[2933] | 1 | MODULE chem_gasphase_mod |
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[3090] | 2 | |
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[3280] | 3 | ! Mechanism: smog |
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| 4 | ! |
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[2933] | 5 | !------------------------------------------------------------------------------! |
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| 6 | ! |
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| 7 | ! ******Module chem_gasphase_mod is automatically generated by kpp4palm ****** |
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| 8 | ! |
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| 9 | ! *********Please do NOT change this Code,it will be ovewritten ********* |
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| 10 | ! |
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| 11 | !------------------------------------------------------------------------------! |
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| 12 | ! This file was created by KPP (http://people.cs.vt.edu/asandu/Software/Kpp/) |
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[3090] | 13 | ! and kpp4palm (created by Klaus Ketelsen). kpp4palm is an adapted version |
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| 14 | ! of KP4 (Jöckel,P.,Kerkweg,A.,Pozzer,A.,Sander,R.,Tost,H.,Riede, |
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| 15 | ! H.,Baumgaertner,A.,Gromov,S.,and Kern,B.,2010: Development cycle 2 of |
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| 16 | ! the Modular Earth Submodel System (MESSy2),Geosci. Model Dev.,3,717-752, |
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| 17 | ! https://doi.org/10.5194/gmd-3-717-2010). KP4 is part of the Modular Earth |
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| 18 | ! Submodel System (MESSy),which is is available under the GNU General Public |
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| 19 | ! License (GPL). |
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[2933] | 20 | ! |
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| 21 | ! KPP is free software; you can redistribute it and/or modify it under the terms |
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| 22 | ! of the General Public Licence as published by the Free Software Foundation; |
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| 23 | ! either version 2 of the License,or (at your option) any later version. |
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| 24 | ! KPP is distributed in the hope that it will be useful,but WITHOUT ANY WARRANTY; |
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| 25 | ! without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR |
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| 26 | ! PURPOSE. See the GNU General Public Licence for more details. |
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| 27 | ! |
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| 28 | !------------------------------------------------------------------------------! |
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| 29 | ! This file is part of the PALM model system. |
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| 30 | ! |
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| 31 | ! PALM is free software: you can redistribute it and/or modify it under the |
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| 32 | ! terms of the GNU General Public License as published by the Free Software |
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| 33 | ! Foundation,either version 3 of the License,or (at your option) any later |
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| 34 | ! version. |
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| 35 | ! |
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| 36 | ! PALM is distributed in the hope that it will be useful,but WITHOUT ANY |
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| 37 | ! WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR |
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| 38 | ! A PARTICULAR PURPOSE. See the GNU General Public License for more details. |
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| 39 | ! |
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| 40 | ! You should have received a copy of the GNU General Public License along with |
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| 41 | ! PALM. If not,see <http://www.gnu.org/licenses/>. |
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| 42 | ! |
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| 43 | ! Copyright 1997-2018 Leibniz Universitaet Hannover |
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| 44 | !--------------------------------------------------------------------------------! |
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| 45 | ! |
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| 46 | ! Current revisions: |
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| 47 | ! ------------------ |
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| 48 | ! |
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| 49 | ! |
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| 50 | ! Former revisions: |
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| 51 | ! ----------------- |
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| 52 | ! $Id: module_header 2460 2017-09-13 14:47:48Z forkel $ |
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[3487] | 53 | ! forkel June 2018: qvap,fakt added |
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| 54 | ! forkel June 2018: reset case in Initialize,Integrate,Update_rconst |
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| 55 | ! |
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| 56 | ! |
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| 57 | ! 2460 2017-09-13 14:47:48Z forkel |
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[2933] | 58 | ! |
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[3228] | 59 | ! forkel Sept. 2017: Variables for photolyis added |
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[2933] | 60 | ! |
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[3228] | 61 | ! |
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[2933] | 62 | ! Nov. 2016: Intial version (Klaus Ketelsen) |
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| 63 | ! |
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| 64 | !------------------------------------------------------------------------------! |
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| 65 | ! |
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| 66 | |
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| 67 | |
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| 68 | ! Set kpp Double Precision to PALM Default Precision |
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| 69 | |
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| 70 | USE kinds, ONLY: dp=>wp |
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| 71 | |
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[3090] | 72 | USE pegrid, ONLY: myid, threads_per_task |
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[2933] | 73 | |
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| 74 | IMPLICIT NONE |
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| 75 | PRIVATE |
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[3090] | 76 | !SAVE ! note: occurs again in automatically generated code ... |
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[2933] | 77 | |
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| 78 | ! PUBLIC :: IERR_NAMES |
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| 79 | |
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| 80 | ! PUBLIC :: SPC_NAMES,EQN_NAMES,EQN_TAGS,REQ_HET,REQ_AEROSOL,REQ_PHOTRAT & |
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| 81 | ! ,REQ_MCFCT,IP_MAX,jname |
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| 82 | |
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[3090] | 83 | PUBLIC :: eqn_names, phot_names, spc_names |
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[2933] | 84 | PUBLIC :: nmaxfixsteps |
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[3090] | 85 | PUBLIC :: atol, rtol |
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| 86 | PUBLIC :: nspec, nreact |
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[2933] | 87 | PUBLIC :: temp |
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[3090] | 88 | PUBLIC :: qvap |
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| 89 | PUBLIC :: fakt |
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[2933] | 90 | PUBLIC :: phot |
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| 91 | PUBLIC :: rconst |
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| 92 | PUBLIC :: nvar |
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| 93 | PUBLIC :: nphot |
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[3260] | 94 | PUBLIC :: vl_dim ! PUBLIC to ebable other MODULEs to distiguish between scalar and vec |
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[2933] | 95 | |
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[3090] | 96 | PUBLIC :: initialize, integrate, update_rconst |
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[2933] | 97 | PUBLIC :: chem_gasphase_integrate |
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| 98 | PUBLIC :: initialize_kpp_ctrl |
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| 99 | |
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| 100 | ! END OF MODULE HEADER TEMPLATE |
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| 101 | |
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| 102 | ! Variables used for vector mode |
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| 103 | |
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[3249] | 104 | LOGICAL, PARAMETER :: l_vector = .FALSE. |
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| 105 | INTEGER, PARAMETER :: i_lu_di = 2 |
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| 106 | INTEGER, PARAMETER :: vl_dim = 1 |
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[2933] | 107 | INTEGER :: vl |
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| 108 | |
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| 109 | INTEGER :: vl_glo |
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[3090] | 110 | INTEGER :: is, ie |
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[2933] | 111 | |
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[3090] | 112 | |
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| 113 | INTEGER, DIMENSION(vl_dim) :: kacc, krej |
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[2933] | 114 | INTEGER, DIMENSION(vl_dim) :: ierrv |
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[3090] | 115 | LOGICAL :: data_loaded = .FALSE. |
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[2933] | 116 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 117 | ! |
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| 118 | ! Parameter Module File |
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| 119 | ! |
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| 120 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
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| 121 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
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| 122 | ! KPP is distributed under GPL,the general public licence |
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| 123 | ! (http://www.gnu.org/copyleft/gpl.html) |
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| 124 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
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| 125 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
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| 126 | ! With important contributions from: |
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| 127 | ! M. Damian,Villanova University,USA |
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| 128 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
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| 129 | ! |
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| 130 | ! File : chem_gasphase_mod_Parameters.f90 |
