep = 9
4027	ELSEIF ( lud_palm == ind_lup_art_turf ) THEN
4028	lud_dep = 9
4029	ELSEIF ( lud_palm == ind_lup_clay ) THEN
4030	lud_dep = 9
4031	ENDIF
4032	ENDIF
4033	!
4034	!-- @TODO: Activate these lines as soon as new ebsolver branch is merged:
4035	!-- Set wetness indicator to dry or wet for usm vegetation or pavement
4036	!IF ( surf_usm_h%c_liq(m) > 0 ) THEN
4037	! nwet = 1
4038	!ELSE
4039	nwet = 0
4040	!ENDIF
4041	!
4042	!-- Compute length of time step
4043	IF ( call_chem_at_all_substeps ) THEN
4044	dt_chem = dt_3d * weight_pres(intermediate_timestep_count)
4045	ELSE
4046	dt_chem = dt_3d
4047	ENDIF
4048
4049	dh = dzw(k)
4050	inv_dh = 1.0_wp / dh
4051	dt_dh = dt_chem/dh
4052	!
4053	!-- Concentration at i,j,k
4054	DO lsp = 1, nspec
4055	conc_ijk(lsp) = chem_species(lsp)%conc(k,j,i)
4056	ENDDO
4057	!
4058	!-- Temperature at i,j,k
4059	temp_tmp = pt(k,j,i) * ( hyp(k) / 100000.0_wp )**0.286_wp
4060
4061	ts = temp_tmp - 273.15 !< in degrees celcius
4062	!
4063	!-- Viscosity of air
4064	visc = 1.496e-6 * temp_tmp**1.5 / (temp_tmp + 120.0)
4065	!
4066	!-- Air density at k
4067	dens = rho_air_zw(k)
4068	!
4069	!-- Calculate relative humidity from specific humidity for DEPAC
4070	qv_tmp = MAX(q(k,j,i),0.0_wp)
4071	rh_surf = relativehumidity_from_specifichumidity(qv_tmp, temp_tmp, hyp(k) )
4072	!
4073	!-- Check if surface fraction (vegetation, pavement or water) > 0 and calculate vd and budget
4074	!-- for each surface fraction. Then derive overall budget taking into account the surface fractions.
4075	!
4076	!-- Walls/roofs
4077	IF ( surf_usm_h%frac(ind_veg_wall,m) > 0 ) THEN
4078	!
4079	!-- No vegetation on non-green walls:
4080	lai = 0.0_wp
4081	sai = 0.0_wp
4082
4083	slinnfac = 1.0_wp
4084	!
4085	!-- Get vd
4086	DO lsp = 1, nvar
4087	!
4088	!-- Initialize
4089	vs = 0.0_wp
4090	vd_lu = 0.0_wp
4091	rs = 0.0_wp
4092	rb = 0.0_wp
4093	rc_tot = 0.0_wp
4094	IF (spc_names(lsp) == 'PM10' ) THEN
4095	part_type = 1
4096	!
4097	!-- Sedimentation velocity
4098	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4099	particle_pars(ind_p_size, part_type), &
4100	particle_pars(ind_p_slip, part_type), &
4101	visc)
4102
4103	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4104	vs, &
4105	particle_pars(ind_p_size, part_type), &
4106	particle_pars(ind_p_slip, part_type), &
4107	nwet, temp_tmp, dens, visc, &
4108	luu_dep, &
4109	r_aero_surf, ustar_surf )
4110
4111	bud_luu(lsp) = - conc_ijk(lsp) * &
4112	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4113
4114	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4115	part_type = 2
4116	!
4117	!-- Sedimentation velocity
4118	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4119	particle_pars(ind_p_size, part_type), &
4120	particle_pars(ind_p_slip, part_type), &
4121	visc)
4122
4123	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4124	vs, &
4125	particle_pars(ind_p_size, part_type), &
4126	particle_pars(ind_p_slip, part_type), &
4127	nwet, temp_tmp, dens, visc, &
4128	luu_dep , &
4129	r_aero_surf, ustar_surf )
4130
4131	bud_luu(lsp) = - conc_ijk(lsp) * &
4132	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4133
4134	ELSE !< GASES
4135	!
4136	!-- Read spc_name of current species for gas parameter
4137
4138	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4139	i_pspec = 0
4140	DO pspec = 1, nposp
4141	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4142	i_pspec = pspec
4143	END IF
4144	ENDDO
4145	ELSE
4146	!
4147	!-- For now species not deposited
4148	CYCLE
4149	ENDIF
4150	!
4151	!-- Factor used for conversion from ppb to ug/m3 :
4152	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4153	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4154	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4155	!-- thus:
4156	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4157	!-- Use density at k:
4158
4159	ppm2ugm3 = (dens/xm_air) * 0.001_wp !< (mole air)/m3
4160
4161	!
4162	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4163	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4164	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4165	!
4166	!-- Diffusivity for DEPAC relevant gases
4167	!-- Use default value
4168	diffusivity = 0.11e-4
4169	!
4170	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4171	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4172	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4173	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4174	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4175	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4176	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4177	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4178	!
4179	!-- Get quasi-laminar boundary layer resistance rb:
4180	CALL get_rb_cell( (luu_dep == ilu_water_sea) .OR. (luu_dep == ilu_water_inland), &
4181	z0h_surf, ustar_surf, diffusivity, &
4182	rb )
4183	!
4184	!-- Get rc_tot
4185	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4186	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, luu_dep, 2, &
4187	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4188	r_aero_surf, rb )
4189	!
4190	!-- Calculate budget
4191	IF ( rc_tot <= 0.0 ) THEN
4192
4193	bud_luu(lsp) = 0.0_wp
4194
4195	ELSE
4196
4197	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4198
4199	bud_luu(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4200	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4201	ENDIF
4202
4203	ENDIF
4204	ENDDO
4205	ENDIF
4206	!
4207	!-- Green usm surfaces
4208	IF ( surf_usm_h%frac(ind_pav_green,m) > 0 ) THEN
4209
4210	!
4211	!-- No vegetation on bare soil, desert or ice:
4212	IF ( ( lug_palm == ind_luv_b_soil ) .OR. &
4213	( lug_palm == ind_luv_desert ) .OR. &
4214	( lug_palm == ind_luv_ice ) ) THEN
4215
4216	lai = 0.0_wp
4217	sai = 0.0_wp
4218
4219	ENDIF
4220
4221
4222	slinnfac = 1.0_wp
4223	!
4224	!-- Get vd
4225	DO lsp = 1, nvar
4226	!
4227	!-- Initialize
4228	vs = 0.0_wp
4229	vd_lu = 0.0_wp
4230	rs = 0.0_wp
4231	rb = 0.0_wp
4232	rc_tot = 0.0_wp
4233	IF ( spc_names(lsp) == 'PM10' ) THEN
4234	part_type = 1
4235	!
4236	!-- Sedimentation velocity
4237	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4238	particle_pars(ind_p_size, part_type), &
4239	particle_pars(ind_p_slip, part_type), &
4240	visc)
4241
4242	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4243	vs, &
4244	particle_pars(ind_p_size, part_type), &
4245	particle_pars(ind_p_slip, part_type), &
4246	nwet, temp_tmp, dens, visc, &
4247	lug_dep, &
4248	r_aero_surf, ustar_surf )
4249
4250	bud_lug(lsp) = - conc_ijk(lsp) * &
4251	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4252
4253	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4254	part_type = 2
4255	!
4256	!-- Sedimentation velocity
4257	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4258	particle_pars(ind_p_size, part_type), &
4259	particle_pars(ind_p_slip, part_type), &
4260	visc)
4261
4262	CALL drydepo_aero_zhang_vd( vd_lu, rs, &
4263	vs, &
4264	particle_pars(ind_p_size, part_type), &
4265	particle_pars(ind_p_slip, part_type), &
4266	nwet, temp_tmp, dens, visc, &
4267	lug_dep, &
4268	r_aero_surf, ustar_surf )
4269
4270	bud_lug(lsp) = - conc_ijk(lsp) * &
4271	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4272
4273	ELSE !< GASES
4274	!
4275	!-- Read spc_name of current species for gas parameter
4276
4277	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4278	i_pspec = 0
4279	DO pspec = 1, nposp
4280	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4281	i_pspec = pspec
4282	END IF
4283	ENDDO
4284	ELSE
4285	!
4286	!-- For now species not deposited
4287	CYCLE
4288	ENDIF
4289	!
4290	!-- Factor used for conversion from ppb to ug/m3 :
4291	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4292	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4293	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4294	!-- thus:
4295	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4296	!-- Use density at k:
4297
4298	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4299	!
4300	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4301	! ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4302	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4303	!
4304	!-- Diffusivity for DEPAC relevant gases
4305	!-- Use default value
4306	diffusivity = 0.11e-4
4307	!
4308	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4309	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4310	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4311	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4312	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4313	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4314	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4315	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4316	!
4317	!-- Get quasi-laminar boundary layer resistance rb:
4318	CALL get_rb_cell( (lug_dep == ilu_water_sea) .OR. (lug_dep == ilu_water_inland), &
4319	z0h_surf, ustar_surf, diffusivity, &
4320	rb )
4321	!
4322	!-- Get rc_tot
4323	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4324	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lug_dep, 2, &
4325	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4326	r_aero_surf , rb )
4327	!
4328	!-- Calculate budget
4329	IF ( rc_tot <= 0.0 ) THEN
4330
4331	bud_lug(lsp) = 0.0_wp
4332
4333	ELSE
4334
4335	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4336
4337	bud_lug(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4338	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4339	ENDIF
4340
4341	ENDIF
4342	ENDDO
4343	ENDIF
4344	!
4345	!-- Windows
4346	IF ( surf_usm_h%frac(ind_wat_win,m) > 0 ) THEN
4347	!
