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source: palm/trunk/SOURCE/chem_modules.f90 @ 4829

Last change on this file since 4829 was 4828, checked in by Giersch, 4 years ago
Copyright updated to year 2021, interface pmc_sort removed to accelarate the nesting code
Property svn:keywords set to `Id`
File size: 21.9 KB

Rev	Line
[2615]	1	!> @file chem_modules.f90
[4559]	2	!--------------------------------------------------------------------------------------------------!
[2828]	3	! This file is part of the PALM model system.
[2615]	4	!
[4559]	5	! PALM is free software: you can redistribute it and/or modify it under the terms of the GNU General
	6	! Public License as published by the Free Software Foundation, either version 3 of the License, or
	7	! (at your option) any later version.
[2615]	8	!
[4559]	9	! PALM is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the
	10	! implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General
	11	! Public License for more details.
[2615]	12	!
[4559]	13	! You should have received a copy of the GNU General Public License along with PALM. If not, see
	14	! <http://www.gnu.org/licenses/>.
[2615]	15	!
[4828]	16	! Copyright 2018-2021 Leibniz Universitaet Hannover
	17	! Copyright 2018-2021 Karlsruhe Institute of Technology
	18	! Copyright 2018-2021 Freie Universitaet Berlin
[4559]	19	!--------------------------------------------------------------------------------------------------!
[2615]	20	!
	21	! Current revisions:
[2828]	22	! -----------------
[2615]	23	!
[4511]	24	!
[2615]	25	! Former revisions:
	26	! -----------------
	27	! $Id: chem_modules.f90 4828 2021-01-05 11:21:41Z suehring $
[4581]	28	! Enable output of vertical fluxes of chemical species.
	29	!
	30	! 4577 2020-06-25 09:53:58Z raasch
[4577]	31	! further re-formatting concerning Fortran parameter variables
	32	!
	33	! 4559 2020-06-11 08:51:48Z raasch
[4559]	34	! file re-formatted to follow the PALM coding standard
	35	!
	36	! 4544 2020-05-21 14:43:05Z raasch
[4544]	37	! conc_av changed from pointer to allocatable array
[4559]	38	!
[4544]	39	! 4511 2020-04-30 12:20:40Z raasch
[4511]	40	! new variables for explicit settings of lateral boundary conditions introduced
	41	!
	42	! 4481 2020-03-31 18:55:54Z maronga
[4559]	43	! added namelist flag 'emiss_read_legacy_mode' to allow concurrent functioning of new emission read
	44	! mode under development (ECC)
[4372]	45	!
[4559]	46	! 4273 2019-10-24 13:40:54Z monakurppa
	47	! Add logical switches nesting_chem and nesting_offline_chem (both .TRUE. by default)
[4372]	48	!
[4273]	49	! 4182 2019-08-22 15:20:23Z scharf
[4182]	50	! Corrected "Former revisions" section
[4559]	51	!
[4182]	52	! 4110 2019-07-22 17:05:21Z suehring
[4110]	53	! +cs_advc_flags_s
[4559]	54	!
[4110]	55	! 4109 2019-07-22 17:00:34Z suehring
[3968]	56	! - introduced namelist item chem_modules@emiss_lod as future
[4559]	57	! - replacement to chem_modules@mode_emis. Currently keeping both for backward compatibility.
	58	! chem_modules@mode_emis will be depreciated upon migration of all dependent modules (e.g., salsa)
[3968]	59	! to chem_modules@emiss_lod
	60	!
	61	! (ecc) 20190513 replaced nspec_out with n_matched_vars
[4559]	62	!
[3968]	63	! 3877 2019-04-08 19:09:16Z knoop
[3835]	64	! Formatting, clean-up, clarified/corrected comments
[4559]	65	!
[3835]	66	! 3833 2019-03-28 15:04:04Z forkel
[3833]	67	! removed USE chem_gasphase_mod
[4559]	68	!
[3833]	69	! 3827 2019-03-27 17:20:32Z forkel
[4559]	70	! some formatting and reordering (ecc)
	71	!