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[3280] | 131 | ! Time : Tue Sep 25 18:35:20 2018 |
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| 132 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
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[2933] | 133 | ! Equation file : chem_gasphase_mod.kpp |
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| 134 | ! Output root filename : chem_gasphase_mod |
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| 135 | ! |
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| 136 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 137 | |
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| 138 | |
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| 139 | |
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| 140 | |
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| 141 | |
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| 142 | |
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| 143 | ! NSPEC - Number of chemical species |
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[3090] | 144 | INTEGER, PARAMETER :: nspec = 16 |
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[2933] | 145 | ! NVAR - Number of Variable species |
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[3090] | 146 | INTEGER, PARAMETER :: nvar = 13 |
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[2933] | 147 | ! NVARACT - Number of Active species |
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[3090] | 148 | INTEGER, PARAMETER :: nvaract = 11 |
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[2933] | 149 | ! NFIX - Number of Fixed species |
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[3090] | 150 | INTEGER, PARAMETER :: nfix = 3 |
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[2933] | 151 | ! NREACT - Number of reactions |
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[3090] | 152 | INTEGER, PARAMETER :: nreact = 12 |
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[2933] | 153 | ! NVARST - Starting of variables in conc. vect. |
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[3090] | 154 | INTEGER, PARAMETER :: nvarst = 1 |
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[2933] | 155 | ! NFIXST - Starting of fixed in conc. vect. |
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[3090] | 156 | INTEGER, PARAMETER :: nfixst = 14 |
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[2933] | 157 | ! NONZERO - Number of nonzero entries in Jacobian |
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[3090] | 158 | INTEGER, PARAMETER :: nonzero = 55 |
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[2933] | 159 | ! LU_NONZERO - Number of nonzero entries in LU factoriz. of Jacobian |
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[3090] | 160 | INTEGER, PARAMETER :: lu_nonzero = 61 |
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[2933] | 161 | ! CNVAR - (NVAR+1) Number of elements in compressed row format |
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[3090] | 162 | INTEGER, PARAMETER :: cnvar = 14 |
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[2933] | 163 | ! CNEQN - (NREACT+1) Number stoicm elements in compressed col format |
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[3090] | 164 | INTEGER, PARAMETER :: cneqn = 13 |
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[2933] | 165 | ! NHESS - Length of Sparse Hessian |
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[3090] | 166 | INTEGER, PARAMETER :: nhess = 28 |
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[2933] | 167 | ! NMASS - Number of atoms to check mass balance |
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[3090] | 168 | INTEGER, PARAMETER :: nmass = 1 |
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[2933] | 169 | |
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| 170 | ! Index declaration for variable species in C and VAR |
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| 171 | ! VAR(ind_spc) = C(ind_spc) |
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| 172 | |
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[3090] | 173 | INTEGER, PARAMETER, PUBLIC :: ind_hno3 = 1 |
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| 174 | INTEGER, PARAMETER, PUBLIC :: ind_co = 2 |
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| 175 | INTEGER, PARAMETER, PUBLIC :: ind_o = 3 |
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| 176 | INTEGER, PARAMETER, PUBLIC :: ind_rh = 4 |
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| 177 | INTEGER, PARAMETER, PUBLIC :: ind_rcoo2no2 = 5 |
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| 178 | INTEGER, PARAMETER, PUBLIC :: ind_o3 = 6 |
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| 179 | INTEGER, PARAMETER, PUBLIC :: ind_ho2 = 7 |
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| 180 | INTEGER, PARAMETER, PUBLIC :: ind_rcoo2 = 8 |
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| 181 | INTEGER, PARAMETER, PUBLIC :: ind_rcho = 9 |
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| 182 | INTEGER, PARAMETER, PUBLIC :: ind_ro2 = 10 |
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| 183 | INTEGER, PARAMETER, PUBLIC :: ind_oh = 11 |
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| 184 | INTEGER, PARAMETER, PUBLIC :: ind_no = 12 |
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| 185 | INTEGER, PARAMETER, PUBLIC :: ind_no2 = 13 |
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[2933] | 186 | |
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| 187 | ! Index declaration for fixed species in C |
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| 188 | ! C(ind_spc) |
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| 189 | |
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[3090] | 190 | INTEGER, PARAMETER, PUBLIC :: ind_h2o = 14 |
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| 191 | INTEGER, PARAMETER, PUBLIC :: ind_o2 = 15 |
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| 192 | INTEGER, PARAMETER, PUBLIC :: ind_co2 = 16 |
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[2933] | 193 | |
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| 194 | ! Index declaration for fixed species in FIX |
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| 195 | ! FIX(indf_spc) = C(ind_spc) = C(NVAR+indf_spc) |
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| 196 | |
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[3090] | 197 | INTEGER, PARAMETER :: indf_h2o = 1 |
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| 198 | INTEGER, PARAMETER :: indf_o2 = 2 |
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| 199 | INTEGER, PARAMETER :: indf_co2 = 3 |
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[2933] | 200 | |
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| 201 | ! NJVRP - Length of sparse Jacobian JVRP |
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[3090] | 202 | INTEGER, PARAMETER :: njvrp = 20 |
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[2933] | 203 | |
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| 204 | ! NSTOICM - Length of Sparse Stoichiometric Matrix |
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[3090] | 205 | INTEGER, PARAMETER :: nstoicm = 40 |
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[2933] | 206 | |
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| 207 | |
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| 208 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 209 | ! |
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| 210 | ! Global Data Module File |
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| 211 | ! |
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| 212 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
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| 213 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
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| 214 | ! KPP is distributed under GPL,the general public licence |
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| 215 | ! (http://www.gnu.org/copyleft/gpl.html) |
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| 216 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
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| 217 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
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| 218 | ! With important contributions from: |
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| 219 | ! M. Damian,Villanova University,USA |
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| 220 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
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| 221 | ! |
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| 222 | ! File : chem_gasphase_mod_Global.f90 |
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[3280] | 223 | ! Time : Tue Sep 25 18:35:20 2018 |
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| 224 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
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[2933] | 225 | ! Equation file : chem_gasphase_mod.kpp |
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| 226 | ! Output root filename : chem_gasphase_mod |
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| 227 | ! |
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| 228 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 229 | |
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| 230 | |
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| 231 | |
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| 232 | |
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| 233 | |
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| 234 | |
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| 235 | ! Declaration of global variables |
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| 236 | |
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| 237 | ! C - Concentration of all species |
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| 238 | REAL(kind=dp):: c(nspec) |
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| 239 | ! VAR - Concentrations of variable species (global) |
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| 240 | REAL(kind=dp):: var(nvar) |
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| 241 | ! FIX - Concentrations of fixed species (global) |
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| 242 | REAL(kind=dp):: fix(nfix) |
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| 243 | ! VAR,FIX are chunks of array C |
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[3090] | 244 | EQUIVALENCE( c(1), var(1)) |
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| 245 | EQUIVALENCE( c(14), fix(1)) |
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[2933] | 246 | ! RCONST - Rate constants (global) |
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| 247 | REAL(kind=dp):: rconst(nreact) |
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| 248 | ! TIME - Current integration time |
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| 249 | REAL(kind=dp):: time |
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| 250 | ! TEMP - Temperature |
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[3260] | 251 | REAL(kind=dp):: temp |
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[2933] | 252 | ! TSTART - Integration start time |
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| 253 | REAL(kind=dp):: tstart |
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| 254 | ! ATOL - Absolute tolerance |
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| 255 | REAL(kind=dp):: atol(nvar) |
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| 256 | ! RTOL - Relative tolerance |
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| 257 | REAL(kind=dp):: rtol(nvar) |
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| 258 | ! STEPMIN - Lower bound for integration step |
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| 259 | REAL(kind=dp):: stepmin |
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| 260 | ! CFACTOR - Conversion factor for concentration units |
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| 261 | REAL(kind=dp):: cfactor |