4348	!-- No vegetation on windows:
4349	lai = 0.0_wp
4350	sai = 0.0_wp
4351
4352	slinnfac = 1.0_wp
4353	!
4354	!-- Get vd
4355	DO lsp = 1, nvar
4356	!
4357	!-- Initialize
4358	vs = 0.0_wp
4359	vd_lu = 0.0_wp
4360	rs = 0.0_wp
4361	rb = 0.0_wp
4362	rc_tot = 0.0_wp
4363	IF ( spc_names(lsp) == 'PM10' ) THEN
4364	part_type = 1
4365	!
4366	!-- Sedimentation velocity
4367	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4368	particle_pars(ind_p_size, part_type), &
4369	particle_pars(ind_p_slip, part_type), &
4370	visc)
4371
4372	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4373	particle_pars(ind_p_size, part_type), &
4374	particle_pars(ind_p_slip, part_type), &
4375	nwet, temp_tmp, dens, visc, &
4376	lud_dep, r_aero_surf, ustar_surf )
4377
4378	bud_lud(lsp) = - conc_ijk(lsp) * &
4379	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4380
4381	ELSEIF ( spc_names(lsp) == 'PM25' ) THEN
4382	part_type = 2
4383	!
4384	!-- Sedimentation velocity
4385	vs = slinnfac * sedimentation_velocity( particle_pars(ind_p_dens, part_type), &
4386	particle_pars(ind_p_size, part_type), &
4387	particle_pars(ind_p_slip, part_type), &
4388	visc)
4389
4390	CALL drydepo_aero_zhang_vd( vd_lu, rs, vs, &
4391	particle_pars(ind_p_size, part_type), &
4392	particle_pars(ind_p_slip, part_type), &
4393	nwet, temp_tmp, dens, visc, &
4394	lud_dep, &
4395	r_aero_surf, ustar_surf )
4396
4397	bud_lud(lsp) = - conc_ijk(lsp) * &
4398	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4399
4400	ELSE !< GASES
4401	!
4402	!-- Read spc_name of current species for gas PARAMETER
4403
4404	IF ( ANY( pspecnames(:) == spc_names(lsp) ) ) THEN
4405	i_pspec = 0
4406	DO pspec = 1, nposp
4407	IF ( pspecnames(pspec) == spc_names(lsp) ) THEN
4408	i_pspec = pspec
4409	END IF
4410	ENDDO
4411	ELSE
4412	!
4413	!-- For now species not deposited
4414	CYCLE
4415	ENDIF
4416	!
4417	!-- Factor used for conversion from ppb to ug/m3 :
4418	!-- ppb (mole tr)/(mole air)/ppb (kg tr)/(mole tr) (ug tr)/(kg tr) &
4419	!-- (mole air)/(kg air) (kg air)/(m3 air) (kg air(ug/m3)/ppb/(kg/mole) = / (kg/mole)
4420	!-- c 1e-9 xm_tracer 1e9 / xm_air dens
4421	!-- thus:
4422	!-- c_in_ppb * xm_tracer * [ dens / xm_air ] = c_in_ugm3
4423	!-- Use density at k:
4424
4425	ppm2ugm3 = (dens/xm_air) * 0.001_wp ! (mole air)/m3
4426	!
4427	!-- Atmospheric concentration in DEPAC is requested in ug/m3:
4428	!-- ug/m3 ppm (ug/m3)/ppm/(kg/mole) kg/mole
4429	conc_ijk_ugm3 = conc_ijk(lsp) * ppm2ugm3 * specmolm(i_pspec) ! in ug/m3
4430	!
4431	!-- Diffusivity for DEPAC relevant gases
4432	!-- Use default value
4433	diffusivity = 0.11e-4
4434	!
4435	!-- overwrite with known coefficients of diffusivity from Massman (1998)
4436	IF ( spc_names(lsp) == 'NO2' ) diffusivity = 0.136e-4
4437	IF ( spc_names(lsp) == 'NO' ) diffusivity = 0.199e-4
4438	IF ( spc_names(lsp) == 'O3' ) diffusivity = 0.144e-4
4439	IF ( spc_names(lsp) == 'CO' ) diffusivity = 0.176e-4
4440	IF ( spc_names(lsp) == 'SO2' ) diffusivity = 0.112e-4
4441	IF ( spc_names(lsp) == 'CH4' ) diffusivity = 0.191e-4
4442	IF ( spc_names(lsp) == 'NH3' ) diffusivity = 0.191e-4
4443	!
4444	!-- Get quasi-laminar boundary layer resistance rb:
4445	CALL get_rb_cell( (lud_dep == ilu_water_sea) .OR. (lud_dep == ilu_water_inland), &
4446	z0h_surf, ustar_surf, diffusivity, rb )
4447	!
4448	!-- Get rc_tot
4449	CALL drydepos_gas_depac( spc_names(lsp), day_of_year, latitude, ts, ustar_surf, &
4450	solar_rad, cos_zenith, rh_surf, lai, sai, nwet, lud_dep, 2, &
4451	rc_tot, ccomp_tot(lsp), hyp(nzb), conc_ijk_ugm3, diffusivity, &
4452	r_aero_surf , rb )
4453	!
4454	!-- Calculate budget
4455	IF ( rc_tot <= 0.0 ) THEN
4456
4457	bud_lud(lsp) = 0.0_wp
4458
4459	ELSE
4460
4461	vd_lu = 1.0_wp / (r_aero_surf + rb + rc_tot )
4462
4463	bud_lud(lsp) = - (conc_ijk(lsp) - ccomp_tot(lsp)) * &
4464	(1.0_wp - exp(-vd_lu * dt_dh )) * dh
4465	ENDIF
4466
4467	ENDIF
4468	ENDDO
4469	ENDIF
4470
4471
4472	bud = 0.0_wp
4473	!
4474	!-- Calculate overall budget for surface m and adapt concentration
4475	DO lsp = 1, nspec
4476
4477
4478	bud(lsp) = surf_usm_h%frac(ind_veg_wall,m) * bud_luu(lsp) + &
4479	surf_usm_h%frac(ind_pav_green,m) * bud_lug(lsp) + &
4480	surf_usm_h%frac(ind_wat_win,m) * bud_lud(lsp)
4481	!
4482	!-- Compute new concentration
4483	conc_ijk(lsp) = conc_ijk(lsp) + bud(lsp) * inv_dh
4484
4485	chem_species(lsp)%conc(k,j,i) = MAX( 0.0_wp, conc_ijk(lsp) )
4486
4487	ENDDO
4488
4489	ENDIF
4490
4491
4492	END SUBROUTINE chem_depo
4493
4494
4495	!------------------------------------------------------------------------------!
4496	! Description:
4497	! ------------
4498	!> Subroutine to compute total canopy (or surface) resistance Rc for gases
4499	!>
4500	!> DEPAC:
4501	!> Code of the DEPAC routine and corresponding subroutines below from the DEPAC
4502	!> module of the LOTOS-EUROS model (Manders et al., 2017)
4503	!>
4504	!> Original DEPAC routines by RIVM and TNO (2015), for Documentation see
4505	!> van Zanten et al., 2010.
4506	!------------------------------------------------------------------------------!
4507	SUBROUTINE drydepos_gas_depac( compnam, day_of_year, lat, t, ust, solar_rad, sinphi, &
4508	rh, lai, sai, nwet, lu, iratns, rc_tot, ccomp_tot, p, conc_ijk_ugm3, diffusivity, &
4509	ra, rb )
4510	!
4511	!-- Some of depac arguments are OPTIONAL:
4512	!-- A. compute Rc_tot without compensation points (ccomp_tot will be zero):
4513	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi])
4514	!-- B. compute Rc_tot with compensation points (used for LOTOS-EUROS):
4515	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4516	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water)
4517	!--
4518	!-- C. compute effective Rc based on compensation points (used for OPS):
4519	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4520	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4521	!-- ra, rb, rc_eff)
4522	!-- X1. Extra (OPTIONAL) output variables:
4523	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4524	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4525	!-- ra, rb, rc_eff, &
4526	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out)
4527	!-- X2. Extra (OPTIONAL) needed for stomatal ozone flux calculation (only sunlit leaves):
4528	!-- CALL depac (compnam, day_of_year, lat, t, ust, glrad, sinphi, rh, nwet, lu, iratns, rc_tot, ccomp_tot, [smi], &
4529	!-- c_ave_prev_nh3, c_ave_prev_so2, catm, gamma_soil_water, &
4530	!-- ra, rb, rc_eff, &
4531	!-- gw_out, gstom_out, gsoil_eff_out, cw_out, cstom_out, csoil_out, lai_out, sai_out, &
4532	!-- calc_stom_o3flux, frac_sto_o3_lu, fac_surface_area_2_PLA)
4533
4534
4535	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4536	!< 'HNO3','NO','NO2','O3','SO2','NH3'
4537	INTEGER(iwp), INTENT(IN) :: day_of_year !< day of year, 1 ... 365 (366)
4538	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4539	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4540	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio used for SO2:
4541	!< iratns = 1: low NH3/SO2
4542	!< iratns = 2: high NH3/SO2
4543	!< iratns = 3: very low NH3/SO2
4544	REAL(wp), INTENT(IN) :: lat !< latitude Northern hemisphere (degrees) (S. hemisphere not possible)
4545	REAL(wp), INTENT(IN) :: t !< temperature (C)
4546	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
4547	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
4548	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4549	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4550	REAL(wp), INTENT(IN) :: lai !< one-sidedleaf area index (-)
4551	REAL(wp), INTENT(IN) :: sai !< surface area index (-) (lai + branches and stems)
4552	REAL(wp), INTENT(IN) :: diffusivity !< diffusivity
4553	REAL(wp), INTENT(IN) :: p !< pressure (Pa)
4554	REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< actual atmospheric concentration (ug/m3), in DEPAC=Catm
4555	REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
4556	REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
4557
4558	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4559	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4560	! !< [= 0 for species that don't have a compensation
4561	!-- Local variables:
4562	!