[3827]	72	! 3820 2019-03-27 11:53:41Z forkel
[4559]	73	! renamed do_emis to emissions_anthropogenic, removed USE statistics, variables sorted by type
[3820]	74	!
	75	! 3780 2019-03-05 11:19:45Z forkel
[3780]	76	! added cs_mech
[4559]	77	!
[3780]	78	! 3652 2019-01-07 15:29:59Z forkel
[3652]	79	! parameter chem_mechanism added (basit)
[4559]	80	!
[4182]	81	! 3282 2018-09-27 10:49:12Z basit
	82	! Initial revision
	83	!
	84	! Authors:
	85	! --------
	86	! @author Farah Kanani-Suehring
	87	! @author Basit Khan
	88	! @author Sabine Banzhaf
	89	! @author Emmanuele Russo
	90	! @author Edward C. Chan
	91	!
[4559]	92	!--------------------------------------------------------------------------------------------------!
[2615]	93	! Description:
	94	! ------------
[3636]	95	!> Definition of global PALM-4U chemistry variables
[4559]	96	!--------------------------------------------------------------------------------------------------!
[2615]	97	!
[2828]	98	MODULE chem_modules
[3085]	99
	100	USE kinds
	101
[2615]	102	IMPLICIT NONE
	103
[4577]	104	REAL, PARAMETER :: xm_air = 28.964e-3 !< air molecular weight (kg/mol)
	105	REAL, PARAMETER :: xm_C = 12.01115e-3 !< C molecular weight (kg/mol)
	106	REAL, PARAMETER :: xm_Ca = 40.07800e-3 !< Ca molecular weight (kg/mol)
	107	REAL, PARAMETER :: xm_Cd = 112.41000e-3 !< Cd molecular weight (kg/mol)
	108	REAL, PARAMETER :: xm_Cl = 35.45300e-3 !< Cl molecular weight (kg/mol)
	109	REAL, PARAMETER :: xm_dummy = 1000.0e-3 !< dummy molecular weight (kg/mol)
	110	REAL, PARAMETER :: xm_F = 18.99840e-3 !< F molecular weight (kg/mol)
	111	REAL, PARAMETER :: xm_H = 1.00790e-3 !< H molecular weight (kg/mol)
	112	REAL, PARAMETER :: xm_K = 39.09800e-3 !< K molecular weight (kg/mol)
	113	REAL, PARAMETER :: xm_Mg = 24.30500e-3 !< Mg molecular weight (kg/mol)
	114	REAL, PARAMETER :: xm_N = 14.00670e-3 !< N molecular weight (kg/mol)
	115	REAL, PARAMETER :: xm_Na = 22.98977e-3 !< Na molecular weight (kg/mol)
	116	REAL, PARAMETER :: xm_O = 15.99940e-3 !< O molecular weight (kg/mol)
	117	REAL, PARAMETER :: xm_Pb = 207.20000e-3 !< Pb molecular weight (kg/mol)
	118	REAL, PARAMETER :: xm_Pb210 = 210.00000e-3 !< Pb (210) molecular weight (kg/mol)
	119	REAL, PARAMETER :: xm_Rn222 = 222.00000e-3 !< Rn (222) molecular weight (kg/mol)
	120	REAL, PARAMETER :: xm_S = 32.06400e-3 !< S molecular weight (kg/mol)
	121	REAL, PARAMETER :: xm_CO2 = xm_C + xm_O * 2 !< CO2 molecular weight (kg/mol)