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| 262 | |
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| 263 | ! INLINED global variable declarations |
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| 264 | |
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[3249] | 265 | ! QVAP - Water vapor |
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[3260] | 266 | REAL(kind=dp):: qvap |
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[3090] | 267 | ! FAKT - Conversion factor |
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[3260] | 268 | REAL(kind=dp):: fakt |
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[3090] | 269 | |
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[2933] | 270 | |
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| 271 | ! INLINED global variable declarations |
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| 272 | |
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| 273 | |
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| 274 | |
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| 275 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 276 | ! |
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| 277 | ! Sparse Jacobian Data Structures File |
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| 278 | ! |
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| 279 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
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| 280 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
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| 281 | ! KPP is distributed under GPL,the general public licence |
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| 282 | ! (http://www.gnu.org/copyleft/gpl.html) |
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| 283 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
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| 284 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
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| 285 | ! With important contributions from: |
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| 286 | ! M. Damian,Villanova University,USA |
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| 287 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
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| 288 | ! |
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| 289 | ! File : chem_gasphase_mod_JacobianSP.f90 |
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[3280] | 290 | ! Time : Tue Sep 25 18:35:20 2018 |
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| 291 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
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[2933] | 292 | ! Equation file : chem_gasphase_mod.kpp |
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| 293 | ! Output root filename : chem_gasphase_mod |
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| 294 | ! |
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| 295 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 296 | |
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| 297 | |
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| 298 | |
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| 299 | |
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| 300 | |
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| 301 | |
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| 302 | ! Sparse Jacobian Data |
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| 303 | |
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| 304 | |
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[3090] | 305 | INTEGER, PARAMETER, DIMENSION(61):: lu_irow = (/ & |
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| 306 | 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, & |
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| 307 | 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, & |
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| 308 | 8, 8, 9, 9, 9, 9, 10, 10, 10, 10, 10, 10, & |
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| 309 | 10, 11, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, & |
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| 310 | 12, 12, 12, 12, 13, 13, 13, 13, 13, 13, 13, 13, & |
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[2933] | 311 | 13 /) |
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| 312 | |
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[3090] | 313 | INTEGER, PARAMETER, DIMENSION(61):: lu_icol = (/ & |
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| 314 | 1, 11, 13, 2, 9, 3, 13, 4, 11, 5, 8, 13, & |
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| 315 | 3, 6, 12, 13, 7, 9, 10, 12, 5, 8, 9, 11, & |
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| 316 | 12, 13, 9, 10, 11, 12, 4, 8, 9, 10, 11, 12, & |
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| 317 | 13, 4, 7, 9, 10, 11, 12, 13, 6, 7, 8, 9, & |
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| 318 | 10, 11, 12, 13, 5, 6, 7, 8, 9, 10, 11, 12, & |
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[2933] | 319 | 13 /) |
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| 320 | |
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[3090] | 321 | INTEGER, PARAMETER, DIMENSION(14):: lu_crow = (/ & |
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| 322 | 1, 4, 6, 8, 10, 13, 17, 21, 27, 31, 38, 45, & |
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| 323 | 53, 62 /) |
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[2933] | 324 | |
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[3090] | 325 | INTEGER, PARAMETER, DIMENSION(14):: lu_diag = (/ & |
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| 326 | 1, 4, 6, 8, 10, 14, 17, 22, 27, 34, 42, 51, & |
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| 327 | 61, 62 /) |
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[2933] | 328 | |
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| 329 | |
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| 330 | |
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| 331 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 332 | ! |
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| 333 | ! Utility Data Module File |
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| 334 | ! |
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| 335 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
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| 336 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
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| 337 | ! KPP is distributed under GPL,the general public licence |
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| 338 | ! (http://www.gnu.org/copyleft/gpl.html) |
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| 339 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
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| 340 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
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| 341 | ! With important contributions from: |
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| 342 | ! M. Damian,Villanova University,USA |
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| 343 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
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| 344 | ! |
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| 345 | ! File : chem_gasphase_mod_Monitor.f90 |
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[3280] | 346 | ! Time : Tue Sep 25 18:35:20 2018 |
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| 347 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
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[2933] | 348 | ! Equation file : chem_gasphase_mod.kpp |
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| 349 | ! Output root filename : chem_gasphase_mod |
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| 350 | ! |
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| 351 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 352 | |
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| 353 | |
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| 354 | |
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| 355 | |
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| 356 | |
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[3090] | 357 | CHARACTER(len=15), PARAMETER, DIMENSION(16):: spc_names = (/ & |
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[2933] | 358 | 'HNO3 ','CO ','O ',& |
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| 359 | 'RH ','RCOO2NO2 ','O3 ',& |
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| 360 | 'HO2 ','RCOO2 ','RCHO ',& |
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| 361 | 'RO2 ','OH ','NO ',& |
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| 362 | 'NO2 ','H2O ','O2 ',& |
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| 363 | 'CO2 ' /) |
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| 364 | |
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[3090] | 365 | CHARACTER(len=100), PARAMETER, DIMENSION(12):: eqn_names = (/ & |
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[2933] | 366 | ' NO2 --> O + NO ',& |
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| 367 | ' O + O2 --> O3 ',& |
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| 368 | ' O3 + NO --> NO2 + O2 ',& |
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| 369 | ' RH + OH --> RO2 + H2O ',& |
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| 370 | ' RCHO + OH --> RCOO2 + H2O ',& |
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| 371 | ' RCHO --> CO + HO2 + RO2 ',& |
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| 372 | ' HO2 + NO --> OH + NO2 ',& |
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| 373 | ' RO2 + NO --> HO2 + RCHO + NO2 ',& |
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| 374 | ' RCOO2 + NO --> RO2 + NO2 + CO2 ',& |
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| 375 | ' OH + NO2 --> HNO3 ',& |
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| 376 | 'RCOO2 + NO2 --> RCOO2NO2 ',& |
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| 377 | ' RCOO2NO2 --> RCOO2 + NO2 ' /) |
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| 378 | |
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| 379 | ! INLINED global variables |
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| 380 | |
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| 381 | ! inline f90_data: declaration of global variables for photolysis |
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| 382 | ! REAL(kind=dp):: phot(nphot)must eventually be moved to global later for |
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[3090] | 383 | INTEGER, PARAMETER :: nphot = 2 |
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[2933] | 384 | ! phot photolysis frequencies |
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| 385 | REAL(kind=dp):: phot(nphot) |
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| 386 | |
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[3090] | 387 | INTEGER, PARAMETER, PUBLIC :: j_no2 = 1 |
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| 388 | INTEGER, PARAMETER, PUBLIC :: j_rcho = 2 |
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[2933] | 389 | |
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[3090] | 390 | CHARACTER(len=15), PARAMETER, DIMENSION(nphot):: phot_names = (/ & |
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[2933] | 391 | 'J_NO2 ','J_RCHO '/) |
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| 392 | |
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| 393 | ! End INLINED global variables |
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| 394 | |
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| 395 | |
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| 396 | ! Automatic generated PUBLIC Statements for ip_ and ihs_ variables |
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| 397 | |
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| 398 | ! Automatic generated PUBLIC Statements for ip_ and ihs_ variables |
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| 399 | |