4563	!-- Component number taken from component name, paramteres matched with include files
4564	INTEGER(iwp) :: icmp
4565	!
4566	!-- Component numbers:
4567	INTEGER(iwp), PARAMETER :: icmp_o3 = 1
4568	INTEGER(iwp), PARAMETER :: icmp_so2 = 2
4569	INTEGER(iwp), PARAMETER :: icmp_no2 = 3
4570	INTEGER(iwp), PARAMETER :: icmp_no = 4
4571	INTEGER(iwp), PARAMETER :: icmp_nh3 = 5
4572	INTEGER(iwp), PARAMETER :: icmp_co = 6
4573	INTEGER(iwp), PARAMETER :: icmp_no3 = 7
4574	INTEGER(iwp), PARAMETER :: icmp_hno3 = 8
4575	INTEGER(iwp), PARAMETER :: icmp_n2o5 = 9
4576	INTEGER(iwp), PARAMETER :: icmp_h2o2 = 10
4577
4578	LOGICAL :: ready !< Rc has been set:
4579	!< = 1 -> constant Rc
4580	!< = 2 -> temperature dependent Rc
4581	!
4582	!-- Vegetation indicators:
4583	LOGICAL :: lai_present !< leaves are present for current land use type
4584	LOGICAL :: sai_present !< vegetation is present for current land use type
4585
4586	! REAL(wp) :: laimax !< maximum leaf area index (-)
4587	REAL(wp) :: gw !< external leaf conductance (m/s)
4588	REAL(wp) :: gstom !< stomatal conductance (m/s)
4589	REAL(wp) :: gsoil_eff !< effective soil conductance (m/s)
4590	REAL(wp) :: gc_tot !< total canopy conductance (m/s)
4591	REAL(wp) :: cw !< external leaf surface compensation point (ug/m3)
4592	REAL(wp) :: cstom !< stomatal compensation point (ug/m3)
4593	REAL(wp) :: csoil !< soil compensation point (ug/m3)
4594	!
4595	!-- Next statement is just to avoid compiler warning about unused variable
4596	IF ( day_of_year == 0 .OR. ( conc_ijk_ugm3 + lat + ra + rb ) > 0.0_wp ) CONTINUE
4597	!
4598	!-- Define component number
4599	SELECT CASE ( TRIM( compnam ) )
4600
4601	CASE ( 'O3', 'o3' )
4602	icmp = icmp_o3
4603
4604	CASE ( 'SO2', 'so2' )
4605	icmp = icmp_so2
4606
4607	CASE ( 'NO2', 'no2' )
4608	icmp = icmp_no2
4609
4610	CASE ( 'NO', 'no' )
4611	icmp = icmp_no
4612
4613	CASE ( 'NH3', 'nh3' )
4614	icmp = icmp_nh3
4615
4616	CASE ( 'CO', 'co' )
4617	icmp = icmp_co
4618
4619	CASE ( 'NO3', 'no3' )
4620	icmp = icmp_no3
4621
4622	CASE ( 'HNO3', 'hno3' )
4623	icmp = icmp_hno3
4624
4625	CASE ( 'N2O5', 'n2o5' )
4626	icmp = icmp_n2o5
4627
4628	CASE ( 'H2O2', 'h2o2' )
4629	icmp = icmp_h2o2
4630
4631	CASE default
4632	!
4633	!-- Component not part of DEPAC --> not deposited
4634	RETURN
4635
4636	END SELECT
4637
4638	!
4639	!-- Inititalize
4640	gw = 0.0_wp
4641	gstom = 0.0_wp
4642	gsoil_eff = 0.0_wp
4643	gc_tot = 0.0_wp
4644	cw = 0.0_wp
4645	cstom = 0.0_wp
4646	csoil = 0.0_wp
4647	!
4648	!-- Check whether vegetation is present:
4649	lai_present = ( lai > 0.0 )
4650	sai_present = ( sai > 0.0 )
4651	!
4652	!-- Set Rc (i.e. rc_tot) in special cases:
4653	CALL rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4654	!
4655	!-- If Rc is not set:
4656	IF ( .NOT. ready ) then
4657	!
4658	!-- External conductance:
4659	CALL rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai,gw )
4660	!
4661	!-- Stomatal conductance:
4662	CALL rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, gstom, p )
4663	!
4664	!-- Effective soil conductance:
4665	CALL rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
4666	!
4667	!-- Total canopy conductance (gc_tot) and resistance Rc (rc_tot):
4668	CALL rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
4669	!
4670	!-- Needed to include compensation point for NH3
4671	!-- Compensation points (always returns ccomp_tot; currently ccomp_tot != 0 only for NH3):
4672	!-- CALL rc_comp_point( compnam,lu,day_of_year,t,gw,gstom,gsoil_eff,gc_tot,&
4673	!-- lai_present, sai_present, &
4674	!-- ccomp_tot, &
4675	!-- conc_ijk_ugm3=conc_ijk_ugm3,c_ave_prev_nh3=c_ave_prev_nh3, &
4676	!-- c_ave_prev_so2=c_ave_prev_so2,gamma_soil_water=gamma_soil_water, &
4677	!-- tsea=tsea,cw=cw,cstom=cstom,csoil=csoil )
4678	!
4679	!-- Effective Rc based on compensation points:
4680	!-- IF ( present(rc_eff) ) then
4681	!-- check on required arguments:
4682	!-- IF ( (.not. present(conc_ijk_ugm3)) .OR. (.not. present(ra)) .OR. (.not. present(rb)) ) then
4683	!-- stop 'output argument rc_eff requires input arguments conc_ijk_ugm3, ra and rb'
4684	!-- END IF
4685	!
4686	!-- Compute rc_eff :
4687	! CALL rc_comp_point_rc_eff(ccomp_tot,conc_ijk_ugm3,ra,rb,rc_tot,rc_eff)
4688	! ENDIF
4689	ENDIF
4690
4691	END SUBROUTINE drydepos_gas_depac
4692
4693
4694	!------------------------------------------------------------------------------!
4695	! Description:
4696	! ------------
4697	!> Subroutine to compute total canopy resistance in special cases
4698	!------------------------------------------------------------------------------!
4699	SUBROUTINE rc_special( icmp, compnam, lu, t, nwet, rc_tot, ready, ccomp_tot )
4700
4701
4702	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4703
4704	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4705	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
4706	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4707
4708	REAL(wp), INTENT(IN) :: t !< temperature (C)
4709
4710	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
4711	REAL(wp), INTENT(OUT) :: ccomp_tot !< total compensation point (ug/m3)
4712
4713	LOGICAL, INTENT(OUT) :: ready !< Rc has been set
4714	!< = 1 -> constant Rc
4715	!
4716	!-- Next line is to avoid compiler warning about unused variable
4717	IF ( icmp == 0 ) CONTINUE
4718	!
4719	!-- rc_tot is not yet set:
4720	ready = .FALSE.
4721	!
4722	!-- Default compensation point in special CASEs = 0:
4723	ccomp_tot = 0.0_wp
4724
4725	SELECT CASE( TRIM( compnam ) )
4726	CASE( 'HNO3', 'N2O5', 'NO3', 'H2O2' )
4727	!
4728	!-- No separate resistances for HNO3; just one total canopy resistance:
4729	IF ( t < -5.0_wp .AND. nwet == 9 ) THEN
4730	!
4731	!-- T < 5 C and snow:
4732	rc_tot = 50.0_wp
4733	ELSE
4734	!
4735	!-- all other circumstances:
4736	rc_tot = 10.0_wp
4737	ENDIF
4738	ready = .TRUE.
4739
4740	CASE( 'NO', 'CO' )
4741	IF ( lu == ilu_water_sea .OR. lu == ilu_water_inland ) THEN ! water
4742	rc_tot = 2000.0_wp
4743	ready = .TRUE.
4744	ELSEIF ( nwet == 1 ) THEN !< wet
4745	rc_tot = 2000.0_wp
4746	ready = .TRUE.
4747	ENDIF
4748	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
4749	!
4750	!-- snow surface:
4751	IF ( nwet == 9 ) THEN
4752	!
4753	!-- To be activated when snow is implemented
4754	!CALL rc_snow(ipar_snow(icmp),t,rc_tot)
4755	ready = .TRUE.
4756	ENDIF
4757	CASE default
4758	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4759	CALL message( 'rc_special', 'CM0457', 1, 2, 0, 6, 0 )
4760	END SELECT
4761
4762	END SUBROUTINE rc_special
4763
4764
4765	!------------------------------------------------------------------------------!
4766	! Description:
4767	! ------------
4768	!> Subroutine to compute external conductance
4769	!------------------------------------------------------------------------------!
4770	SUBROUTINE rc_gw( compnam, iratns, t, rh, nwet, sai_present, sai, gw )
4771
4772	!
4773	!-- Input/output variables:
4774	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4775
4776	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4777	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio;
4778	!< iratns = 1: low NH3/SO2
4779	!< iratns = 2: high NH3/SO2
4780	!< iratns = 3: very low NH3/SO2
4781	LOGICAL, INTENT(IN) :: sai_present
4782
4783	REAL(wp), INTENT(IN) :: t !< temperature (C)
4784	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4785	REAL(wp), INTENT(IN) :: sai !< one-sided leaf area index (-)
4786
4787	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4788
4789	SELECT CASE( TRIM( compnam ) )
4790
4791	CASE( 'NO2' )
4792	CALL rw_constant( 2000.0_wp, sai_present, gw )
4793
4794	CASE( 'NO', 'CO' )
4795	CALL rw_constant( -9999.0_wp, sai_present, gw ) !< see Erisman et al, 1994 section 3.2.3
4796
4797	CASE( 'O3' )
4798	CALL rw_constant( 2500.0_wp, sai_present, gw )
4799
4800	CASE( 'SO2' )
4801	CALL rw_so2( t, nwet, rh, iratns, sai_present, gw )
4802
4803	CASE( 'NH3' )
4804	CALL rw_nh3_sutton( t, rh, sai_present, gw )
4805	!