	122	REAL, PARAMETER :: xm_h2o = xm_H * 2 + xm_O !< H2O molecular weight (kg/mol)
	123	REAL, PARAMETER :: xm_HNO3 = xm_H + xm_N + xm_O * 3 !< HNO3 molecular weight (kg/mol)
	124	REAL, PARAMETER :: xm_o3 = xm_O * 3 !< O3 molecular weight (kg/mol)
	125	REAL, PARAMETER :: xm_N2O5 = xm_N * 2 + xm_O * 5 !< N2O5 molecular weight (kg/mol)
	126	REAL, PARAMETER :: xm_NH4 = xm_N + xm_H * 4 !< NH4 molecular weight (kg/mol)
	127	REAL, PARAMETER :: xm_NO3 = xm_N + xm_O * 3 !< NO3 molecular weight (kg/mol)
	128	REAL, PARAMETER :: xm_SO4 = xm_S + xm_O * 4 !< SO4 molecular weight (kg/mol)
	129
[4559]	130	CHARACTER (LEN=20) :: bc_cs_b = 'dirichlet' !< namelist parameter: surface
	131	!< boundary condition for concentration
[4511]	132	CHARACTER (LEN=20) :: bc_cs_l = 'undefined' !< left boundary condition
	133	CHARACTER (LEN=20) :: bc_cs_n = 'undefined' !< north boundary condition
	134	CHARACTER (LEN=20) :: bc_cs_r = 'undefined' !< right boundary condition
	135	CHARACTER (LEN=20) :: bc_cs_s = 'undefined' !< south boundary condition
[4559]	136	CHARACTER (LEN=20) :: bc_cs_t = 'initial_gradient' !< namelist parameter: top boudary
	137	!< condition for concentration
	138	CHARACTER (LEN=30) :: chem_mechanism = 'phstatp' !< namelist parameter: chemistry
	139	!< mechanism
	140	CHARACTER (LEN=80) :: daytype_mdh = 'workday' !< namelist parameter: type of day
	141	!< - workday, weekend, holiday
	142	CHARACTER (LEN=80) :: mode_emis = 'PARAMETERIZED' !< namelist parameter: mode of
	143	!< chemistry emissions -
	144	!< DEFAULT, EXPERT, PARAMETERIZED
[3876]	145	CHARACTER (LEN=10) :: photolysis_scheme !< 'constant',
[4559]	146	!< 'simple' (Simple parameterisation from MCM,
	147	!< Saunders et al., 2003, Atmos. Chem. Phys., 3, 161-180
	148	!< 'fastj' (Wild et al., 2000, J. Atmos. Chem., 37, 245-282)
	149	!< STILL NOT IMPLEMENTED
	150	CHARACTER (LEN=80) :: time_fac_type = 'MDH' !< namelist parameter: type of time treatment in the mode_emis
	151	!< DEFAULT - HOUR, MDH
[3876]	152
[4559]	153	CHARACTER (LEN=11), DIMENSION(99) :: cs_name = 'novalue' !< namelist parameter:
	154	!<names of species with given fluxes
	155	!< (see csflux)
	156	CHARACTER (LEN=11), DIMENSION(99) :: cs_profile_name = 'novalue' !< namelist parameter:
	157	!< tbc...???
	158	CHARACTER (LEN=11), DIMENSION(99) :: data_output_pr_cs = 'novalue' !< namelist parameter:
	159	!< tbc...???
	160	CHARACTER (LEN=11), DIMENSION(99) :: surface_csflux_name = 'novalue' !< namelist parameter:
	161	!< tbc...???