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| 400 | ! Automatic generated PUBLIC Statements for ip_ and ihs_ variables |
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| 401 | |
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| 402 | ! Automatic generated PUBLIC Statements for ip_ and ihs_ variables |
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| 403 | |
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| 404 | |
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| 405 | ! variable definations from individual module headers |
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| 406 | |
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| 407 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 408 | ! |
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| 409 | ! Initialization File |
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| 410 | ! |
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| 411 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
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| 412 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
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| 413 | ! KPP is distributed under GPL,the general public licence |
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| 414 | ! (http://www.gnu.org/copyleft/gpl.html) |
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| 415 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
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| 416 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
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| 417 | ! With important contributions from: |
---|
| 418 | ! M. Damian,Villanova University,USA |
---|
| 419 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
---|
| 420 | ! |
---|
| 421 | ! File : chem_gasphase_mod_Initialize.f90 |
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[3280] | 422 | ! Time : Tue Sep 25 18:35:20 2018 |
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| 423 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
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[2933] | 424 | ! Equation file : chem_gasphase_mod.kpp |
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| 425 | ! Output root filename : chem_gasphase_mod |
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| 426 | ! |
---|
| 427 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 428 | |
---|
| 429 | |
---|
| 430 | |
---|
| 431 | |
---|
| 432 | |
---|
| 433 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 434 | ! |
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| 435 | ! Numerical Integrator (Time-Stepping) File |
---|
| 436 | ! |
---|
| 437 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
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| 438 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
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| 439 | ! KPP is distributed under GPL,the general public licence |
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| 440 | ! (http://www.gnu.org/copyleft/gpl.html) |
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| 441 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
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| 442 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
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| 443 | ! With important contributions from: |
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| 444 | ! M. Damian,Villanova University,USA |
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| 445 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
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| 446 | ! |
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| 447 | ! File : chem_gasphase_mod_Integrator.f90 |
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[3280] | 448 | ! Time : Tue Sep 25 18:35:20 2018 |
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| 449 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
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[2933] | 450 | ! Equation file : chem_gasphase_mod.kpp |
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| 451 | ! Output root filename : chem_gasphase_mod |
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| 452 | ! |
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| 453 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 454 | |
---|
| 455 | |
---|
| 456 | |
---|
| 457 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 458 | ! |
---|
| 459 | ! INTEGRATE - Integrator routine |
---|
| 460 | ! Arguments : |
---|
| 461 | ! TIN - Start Time for Integration |
---|
| 462 | ! TOUT - End Time for Integration |
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| 463 | ! |
---|
| 464 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
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| 465 | |
---|
| 466 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~! |
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| 467 | ! Rosenbrock - Implementation of several Rosenbrock methods: ! |
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| 468 | ! *Ros2 ! |
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| 469 | ! *Ros3 ! |
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| 470 | ! *Ros4 ! |
---|
| 471 | ! *Rodas3 ! |
---|
| 472 | ! *Rodas4 ! |
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| 473 | ! By default the code employs the KPP sparse linear algebra routines ! |
---|
| 474 | ! Compile with -DFULL_ALGEBRA to use full linear algebra (LAPACK) ! |
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| 475 | ! ! |
---|
| 476 | ! (C) Adrian Sandu,August 2004 ! |
---|
| 477 | ! Virginia Polytechnic Institute and State University ! |
---|
| 478 | ! Contact: sandu@cs.vt.edu ! |
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| 479 | ! Revised by Philipp Miehe and Adrian Sandu,May 2006 ! ! |
---|
| 480 | ! This implementation is part of KPP - the Kinetic PreProcessor ! |
---|
| 481 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~! |
---|
| 482 | |
---|
| 483 | |
---|
| 484 | SAVE |
---|
| 485 | |
---|
| 486 | !~~~> statistics on the work performed by the rosenbrock method |
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[3090] | 487 | INTEGER, PARAMETER :: nfun=1, njac=2, nstp=3, nacc=4, & |
---|
| 488 | nrej=5, ndec=6, nsol=7, nsng=8, & |
---|
| 489 | ntexit=1, nhexit=2, nhnew = 3 |
---|
[2933] | 490 | |
---|
| 491 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 492 | ! |
---|
| 493 | ! Linear Algebra Data and Routines File |
---|
| 494 | ! |
---|
| 495 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
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| 496 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
---|
| 497 | ! KPP is distributed under GPL,the general public licence |
---|
| 498 | ! (http://www.gnu.org/copyleft/gpl.html) |
---|
| 499 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
---|
| 500 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
---|
| 501 | ! With important contributions from: |
---|
| 502 | ! M. Damian,Villanova University,USA |
---|
| 503 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
---|
| 504 | ! |
---|
| 505 | ! File : chem_gasphase_mod_LinearAlgebra.f90 |
---|
[3280] | 506 | ! Time : Tue Sep 25 18:35:20 2018 |
---|
| 507 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
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[2933] | 508 | ! Equation file : chem_gasphase_mod.kpp |
---|
| 509 | ! Output root filename : chem_gasphase_mod |
---|
| 510 | ! |
---|
| 511 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 512 | |
---|
| 513 | |
---|
| 514 | |
---|
| 515 | |
---|
| 516 | |
---|
| 517 | |
---|
| 518 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 519 | ! |
---|
| 520 | ! The ODE Jacobian of Chemical Model File |
---|
| 521 | ! |
---|
| 522 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
---|
| 523 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
---|
| 524 | ! KPP is distributed under GPL,the general public licence |
---|
| 525 | ! (http://www.gnu.org/copyleft/gpl.html) |
---|
| 526 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
---|
| 527 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
---|
| 528 | ! With important contributions from: |
---|
| 529 | ! M. Damian,Villanova University,USA |
---|
| 530 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
---|
| 531 | ! |
---|
| 532 | ! File : chem_gasphase_mod_Jacobian.f90 |
---|
[3280] | 533 | ! Time : Tue Sep 25 18:35:20 2018 |
---|
| 534 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
---|
[2933] | 535 | ! Equation file : chem_gasphase_mod.kpp |
---|
| 536 | ! Output root filename : chem_gasphase_mod |
---|
| 537 | ! |
---|
| 538 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 539 | |
---|
| 540 | |
---|
| 541 | |
---|
| 542 | |
---|
| 543 | |
---|
| 544 | |
---|
| 545 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 546 | ! |
---|
| 547 | ! The ODE Function of Chemical Model File |
---|
| 548 | ! |
---|
| 549 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
---|
| 550 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
---|
| 551 | ! KPP is distributed under GPL,the general public licence |
---|
| 552 | ! (http://www.gnu.org/copyleft/gpl.html) |
---|
| 553 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
---|
| 554 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
---|
| 555 | ! With important contributions from: |
---|
| 556 | ! M. Damian,Villanova University,USA |
---|
| 557 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
---|
| 558 | ! |
---|
| 559 | ! File : chem_gasphase_mod_Function.f90 |
---|
[3280] | 560 | ! Time : Tue Sep 25 18:35:20 2018 |
---|
| 561 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
---|
[2933] | 562 | ! Equation file : chem_gasphase_mod.kpp |
---|
| 563 | ! Output root filename : chem_gasphase_mod |
---|
| 564 | ! |
---|
| 565 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 566 | |
---|
| 567 | |
---|
| 568 | |
---|
| 569 | |
---|
| 570 | |
---|
| 571 | ! A - Rate for each equation |
---|
| 572 | REAL(kind=dp):: a(nreact) |
---|
| 573 | |
---|
| 574 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 575 | ! |
---|
| 576 | ! The Reaction Rates File |
---|
| 577 | ! |
---|
| 578 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
---|
| 579 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
---|
| 580 | ! KPP is distributed under GPL,the general public licence |
---|
| 581 | ! (http://www.gnu.org/copyleft/gpl.html) |
---|
| 582 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
---|
| 583 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
---|
| 584 | ! With important contributions from: |
---|
| 585 | ! M. Damian,Villanova University,USA |
---|
| 586 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
---|
| 587 | ! |
---|
| 588 | ! File : chem_gasphase_mod_Rates.f90 |
---|
[3280] | 589 | ! Time : Tue Sep 25 18:35:20 2018 |
---|
| 590 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
---|
[2933] | 591 | ! Equation file : chem_gasphase_mod.kpp |
---|
| 592 | ! Output root filename : chem_gasphase_mod |
---|
| 593 | ! |
---|
| 594 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 595 | |
---|
| 596 | |
---|
| 597 | |
---|
| 598 | |
---|
| 599 | |
---|
| 600 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 601 | ! |
---|
| 602 | ! Auxiliary Routines File |
---|
| 603 | ! |
---|
| 604 | ! Generated by KPP-2.2.3 symbolic chemistry Kinetics PreProcessor |
---|
| 605 | ! (http://www.cs.vt.edu/~asandu/Software/KPP) |
---|
| 606 | ! KPP is distributed under GPL,the general public licence |
---|
| 607 | ! (http://www.gnu.org/copyleft/gpl.html) |
---|
| 608 | ! (C) 1995-1997,V. Damian & A. Sandu,CGRER,Univ. Iowa |
---|
| 609 | ! (C) 1997-2005,A. Sandu,Michigan Tech,Virginia Tech |
---|
| 610 | ! With important contributions from: |
---|
| 611 | ! M. Damian,Villanova University,USA |
---|
| 612 | ! R. Sander,Max-Planck Institute for Chemistry,Mainz,Germany |
---|
| 613 | ! |
---|
| 614 | ! File : chem_gasphase_mod_Util.f90 |
---|
[3280] | 615 | ! Time : Tue Sep 25 18:35:20 2018 |
---|
| 616 | ! Working directory : /home/forkel-r/palmstuff/work/chemistry20180925/UTIL/chemistry/gasphase_preproc/tmp_kpp4palm |
---|
[2933] | 617 | ! Equation file : chem_gasphase_mod.kpp |
---|
| 618 | ! Output root filename : chem_gasphase_mod |
---|
| 619 | ! |
---|