4806	!-- conversion from leaf resistance to canopy resistance by multiplying with sai:
4807	gw = sai * gw
4808
4809	CASE default
4810	message_string = 'Component '// TRIM( compnam ) // ' not supported'
4811	CALL message( 'rc_gw', 'CM0458', 1, 2, 0, 6, 0 )
4812	END SELECT
4813
4814	END SUBROUTINE rc_gw
4815
4816
4817	!------------------------------------------------------------------------------!
4818	! Description:
4819	! ------------
4820	!> Subroutine to compute external leaf conductance for SO2
4821	!------------------------------------------------------------------------------!
4822	SUBROUTINE rw_so2( t, nwet, rh, iratns, sai_present, gw )
4823
4824	!
4825	!-- Input/output variables:
4826	INTEGER(iwp), INTENT(IN) :: nwet !< wetness indicator; nwet=0 -> dry; nwet=1 -> wet; nwet=9 -> snow
4827	INTEGER(iwp), INTENT(IN) :: iratns !< index for NH3/SO2 ratio:
4828	!< iratns = 1: low NH3/SO2
4829	!< iratns = 2: high NH3/SO2
4830	!< iratns = 3: very low NH3/SO2
4831	LOGICAL, INTENT(IN) :: sai_present
4832
4833	REAL(wp), INTENT(IN) :: t !< temperature (C)
4834	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4835
4836	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4837	!
4838	!-- Local variables:
4839	REAL(wp) :: rw !< external leaf resistance (s/m)
4840	!
4841	!-- Check if vegetation present:
4842	IF ( sai_present ) THEN
4843
4844	IF ( nwet == 0 ) THEN
4845	!
4846	!-- ------------------------
4847	!-- dry surface
4848	!-- ------------------------
4849	!-- T > -1 C
4850	IF ( t > -1.0_wp ) THEN
4851	IF ( rh < 81.3_wp ) THEN
4852	rw = 25000.0_wp * exp( -0.0693_wp * rh )
4853	ELSE
4854	rw = 0.58e12 * exp( -0.278_wp * rh ) + 10.0_wp
4855	ENDIF
4856	ELSE
4857	! -5 C < T <= -1 C
4858	IF ( t > -5.0_wp ) THEN
4859	rw = 200.0_wp
4860	ELSE
4861	! T <= -5 C
4862	rw = 500.0_wp
4863	ENDIF
4864	ENDIF
4865	ELSE
4866	!
4867	!-- ------------------------
4868	!-- wet surface
4869	!-- ------------------------
4870	rw = 10.0_wp !see Table 5, Erisman et al, 1994 Atm. Environment, 0 is impl. as 10
4871	ENDIF
4872	!
4873	!-- very low NH3/SO2 ratio:
4874	IF ( iratns == iratns_very_low ) rw = rw + 50.0_wp
4875	!
4876	!-- Conductance:
4877	gw = 1.0_wp / rw
4878	ELSE
4879	!
4880	!-- no vegetation:
4881	gw = 0.0_wp
4882	ENDIF
4883
4884	END SUBROUTINE rw_so2
4885
4886
4887	!------------------------------------------------------------------------------!
4888	! Description:
4889	! ------------
4890	!> Subroutine to compute external leaf conductance for NH3,
4891	!> following Sutton & Fowler, 1993
4892	!------------------------------------------------------------------------------!
4893	SUBROUTINE rw_nh3_sutton( tsurf, rh,sai_present, gw )
4894
4895	!
4896	!-- Input/output variables:
4897	LOGICAL, INTENT(IN) :: sai_present
4898
4899	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (C)
4900	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4901
4902	REAL(wp), INTENT(OUT) :: gw !< external leaf conductance (m/s)
4903	!
4904	!-- Local variables:
4905	REAL(wp) :: rw !< external leaf resistance (s/m)
4906	REAL(wp) :: sai_grass_haarweg !< surface area index at experimental site Haarweg
4907	!
4908	!-- Fix sai_grass at value valid for Haarweg data for which gamma_w parametrization is derived
4909	sai_grass_haarweg = 3.5_wp
4910	!
4911	!-- Calculation rw:
4912	!-- 100 - rh
4913	!-- rw = 2.0 * exp(----------)
4914	!-- 12
4915
4916	IF ( sai_present ) THEN
4917	!
4918	!-- External resistance according to Sutton & Fowler, 1993
4919	rw = 2.0_wp * exp( ( 100.0_wp - rh ) / 12.0_wp )
4920	rw = sai_grass_haarweg * rw
4921	!
4922	!-- Frozen soil (from Depac v1):
4923	IF ( tsurf < 0.0_wp ) rw = 200.0_wp
4924	!
4925	!-- Conductance:
4926	gw = 1.0_wp / rw
4927	ELSE
4928	! no vegetation:
4929	gw = 0.0_wp
4930	ENDIF
4931
4932	END SUBROUTINE rw_nh3_sutton
4933
4934
4935	!------------------------------------------------------------------------------!
4936	! Description:
4937	! ------------
4938	!> Subroutine to compute external leaf conductance
4939	!------------------------------------------------------------------------------!
4940	SUBROUTINE rw_constant( rw_val, sai_present, gw )
4941
4942	!
4943	!-- Input/output variables:
4944	LOGICAL, INTENT(IN) :: sai_present
4945
4946	REAL(wp), INTENT(IN) :: rw_val !< constant value of Rw
4947
4948	REAL(wp), INTENT(OUT) :: gw !< wernal leaf conductance (m/s)
4949	!
4950	!-- Compute conductance:
4951	IF ( sai_present .AND. .NOT.missing(rw_val) ) THEN
4952	gw = 1.0_wp / rw_val
4953	ELSE
4954	gw = 0.0_wp
4955	ENDIF
4956
4957	END SUBROUTINE rw_constant
4958
4959
4960	!------------------------------------------------------------------------------!
4961	! Description:
4962	! ------------
4963	!> Subroutine to compute stomatal conductance
4964	!------------------------------------------------------------------------------!
4965	SUBROUTINE rc_gstom( icmp, compnam, lu, lai_present, lai, solar_rad, sinphi, t, rh, diffusivity, gstom, p )
4966
4967	!
4968	!-- input/output variables:
4969	CHARACTER(LEN=*), INTENT(IN) :: compnam !< component name
4970
4971	INTEGER(iwp), INTENT(IN) :: icmp !< component index
4972	INTEGER(iwp), INTENT(IN) :: lu !< land use type , lu = 1,...,nlu
4973
4974	LOGICAL, INTENT(IN) :: lai_present
4975
4976	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
4977	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
4978	REAL(wp), INTENT(IN) :: sinphi !< sin of solar elevation angle
4979	REAL(wp), INTENT(IN) :: t !< temperature (C)
4980	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
4981	REAL(wp), INTENT(IN) :: diffusivity !< diffusion coefficient of the gas involved
4982
4983	REAL(wp), OPTIONAL,INTENT(IN) :: p !< pressure (Pa)
4984
4985	REAL(wp), INTENT(OUT) :: gstom !< stomatal conductance (m/s)
4986	!
4987	!-- Local variables
4988	REAL(wp) :: vpd !< vapour pressure deficit (kPa)
4989
4990	REAL(wp), PARAMETER :: dO3 = 0.13e-4 !< diffusion coefficient of ozon (m2/s)
4991	!
4992	!-- Next line is to avoid compiler warning about unused variables
4993	IF ( icmp == 0 ) CONTINUE
4994
4995	SELECT CASE( TRIM( compnam ) )
4996
4997	CASE( 'NO', 'CO' )
4998	!
4999	!-- For no stomatal uptake is neglected:
5000	gstom = 0.0_wp
5001
5002	CASE( 'NO2', 'O3', 'SO2', 'NH3' )
5003	!
5004	!-- if vegetation present:
5005	IF ( lai_present ) THEN
5006
5007	IF ( solar_rad > 0.0_wp ) THEN
5008	CALL rc_get_vpd( t, rh, vpd )
5009	CALL rc_gstom_emb( lu, solar_rad, t, vpd, lai_present, lai, sinphi, gstom, p )
5010	gstom = gstom * diffusivity / dO3 !< Gstom of Emberson is derived for ozone
5011	ELSE
5012	gstom = 0.0_wp
5013	ENDIF
5014	ELSE
5015	!
5016	!-- no vegetation; zero conductance (infinite resistance):
5017	gstom = 0.0_wp
5018	ENDIF
5019
5020	CASE default
5021	message_string = 'Component '// TRIM( compnam ) // ' not supported'
5022	CALL message( 'rc_gstom', 'CM0459', 1, 2, 0, 6, 0 )
5023	END SELECT
5024
5025	END SUBROUTINE rc_gstom
5026
5027
5028	!------------------------------------------------------------------------------!
5029	! Description:
5030	! ------------
5031	!> Subroutine to compute stomatal conductance according to Emberson
5032	!------------------------------------------------------------------------------!
5033	SUBROUTINE rc_gstom_emb( lu, solar_rad, T, vpd, lai_present, lai, sinp, Gsto, p )
5034	!
5035	!> History
5036	!> Original code from Lotos-Euros, TNO, M. Schaap
5037	!> 2009-08, M.C. van Zanten, Rivm
5038	!> Updated and extended.
5039	!> 2009-09, Arjo Segers, TNO
5040	!> Limitted temperature influence to range to avoid
5041	!> floating point exceptions.
5042
5043	!> Method
5044
5045	!> Code based on Emberson et al, 2000, Env. Poll., 403-413
5046	!> Notation conform Unified EMEP Model Description Part 1, ch 8
5047	!