[3190]	162
[4511]	163	INTEGER(iwp) :: communicator_chem !< stores the number of the MPI communicator to be used
	164	!< for ghost layer data exchange
	165	!< 1: cyclic, 2: cyclic along x, 3: cyclic along y,
	166	!< 4: non-cyclic
	167
[4581]	168	INTEGER(iwp) :: cs_pr_count_fl_res = 0 !< counter for vertical flux profiles of chemical species (resolved-scale)
	169	INTEGER(iwp) :: cs_pr_count_fl_sgs = 0 !< counter for vertical flux profiles of chemical species (SGS)
	170	INTEGER(iwp) :: cs_pr_count_sp = 0 !< counter for chemical species profiles
[4559]	171	INTEGER(iwp) :: cs_vertical_gradient_level_ind(99,10) = -9999 !< grid index values of
	172	!< cs_vertical_gradient_level
[3968]	173	INTEGER(iwp) :: emiss_lod = -1 !< namelist parameter: chem emission LOD (same as mode_emis)
[4559]	174	!< -1 = unassigned, 0 = parameterized, 1 = default,
	175	!< 2 = pre-processed
[3835]	176	INTEGER(iwp) :: ibc_cs_b !< integer flag for bc_cs_b
	177	INTEGER(iwp) :: ibc_cs_t !< integer flag for bc_cs_t
[4559]	178	INTEGER(iwp) :: main_street_id = 0 !< namelist parameter: lower bound of main street IDs
	179	!< (OpenStreetMaps) for PARAMETERIZED mode
[4581]	180	INTEGER(iwp) :: max_pr_cs = 0 !< number of chemistry profiles in output
[4559]	181	INTEGER(iwp) :: max_street_id = 0 !< namelist parameter: upper bound of main street IDs
	182	!< (OpenStreetMaps) for PARAMETERIZED mode
	183	INTEGER(iwp) :: n_matched_vars !< number of matched emissions
	184	!< variables
	185	INTEGER(iwp) :: side_street_id = 0 !< namelist parameter: lower bound of side street IDs
	186	!< (OpenStreetMaps) for PARAMETERIZED mode
[3190]	187
[4581]	188	INTEGER(iwp), DIMENSION(99) :: cs_pr_index_sp = 0 !< index for chemical species mean profiles
	189	INTEGER(iwp), DIMENSION(99) :: cs_pr_index_fl_res = 0 !< index for chemical species sgs-flux profiles
	190	INTEGER(iwp), DIMENSION(99) :: cs_pr_index_fl_sgs = 0 !< index for chemical species resolved-scale flux profiles
	191	INTEGER(iwp), DIMENSION(99) :: hom_index_fl_res = 0 !< index of the resolved-scale flux profile with respect to the hom array
	192	INTEGER(iwp), DIMENSION(99) :: hom_index_fl_sgs = 0 !< index of the SGS flux profile with respect to the hom array
	193	INTEGER(iwp), DIMENSION(99) :: hom_index_spec = 0 !< index of the profile with respect to the hom array
	194	INTEGER(iwp), DIMENSION(:) :: match_spec_nox(1:2) !< results of matching the input and model's NOx
	195	INTEGER(iwp), DIMENSION(:) :: match_spec_pm(1:3) !< results of matching the input and model's PMs
	196	INTEGER(iwp), DIMENSION(:) :: match_spec_sox(1:2) !< results of matching the input and model's SOx!
[3835]	197
[4559]	198	INTEGER(iwp), DIMENSION(:), ALLOCATABLE :: match_spec_input !< index of input chem species
	199	!< for matching routine
	200	INTEGER(iwp), DIMENSION(:), ALLOCATABLE :: match_spec_model !< index of model chem species#
	201	!< for matching routine
	202	INTEGER(iwp), DIMENSION(:), ALLOCATABLE :: match_spec_voc_input !< index of VOC input
	203	!< components matching the model's VOCs
	204	INTEGER(iwp), DIMENSION(:), ALLOCATABLE :: match_spec_voc_model !< index of VOC model species
	205	!< matching the input VOCs comp.