| 620 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 621 | |
---|
| 622 | |
---|
| 623 | |
---|
| 624 | |
---|
| 625 | |
---|
| 626 | |
---|
| 627 | ! header MODULE initialize_kpp_ctrl_template |
---|
| 628 | |
---|
| 629 | ! notes: |
---|
[3090] | 630 | ! - l_vector is automatically defined by kp4 |
---|
| 631 | ! - vl_dim is automatically defined by kp4 |
---|
| 632 | ! - i_lu_di is automatically defined by kp4 |
---|
| 633 | ! - wanted is automatically defined by xmecca |
---|
| 634 | ! - icntrl rcntrl are automatically defined by kpp |
---|
| 635 | ! - "USE messy_main_tools" is in MODULE_header of messy_mecca_kpp.f90 |
---|
| 636 | ! - SAVE will be automatically added by kp4 |
---|
[2933] | 637 | |
---|
| 638 | !SAVE |
---|
| 639 | |
---|
| 640 | ! for fixed time step control |
---|
| 641 | ! ... max. number of fixed time steps (sum must be 1) |
---|
[3090] | 642 | INTEGER, PARAMETER :: nmaxfixsteps = 50 |
---|
[2933] | 643 | ! ... switch for fixed time stepping |
---|
[3090] | 644 | LOGICAL, PUBLIC :: l_fixed_step = .FALSE. |
---|
| 645 | INTEGER, PUBLIC :: nfsteps = 1 |
---|
[2933] | 646 | ! ... number of kpp control PARAMETERs |
---|
[3090] | 647 | INTEGER, PARAMETER, PUBLIC :: nkppctrl = 20 |
---|
[2933] | 648 | ! |
---|
[3090] | 649 | INTEGER, DIMENSION(nkppctrl), PUBLIC :: icntrl = 0 |
---|
| 650 | REAL(dp), DIMENSION(nkppctrl), PUBLIC :: rcntrl = 0.0_dp |
---|
| 651 | REAL(dp), DIMENSION(nmaxfixsteps), PUBLIC :: t_steps = 0.0_dp |
---|
[2933] | 652 | |
---|
| 653 | ! END header MODULE initialize_kpp_ctrl_template |
---|
| 654 | |
---|
| 655 | |
---|
| 656 | ! Interface Block |
---|
| 657 | |
---|
| 658 | INTERFACE initialize |
---|
| 659 | MODULE PROCEDURE initialize |
---|
| 660 | END INTERFACE initialize |
---|
| 661 | |
---|
| 662 | INTERFACE integrate |
---|
| 663 | MODULE PROCEDURE integrate |
---|
| 664 | END INTERFACE integrate |
---|
| 665 | |
---|
| 666 | INTERFACE fun |
---|
| 667 | MODULE PROCEDURE fun |
---|
| 668 | END INTERFACE fun |
---|
| 669 | |
---|
| 670 | INTERFACE kppsolve |
---|
| 671 | MODULE PROCEDURE kppsolve |
---|
| 672 | END INTERFACE kppsolve |
---|
| 673 | |
---|
| 674 | INTERFACE jac_sp |
---|
| 675 | MODULE PROCEDURE jac_sp |
---|
| 676 | END INTERFACE jac_sp |
---|
| 677 | |
---|
| 678 | INTERFACE k_arr |
---|
| 679 | MODULE PROCEDURE k_arr |
---|
| 680 | END INTERFACE k_arr |
---|
| 681 | |
---|
| 682 | INTERFACE update_rconst |
---|
| 683 | MODULE PROCEDURE update_rconst |
---|
| 684 | END INTERFACE update_rconst |
---|
| 685 | |
---|
| 686 | INTERFACE arr2 |
---|
| 687 | MODULE PROCEDURE arr2 |
---|
| 688 | END INTERFACE arr2 |
---|
| 689 | |
---|
| 690 | INTERFACE initialize_kpp_ctrl |
---|
| 691 | MODULE PROCEDURE initialize_kpp_ctrl |
---|
| 692 | END INTERFACE initialize_kpp_ctrl |
---|
| 693 | |
---|
| 694 | INTERFACE error_output |
---|
| 695 | MODULE PROCEDURE error_output |
---|
| 696 | END INTERFACE error_output |
---|
| 697 | |
---|
| 698 | INTERFACE wscal |
---|
| 699 | MODULE PROCEDURE wscal |
---|
| 700 | END INTERFACE wscal |
---|
| 701 | |
---|
[3090] | 702 | !INTERFACE not working INTERFACE waxpy |
---|
| 703 | !INTERFACE not working MODULE PROCEDURE waxpy |
---|
| 704 | !INTERFACE not working END INTERFACE waxpy |
---|
[2933] | 705 | |
---|
| 706 | INTERFACE rosenbrock |
---|
| 707 | MODULE PROCEDURE rosenbrock |
---|
| 708 | END INTERFACE rosenbrock |
---|
| 709 | |
---|
| 710 | INTERFACE funtemplate |
---|
| 711 | MODULE PROCEDURE funtemplate |
---|
| 712 | END INTERFACE funtemplate |
---|
| 713 | |
---|
| 714 | INTERFACE jactemplate |
---|
| 715 | MODULE PROCEDURE jactemplate |
---|
| 716 | END INTERFACE jactemplate |
---|
| 717 | |
---|
[3090] | 718 | INTERFACE kppdecomp |
---|
| 719 | MODULE PROCEDURE kppdecomp |
---|
| 720 | END INTERFACE kppdecomp |
---|
| 721 | |
---|
[2933] | 722 | INTERFACE chem_gasphase_integrate |
---|
| 723 | MODULE PROCEDURE chem_gasphase_integrate |
---|
| 724 | END INTERFACE chem_gasphase_integrate |
---|
| 725 | |
---|
| 726 | |
---|
| 727 | CONTAINS |
---|
| 728 | |
---|
| 729 | SUBROUTINE initialize() |
---|
| 730 | |
---|
| 731 | |
---|
[3249] | 732 | INTEGER :: j, k |
---|
[2933] | 733 | |
---|
| 734 | INTEGER :: i |
---|
| 735 | REAL(kind=dp):: x |
---|
[3249] | 736 | k = is |
---|
[2933] | 737 | cfactor = 1.000000e+00_dp |
---|
| 738 | |
---|
[3090] | 739 | x = (0.) * cfactor |
---|
[3249] | 740 | DO i = 1 , nvar |
---|
[2933] | 741 | ENDDO |
---|
| 742 | |
---|
[3090] | 743 | x = (0.) * cfactor |
---|
[3249] | 744 | DO i = 1 , nfix |
---|
[2933] | 745 | fix(i) = x |
---|
| 746 | ENDDO |
---|
| 747 | |
---|
| 748 | ! constant rate coefficients |
---|
| 749 | ! END constant rate coefficients |
---|
| 750 | |
---|
| 751 | ! INLINED initializations |
---|
| 752 | |
---|
[3260] | 753 | fix(indf_h2o) = qvap |
---|
| 754 | fix(indf_o2) = 0.2e+6_dp * fakt |
---|
| 755 | fix(indf_co2) = 400.0_dp * fakt |
---|
[3090] | 756 | |
---|
[2933] | 757 | ! End INLINED initializations |
---|
| 758 | |
---|
| 759 | |
---|
| 760 | END SUBROUTINE initialize |
---|
| 761 | |
---|
[3090] | 762 | SUBROUTINE integrate( tin, tout, & |
---|
| 763 | icntrl_u, rcntrl_u, istatus_u, rstatus_u, ierr_u) |
---|
[2933] | 764 | |
---|
| 765 | |
---|
[3090] | 766 | REAL(kind=dp), INTENT(IN):: tin ! start time |
---|
| 767 | REAL(kind=dp), INTENT(IN):: tout ! END time |
---|
[2933] | 768 | ! OPTIONAL input PARAMETERs and statistics |
---|
[3090] | 769 | INTEGER, INTENT(IN), OPTIONAL :: icntrl_u(20) |
---|
| 770 | REAL(kind=dp), INTENT(IN), OPTIONAL :: rcntrl_u(20) |
---|
| 771 | INTEGER, INTENT(OUT), OPTIONAL :: istatus_u(20) |
---|
| 772 | REAL(kind=dp), INTENT(OUT), OPTIONAL :: rstatus_u(20) |
---|
| 773 | INTEGER, INTENT(OUT), OPTIONAL :: ierr_u |
---|
[2933] | 774 | |
---|
[3090] | 775 | REAL(kind=dp):: rcntrl(20), rstatus(20) |
---|
| 776 | INTEGER :: icntrl(20), istatus(20), ierr |
---|
[2933] | 777 | |
---|
[3090] | 778 | INTEGER, SAVE :: ntotal = 0 |
---|
[2933] | 779 | |
---|
| 780 | icntrl(:) = 0 |
---|
| 781 | rcntrl(:) = 0.0_dp |
---|
| 782 | istatus(:) = 0 |
---|
| 783 | rstatus(:) = 0.0_dp |
---|
| 784 | |
---|
| 785 | !~~~> fine-tune the integrator: |
---|
[3249] | 786 | icntrl(1) = 0 ! 0 - non- autonomous, 1 - autonomous |
---|
| 787 | icntrl(2) = 0 ! 0 - vector tolerances, 1 - scalars |
---|
[2933] | 788 | |
---|
[3090] | 789 | ! IF OPTIONAL PARAMETERs are given, and IF they are >0, |
---|
[2933] | 790 | ! THEN they overwrite default settings. |
---|
[3090] | 791 | IF (PRESENT(icntrl_u))THEN |
---|
| 792 | WHERE(icntrl_u(:)> 0)icntrl(:) = icntrl_u(:) |
---|
[2933] | 793 | ENDIF |
---|
[3090] | 794 | IF (PRESENT(rcntrl_u))THEN |
---|
| 795 | WHERE(rcntrl_u(:)> 0)rcntrl(:) = rcntrl_u(:) |
---|
[2933] | 796 | ENDIF |
---|
| 797 | |
---|
| 798 | |
---|
[3090] | 799 | CALL rosenbrock(nvar, var, tin, tout, & |
---|
| 800 | atol, rtol, & |
---|
| 801 | rcntrl, icntrl, rstatus, istatus, ierr) |
---|
[2933] | 802 | |
---|
| 803 | !~~~> debug option: show no of steps |
---|
| 804 | ! ntotal = ntotal + istatus(nstp) |
---|
| 805 | ! PRINT*,'NSTEPS=',ISTATUS(Nstp),' (',Ntotal,')',' O3=',VAR(ind_O3) |
---|
| 806 | |
---|
| 807 | stepmin = rstatus(nhexit) |
---|
| 808 | ! IF OPTIONAL PARAMETERs are given for output they |
---|
| 809 | ! are updated with the RETURN information |
---|
[3090] | 810 | IF (PRESENT(istatus_u))istatus_u(:) = istatus(:) |
---|
| 811 | IF (PRESENT(rstatus_u))rstatus_u(:) = rstatus(:) |
---|
| 812 | IF (PRESENT(ierr_u)) ierr_u = ierr |
---|
[2933] | 813 | |
---|
| 814 | END SUBROUTINE integrate |
---|
| 815 | |
---|
[3090] | 816 | SUBROUTINE fun(v, f, rct, vdot) |
---|
[2933] | 817 | |
---|
| 818 | ! V - Concentrations of variable species (local) |
---|
| 819 | REAL(kind=dp):: v(nvar) |
---|
| 820 | ! F - Concentrations of fixed species (local) |
---|
| 821 | REAL(kind=dp):: f(nfix) |
---|
| 822 | ! RCT - Rate constants (local) |
---|
| 823 | REAL(kind=dp):: rct(nreact) |
---|
| 824 | ! Vdot - Time derivative of variable species concentrations |
---|
| 825 | REAL(kind=dp):: vdot(nvar) |
---|
| 826 | |
---|
| 827 | |
---|
| 828 | ! Computation of equation rates |
---|
[3090] | 829 | a(1) = rct(1) * v(13) |
---|
| 830 | a(2) = rct(2) * v(3) * f(2) |
---|
| 831 | a(3) = rct(3) * v(6) * v(12) |
---|
| 832 | a(4) = rct(4) * v(4) * v(11) |
---|
| 833 | a(5) = rct(5) * v(9) * v(11) |
---|
| 834 | a(6) = rct(6) * v(9) |
---|
| 835 | a(7) = rct(7) * v(7) * v(12) |
---|
| 836 | a(8) = rct(8) * v(10) * v(12) |
---|
| 837 | a(9) = rct(9) * v(8) * v(12) |
---|
| 838 | a(10) = rct(10) * v(11) * v(13) |
---|
| 839 | a(11) = rct(11) * v(8) * v(13) |
---|
| 840 | a(12) = rct(12) * v(5) |
---|
[2933] | 841 | |
---|
| 842 | ! Aggregate function |
---|
| 843 | vdot(1) = a(10) |
---|
| 844 | vdot(2) = a(6) |
---|
[3090] | 845 | vdot(3) = a(1) - a(2) |
---|
[2933] | 846 | vdot(4) = - a(4) |
---|
[3090] | 847 | vdot(5) = a(11) - a(12) |
---|
| 848 | vdot(6) = a(2) - a(3) |
---|
| 849 | vdot(7) = a(6) - a(7) + a(8) |
---|
| 850 | vdot(8) = a(5) - a(9) - a(11) + a(12) |
---|
| 851 | vdot(9) = - a(5) - a(6) + a(8) |
---|
| 852 | vdot(10) = a(4) + a(6) - a(8) + a(9) |
---|
| 853 | vdot(11) = - a(4) - a(5) + a(7) - a(10) |
---|
| 854 | vdot(12) = a(1) - a(3) - a(7) - a(8) - a(9) |
---|
| 855 | vdot(13) = - a(1) + a(3) + a(7) + a(8) + a(9) - a(10) - a(11) + a(12) |
---|
[2933] | 856 | |
---|
| 857 | END SUBROUTINE fun |
---|
| 858 | |
---|
[3090] | 859 | SUBROUTINE kppsolve(jvs, x) |
---|
[2933] | 860 | |
---|
| 861 | ! JVS - sparse Jacobian of variables |
---|
| 862 | REAL(kind=dp):: jvs(lu_nonzero) |
---|
| 863 | ! X - Vector for variables |
---|
| 864 | REAL(kind=dp):: x(nvar) |
---|
| 865 | |
---|
[3090] | 866 | x(6) = x(6) - jvs(13) * x(3) |
---|
| 867 | x(8) = x(8) - jvs(21) * x(5) |
---|
| 868 | x(10) = x(10) - jvs(31) * x(4) - jvs(32) * x(8) - jvs(33) * x(9) |
---|
| 869 | x(11) = x(11) - jvs(38) * x(4) - jvs(39) * x(7) - jvs(40) * x(9) - jvs(41) * x(10) |
---|
| 870 | x(12) = x(12) - jvs(45) * x(6) - jvs(46) * x(7) - jvs(47) * x(8) - jvs(48) * x(9) - jvs(49) * x(10) - jvs(50) * x(11) |
---|
| 871 | x(13) = x(13) - jvs(53) * x(5) - jvs(54) * x(6) - jvs(55) * x(7) - jvs(56) * x(8) - jvs(57) * x(9) - jvs(58) * x(10) - jvs(59) & |
---|
| 872 | * x(11) - jvs(60)& |
---|
| 873 | &* x(12) |
---|
| 874 | x(13) = x(13) / jvs(61) |
---|
| 875 | x(12) = (x(12) - jvs(52) * x(13)) /(jvs(51)) |
---|
| 876 | x(11) = (x(11) - jvs(43) * x(12) - jvs(44) * x(13)) /(jvs(42)) |
---|
| 877 | x(10) = (x(10) - jvs(35) * x(11) - jvs(36) * x(12) - jvs(37) * x(13)) /(jvs(34)) |
---|
| 878 | x(9) = (x(9) - jvs(28) * x(10) - jvs(29) * x(11) - jvs(30) * x(12)) /(jvs(27)) |
---|
| 879 | x(8) = (x(8) - jvs(23) * x(9) - jvs(24) * x(11) - jvs(25) * x(12) - jvs(26) * x(13)) /(jvs(22)) |
---|
| 880 | x(7) = (x(7) - jvs(18) * x(9) - jvs(19) * x(10) - jvs(20) * x(12)) /(jvs(17)) |
---|
| 881 | x(6) = (x(6) - jvs(15) * x(12) - jvs(16) * x(13)) /(jvs(14)) |
---|
| 882 | x(5) = (x(5) - jvs(11) * x(8) - jvs(12) * x(13)) /(jvs(10)) |
---|
| 883 | x(4) = (x(4) - jvs(9) * x(11)) /(jvs(8)) |
---|
| 884 | x(3) = (x(3) - jvs(7) * x(13)) /(jvs(6)) |
---|
| 885 | x(2) = (x(2) - jvs(5) * x(9)) /(jvs(4)) |
---|
| 886 | x(1) = (x(1) - jvs(2) * x(11) - jvs(3) * x(13)) /(jvs(1)) |
---|
[2933] | 887 | |
---|
| 888 | END SUBROUTINE kppsolve |
---|
| 889 | |
---|
[3090] | 890 | SUBROUTINE jac_sp(v, f, rct, jvs) |
---|
[2933] | 891 | |
---|
| 892 | ! V - Concentrations of variable species (local) |
---|
| 893 | REAL(kind=dp):: v(nvar) |
---|
| 894 | ! F - Concentrations of fixed species (local) |
---|
| 895 | REAL(kind=dp):: f(nfix) |
---|
| 896 | ! RCT - Rate constants (local) |
---|
| 897 | REAL(kind=dp):: rct(nreact) |
---|
| 898 | ! JVS - sparse Jacobian of variables |
---|
| 899 | REAL(kind=dp):: jvs(lu_nonzero) |
---|
| 900 | |
---|
| 901 | |
---|
| 902 | ! Local variables |
---|
| 903 | ! B - Temporary array |
---|
| 904 | REAL(kind=dp):: b(21) |
---|
| 905 | |
---|
| 906 | ! B(1) = dA(1)/dV(13) |
---|
| 907 | b(1) = rct(1) |
---|
| 908 | ! B(2) = dA(2)/dV(3) |
---|
[3090] | 909 | b(2) = rct(2) * f(2) |
---|
[2933] | 910 | ! B(4) = dA(3)/dV(6) |
---|
[3090] | 911 | b(4) = rct(3) * v(12) |
---|
[2933] | 912 | ! B(5) = dA(3)/dV(12) |
---|
[3090] | 913 | b(5) = rct(3) * v(6) |
---|
[2933] | 914 | ! B(6) = dA(4)/dV(4) |
---|
[3090] | 915 | b(6) = rct(4) * v(11) |
---|
[2933] | 916 | ! B(7) = dA(4)/dV(11) |
---|
[3090] | 917 | b(7) = rct(4) * v(4) |
---|
[2933] | 918 | ! B(8) = dA(5)/dV(9) |
---|