5048	!> In the calculation of f_light the modification of L. Zhang 2001, AE to the PARshade and PARsun
5049	!> parametrizations of Norman 1982 are applied
5050	!> f_phen and f_SWP are set to 1
5051	!
5052	!> Land use types DEPAC versus Emberson (Table 5.1, EMEP model description)
5053	!> DEPAC Emberson
5054	!> 1 = grass GR = grassland
5055	!> 2 = arable land TC = temperate crops ( lai according to RC = rootcrops)
5056	!> 3 = permanent crops TC = temperate crops ( lai according to RC = rootcrops)
5057	!> 4 = coniferous forest CF = tempareate/boREAL(wp) coniferous forest
5058	!> 5 = deciduous forest DF = temperate/boREAL(wp) deciduous forest
5059	!> 6 = water W = water
5060	!> 7 = urban U = urban
5061	!> 8 = other GR = grassland
5062	!> 9 = desert DE = desert
5063	!
5064	!-- Emberson specific declarations
5065	!
5066	!-- Input/output variables:
5067	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,...,nlu
5068
5069	LOGICAL, INTENT(IN) :: lai_present
5070
5071	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W/m2)
5072	REAL(wp), INTENT(IN) :: t !< temperature (C)
5073	REAL(wp), INTENT(IN) :: vpd !< vapour pressure deficit (kPa)
5074
5075	REAL(wp), INTENT(IN) :: lai !< one-sided leaf area index
5076	REAL(wp), INTENT(IN) :: sinp !< sin of solar elevation angle
5077
5078	REAL(wp), OPTIONAL, INTENT(IN) :: p !< pressure (Pa)
5079
5080	REAL(wp), INTENT(OUT) :: gsto !< stomatal conductance (m/s)
5081	!
5082	!-- Local variables:
5083	REAL(wp) :: f_light
5084	REAL(wp) :: f_phen
5085	REAL(wp) :: f_temp
5086	REAL(wp) :: f_vpd
5087	REAL(wp) :: f_swp
5088	REAL(wp) :: bt
5089	REAL(wp) :: f_env
5090	REAL(wp) :: pardir
5091	REAL(wp) :: pardiff
5092	REAL(wp) :: parshade
5093	REAL(wp) :: parsun
5094	REAL(wp) :: laisun
5095	REAL(wp) :: laishade
5096	REAL(wp) :: sinphi
5097	REAL(wp) :: pres
5098	REAL(wp), PARAMETER :: p_sealevel = 1.01325e05 !< Pa
5099	!
5100	!-- Check whether vegetation is present:
5101	IF ( lai_present ) THEN
5102
5103	! calculation of correction factors for stomatal conductance
5104	IF ( sinp <= 0.0_wp ) THEN
5105	sinphi = 0.0001_wp
5106	ELSE
5107	sinphi = sinp
5108	END IF
5109	!
5110	!-- ratio between actual and sea-level pressure is used
5111	!-- to correct for height in the computation of par;
5112	!-- should not exceed sea-level pressure therefore ...
5113	IF ( present(p) ) THEN
5114	pres = min( p, p_sealevel )
5115	ELSE
5116	pres = p_sealevel
5117	ENDIF
5118	!
5119	!-- direct and diffuse par, Photoactive (=visible) radiation:
5120	CALL par_dir_diff( solar_rad, sinphi, pres, p_sealevel, pardir, pardiff )
5121	!
5122	!-- par for shaded leaves (canopy averaged):
5123	parshade = pardiff * exp( -0.5 * lai*0.7 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Norman,1982
5124	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5125	parshade = pardiff * exp( -0.5 * lai*0.8 ) + 0.07 pardir * ( 1.1 - 0.1 * lai ) * exp( -sinphi ) !< Zhang et al., 2001
5126	END IF
5127	!
5128	!-- par for sunlit leaves (canopy averaged):
5129	!-- alpha -> mean angle between leaves and the sun is fixed at 60 deg -> i.e. cos alpha = 0.5
5130	parsun = pardir * 0.5/sinphi + parshade !< Norman, 1982
5131	IF ( solar_rad > 200.0_wp .AND. lai > 2.5_wp ) THEN
5132	parsun = pardir*0.8 0.5 / sinphi + parshade !< Zhang et al., 2001
5133	END IF
5134	!
5135	!-- leaf area index for sunlit and shaded leaves:
5136	IF ( sinphi > 0 ) THEN
5137	laisun = 2 * sinphi * ( 1 - exp( -0.5 * lai / sinphi ) )
5138	laishade = lai - laisun
5139	ELSE
5140	laisun = 0
5141	laishade = lai
5142	END IF
5143
5144	f_light = ( laisun * ( 1 - exp( -1.0_wp * alpha(lu) * parsun ) ) + &
5145	laishade * ( 1 - exp( -1.0_wp * alpha(lu) * parshade ) ) ) / lai
5146
5147	f_light = MAX(f_light,f_min(lu))
5148	!
5149	!-- temperature influence; only non-zero within range [tmin,tmax]:
5150	IF ( ( tmin(lu) < t ) .AND. ( t < tmax(lu) ) ) THEN
5151	bt = ( tmax(lu) - topt(lu) ) / ( topt(lu) - tmin(lu) )
5152	f_temp = ( ( t - tmin(lu) ) / ( topt(lu) - tmin(lu) ) ) * ( ( tmax(lu) - t ) / ( tmax(lu) - topt(lu) ) )**bt
5153	ELSE
5154	f_temp = 0.0_wp
5155	END IF
5156	f_temp = MAX( f_temp, f_min(lu) )
5157	!
5158	!-- vapour pressure deficit influence
5159	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) ) )
5160	f_vpd = MAX( f_vpd, f_min(lu) )
5161
5162	f_swp = 1.0_wp
5163	!
5164	!-- influence of phenology on stom. conductance
5165	!-- ignored for now in DEPAC since influence of f_phen on lu classes in use is negligible.
5166	!-- When other EMEP classes (e.g. med. broadleaf) are used f_phen might be too important to ignore
5167	f_phen = 1.0_wp
5168	!
5169	!-- evaluate total stomatal conductance
5170	f_env = f_temp * f_vpd * f_swp
5171	f_env = MAX( f_env,f_min(lu) )
5172	gsto = g_max(lu) * f_light * f_phen * f_env
5173	!
5174	!-- gstom expressed per m2 leafarea;
5175	!-- this is converted with lai to m2 surface.
5176	gsto = lai * gsto ! in m/s
5177
5178	ELSE
5179	gsto = 0.0_wp
5180	ENDIF
5181
5182	END SUBROUTINE rc_gstom_emb
5183
5184
5185	!-------------------------------------------------------------------
5186	!> par_dir_diff
5187	!> Weiss, A., Norman, J.M. (1985) Partitioning solar radiation into direct and
5188	!> diffuse, visible and near-infrared components. Agric. Forest Meteorol.
5189	!> 34, 205-213.
5190	!> From a SUBROUTINE obtained from Leiming Zhang,
5191	!> Meteorological Service of Canada
5192	!> Leiming uses solar irradiance. This should be equal to global radiation and
5193	!> Willem Asman set it to global radiation (here defined as solar radiation, dirict+diffuse)
5194	!>
5195	!> @todo Check/connect/replace with radiation_model_mod variables
5196	!-------------------------------------------------------------------
5197	SUBROUTINE par_dir_diff( solar_rad, sinphi, pres, pres_0, par_dir, par_diff )
5198
5199
5200	REAL(wp), INTENT(IN) :: solar_rad !< solar radiation, dirict+diffuse (W m-2)
5201	REAL(wp), INTENT(IN) :: sinphi !< sine of the solar elevation
5202	REAL(wp), INTENT(IN) :: pres !< actual pressure (to correct for height) (Pa)
5203	REAL(wp), INTENT(IN) :: pres_0 !< pressure at sea level (Pa)
5204
5205	REAL(wp), INTENT(OUT) :: par_dir !< par direct : visible (photoactive) direct beam radiation (W m-2)
5206	REAL(wp), INTENT(OUT) :: par_diff !< par diffuse: visible (photoactive) diffuse radiation (W m-2)
5207
5208
5209	REAL(wp) :: sv !< total visible radiation
5210	REAL(wp) :: fv !< par direct beam fraction (dimensionless)
5211	REAL(wp) :: ratio !< ratio measured to potential solar radiation (dimensionless)
5212	REAL(wp) :: rdm !< potential direct beam near-infrared radiation (W m-2); "potential" means clear-sky
5213	REAL(wp) :: rdn !< potential diffuse near-infrared radiation (W m-2)
5214	REAL(wp) :: rdu !< visible (par) direct beam radiation (W m-2)
5215	REAL(wp) :: rdv !< potential visible (par) diffuse radiation (W m-2)
5216	REAL(wp) :: rn !< near-infrared radiation (W m-2)
5217	REAL(wp) :: rv !< visible radiation (W m-2)
5218	REAL(wp) :: ww !< water absorption in the near infrared for 10 mm of precipitable water
5219
5220	!
5221	!-- Calculate visible (PAR) direct beam radiation
5222	!-- 600 W m-2 represents average amount of par (400-700 nm wavelength)
5223	!-- at the top of the atmosphere; this is roughly 0.45*solar constant (solar constant=1320 Wm-2)
5224	rdu = 600.0_wp* exp( -0.185_wp * ( pres / pres_0 ) / sinphi ) * sinphi
5225	!
5226	!-- Calculate potential visible diffuse radiation
5227	rdv = 0.4_wp * ( 600.0_wp - rdu ) * sinphi
5228	!
5229	!-- Calculate the water absorption in the-near infrared
5230	ww = 1320 * 10*( -1.195_wp + 0.4459_wp log10( 1.0_wp / sinphi ) - 0.0345_wp * ( log10( 1.0_wp / sinphi ) )**2 )
5231	!