	206
	207	INTEGER(iwp), DIMENSION(:,:,:), ALLOCATABLE :: cs_advc_flags_s !< flags used to degrade order of advection scheme for
[4109]	208	!< chemical species near walls and lateral boundaries
[3835]	209
[4511]	210	LOGICAL :: bc_dirichlet_cs_l = .FALSE. !< flag for indicating a dirichlet condition at
	211	!< the left boundary
	212	LOGICAL :: bc_dirichlet_cs_n = .FALSE. !< flag for indicating a dirichlet condition at
	213	!< the north boundary
	214	LOGICAL :: bc_dirichlet_cs_r = .FALSE. !< flag for indicating a dirichlet condition at
	215	!< the right boundary
	216	LOGICAL :: bc_dirichlet_cs_s = .FALSE. !< flag for indicating a dirichlet condition at
	217	!< the south boundary
	218	LOGICAL :: bc_radiation_cs_l = .FALSE. !< flag for indicating a radiation/neumann
	219	!< condition at the left boundary
	220	LOGICAL :: bc_radiation_cs_n = .FALSE. !< flag for indicating a radiation/neumann
	221	!< condition at the north boundary
	222	LOGICAL :: bc_radiation_cs_r = .FALSE. !< flag for indicating a radiation/neumann
	223	!< condition at the right boundary
	224	LOGICAL :: bc_radiation_cs_s = .FALSE. !< flag for indicating a radiation/neumann
	225	!< condition at the south boundary
[4559]	226	LOGICAL :: constant_top_csflux(99) = .TRUE. !< internal flag, set to .FALSE. if no
	227	!< top_csflux is prescribed
	228	LOGICAL :: constant_csflux(99) = .TRUE. !< internal flag, set to .FALSE. if no
	229	!< surface_csflux is prescribed
	230	LOGICAL :: call_chem_at_all_substeps = .FALSE. !< namelist parameter: ....???
	231	LOGICAL :: chem_debug0 = .FALSE. !< namelist parameter: flag for minimum print
	232	!< output
[3835]	233	LOGICAL :: chem_debug1 = .FALSE. !< namelist parameter: flag for print output
[4559]	234	LOGICAL :: chem_debug2 = .FALSE. !< namelist parameter: flag for further print
	235	!< output
	236	LOGICAL :: chem_gasphase_on = .TRUE. !< namelist parameter: flag to switch off
	237	!< chemical reactions
[3835]	238	LOGICAL :: cs_pr_namelist_found = .FALSE. !< ...???
[4559]	239	LOGICAL :: deposition_dry = .FALSE. !< namelist parameter: flag for activation of
	240	!< deposition calculation
	241	LOGICAL :: emissions_anthropogenic = .FALSE. !< namelist parameter: flag for turning on
	242	!< anthropogenic emissions
[3835]	243	LOGICAL :: emission_output_required = .TRUE. !< internal flag for requiring emission outputs
[4559]	244	LOGICAL :: emiss_read_legacy_mode = .TRUE. !< namelist parameter: flag to read emission
	245	!< data using legacy mode
[4273]	246	LOGICAL :: nesting_chem = .TRUE. !< apply self-nesting for the chemistry model
[4559]	247	LOGICAL :: nesting_offline_chem = .TRUE. !< apply offline nesting for the chemistry