[3090] | 919 | b(8) = rct(5) * v(11) |
---|
[2933] | 920 | ! B(9) = dA(5)/dV(11) |
---|
[3090] | 921 | b(9) = rct(5) * v(9) |
---|
[2933] | 922 | ! B(10) = dA(6)/dV(9) |
---|
| 923 | b(10) = rct(6) |
---|
| 924 | ! B(11) = dA(7)/dV(7) |
---|
[3090] | 925 | b(11) = rct(7) * v(12) |
---|
[2933] | 926 | ! B(12) = dA(7)/dV(12) |
---|
[3090] | 927 | b(12) = rct(7) * v(7) |
---|
[2933] | 928 | ! B(13) = dA(8)/dV(10) |
---|
[3090] | 929 | b(13) = rct(8) * v(12) |
---|
[2933] | 930 | ! B(14) = dA(8)/dV(12) |
---|
[3090] | 931 | b(14) = rct(8) * v(10) |
---|
[2933] | 932 | ! B(15) = dA(9)/dV(8) |
---|
[3090] | 933 | b(15) = rct(9) * v(12) |
---|
[2933] | 934 | ! B(16) = dA(9)/dV(12) |
---|
[3090] | 935 | b(16) = rct(9) * v(8) |
---|
[2933] | 936 | ! B(17) = dA(10)/dV(11) |
---|
[3090] | 937 | b(17) = rct(10) * v(13) |
---|
[2933] | 938 | ! B(18) = dA(10)/dV(13) |
---|
[3090] | 939 | b(18) = rct(10) * v(11) |
---|
[2933] | 940 | ! B(19) = dA(11)/dV(8) |
---|
[3090] | 941 | b(19) = rct(11) * v(13) |
---|
[2933] | 942 | ! B(20) = dA(11)/dV(13) |
---|
[3090] | 943 | b(20) = rct(11) * v(8) |
---|
[2933] | 944 | ! B(21) = dA(12)/dV(5) |
---|
| 945 | b(21) = rct(12) |
---|
| 946 | |
---|
| 947 | ! Construct the Jacobian terms from B's |
---|
| 948 | ! JVS(1) = Jac_FULL(1,1) |
---|
| 949 | jvs(1) = 0 |
---|
| 950 | ! JVS(2) = Jac_FULL(1,11) |
---|
| 951 | jvs(2) = b(17) |
---|
| 952 | ! JVS(3) = Jac_FULL(1,13) |
---|
| 953 | jvs(3) = b(18) |
---|
| 954 | ! JVS(4) = Jac_FULL(2,2) |
---|
| 955 | jvs(4) = 0 |
---|
| 956 | ! JVS(5) = Jac_FULL(2,9) |
---|
| 957 | jvs(5) = b(10) |
---|
| 958 | ! JVS(6) = Jac_FULL(3,3) |
---|
| 959 | jvs(6) = - b(2) |
---|
| 960 | ! JVS(7) = Jac_FULL(3,13) |
---|
| 961 | jvs(7) = b(1) |
---|
| 962 | ! JVS(8) = Jac_FULL(4,4) |
---|
| 963 | jvs(8) = - b(6) |
---|
| 964 | ! JVS(9) = Jac_FULL(4,11) |
---|
| 965 | jvs(9) = - b(7) |
---|
| 966 | ! JVS(10) = Jac_FULL(5,5) |
---|
| 967 | jvs(10) = - b(21) |
---|
| 968 | ! JVS(11) = Jac_FULL(5,8) |
---|
| 969 | jvs(11) = b(19) |
---|
| 970 | ! JVS(12) = Jac_FULL(5,13) |
---|
| 971 | jvs(12) = b(20) |
---|
| 972 | ! JVS(13) = Jac_FULL(6,3) |
---|
| 973 | jvs(13) = b(2) |
---|
| 974 | ! JVS(14) = Jac_FULL(6,6) |
---|
| 975 | jvs(14) = - b(4) |
---|
| 976 | ! JVS(15) = Jac_FULL(6,12) |
---|
| 977 | jvs(15) = - b(5) |
---|
| 978 | ! JVS(16) = Jac_FULL(6,13) |
---|
| 979 | jvs(16) = 0 |
---|
| 980 | ! JVS(17) = Jac_FULL(7,7) |
---|
| 981 | jvs(17) = - b(11) |
---|
| 982 | ! JVS(18) = Jac_FULL(7,9) |
---|
| 983 | jvs(18) = b(10) |
---|
| 984 | ! JVS(19) = Jac_FULL(7,10) |
---|
| 985 | jvs(19) = b(13) |
---|
| 986 | ! JVS(20) = Jac_FULL(7,12) |
---|
[3090] | 987 | jvs(20) = - b(12) + b(14) |
---|
[2933] | 988 | ! JVS(21) = Jac_FULL(8,5) |
---|
| 989 | jvs(21) = b(21) |
---|
| 990 | ! JVS(22) = Jac_FULL(8,8) |
---|
[3090] | 991 | jvs(22) = - b(15) - b(19) |
---|
[2933] | 992 | ! JVS(23) = Jac_FULL(8,9) |
---|
| 993 | jvs(23) = b(8) |
---|
| 994 | ! JVS(24) = Jac_FULL(8,11) |
---|
| 995 | jvs(24) = b(9) |
---|
| 996 | ! JVS(25) = Jac_FULL(8,12) |
---|
| 997 | jvs(25) = - b(16) |
---|
| 998 | ! JVS(26) = Jac_FULL(8,13) |
---|
| 999 | jvs(26) = - b(20) |
---|
| 1000 | ! JVS(27) = Jac_FULL(9,9) |
---|
[3090] | 1001 | jvs(27) = - b(8) - b(10) |
---|
[2933] | 1002 | ! JVS(28) = Jac_FULL(9,10) |
---|
| 1003 | jvs(28) = b(13) |
---|
| 1004 | ! JVS(29) = Jac_FULL(9,11) |
---|
| 1005 | jvs(29) = - b(9) |
---|
| 1006 | ! JVS(30) = Jac_FULL(9,12) |
---|
| 1007 | jvs(30) = b(14) |
---|
| 1008 | ! JVS(31) = Jac_FULL(10,4) |
---|
| 1009 | jvs(31) = b(6) |
---|
| 1010 | ! JVS(32) = Jac_FULL(10,8) |
---|
| 1011 | jvs(32) = b(15) |
---|
| 1012 | ! JVS(33) = Jac_FULL(10,9) |
---|
| 1013 | jvs(33) = b(10) |
---|
| 1014 | ! JVS(34) = Jac_FULL(10,10) |
---|
| 1015 | jvs(34) = - b(13) |
---|
| 1016 | ! JVS(35) = Jac_FULL(10,11) |
---|
| 1017 | jvs(35) = b(7) |
---|
| 1018 | ! JVS(36) = Jac_FULL(10,12) |
---|
[3090] | 1019 | jvs(36) = - b(14) + b(16) |
---|
[2933] | 1020 | ! JVS(37) = Jac_FULL(10,13) |
---|
| 1021 | jvs(37) = 0 |
---|
| 1022 | ! JVS(38) = Jac_FULL(11,4) |
---|
| 1023 | jvs(38) = - b(6) |
---|
| 1024 | ! JVS(39) = Jac_FULL(11,7) |
---|
| 1025 | jvs(39) = b(11) |
---|
| 1026 | ! JVS(40) = Jac_FULL(11,9) |
---|
| 1027 | jvs(40) = - b(8) |
---|
| 1028 | ! JVS(41) = Jac_FULL(11,10) |
---|
| 1029 | jvs(41) = 0 |
---|
| 1030 | ! JVS(42) = Jac_FULL(11,11) |
---|
[3090] | 1031 | jvs(42) = - b(7) - b(9) - b(17) |
---|
[2933] | 1032 | ! JVS(43) = Jac_FULL(11,12) |
---|
| 1033 | jvs(43) = b(12) |
---|
| 1034 | ! JVS(44) = Jac_FULL(11,13) |
---|
| 1035 | jvs(44) = - b(18) |
---|
| 1036 | ! JVS(45) = Jac_FULL(12,6) |
---|
| 1037 | jvs(45) = - b(4) |
---|
| 1038 | ! JVS(46) = Jac_FULL(12,7) |
---|
| 1039 | jvs(46) = - b(11) |
---|
| 1040 | ! JVS(47) = Jac_FULL(12,8) |
---|
| 1041 | jvs(47) = - b(15) |
---|
| 1042 | ! JVS(48) = Jac_FULL(12,9) |
---|
| 1043 | jvs(48) = 0 |
---|
| 1044 | ! JVS(49) = Jac_FULL(12,10) |
---|
| 1045 | jvs(49) = - b(13) |
---|
| 1046 | ! JVS(50) = Jac_FULL(12,11) |
---|
| 1047 | jvs(50) = 0 |
---|
| 1048 | ! JVS(51) = Jac_FULL(12,12) |
---|
[3090] | 1049 | jvs(51) = - b(5) - b(12) - b(14) - b(16) |
---|
[2933] | 1050 | ! JVS(52) = Jac_FULL(12,13) |
---|
| 1051 | jvs(52) = b(1) |
---|
| 1052 | ! JVS(53) = Jac_FULL(13,5) |
---|
| 1053 | jvs(53) = b(21) |
---|
| 1054 | ! JVS(54) = Jac_FULL(13,6) |
---|
| 1055 | jvs(54) = b(4) |
---|
| 1056 | ! JVS(55) = Jac_FULL(13,7) |
---|
| 1057 | jvs(55) = b(11) |
---|
| 1058 | ! JVS(56) = Jac_FULL(13,8) |
---|
[3090] | 1059 | jvs(56) = b(15) - b(19) |
---|
[2933] | 1060 | ! JVS(57) = Jac_FULL(13,9) |
---|
| 1061 | jvs(57) = 0 |
---|
| 1062 | ! JVS(58) = Jac_FULL(13,10) |
---|
| 1063 | jvs(58) = b(13) |
---|
| 1064 | ! JVS(59) = Jac_FULL(13,11) |
---|
| 1065 | jvs(59) = - b(17) |
---|
| 1066 | ! JVS(60) = Jac_FULL(13,12) |
---|
[3090] | 1067 | jvs(60) = b(5) + b(12) + b(14) + b(16) |
---|
[2933] | 1068 | ! JVS(61) = Jac_FULL(13,13) |
---|
[3090] | 1069 | jvs(61) = - b(1) - b(18) - b(20) |
---|
[2933] | 1070 | |
---|
| 1071 | END SUBROUTINE jac_sp |
---|
| 1072 | |
---|
[3090] | 1073 | elemental REAL(kind=dp)FUNCTION k_arr (k_298, tdep, temp) |
---|
[2933] | 1074 | ! arrhenius FUNCTION |
---|
| 1075 | |
---|
[3090] | 1076 | REAL, INTENT(IN):: k_298 ! k at t = 298.15k |
---|
| 1077 | REAL, INTENT(IN):: tdep ! temperature dependence |
---|
| 1078 | REAL(kind=dp), INTENT(IN):: temp ! temperature |
---|
[2933] | 1079 | |
---|
| 1080 | intrinsic exp |
---|
| 1081 | |
---|
[3090] | 1082 | k_arr = k_298 * exp(tdep* (1._dp/temp- 3.3540e-3_dp))! 1/298.15=3.3540e-3 |
---|
[2933] | 1083 | |
---|
| 1084 | END FUNCTION k_arr |
---|
| 1085 | |
---|
| 1086 | SUBROUTINE update_rconst() |
---|
[3249] | 1087 | INTEGER :: k |
---|
[2933] | 1088 | |
---|
| 1089 | k = is |
---|
| 1090 | |
---|
| 1091 | ! Begin INLINED RCONST |
---|
| 1092 | |
---|
| 1093 | |
---|
| 1094 | ! End INLINED RCONST |
---|
| 1095 | |
---|
| 1096 | rconst(1) = (phot(j_no2)) |
---|
[3260] | 1097 | rconst(2) = (arr2(3.2e-11_dp , -70.0_dp , temp)) |
---|
| 1098 | rconst(3) = (arr2(1.8e-12_dp , 1370.0_dp , temp)) |
---|
| 1099 | rconst(4) = (arr2(2.e-11_dp , 500.0_dp , temp)) |
---|
| 1100 | rconst(5) = (arr2(7.0e-12_dp , -250.0_dp , temp)) |
---|
[2933] | 1101 | rconst(6) = (phot(j_rcho)) |
---|
[3260] | 1102 | rconst(7) = (arr2(3.7e-12_dp , -240.0_dp , temp)) |
---|
| 1103 | rconst(8) = (arr2(4.2e-12_dp , -180.0_dp , temp)) |
---|
| 1104 | rconst(9) = (arr2(5.4e-12_dp , -250.0_dp , temp)) |
---|
| 1105 | rconst(10) = (arr2(1.0e-12_dp , -713.0_dp , temp)) |
---|
| 1106 | rconst(11) = (arr2(1.2e-11_dp , 0.0_dp , temp)) |
---|
| 1107 | rconst(12) = (arr2(9.4e+16_dp , 14000.0_dp , temp)) |
---|
[2933] | 1108 | |
---|
| 1109 | END SUBROUTINE update_rconst |
---|
| 1110 | |
---|
[3090] | 1111 | ! END FUNCTION ARR2 |
---|
| 1112 | REAL(kind=dp)FUNCTION arr2( a0, b0, temp) |
---|
[2933] | 1113 | REAL(kind=dp):: temp |
---|
[3090] | 1114 | REAL(kind=dp):: a0, b0 |
---|
| 1115 | arr2 = a0 * exp( - b0 / temp) |
---|
[2933] | 1116 | END FUNCTION arr2 |
---|
| 1117 | |
---|
[3249] | 1118 | SUBROUTINE initialize_kpp_ctrl(status) |
---|
[2933] | 1119 | |
---|
| 1120 | |
---|
| 1121 | ! i/o |
---|
[3090] | 1122 | INTEGER, INTENT(OUT):: status |
---|
[2933] | 1123 | |
---|
| 1124 | ! local |
---|
| 1125 | REAL(dp):: tsum |
---|
| 1126 | INTEGER :: i |
---|
| 1127 | |
---|
| 1128 | ! check fixed time steps |
---|
| 1129 | tsum = 0.0_dp |
---|
[3090] | 1130 | DO i=1, nmaxfixsteps |
---|
[2933] | 1131 | IF (t_steps(i)< tiny(0.0_dp))exit |
---|
| 1132 | tsum = tsum + t_steps(i) |
---|
| 1133 | ENDDO |
---|
| 1134 | |
---|
| 1135 | nfsteps = i- 1 |
---|
| 1136 | |
---|
| 1137 | l_fixed_step = (nfsteps > 0).and.((tsum - 1.0)< tiny(0.0_dp)) |
---|
| 1138 | |
---|
| 1139 | IF (l_vector)THEN |
---|
| 1140 | WRITE(*,*) ' MODE : VECTOR (LENGTH=',VL_DIM,')' |
---|
| 1141 | ELSE |
---|
| 1142 | WRITE(*,*) ' MODE : SCALAR' |
---|
| 1143 | ENDIF |
---|
| 1144 | ! |
---|
| 1145 | WRITE(*,*) ' DE-INDEXING MODE :',I_LU_DI |
---|
| 1146 | ! |
---|
| 1147 | WRITE(*,*) ' ICNTRL : ',icntrl |
---|
| 1148 | WRITE(*,*) ' RCNTRL : ',rcntrl |
---|
| 1149 | ! |
---|
[3090] | 1150 | ! note: this is ONLY meaningful for vectorized (kp4)rosenbrock- methods |
---|
[2933] | 1151 | IF (l_vector)THEN |
---|
| 1152 | IF (l_fixed_step)THEN |
---|
| 1153 | WRITE(*,*) ' TIME STEPS : FIXED (',t_steps(1:nfsteps),')' |
---|
| 1154 | ELSE |
---|
| 1155 | WRITE(*,*) ' TIME STEPS : AUTOMATIC' |
---|
| 1156 | ENDIF |
---|
| 1157 | ELSE |
---|
| 1158 | WRITE(*,*) ' TIME STEPS : AUTOMATIC '//& |
---|
| 1159 | &'(t_steps (CTRL_KPP) ignored in SCALAR MODE)' |
---|
| 1160 | ENDIF |
---|
| 1161 | ! mz_pj_20070531- |
---|
| 1162 | |
---|
| 1163 | status = 0 |
---|
| 1164 | |
---|
| 1165 | |
---|
| 1166 | END SUBROUTINE initialize_kpp_ctrl |
---|
| 1167 | |
---|
[3090] | 1168 | SUBROUTINE error_output(c, ierr, pe) |
---|
[2933] | 1169 | |
---|
| 1170 | |
---|
[3090] | 1171 | INTEGER, INTENT(IN):: ierr |
---|
| 1172 | INTEGER, INTENT(IN):: pe |
---|
| 1173 | REAL(dp), DIMENSION(:), INTENT(IN):: c |
---|
[2933] | 1174 | |
---|
| 1175 | write(6,*) 'ERROR in chem_gasphase_mod ',ierr,C(1) |
---|
| 1176 | |
---|
| 1177 | |
---|
| 1178 | END SUBROUTINE error_output |
---|
| 1179 | |
---|
[3090] | 1180 | SUBROUTINE wscal(n, alpha, x, incx) |
---|
[2933] | 1181 | !- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
---|
| 1182 | ! constant times a vector: x(1:N) <- Alpha*x(1:N) |
---|
| 1183 | ! only for incX=incY=1 |
---|
| 1184 | ! after BLAS |
---|
| 1185 | ! replace this by the function from the optimized BLAS implementation: |
---|
| 1186 | ! CALL SSCAL(N,Alpha,X,1) or CALL DSCAL(N,Alpha,X,1) |
---|
| 1187 | !- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
---|
| 1188 | |
---|
[3090] | 1189 | INTEGER :: i, incx, m, mp1, n |
---|
| 1190 | REAL(kind=dp) :: x(n), alpha |
---|
| 1191 | REAL(kind=dp), PARAMETER :: zero=0.0_dp, one=1.0_dp |
---|
[2933] | 1192 | |
---|
| 1193 | IF (alpha .eq. one)RETURN |
---|
| 1194 | IF (n .le. 0)RETURN |
---|
| 1195 | |
---|
[3090] | 1196 | m = mod(n, 5) |
---|
| 1197 | IF ( m .ne. 0)THEN |
---|
[2933] | 1198 | IF (alpha .eq. (- one))THEN |
---|
[3090] | 1199 | DO i = 1, m |
---|
[2933] | 1200 | x(i) = - x(i) |
---|
| 1201 | ENDDO |
---|
| 1202 | ELSEIF (alpha .eq. zero)THEN |
---|
[3090] | 1203 | DO i = 1, m |
---|
[2933] | 1204 | x(i) = zero |
---|
| 1205 | ENDDO |
---|
| 1206 | ELSE |
---|
[3090] | 1207 | DO i = 1, m |
---|
| 1208 | x(i) = alpha* x(i) |
---|
[2933] | 1209 | ENDDO |
---|
| 1210 | ENDIF |
---|
[3090] | 1211 | IF ( n .lt. 5)RETURN |
---|
[2933] | 1212 | ENDIF |
---|
| 1213 | mp1 = m + 1 |
---|
| 1214 | IF (alpha .eq. (- one))THEN |
---|
[3090] | 1215 | DO i = mp1, n, 5 |
---|
| 1216 | x(i) = - x(i) |
---|
[2933] | 1217 | x(i + 1) = - x(i + 1) |
---|
| 1218 | x(i + 2) = - x(i + 2) |
---|
| 1219 | x(i + 3) = - x(i + 3) |
---|
| 1220 | x(i + 4) = - x(i + 4) |
---|
| 1221 | ENDDO |
---|
| 1222 | ELSEIF (alpha .eq. zero)THEN |
---|
[3090] | 1223 | DO i = mp1, n, 5 |
---|
| 1224 | x(i) = zero |
---|
[2933] | 1225 | x(i + 1) = zero |
---|
| 1226 | x(i + 2) = zero |
---|
| 1227 | x(i + 3) = zero |
---|
| 1228 | x(i + 4) = zero |
---|
| 1229 | ENDDO |
---|
| 1230 | ELSE |
---|
[3090] | 1231 | DO i = mp1, n, 5 |
---|
| 1232 | x(i) = alpha* x(i) |
---|
| 1233 | x(i + 1) = alpha* x(i + 1) |
---|
| 1234 | x(i + 2) = alpha* x(i + 2) |
---|
| 1235 | x(i + 3) = alpha* x(i + 3) |
---|
| 1236 | x(i + 4) = alpha* x(i + 4) |