5232	!-- Calculate potential direct beam near-infrared radiation
5233	rdm = (720.0_wp * exp(-0.06_wp * (pres / pres_0) / sinphi ) - ww ) * sinphi !< 720 = solar constant - 600
5234	!
5235	!-- Calculate potential diffuse near-infrared radiation
5236	rdn = 0.6_wp * ( 720 - rdm - ww ) * sinphi
5237	!
5238	!-- Compute visible and near-infrared radiation
5239	rv = MAX( 0.1_wp, rdu + rdv )
5240	rn = MAX( 0.01_wp, rdm + rdn )
5241	!
5242	!-- Compute ratio between input global radiation (here defined as solar radiation, dirict+diffuse)
5243	!-- and total radiation computed here
5244	ratio = MIN( 0.89_wp, solar_rad / ( rv + rn ) )
5245	!
5246	!-- Calculate total visible radiation
5247	sv = ratio * rv
5248	!
5249	!-- Calculate fraction of par in the direct beam
5250	fv = MIN( 0.99_wp, ( 0.9_wp - ratio ) / 0.7_wp ) !< help variable
5251	fv = MAX( 0.01_wp, rdu / rv * ( 1.0_wp - fv**0.6667_wp ) ) !< fraction of par in the direct beam
5252	!
5253	!-- Compute direct and diffuse parts of par
5254	par_dir = fv * sv
5255	par_diff = sv - par_dir
5256
5257	END SUBROUTINE par_dir_diff
5258
5259
5260	!-------------------------------------------------------------------
5261	!> rc_get_vpd: get vapour pressure deficit (kPa)
5262	!-------------------------------------------------------------------
5263	SUBROUTINE rc_get_vpd( temp, rh, vpd )
5264
5265	!
5266	!-- Input/output variables:
5267	REAL(wp), INTENT(IN) :: temp !< temperature (C)
5268	REAL(wp), INTENT(IN) :: rh !< relative humidity (%)
5269
5270	REAL(wp), INTENT(OUT) :: vpd !< vapour pressure deficit (kPa)
5271	!
5272	!-- Local variables:
5273	REAL(wp) :: esat
5274	!
5275	!-- fit parameters:
5276	REAL(wp), PARAMETER :: a1 = 6.113718e-01
5277	REAL(wp), PARAMETER :: a2 = 4.43839e-02
5278	REAL(wp), PARAMETER :: a3 = 1.39817e-03
5279	REAL(wp), PARAMETER :: a4 = 2.9295e-05
5280	REAL(wp), PARAMETER :: a5 = 2.16e-07
5281	REAL(wp), PARAMETER :: a6 = 3.0e-09
5282	!
5283	!-- esat is saturation vapour pressure (kPa) at temp(C) following Monteith(1973)
5284	esat = a1 + a2 * temp + a3 * temp*2 + a4 temp*3 + a5 temp*4 + a6 temp**5
5285	vpd = esat * ( 1 - rh / 100 )
5286
5287	END SUBROUTINE rc_get_vpd
5288
5289
5290	!-------------------------------------------------------------------
5291	!> rc_gsoil_eff: compute effective soil conductance
5292	!-------------------------------------------------------------------
5293	SUBROUTINE rc_gsoil_eff( icmp, lu, sai, ust, nwet, t, gsoil_eff )
5294
5295	!
5296	!-- Input/output variables:
5297	INTEGER(iwp), INTENT(IN) :: icmp !< component index
5298	INTEGER(iwp), INTENT(IN) :: lu !< land use type, lu = 1,..., nlu
5299	INTEGER(iwp), INTENT(IN) :: nwet !< index for wetness
5300	!< nwet = 0 -> dry; nwet = 1 -> wet; nwet = 9 -> snow
5301	!< N.B. this routine cannot be called with nwet = 9,
5302	!< nwet = 9 should be handled outside this routine.
5303	REAL(wp), INTENT(IN) :: sai !< surface area index
5304	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5305	REAL(wp), INTENT(IN) :: t !< temperature (C)
5306	REAL(wp), INTENT(OUT) :: gsoil_eff !< effective soil conductance (m/s)
5307	!
5308	!-- local variables:
5309	REAL(wp) :: rinc !< in canopy resistance (s/m)
5310	REAL(wp) :: rsoil_eff !< effective soil resistance (s/m)
5311	!
5312	!-- Soil resistance (numbers matched with lu_classes and component numbers)
5313	! grs ara crp cnf dec wat urb oth des ice sav trf wai med sem
5314	REAL(wp), PARAMETER :: rsoil(nlu_dep,ncmp) = reshape( (/ &
5315	1000., 200., 200., 200., 200., 2000., 400., 1000., 2000., 2000., 1000., 200., 2000., 200., 400., & !< O3
5316	1000., 1000., 1000., 1000., 1000., 10., 1000., 1000., 1000., 500., 1000., 1000., 10., 1000., 1000., & !< SO2
5317	1000., 1000., 1000., 1000., 1000., 2000., 1000., 1000., 1000., 2000., 1000., 1000., 2000., 1000., 1000., & !< NO2
5318	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< NO
5319	100., 100., 100., 100., 100., 10., 100., 100., 100., 1000., 100., 100., 10., 100., 100., & !< NH3
5320	-999., -999., -999., -999., -999., 2000., 1000., -999., 2000., 2000., -999., -999., 2000., -999., -999., & !< CO
5321	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< NO3
5322	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< HNO3
5323	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., & !< N2O5
5324	-999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999., -999. /),& !< H2O2
5325	(/nlu_dep,ncmp/) )
5326	!
5327	!-- For o3 so2 no2 no nh3 co no3 hno3 n2o5 h2o2
5328	REAL(wp), PARAMETER :: rsoil_wet(ncmp) = (/2000., 10. , 2000., -999., 10. , -999., -999., -999., -999., -999./)
5329	REAL(wp), PARAMETER :: rsoil_frozen(ncmp) = (/2000., 500., 2000., -999., 1000., -999., -999., -999., -999., -999./)
5330	!
5331	!-- Compute in canopy (in crop) resistance:
5332	CALL rc_rinc( lu, sai, ust, rinc )
5333	!
5334	!-- Check for missing deposition path:
5335	IF ( missing(rinc) ) THEN
5336	rsoil_eff = -9999.0_wp
5337	ELSE
5338	!
5339	!-- Frozen soil (temperature below 0):
5340	IF ( t < 0.0_wp ) THEN
5341	IF ( missing( rsoil_frozen( icmp ) ) ) THEN
5342	rsoil_eff = -9999.0_wp
5343	ELSE
5344	rsoil_eff = rsoil_frozen( icmp ) + rinc
5345	ENDIF
5346	ELSE
5347	!
5348	!-- Non-frozen soil; dry:
5349	IF ( nwet == 0 ) THEN
5350	IF ( missing( rsoil( lu, icmp ) ) ) THEN
5351	rsoil_eff = -9999.0_wp
5352	ELSE
5353	rsoil_eff = rsoil( lu, icmp ) + rinc
5354	ENDIF
5355	!
5356	!-- Non-frozen soil; wet:
5357	ELSEIF ( nwet == 1 ) THEN
5358	IF ( missing( rsoil_wet( icmp ) ) ) THEN
5359	rsoil_eff = -9999.0_wp
5360	ELSE
5361	rsoil_eff = rsoil_wet( icmp ) + rinc
5362	ENDIF
5363	ELSE
5364	message_string = 'nwet can only be 0 or 1'
5365	CALL message( 'rc_gsoil_eff', 'CM0460', 1, 2, 0, 6, 0 )
5366	ENDIF
5367	ENDIF
5368	ENDIF
5369	!
5370	!-- Compute conductance:
5371	IF ( rsoil_eff > 0.0_wp ) THEN
5372	gsoil_eff = 1.0_wp / rsoil_eff
5373	ELSE
5374	gsoil_eff = 0.0_wp
5375	ENDIF
5376
5377	END SUBROUTINE rc_gsoil_eff
5378
5379
5380	!-------------------------------------------------------------------
5381	!> rc_rinc: compute in canopy (or in crop) resistance
5382	!> van Pul and Jacobs, 1993, BLM
5383	!-------------------------------------------------------------------
5384	SUBROUTINE rc_rinc( lu, sai, ust, rinc )
5385
5386	!
5387	!-- Input/output variables:
5388	INTEGER(iwp), INTENT(IN) :: lu !< land use class, lu = 1, ..., nlu
5389
5390	REAL(wp), INTENT(IN) :: sai !< surface area index
5391	REAL(wp), INTENT(IN) :: ust !< friction velocity (m/s)
5392
5393	REAL(wp), INTENT(OUT) :: rinc !< in canopy resistance (s/m)
5394	!
5395	!-- b = empirical constant for computation of rinc (in canopy resistance) (= 14 m-1 or -999 if not applicable)
5396	!-- h = vegetation height (m) gra ara crop con dec wat urb oth des ice sav trf wai med semi
5397	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: b = (/ -999, 14, 14, 14, 14, -999, -999, -999, -999, -999, -999, 14, -999, &
5398	14, 14 /)
5399	REAL(wp), DIMENSION(nlu_dep), PARAMETER :: h = (/ -999, 1, 1, 20, 20, -999, -999, -999, -999, -999, -999, 20, -999, &
5400	1 , 1 /)
5401	!
5402	!-- Compute Rinc only for arable land, perm. crops, forest; otherwise Rinc = 0:
5403	IF ( b(lu) > 0.0_wp ) THEN
5404	! !
