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