	248	!< model
[3835]	249
	250	REAL(wp) :: cs_surface_initial_change(99) = 0.0_wp !< namelist parameter: ...???
	251	REAL(wp) :: cs_vertical_gradient(99,10) = 0.0_wp !< namelist parameter: ...???
	252	REAL(wp) :: cs_vertical_gradient_level(99,10) = -999999.9_wp !< namelist parameter: ...???
	253	REAL(wp) :: emiss_factor_main(99) = -9999.0_wp !< namelist parameter: ...???
	254	REAL(wp) :: emiss_factor_side(99) = -9999.0_wp !< namelist parameter: ...???
	255	REAL(wp) :: surface_csflux(99) = 0.0_wp !< namelist parameter: ...???
	256	REAL(wp) :: top_csflux(99) = 0.0_wp !< namelist parameter: ...???
	257	REAL(wp) :: wall_csflux(99,0:5) = 0.0_wp !< namelist parameter: ...???
	258
[4559]	259	REAL(wp), DIMENSION(99) :: cs_surface = 0.0_wp !< namelist parameter: chem species
	260	!< concentration at surface
	261	REAL(wp), DIMENSION(99,100) :: cs_heights = 9999999.9_wp !< namelist parameter: height levels
	262	!< for initial chem species concentrations
	263	REAL(wp), DIMENSION(99,100) :: cs_profile = 9999999.9_wp !< namelist parameter: chem species
	264	!< concentration values at cs_heights levels
[3835]	265
[4559]	266	REAL(wp), DIMENSION(:), ALLOCATABLE :: bc_cs_t_val !< vertical gradient of chemical species
	267	!< near domain top
[3835]	268	REAL(wp), DIMENSION(:), ALLOCATABLE :: css !< scaling parameter for chem species
	269
[4581]	270	REAL(wp), DIMENSION(:,:,:), ALLOCATABLE, TARGET :: sums_ws_l !< subdomain sum of vertical chemistry flux w'ch'
[3835]	271
[4581]	272	REAL(wp), DIMENSION(:,:,:,:), ALLOCATABLE :: emis_distribution !< emissions final values (main module output) ???
	273
[4559]	274	REAL(wp), DIMENSION(:,:,:,:), ALLOCATABLE, TARGET :: cs_1 !< pointer for swapping of
	275	!< timelevels for respective quantity
	276	REAL(wp), DIMENSION(:,:,:,:), ALLOCATABLE, TARGET :: cs_2 !< pointer for swapping of
	277	!< timelevels for respective quantity
	278	REAL(wp), DIMENSION(:,:,:,:), ALLOCATABLE, TARGET :: cs_3 !< pointer for swapping of
	279	!< timelevels for respective quantity
	280
[3835]	281	REAL(wp), DIMENSION(:,:,:), POINTER :: cs !< pointer: sgs chem spcs ???
	282	REAL(wp), DIMENSION(:,:,:), POINTER :: cs_p !< pointer: prognostic value of sgs chem spcs ???
	283	REAL(wp), DIMENSION(:,:,:), POINTER :: tcs_m !< pointer: to tcs array (temp)
	284
[3876]	285	!
	286	!- Define chemical variables within chem_species
	287	TYPE species_def
[4559]	288
[3876]	289	CHARACTER(LEN=15) :: name !< name of chemical species
[4559]	290	CHARACTER(LEN=15) :: unit !< unit (ppm for gases, kg m^-3
	291	!< for aerosol tracers)
	292
	293	REAL(kind=wp), ALLOCATABLE, DIMENSION(:) :: conc_pr_init !< initial profile of chemical
	294	!< species
	295
	296	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: cssws_av !< averaged fluxes of trace
	297	!< gases at surface
	298	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: flux_s_cs !< 6th-order advective flux at
	299	!< south face of grid box of chemical species (='cs')
	300	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:) :: diss_s_cs !< artificial numerical dissipation
	301	!< flux at south face of grid box of chemical species
	302
[4544]	303	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: conc_av !< averaged concentrations
[4559]	304	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: flux_l_cs !< 6th-order advective flux at
	305	!< left face of grid box of chemical species (='cs')
	306	REAL(kind=wp), ALLOCATABLE, DIMENSION(:,:,:) :: diss_l_cs !< artificial numerical dissipation
	307	!< flux at left face of grid box of chemical species
	308
	309	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc !< concentrations of trace
	310	!< gases
	311	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: conc_p !< conc at prognostic time
	312	!< level
	313	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: tconc_m !< weighted tendency of conc
	314	!< for previous sub-timestep (Runge-Kutta)
	315
[3876]	316	END TYPE species_def
	317	!
	318	!-- Define photolysis frequencies in phot_frequen
	319	TYPE photols_def
[4559]	320
[3876]	321	CHARACTER(LEN=15) :: name !< name of pgotolysis frequency
	322	CHARACTER(LEN=15) :: unit !< unit (1/s)
[4559]	323
[3876]	324	REAL(kind=wp), POINTER, DIMENSION(:,:,:) :: freq !< photolysis frequency
[4559]	325
[3876]	326	END TYPE photols_def
[3458]	327
[3876]	328
	329	TYPE(species_def), ALLOCATABLE, DIMENSION(:), TARGET :: chem_species
	330	TYPE(photols_def), ALLOCATABLE, DIMENSION(:), TARGET :: phot_frequen
	331
[2615]	332	SAVE
[3820]	333
[4577]	334	END MODULE chem_modules

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