5405	!-- Check for u* > 0 (otherwise denominator = 0):
5406	IF ( ust > 0.0_wp ) THEN
5407	rinc = b(lu) * h(lu) * sai/ust
5408	ELSE
5409	rinc = 1000.0_wp
5410	ENDIF
5411	ELSE
5412	IF ( lu == ilu_grass .OR. lu == ilu_other ) THEN
5413	rinc = -999.0_wp !< no deposition path for grass, other, and semi-natural
5414	ELSE
5415	rinc = 0.0_wp !< no in-canopy resistance
5416	ENDIF
5417	ENDIF
5418
5419	END SUBROUTINE rc_rinc
5420
5421
5422	!-------------------------------------------------------------------
5423	!> rc_rctot: compute total canopy (or surface) resistance Rc
5424	!-------------------------------------------------------------------
5425	SUBROUTINE rc_rctot( gstom, gsoil_eff, gw, gc_tot, rc_tot )
5426
5427	!
5428	!-- Input/output variables:
5429	REAL(wp), INTENT(IN) :: gstom !< stomatal conductance (s/m)
5430	REAL(wp), INTENT(IN) :: gsoil_eff !< effective soil conductance (s/m)
5431	REAL(wp), INTENT(IN) :: gw !< external leaf conductance (s/m)
5432
5433	REAL(wp), INTENT(OUT) :: gc_tot !< total canopy conductance (m/s)
5434	REAL(wp), INTENT(OUT) :: rc_tot !< total canopy resistance Rc (s/m)
5435	!
5436	!-- Total conductance:
5437	gc_tot = gstom + gsoil_eff + gw
5438	!
5439	!-- Total resistance (note: gw can be negative, but no total emission allowed here):
5440	IF ( gc_tot <= 0.0_wp .OR. gw < 0.0_wp ) THEN
5441	rc_tot = -9999.0_wp
5442	ELSE
5443	rc_tot = 1.0_wp / gc_tot
5444	ENDIF
5445
5446	END SUBROUTINE rc_rctot
5447
5448
5449	!-------------------------------------------------------------------
5450	!> rc_comp_point_rc_eff: calculate the effective resistance Rc
5451	!> based on one or more compensation points
5452	!-------------------------------------------------------------------
5453	!> NH3rc (see depac v3.6 is based on Avero workshop Marc Sutton. p. 173.
5454	!> Sutton 1998 AE 473-480)
5455	!>
5456	!> Documentation by Ferd Sauter, 2008; see also documentation block in header of depac subroutine.
5457	!> FS 2009-01-29: variable names made consistent with DEPAC
5458	!> FS 2009-03-04: use total compensation point
5459	!>
5460	!> C: with total compensation point ! D: approximation of C
5461	!> ! with classical approach
5462	!> zr --------- Catm ! zr --------- Catm
5463	!> \| ! \|
5464	!> Ra ! Ra
5465	!> \| ! \|
5466	!> Rb ! Rb
5467	!> \| ! \|
5468	!> z0 --------- Cc ! z0 --------- Cc
5469	!> \| ! \|
5470	!> Rc ! Rc_eff
5471	!> \| ! \|
5472	!> --------- Ccomp_tot ! --------- C=0
5473	!>
5474	!>
5475	!> The effective Rc is defined such that instead of using
5476	!>
5477	!> F = -vd*[Catm - Ccomp_tot] (1)
5478	!>
5479	!> we can use the 'normal' flux formula
5480	!>
5481	!> F = -vd'*Catm, (2)
5482	!>
5483	!> with vd' = 1/(Ra + Rb + Rc') (3)
5484	!>
5485	!> and Rc' the effective Rc (rc_eff).
5486	!> (Catm - Ccomp_tot)
5487	!> vd'Catm = vd(Catm - Ccomp_tot) <=> vd' = vd* ------------------
5488	!> Catm
5489	!>
5490	!> (Catm - Ccomp_tot)
5491	!> 1/(Ra + Rb + Rc') = (1/Ra + Rb + Rc) * ------------------
5492	!> Catm
5493	!>
5494	!> Catm
5495	!> (Ra + Rb + Rc') = (Ra + Rb + Rc) * ------------------
5496	!> (Catm - Ccomp_tot)
5497	!>
5498	!> Catm
5499	!> Rc' = (Ra + Rb + Rc) * ------------------ - Ra - Rb
5500	!> (Catm - Ccomp_tot)
5501	!>
5502	!> Catm Catm
5503	!> Rc' = (Ra + Rb) [------------------ - 1 ] + Rc * ------------------
5504	!> (Catm - Ccomp_tot) (Catm - Ccomp_tot)
5505	!>
5506	!> Rc' = [(Ra + Rb)Ccomp_tot + RcCatm ] / (Catm - Ccomp_tot)
5507	!>
5508	! -------------------------------------------------------------------------------------------
5509	! SUBROUTINE rc_comp_point_rc_eff( ccomp_tot, conc_ijk_ugm3, ra, rb, rc_tot, rc_eff )
5510	!
5511	!
5512	!!-- Input/output variables:
5513	! REAL(wp), INTENT(IN) :: ccomp_tot !< total compensation point (weighed average of separate compensation points) (ug/m3)
5514	! REAL(wp), INTENT(IN) :: conc_ijk_ugm3 !< atmospheric concentration (ug/m3) above Catm
5515	! REAL(wp), INTENT(IN) :: ra !< aerodynamic resistance (s/m)
5516	! REAL(wp), INTENT(IN) :: rb !< boundary layer resistance (s/m)
5517	! REAL(wp), INTENT(IN) :: rc_tot !< total canopy resistance (s/m)
5518	!
5519	! REAL(wp), INTENT(OUT) :: rc_eff !< effective total canopy resistance (s/m)
5520	!
5521	! !
5522	!!-- Compute effective resistance:
5523	! IF ( ccomp_tot == 0.0_wp ) THEN
5524	! !
5525	!!-- trace with no compensiation point ( or compensation point equal to zero)
5526	! rc_eff = rc_tot
5527	!
5528	! ELSE IF ( ccomp_tot > 0.0_wp .AND. ( abs( conc_ijk_ugm3 - ccomp_tot ) < 1.e-8 ) ) THEN
5529	! !
5530	!!-- surface concentration (almost) equal to atmospheric concentration
5531	!!-- no exchange between surface and atmosphere, infinite RC --> vd=0
5532	! rc_eff = 9999999999.0_wp
5533	!
5534	! ELSE IF ( ccomp_tot > 0.0_wp ) THEN
5535	! !
5536	!!-- compensation point available, calculate effective resistance
5537	! rc_eff = ( ( ra + rb ) * ccomp_tot + rc_tot * conc_ijk_ugm3 ) / ( conc_ijk_ugm3 - ccomp_tot )
5538	!
5539	! ELSE
5540	! rc_eff = -999.0_wp
5541	! message_string = 'This should not be possible, check ccomp_tot'
5542	! CALL message( 'rc_comp_point_rc_eff', 'CM0461', 1, 2, 0, 6, 0 )
5543	! ENDIF
5544	!
5545	! RETURN
5546	!
5547	! END SUBROUTINE rc_comp_point_rc_eff
5548
5549
5550	!-------------------------------------------------------------------
5551	!> missing: check for data that correspond with a missing deposition path
5552	!> this data is represented by -999
5553	!-------------------------------------------------------------------
5554	LOGICAL function missing( x )
5555
5556	REAL(wp), INTENT(IN) :: x
5557
5558	!
5559	!-- bandwidth for checking (in)equalities of floats
5560	REAL(wp), PARAMETER :: eps = 1.0e-5
5561
5562	missing = (abs(x + 999.0_wp) <= eps)
5563
5564	END function missing
5565
5566
5567	ELEMENTAL FUNCTION sedimentation_velocity( rhopart, partsize, slipcor, visc ) RESULT( vs )
5568
5569	!
5570	!-- in/out
5571
5572	REAL(wp), INTENT(IN) :: rhopart !< particle density (kg/m3)
5573	REAL(wp), INTENT(IN) :: partsize !< particle size (m)
5574	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor (m)
5575	REAL(wp), INTENT(IN) :: visc !< viscosity
5576
5577	REAL(wp) :: vs
5578	!
5579	!-- acceleration of gravity:
5580	REAL(wp), PARAMETER :: grav = 9.80665 !< m/s2
5581
5582	!-- sedimentation velocity
5583	vs = rhopart * ( partsize*2.0_wp ) grav * slipcor / ( 18.0_wp * visc )
5584
5585	END FUNCTION sedimentation_velocity
5586
5587
5588	!------------------------------------------------------------------------
5589	!> Boundary-layer deposition resistance following Zhang (2001)
5590	!------------------------------------------------------------------------
5591	SUBROUTINE drydepo_aero_zhang_vd( vd, rs, vs1, partsize, slipcor, nwet, tsurf, dens1, viscos1, &
5592	luc, ftop_lu, ustar )
5593
5594	!
5595	!-- in/out
5596
5597	INTEGER(iwp), INTENT(IN) :: nwet !< 1=rain, 9=snowcover
5598	INTEGER(iwp), INTENT(IN) :: luc !< DEPAC LU
5599
5600	REAL(wp), INTENT(IN) :: vs1 !< sedimentation velocity in lowest layer
5601	REAL(wp), INTENT(IN) :: partsize !< particle diameter (m)
5602	REAL(wp), INTENT(IN) :: slipcor !< slip correction factor
5603	REAL(wp), INTENT(IN) :: tsurf !< surface temperature (K)
5604	REAL(wp), INTENT(IN) :: dens1 !< air density (kg/m3) in lowest layer
5605	REAL(wp), INTENT(IN) :: viscos1 !< air viscosity in lowest layer
5606	REAL(wp), INTENT(IN) :: ftop_lu !< atmospheric resistnace Ra
5607	REAL(wp), INTENT(IN) :: ustar !< friction velocity u*
5608
5609	REAL(wp), INTENT(OUT) :: vd !< deposition velocity (m/s)
5610	REAL(wp), INTENT(OUT) :: rs !< sedimentaion resistance (s/m)
5611	!