---|
[2933] | 1237 | ENDDO |
---|
| 1238 | ENDIF |
---|
| 1239 | |
---|
| 1240 | END SUBROUTINE wscal |
---|
| 1241 | |
---|
[3090] | 1242 | SUBROUTINE waxpy(n, alpha, x, incx, y, incy) |
---|
[2933] | 1243 | !- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
---|
| 1244 | ! constant times a vector plus a vector: y <- y + Alpha*x |
---|
| 1245 | ! only for incX=incY=1 |
---|
| 1246 | ! after BLAS |
---|
| 1247 | ! replace this by the function from the optimized BLAS implementation: |
---|
| 1248 | ! CALL SAXPY(N,Alpha,X,1,Y,1) or CALL DAXPY(N,Alpha,X,1,Y,1) |
---|
| 1249 | !- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - |
---|
| 1250 | |
---|
[3090] | 1251 | INTEGER :: i, incx, incy, m, mp1, n |
---|
| 1252 | REAL(kind=dp):: x(n), y(n), alpha |
---|
| 1253 | REAL(kind=dp), PARAMETER :: zero = 0.0_dp |
---|
[2933] | 1254 | |
---|
| 1255 | IF (alpha .eq. zero)RETURN |
---|
| 1256 | IF (n .le. 0)RETURN |
---|
| 1257 | |
---|
[3090] | 1258 | m = mod(n, 4) |
---|
| 1259 | IF ( m .ne. 0)THEN |
---|
| 1260 | DO i = 1, m |
---|
| 1261 | y(i) = y(i) + alpha* x(i) |
---|
[2933] | 1262 | ENDDO |
---|
[3090] | 1263 | IF ( n .lt. 4)RETURN |
---|
[2933] | 1264 | ENDIF |
---|
| 1265 | mp1 = m + 1 |
---|
[3090] | 1266 | DO i = mp1, n, 4 |
---|
| 1267 | y(i) = y(i) + alpha* x(i) |
---|
| 1268 | y(i + 1) = y(i + 1) + alpha* x(i + 1) |
---|
| 1269 | y(i + 2) = y(i + 2) + alpha* x(i + 2) |
---|
| 1270 | y(i + 3) = y(i + 3) + alpha* x(i + 3) |
---|
[2933] | 1271 | ENDDO |
---|
| 1272 | |
---|
| 1273 | END SUBROUTINE waxpy |
---|
| 1274 | |
---|
[3090] | 1275 | SUBROUTINE rosenbrock(n, y, tstart, tend, & |
---|
| 1276 | abstol, reltol, & |
---|
| 1277 | rcntrl, icntrl, rstatus, istatus, ierr) |
---|
[2933] | 1278 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1279 | ! |
---|
| 1280 | ! Solves the system y'=F(t,y) using a Rosenbrock method defined by: |
---|
| 1281 | ! |
---|
| 1282 | ! G = 1/(H*gamma(1)) - Jac(t0,Y0) |
---|
| 1283 | ! T_i = t0 + Alpha(i)*H |
---|
| 1284 | ! Y_i = Y0 + \sum_{j=1}^{i-1} A(i,j)*K_j |
---|
| 1285 | ! G *K_i = Fun( T_i,Y_i)+ \sum_{j=1}^S C(i,j)/H *K_j + |
---|
| 1286 | ! gamma(i)*dF/dT(t0,Y0) |
---|
| 1287 | ! Y1 = Y0 + \sum_{j=1}^S M(j)*K_j |
---|
| 1288 | ! |
---|
| 1289 | ! For details on Rosenbrock methods and their implementation consult: |
---|
| 1290 | ! E. Hairer and G. Wanner |
---|
| 1291 | ! "Solving ODEs II. Stiff and differential-algebraic problems". |
---|
| 1292 | ! Springer series in computational mathematics,Springer-Verlag,1996. |
---|
| 1293 | ! The codes contained in the book inspired this implementation. |
---|
| 1294 | ! |
---|
| 1295 | ! (C) Adrian Sandu,August 2004 |
---|
| 1296 | ! Virginia Polytechnic Institute and State University |
---|
| 1297 | ! Contact: sandu@cs.vt.edu |
---|
| 1298 | ! Revised by Philipp Miehe and Adrian Sandu,May 2006 |
---|
| 1299 | ! This implementation is part of KPP - the Kinetic PreProcessor |
---|
| 1300 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1301 | ! |
---|
| 1302 | !~~~> input arguments: |
---|
| 1303 | ! |
---|
[3090] | 1304 | !- y(n) = vector of initial conditions (at t=tstart) |
---|
| 1305 | !- [tstart, tend] = time range of integration |
---|
[2933] | 1306 | ! (if Tstart>Tend the integration is performed backwards in time) |
---|
[3090] | 1307 | !- reltol, abstol = user precribed accuracy |
---|
| 1308 | !- SUBROUTINE fun( t, y, ydot) = ode FUNCTION, |
---|
[2933] | 1309 | ! returns Ydot = Y' = F(T,Y) |
---|
[3090] | 1310 | !- SUBROUTINE jac( t, y, jcb) = jacobian of the ode FUNCTION, |
---|
[2933] | 1311 | ! returns Jcb = dFun/dY |
---|
[3090] | 1312 | !- icntrl(1:20) = INTEGER inputs PARAMETERs |
---|
| 1313 | !- rcntrl(1:20) = REAL inputs PARAMETERs |
---|
[2933] | 1314 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1315 | ! |
---|
| 1316 | !~~~> output arguments: |
---|
| 1317 | ! |
---|
[3090] | 1318 | !- y(n) - > vector of final states (at t- >tend) |
---|
| 1319 | !- istatus(1:20) - > INTEGER output PARAMETERs |
---|
| 1320 | !- rstatus(1:20) - > REAL output PARAMETERs |
---|
| 1321 | !- ierr - > job status upon RETURN |
---|
[2933] | 1322 | ! success (positive value) or |
---|
| 1323 | ! failure (negative value) |
---|
| 1324 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1325 | ! |
---|
| 1326 | !~~~> input PARAMETERs: |
---|
| 1327 | ! |
---|
| 1328 | ! Note: For input parameters equal to zero the default values of the |
---|
| 1329 | ! corresponding variables are used. |
---|
| 1330 | ! |
---|
| 1331 | ! ICNTRL(1) = 1: F = F(y) Independent of T (AUTONOMOUS) |
---|
| 1332 | ! = 0: F = F(t,y) Depends on T (NON-AUTONOMOUS) |
---|
| 1333 | ! |
---|
| 1334 | ! ICNTRL(2) = 0: AbsTol,RelTol are N-dimensional vectors |
---|
| 1335 | ! = 1: AbsTol,RelTol are scalars |
---|
| 1336 | ! |
---|
| 1337 | ! ICNTRL(3) -> selection of a particular Rosenbrock method |
---|
| 1338 | ! = 0 : Rodas3 (default) |
---|
| 1339 | ! = 1 : Ros2 |
---|
| 1340 | ! = 2 : Ros3 |
---|
| 1341 | ! = 3 : Ros4 |
---|
| 1342 | ! = 4 : Rodas3 |
---|
| 1343 | ! = 5 : Rodas4 |
---|
| 1344 | ! |
---|
| 1345 | ! ICNTRL(4) -> maximum number of integration steps |
---|
| 1346 | ! For ICNTRL(4) =0) the default value of 100000 is used |
---|
| 1347 | ! |
---|
| 1348 | ! RCNTRL(1) -> Hmin,lower bound for the integration step size |
---|
| 1349 | ! It is strongly recommended to keep Hmin = ZERO |
---|
| 1350 | ! RCNTRL(2) -> Hmax,upper bound for the integration step size |
---|
| 1351 | ! RCNTRL(3) -> Hstart,starting value for the integration step size |
---|
| 1352 | ! |
---|
| 1353 | ! RCNTRL(4) -> FacMin,lower bound on step decrease factor (default=0.2) |
---|
| 1354 | ! RCNTRL(5) -> FacMax,upper bound on step increase factor (default=6) |
---|
| 1355 | ! RCNTRL(6) -> FacRej,step decrease factor after multiple rejections |
---|
| 1356 | ! (default=0.1) |
---|
| 1357 | ! RCNTRL(7) -> FacSafe,by which the new step is slightly smaller |
---|
| 1358 | ! than the predicted value (default=0.9) |
---|
| 1359 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1360 | ! |
---|
| 1361 | ! |
---|
| 1362 | ! OUTPUT ARGUMENTS: |
---|
| 1363 | ! ----------------- |
---|
| 1364 | ! |
---|
| 1365 | ! T -> T value for which the solution has been computed |
---|
| 1366 | ! (after successful return T=Tend). |
---|
| 1367 | ! |
---|
| 1368 | ! Y(N) -> Numerical solution at T |
---|
| 1369 | ! |
---|
| 1370 | ! IDID -> Reports on successfulness upon return: |
---|
| 1371 | ! = 1 for success |
---|
| 1372 | ! < 0 for error (value equals error code) |
---|
| 1373 | ! |
---|
| 1374 | ! ISTATUS(1) -> No. of function calls |
---|
| 1375 | ! ISTATUS(2) -> No. of jacobian calls |
---|
| 1376 | ! ISTATUS(3) -> No. of steps |
---|
| 1377 | ! ISTATUS(4) -> No. of accepted steps |
---|
| 1378 | ! ISTATUS(5) -> No. of rejected steps (except at very beginning) |
---|
| 1379 | ! ISTATUS(6) -> No. of LU decompositions |
---|
| 1380 | ! ISTATUS(7) -> No. of forward/backward substitutions |
---|
| 1381 | ! ISTATUS(8) -> No. of singular matrix decompositions |
---|
| 1382 | ! |
---|
| 1383 | ! RSTATUS(1) -> Texit,the time corresponding to the |
---|
| 1384 | ! computed Y upon return |
---|
| 1385 | ! RSTATUS(2) -> Hexit,last accepted step before exit |
---|
| 1386 | ! RSTATUS(3) -> Hnew,last predicted step (not yet taken) |
---|
| 1387 | ! For multiple restarts,use Hnew as Hstart |
---|
| 1388 | ! in the subsequent run |
---|
| 1389 | ! |
---|
| 1390 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1391 | |
---|
| 1392 | |
---|
| 1393 | !~~~> arguments |
---|
[3090] | 1394 | INTEGER, INTENT(IN) :: n |
---|
| 1395 | REAL(kind=dp), INTENT(INOUT):: y(n) |
---|
| 1396 | REAL(kind=dp), INTENT(IN) :: tstart, tend |
---|
| 1397 | REAL(kind=dp), INTENT(IN) :: abstol(n), reltol(n) |
---|
| 1398 | INTEGER, INTENT(IN) :: icntrl(20) |
---|
| 1399 | REAL(kind=dp), INTENT(IN) :: rcntrl(20) |
---|
| 1400 | INTEGER, INTENT(INOUT):: istatus(20) |
---|
| 1401 | REAL(kind=dp), INTENT(INOUT):: rstatus(20) |
---|
| 1402 | INTEGER, INTENT(OUT) :: ierr |
---|
| 1403 | !~~~> PARAMETERs of the rosenbrock method, up to 6 stages |
---|
| 1404 | INTEGER :: ros_s, rosmethod |
---|
| 1405 | INTEGER, PARAMETER :: rs2=1, rs3=2, rs4=3, rd3=4, rd4=5, rg3=6 |
---|
| 1406 | REAL(kind=dp):: ros_a(15), ros_c(15), ros_m(6), ros_e(6), & |
---|
| 1407 | ros_alpha(6), ros_gamma(6), ros_elo |
---|
[2933] | 1408 | LOGICAL :: ros_newf(6) |
---|
| 1409 | CHARACTER(len=12):: ros_name |
---|
| 1410 | !~~~> local variables |
---|
[3090] | 1411 | REAL(kind=dp):: roundoff, facmin, facmax, facrej, facsafe |
---|
| 1412 | REAL(kind=dp):: hmin, hmax, hstart |
---|
[2933] | 1413 | REAL(kind=dp):: texit |
---|
[3090] | 1414 | INTEGER :: i, uplimtol, max_no_steps |
---|
| 1415 | LOGICAL :: autonomous, vectortol |
---|
[2933] | 1416 | !~~~> PARAMETERs |
---|
[3090] | 1417 | REAL(kind=dp), PARAMETER :: zero = 0.0_dp, one = 1.0_dp |
---|
| 1418 | REAL(kind=dp), PARAMETER :: deltamin = 1.0e-5_dp |
---|
[2933] | 1419 | |
---|
| 1420 | !~~~> initialize statistics |
---|
| 1421 | istatus(1:8) = 0 |
---|
| 1422 | rstatus(1:3) = zero |
---|
| 1423 | |
---|
| 1424 | !~~~> autonomous or time dependent ode. default is time dependent. |
---|
| 1425 | autonomous = .not.(icntrl(1) == 0) |
---|
| 1426 | |
---|
| 1427 | !~~~> for scalar tolerances (icntrl(2).ne.0) the code uses abstol(1)and reltol(1) |
---|
| 1428 | ! For Vector tolerances (ICNTRL(2) == 0) the code uses AbsTol(1:N) and RelTol(1:N) |
---|
| 1429 | IF (icntrl(2) == 0)THEN |
---|
[3090] | 1430 | vectortol = .TRUE. |
---|
[2933] | 1431 | uplimtol = n |
---|
| 1432 | ELSE |
---|
[3090] | 1433 | vectortol = .FALSE. |
---|
[2933] | 1434 | uplimtol = 1 |
---|
| 1435 | ENDIF |
---|
| 1436 | |
---|
| 1437 | !~~~> initialize the particular rosenbrock method selected |
---|
| 1438 | select CASE (icntrl(3)) |
---|
| 1439 | CASE (1) |
---|
| 1440 | CALL ros2 |
---|
| 1441 | CASE (2) |
---|
| 1442 | CALL ros3 |
---|
| 1443 | CASE (3) |
---|
| 1444 | CALL ros4 |
---|
[3090] | 1445 | CASE (0, 4) |
---|
[2933] | 1446 | CALL rodas3 |
---|
| 1447 | CASE (5) |
---|
| 1448 | CALL rodas4 |
---|
| 1449 | CASE (6) |
---|
| 1450 | CALL rang3 |
---|
| 1451 | CASE default |
---|
| 1452 | PRINT *,'Unknown Rosenbrock method: ICNTRL(3) =',ICNTRL(3) |
---|
[3090] | 1453 | CALL ros_errormsg(- 2, tstart, zero, ierr) |
---|
[2933] | 1454 | RETURN |
---|
| 1455 | END select |
---|
| 1456 | |
---|
| 1457 | !~~~> the maximum number of steps admitted |
---|
| 1458 | IF (icntrl(4) == 0)THEN |
---|
| 1459 | max_no_steps = 200000 |
---|
| 1460 | ELSEIF (icntrl(4)> 0)THEN |
---|
| 1461 | max_no_steps=icntrl(4) |
---|
| 1462 | ELSE |
---|
| 1463 | PRINT *,'User-selected max no. of steps: ICNTRL(4) =',ICNTRL(4) |
---|
[3090] | 1464 | CALL ros_errormsg(- 1, tstart, zero, ierr) |
---|
[2933] | 1465 | RETURN |
---|
| 1466 | ENDIF |
---|
| 1467 | |
---|
| 1468 | !~~~> unit roundoff (1+ roundoff>1) |
---|
[3090] | 1469 | roundoff = epsilon(one) |
---|
[2933] | 1470 | |
---|
| 1471 | !~~~> lower bound on the step size: (positive value) |
---|
| 1472 | IF (rcntrl(1) == zero)THEN |
---|
| 1473 | hmin = zero |
---|
| 1474 | ELSEIF (rcntrl(1)> zero)THEN |
---|
| 1475 | hmin = rcntrl(1) |
---|
| 1476 | ELSE |
---|
| 1477 | PRINT *,'User-selected Hmin: RCNTRL(1) =',RCNTRL(1) |
---|
[3090] | 1478 | CALL ros_errormsg(- 3, tstart, zero, ierr) |
---|
[2933] | 1479 | RETURN |
---|
| 1480 | ENDIF |
---|
| 1481 | !~~~> upper bound on the step size: (positive value) |
---|
| 1482 | IF (rcntrl(2) == zero)THEN |
---|
| 1483 | hmax = abs(tend-tstart) |
---|
| 1484 | ELSEIF (rcntrl(2)> zero)THEN |
---|
[3090] | 1485 | hmax = min(abs(rcntrl(2)), abs(tend-tstart)) |
---|
[2933] | 1486 | ELSE |
---|
| 1487 | PRINT *,'User-selected Hmax: RCNTRL(2) =',RCNTRL(2) |
---|
[3090] | 1488 | CALL ros_errormsg(- 3, tstart, zero, ierr) |
---|
[2933] | 1489 | RETURN |
---|
| 1490 | ENDIF |
---|
| 1491 | !~~~> starting step size: (positive value) |
---|
| 1492 | IF (rcntrl(3) == zero)THEN |
---|
[3090] | 1493 | hstart = max(hmin, deltamin) |
---|
[2933] | 1494 | ELSEIF (rcntrl(3)> zero)THEN |
---|
[3090] | 1495 | hstart = min(abs(rcntrl(3)), abs(tend-tstart)) |
---|
[2933] | 1496 | ELSE |
---|
| 1497 | PRINT *,'User-selected Hstart: RCNTRL(3) =',RCNTRL(3) |
---|
[3090] | 1498 | CALL ros_errormsg(- 3, tstart, zero, ierr) |
---|
[2933] | 1499 | RETURN |
---|
| 1500 | ENDIF |
---|
| 1501 | !~~~> step size can be changed s.t. facmin < hnew/hold < facmax |