5612	!-- constants
5613
5614	REAL(wp), PARAMETER :: grav = 9.80665 !< acceleration of gravity (m/s2)
5615
5616	REAL(wp), PARAMETER :: beta = 2.0
5617	REAL(wp), PARAMETER :: epsilon0 = 3.0
5618	REAL(wp), PARAMETER :: kb = 1.38066e-23
5619	REAL(wp), PARAMETER :: pi = 3.141592654_wp !< pi
5620
5621	REAL(wp), PARAMETER :: alfa_lu(nlu_dep) = &
5622	(/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/)
5623	REAL(wp), PARAMETER :: gamma_lu(nlu_dep) = &
5624	(/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/)
5625	REAL(wp), PARAMETER ::A_lu(nlu_dep) = &
5626	(/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./)
5627	!
5628	!-- grass arabl crops conif decid water urba othr desr ice sav trf wai med sem
5629	!
5630	!-- local
5631	REAL(wp) :: kinvisc
5632	REAL(wp) :: diff_part
5633	REAL(wp) :: schmidt
5634	REAL(wp) :: stokes
5635	REAL(wp) :: Ebrown
5636	REAL(wp) :: Eimpac
5637	REAL(wp) :: Einterc
5638	REAL(wp) :: Reffic
5639	!
5640	!-- kinetic viscosity & diffusivity
5641	kinvisc = viscos1 / dens1 !< only needed at surface
5642
5643	diff_part = kb * tsurf * slipcor / ( 3 * pi * viscos1 * partsize )
5644	!
5645	!-- Schmidt number
5646	schmidt = kinvisc / diff_part
5647	!
5648	!-- calculate collection efficiencie E
5649	Ebrown = Schmidt**( -gamma_lu(luc) ) !< Brownian diffusion
5650	!
5651	!-- determine Stokes number, interception efficiency
5652	!-- and sticking efficiency R (1 = no rebound)
5653	IF ( luc == ilu_ice .OR. nwet==9 .OR. luc == ilu_water_sea .OR. luc == ilu_water_inland ) THEN
5654	stokes = vs1 * ustar*2 / ( grav kinvisc )
5655	Einterc = 0.0_wp
5656	Reffic = 1.0_wp
5657	ELSE IF ( luc == ilu_other .OR. luc == ilu_desert ) THEN !<tundra of desert
5658	stokes = vs1 * ustar*2 / ( grav kinvisc )
5659	Einterc = 0.0_wp
5660	Reffic = exp( -Stokes**0.5_wp )
5661	ELSE
5662	stokes = vs1 * ustar / (grav * A_lu(luc) * 1.e-3)
5663	Einterc = 0.5_wp * ( partsize / (A_lu(luc) * 1e-3 ) )**2
5664	Reffic = exp( -Stokes**0.5_wp )
5665	END IF
5666	!
5667	!-- when surface is wet all particles do not rebound:
5668	IF ( nwet==1 ) Reffic = 1.0_wp
5669	!
5670	!-- determine impaction efficiency:
5671	Eimpac = ( stokes / ( alfa_lu(luc) + stokes ) )**beta
5672	!
5673	!-- sedimentation resistance:
5674	rs = 1.0_wp / ( epsilon0 * ustar * ( Ebrown + Eimpac + Einterc ) * Reffic )
5675
5676	!-- deposition velocity according to Seinfeld and Pandis (2006; eq 19.7):
5677	!--
5678	!-- 1
5679	!-- vd = ------------------ + vs
5680	!-- Ra + Rs + RaRsvs
5681	!--
5682	!-- where: Rs = Rb (in Seinfeld and Pandis, 2006)
5683
5684	vd = 1.0_wp / ( ftop_lu + rs + ftop_lu * rs * vs1) + vs1
5685
5686
5687	END SUBROUTINE drydepo_aero_zhang_vd
5688
5689
5690	!-------------------------------------------------------------------------------------
5691	!> Compute quasi-laminar boundary layer resistance as a function of landuse and tracer
5692	!> Original EMEP formulation by (Simpson et al, 2003) is used
5693	!-------------------------------------------------------------------------------------
5694	SUBROUTINE get_rb_cell( is_water, z0h, ustar, diffusivity, rb )
5695
5696	!
5697	!-- in/out
5698
5699	LOGICAL , INTENT(IN) :: is_water
5700
5701	REAL(wp), INTENT(IN) :: z0h !< roughness length for heat
5702	REAL(wp), INTENT(IN) :: ustar !< friction velocity
5703	REAL(wp), INTENT(IN) :: diffusivity !< coefficient of diffusivity
5704
5705	REAL(wp), INTENT(OUT) :: rb !< boundary layer resistance
5706	!
5707	!-- const
5708
5709	REAL(wp), PARAMETER :: thk = 0.19e-4 !< thermal diffusivity of dry air 20 C
5710	REAL(wp), PARAMETER :: kappa_stab = 0.35 !< von Karman constant
5711	!
5712	!-- Next line is to avoid compiler warning about unused variable
5713	IF ( is_water .OR. ( z0h + kappa_stab ) > 0.0_wp ) CONTINUE
5714	!
5715	!-- Use Simpson et al. (2003)
5716	!-- @TODO: Check rb over water calculation, until then leave commented lines
5717	!-- IF ( is_water ) THEN
5718	!-- org: rb = 1.0_wp / (kappa_stabMAX(0.01_wp,ustar)) log(z0h/diffusivitykappa_stabMAX(0.01_wp,ustar))
5719	!-- rb = 1.0_wp / (kappa_stabMAX(0.1_wp,ustar)) log(z0h/diffusivitykappa_stabMAX(0.1_wp,ustar))
5720	!-- ELSE
5721	rb = 5.0_wp / MAX( 0.01_wp, ustar ) * ( thk / diffusivity )**0.67_wp
5722	!-- END IF
5723
5724	END SUBROUTINE get_rb_cell
5725
5726
5727	!-----------------------------------------------------------------
5728	!> Compute water vapor partial pressure (e_w)
5729	!> given specific humidity Q [(kg water)/(kg air)].
5730	!>
5731	!> Use that gas law for volume V with temperature T
5732	!> holds for the total mixture as well as the water part:
5733	!>
5734	!> R T / V = p_air / n_air = p_water / n_water
5735	!>
5736	!> thus:
5737	!>
5738	!> p_water = p_air n_water / n_air
5739	!>
5740	!> Use:
5741	!> n_air = m_air / xm_air
5742	!> [kg air] / [(kg air)/(mole air)]
5743	!> and:
5744	!> n_water = m_air * Q / xm_water
5745	!> [kg water] / [(kg water)/(mole water)]
5746	!> thus:
5747	!> p_water = p_air Q / (xm_water/xm_air)
5748	!------------------------------------------------------------------
5749
5750	ELEMENTAL FUNCTION watervaporpartialpressure( q, p ) RESULT( p_w )
5751
5752	!
5753	!-- in/out
5754
5755	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5756	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5757
5758	REAL(wp) :: p_w !< water vapor partial pressure [Pa]
5759	!
5760	!-- const
5761
5762	REAL(wp), PARAMETER :: eps = xm_h2o / xm_air !< mole mass ratio ~ 0.622
5763	!
5764	!-- partial pressure of water vapor:
5765	p_w = p * q / eps
5766
5767	END function watervaporpartialpressure
5768
5769
5770	!------------------------------------------------------------------
5771	!> Saturation vapor pressure.
5772	!> From (Stull 1988, eq. 7.5.2d):
5773	!>
5774	!> e_sat = p0 exp( 17.67 * (T-273.16) / (T-29.66) ) [Pa]
5775	!>
5776	!> where:
5777	!> p0 = 611.2 [Pa] : reference pressure
5778	!>
5779	!> Arguments:
5780	!> T [K] : air temperature
5781	!> Result:
5782	!> e_sat_w [Pa] : saturation vapor pressure
5783	!>
5784	!> References:
5785	!> Roland B. Stull, 1988
5786	!> An introduction to boundary layer meteorology.
5787	!-----------------------------------------------------------------
5788
5789	ELEMENTAL FUNCTION saturationvaporpressure( t ) RESULT( e_sat_w )
5790
5791	!
5792	!-- in/out
5793
5794	REAL(wp), INTENT(IN) :: t !< temperature [K]
5795
5796	REAL(wp) :: e_sat_w !< saturation vapor pressure [Pa]
5797	!
5798	!-- const
5799	REAL(wp), PARAMETER :: p0 = 611.2 !< base pressure [Pa]
5800	!
5801	!-- saturation vapor pressure:
5802	e_sat_w = p0 * exp( 17.67_wp * ( t - 273.16_wp ) / ( t - 29.66_wp ) ) !< [Pa]
5803
5804	END FUNCTION saturationvaporpressure
5805
5806
5807	!------------------------------------------------------------------------
5808	!> Relative humidity RH [%] is by definition:
5809	!>
5810	!> e_w water vapor partial pressure
5811	!> Rh = -------- * 100
5812	!> e_sat_w saturation vapor pressure
5813	!------------------------------------------------------------------------
5814
5815	ELEMENTAL FUNCTION relativehumidity_from_specifichumidity( q, t, p ) RESULT( rh )
5816
5817	!
5818	!-- in/out
5819
5820	REAL(wp), INTENT(IN) :: q !< specific humidity [(kg water)/(kg air)]
5821	REAL(wp), INTENT(IN) :: t !< temperature [K]
5822	REAL(wp), INTENT(IN) :: p !< air pressure [Pa]
5823
5824	REAL(wp) :: rh !< relative humidity [%]
5825	!
5826	!-- relative humidity:
5827	rh = watervaporpartialpressure( q, p ) / saturationvaporpressure( t ) * 100.0_wp
5828
5829	END FUNCTION relativehumidity_from_specifichumidity
5830
5831
5832	END MODULE chemistry_model_mod
5833

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