---|
| 1502 | IF (rcntrl(4) == zero)THEN |
---|
| 1503 | facmin = 0.2_dp |
---|
| 1504 | ELSEIF (rcntrl(4)> zero)THEN |
---|
| 1505 | facmin = rcntrl(4) |
---|
| 1506 | ELSE |
---|
| 1507 | PRINT *,'User-selected FacMin: RCNTRL(4) =',RCNTRL(4) |
---|
[3090] | 1508 | CALL ros_errormsg(- 4, tstart, zero, ierr) |
---|
[2933] | 1509 | RETURN |
---|
| 1510 | ENDIF |
---|
| 1511 | IF (rcntrl(5) == zero)THEN |
---|
| 1512 | facmax = 6.0_dp |
---|
| 1513 | ELSEIF (rcntrl(5)> zero)THEN |
---|
| 1514 | facmax = rcntrl(5) |
---|
| 1515 | ELSE |
---|
| 1516 | PRINT *,'User-selected FacMax: RCNTRL(5) =',RCNTRL(5) |
---|
[3090] | 1517 | CALL ros_errormsg(- 4, tstart, zero, ierr) |
---|
[2933] | 1518 | RETURN |
---|
| 1519 | ENDIF |
---|
| 1520 | !~~~> facrej: factor to decrease step after 2 succesive rejections |
---|
| 1521 | IF (rcntrl(6) == zero)THEN |
---|
| 1522 | facrej = 0.1_dp |
---|
| 1523 | ELSEIF (rcntrl(6)> zero)THEN |
---|
| 1524 | facrej = rcntrl(6) |
---|
| 1525 | ELSE |
---|
| 1526 | PRINT *,'User-selected FacRej: RCNTRL(6) =',RCNTRL(6) |
---|
[3090] | 1527 | CALL ros_errormsg(- 4, tstart, zero, ierr) |
---|
[2933] | 1528 | RETURN |
---|
| 1529 | ENDIF |
---|
| 1530 | !~~~> facsafe: safety factor in the computation of new step size |
---|
| 1531 | IF (rcntrl(7) == zero)THEN |
---|
| 1532 | facsafe = 0.9_dp |
---|
| 1533 | ELSEIF (rcntrl(7)> zero)THEN |
---|
| 1534 | facsafe = rcntrl(7) |
---|
| 1535 | ELSE |
---|
| 1536 | PRINT *,'User-selected FacSafe: RCNTRL(7) =',RCNTRL(7) |
---|
[3090] | 1537 | CALL ros_errormsg(- 4, tstart, zero, ierr) |
---|
[2933] | 1538 | RETURN |
---|
| 1539 | ENDIF |
---|
| 1540 | !~~~> check IF tolerances are reasonable |
---|
[3090] | 1541 | DO i=1, uplimtol |
---|
| 1542 | IF ((abstol(i)<= zero).or. (reltol(i)<= 10.0_dp* roundoff)& |
---|
[2933] | 1543 | .or. (reltol(i)>= 1.0_dp))THEN |
---|
| 1544 | PRINT *,' AbsTol(',i,') = ',AbsTol(i) |
---|
| 1545 | PRINT *,' RelTol(',i,') = ',RelTol(i) |
---|
[3090] | 1546 | CALL ros_errormsg(- 5, tstart, zero, ierr) |
---|
[2933] | 1547 | RETURN |
---|
| 1548 | ENDIF |
---|
| 1549 | ENDDO |
---|
| 1550 | |
---|
| 1551 | |
---|
| 1552 | !~~~> CALL rosenbrock method |
---|
[3090] | 1553 | CALL ros_integrator(y, tstart, tend, texit, & |
---|
| 1554 | abstol, reltol, & |
---|
[2933] | 1555 | ! Integration parameters |
---|
[3090] | 1556 | autonomous, vectortol, max_no_steps, & |
---|
| 1557 | roundoff, hmin, hmax, hstart, & |
---|
| 1558 | facmin, facmax, facrej, facsafe, & |
---|
[2933] | 1559 | ! Error indicator |
---|
| 1560 | ierr) |
---|
| 1561 | |
---|
| 1562 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1563 | CONTAINS ! SUBROUTINEs internal to rosenbrock |
---|
| 1564 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1565 | |
---|
| 1566 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
[3090] | 1567 | SUBROUTINE ros_errormsg(code, t, h, ierr) |
---|
[2933] | 1568 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1569 | ! Handles all error messages |
---|
| 1570 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1571 | |
---|
[3090] | 1572 | REAL(kind=dp), INTENT(IN):: t, h |
---|
| 1573 | INTEGER, INTENT(IN) :: code |
---|
| 1574 | INTEGER, INTENT(OUT):: ierr |
---|
[2933] | 1575 | |
---|
| 1576 | ierr = code |
---|
[3090] | 1577 | print * , & |
---|
[2933] | 1578 | 'Forced exit from Rosenbrock due to the following error:' |
---|
| 1579 | |
---|
| 1580 | select CASE (code) |
---|
[3090] | 1581 | CASE (- 1) |
---|
[2933] | 1582 | PRINT *,'--> Improper value for maximal no of steps' |
---|
[3090] | 1583 | CASE (- 2) |
---|
[2933] | 1584 | PRINT *,'--> Selected Rosenbrock method not implemented' |
---|
[3090] | 1585 | CASE (- 3) |
---|
[2933] | 1586 | PRINT *,'--> Hmin/Hmax/Hstart must be positive' |
---|
[3090] | 1587 | CASE (- 4) |
---|
[2933] | 1588 | PRINT *,'--> FacMin/FacMax/FacRej must be positive' |
---|
| 1589 | CASE (- 5) |
---|
| 1590 | PRINT *,'--> Improper tolerance values' |
---|
| 1591 | CASE (- 6) |
---|
| 1592 | PRINT *,'--> No of steps exceeds maximum bound' |
---|
| 1593 | CASE (- 7) |
---|
| 1594 | PRINT *,'--> Step size too small: T + 10*H = T',& |
---|
| 1595 | ' or H < Roundoff' |
---|
[3090] | 1596 | CASE (- 8) |
---|
[2933] | 1597 | PRINT *,'--> Matrix is repeatedly singular' |
---|
| 1598 | CASE default |
---|
| 1599 | PRINT *,'Unknown Error code: ',Code |
---|
| 1600 | END select |
---|
| 1601 | |
---|
[3090] | 1602 | print * , "t=", t, "and h=", h |
---|
[2933] | 1603 | |
---|
| 1604 | END SUBROUTINE ros_errormsg |
---|
| 1605 | |
---|
| 1606 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
[3090] | 1607 | SUBROUTINE ros_integrator (y, tstart, tend, t, & |
---|
| 1608 | abstol, reltol, & |
---|
[2933] | 1609 | !~~~> integration PARAMETERs |
---|
[3090] | 1610 | autonomous, vectortol, max_no_steps, & |
---|
| 1611 | roundoff, hmin, hmax, hstart, & |
---|
| 1612 | facmin, facmax, facrej, facsafe, & |
---|
[2933] | 1613 | !~~~> error indicator |
---|
| 1614 | ierr) |
---|
| 1615 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1616 | ! Template for the implementation of a generic Rosenbrock method |
---|
| 1617 | ! defined by ros_S (no of stages) |
---|
| 1618 | ! and its coefficients ros_{A,C,M,E,Alpha,Gamma} |
---|
| 1619 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1620 | |
---|
| 1621 | |
---|
| 1622 | !~~~> input: the initial condition at tstart; output: the solution at t |
---|
[3090] | 1623 | REAL(kind=dp), INTENT(INOUT):: y(n) |
---|
[2933] | 1624 | !~~~> input: integration interval |
---|
[3090] | 1625 | REAL(kind=dp), INTENT(IN):: tstart, tend |
---|
| 1626 | !~~~> output: time at which the solution is RETURNed (t=tendIF success) |
---|
| 1627 | REAL(kind=dp), INTENT(OUT):: t |
---|
[2933] | 1628 | !~~~> input: tolerances |
---|
[3090] | 1629 | REAL(kind=dp), INTENT(IN):: abstol(n), reltol(n) |
---|
[2933] | 1630 | !~~~> input: integration PARAMETERs |
---|
[3090] | 1631 | LOGICAL, INTENT(IN):: autonomous, vectortol |
---|
| 1632 | REAL(kind=dp), INTENT(IN):: hstart, hmin, hmax |
---|
| 1633 | INTEGER, INTENT(IN):: max_no_steps |
---|
| 1634 | REAL(kind=dp), INTENT(IN):: roundoff, facmin, facmax, facrej, facsafe |
---|
[2933] | 1635 | !~~~> output: error indicator |
---|
[3090] | 1636 | INTEGER, INTENT(OUT):: ierr |
---|
[2933] | 1637 | ! ~~~~ Local variables |
---|
[3090] | 1638 | REAL(kind=dp):: ynew(n), fcn0(n), fcn(n) |
---|
| 1639 | REAL(kind=dp):: k(n* ros_s), dfdt(n) |
---|
[2933] | 1640 | #ifdef full_algebra |
---|
[3090] | 1641 | REAL(kind=dp):: jac0(n, n), ghimj(n, n) |
---|
[2933] | 1642 | #else |
---|
[3090] | 1643 | REAL(kind=dp):: jac0(lu_nonzero), ghimj(lu_nonzero) |
---|
[2933] | 1644 | #endif |
---|
[3090] | 1645 | REAL(kind=dp):: h, hnew, hc, hg, fac, tau |
---|
| 1646 | REAL(kind=dp):: err, yerr(n) |
---|
| 1647 | INTEGER :: pivot(n), direction, ioffset, j, istage |
---|
| 1648 | LOGICAL :: rejectlasth, rejectmoreh, singular |
---|
[2933] | 1649 | !~~~> local PARAMETERs |
---|
[3090] | 1650 | REAL(kind=dp), PARAMETER :: zero = 0.0_dp, one = 1.0_dp |
---|
| 1651 | REAL(kind=dp), PARAMETER :: deltamin = 1.0e-5_dp |
---|
[2933] | 1652 | !~~~> locally called FUNCTIONs |
---|
| 1653 | ! REAL(kind=dp) WLAMCH |
---|
| 1654 | ! EXTERNAL WLAMCH |
---|
| 1655 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1656 | |
---|
| 1657 | |
---|
| 1658 | !~~~> initial preparations |
---|
| 1659 | t = tstart |
---|
| 1660 | rstatus(nhexit) = zero |
---|
[3090] | 1661 | h = min( max(abs(hmin), abs(hstart)), abs(hmax)) |
---|
| 1662 | IF (abs(h)<= 10.0_dp* roundoff)h = deltamin |
---|
[2933] | 1663 | |
---|
[3090] | 1664 | IF (tend >= tstart)THEN |
---|
[2933] | 1665 | direction = + 1 |
---|
| 1666 | ELSE |
---|
| 1667 | direction = - 1 |
---|
| 1668 | ENDIF |
---|
[3090] | 1669 | h = direction* h |
---|
[2933] | 1670 | |
---|
[3090] | 1671 | rejectlasth=.FALSE. |
---|
| 1672 | rejectmoreh=.FALSE. |
---|
[2933] | 1673 | |
---|
| 1674 | !~~~> time loop begins below |
---|
| 1675 | |
---|
[3090] | 1676 | timeloop: DO WHILE((direction > 0).and.((t- tend) + roundoff <= zero)& |
---|
| 1677 | .or. (direction < 0).and.((tend-t) + roundoff <= zero)) |
---|
[2933] | 1678 | |
---|
[3090] | 1679 | IF (istatus(nstp)> max_no_steps)THEN ! too many steps |
---|
| 1680 | CALL ros_errormsg(- 6, t, h, ierr) |
---|
[2933] | 1681 | RETURN |
---|
| 1682 | ENDIF |
---|
[3090] | 1683 | IF (((t+ 0.1_dp* h) == t).or.(h <= roundoff))THEN ! step size too small |
---|
| 1684 | CALL ros_errormsg(- 7, t, h, ierr) |
---|
[2933] | 1685 | RETURN |
---|
| 1686 | ENDIF |
---|
| 1687 | |
---|
| 1688 | !~~~> limit h IF necessary to avoid going beyond tend |
---|
[3090] | 1689 | h = min(h, abs(tend-t)) |
---|
[2933] | 1690 | |
---|
| 1691 | !~~~> compute the FUNCTION at current time |
---|
[3090] | 1692 | CALL funtemplate(t, y, fcn0) |
---|
| 1693 | istatus(nfun) = istatus(nfun) + 1 |
---|
[2933] | 1694 | |
---|
| 1695 | !~~~> compute the FUNCTION derivative with respect to t |
---|
| 1696 | IF (.not.autonomous)THEN |
---|
[3090] | 1697 | CALL ros_funtimederivative(t, roundoff, y, & |
---|
| 1698 | fcn0, dfdt) |
---|
[2933] | 1699 | ENDIF |
---|
| 1700 | |
---|
| 1701 | !~~~> compute the jacobian at current time |
---|
[3090] | 1702 | CALL jactemplate(t, y, jac0) |
---|
| 1703 | istatus(njac) = istatus(njac) + 1 |
---|
[2933] | 1704 | |
---|
| 1705 | !~~~> repeat step calculation until current step accepted |
---|
| 1706 | untilaccepted: do |
---|
| 1707 | |
---|
[3090] | 1708 | CALL ros_preparematrix(h, direction, ros_gamma(1), & |
---|
| 1709 | jac0, ghimj, pivot, singular) |
---|
[2933] | 1710 | IF (singular)THEN ! more than 5 consecutive failed decompositions |
---|
[3090] | 1711 | CALL ros_errormsg(- 8, t, h, ierr) |
---|
[2933] | 1712 | RETURN |
---|
| 1713 | ENDIF |
---|
| 1714 | |
---|
| 1715 | !~~~> compute the stages |
---|
[3090] | 1716 | stage: DO istage = 1, ros_s |
---|
[2933] | 1717 | |
---|
| 1718 | ! current istage offset. current istage vector is k(ioffset+ 1:ioffset+ n) |
---|
[3090] | 1719 | ioffset = n* (istage-1) |
---|
[2933] | 1720 | |
---|
| 1721 | ! for the 1st istage the FUNCTION has been computed previously |
---|
[3090] | 1722 | IF (istage == 1)THEN |
---|
| 1723 | !slim: CALL wcopy(n, fcn0, 1, fcn, 1) |
---|
[3249] | 1724 | fcn(1:n) = fcn0(1:n) |
---|
[2933] | 1725 | ! istage>1 and a new FUNCTION evaluation is needed at the current istage |
---|
| 1726 | ELSEIF(ros_newf(istage))THEN |
---|
[3090] | 1727 | !slim: CALL wcopy(n, y, 1, ynew, 1) |
---|
[3249] | 1728 | ynew(1:n) = y(1:n) |
---|
[3090] | 1729 | DO j = 1, istage-1 |
---|
| 1730 | CALL waxpy(n, ros_a((istage-1) * (istage-2) /2+ j), & |
---|
| 1731 | k(n* (j- 1) + 1), 1, ynew, 1) |
---|
[2933] | 1732 | ENDDO |
---|
[3090] | 1733 | tau = t + ros_alpha(istage) * direction* h |
---|
| 1734 | CALL funtemplate(tau, ynew, fcn) |
---|
| 1735 | istatus(nfun) = istatus(nfun) + 1 |
---|
[2933] | 1736 | ENDIF ! IF istage == 1 ELSEIF ros_newf(istage) |
---|
[3090] | 1737 | !slim: CALL wcopy(n, fcn, 1, k(ioffset+ 1), 1) |
---|
[2933] | 1738 | k(ioffset+ 1:ioffset+ n) = fcn(1:n) |
---|
[3090] | 1739 | DO j = 1, istage-1 |
---|
| 1740 | hc = ros_c((istage-1) * (istage-2) /2+ j) /(direction* h) |
---|
| 1741 | CALL waxpy(n, hc, k(n* (j- 1) + 1), 1, k(ioffset+ 1), 1) |
---|
[2933] | 1742 | ENDDO |
---|
| 1743 | IF ((.not. autonomous).and.(ros_gamma(istage).ne.zero))THEN |
---|
[3090] | 1744 | hg = direction* h* ros_gamma(istage) |
---|
| 1745 | CALL waxpy(n, hg, dfdt, 1, k(ioffset+ 1), 1) |
---|
[2933] | 1746 | ENDIF |
---|
[3090] | 1747 | CALL ros_solve(ghimj, pivot, k(ioffset+ 1)) |
---|
[2933] | 1748 | |
---|
| 1749 | END DO stage |
---|
| 1750 | |
---|
| 1751 | |
---|
| 1752 | !~~~> compute the new solution |
---|
[3090] | 1753 | !slim: CALL wcopy(n, y, 1, ynew, 1) |
---|
[2933] | 1754 | ynew(1:n) = y(1:n) |
---|
[3090] | 1755 | DO j=1, ros_s |
---|
| 1756 | CALL waxpy(n, ros_m(j), k(n* (j- 1) + 1), 1, ynew, 1) |
---|
[2933] | 1757 | ENDDO |
---|
| 1758 | |
---|
| 1759 | !~~~> compute the error estimation |
---|
[3090] | 1760 | !slim: CALL wscal(n, zero, yerr, 1) |
---|
[2933] | 1761 | yerr(1:n) = zero |
---|
[3090] | 1762 | DO j=1, ros_s |
---|
| 1763 | CALL waxpy(n, ros_e(j), k(n* (j- 1) + 1), 1, yerr, 1) |
---|
[2933] | 1764 | ENDDO |
---|
[3090] | 1765 | err = ros_errornorm(y, ynew, yerr, abstol, reltol, vectortol) |
---|
[2933] | 1766 | |
---|
| 1767 | !~~~> new step size is bounded by facmin <= hnew/h <= facmax |
---|
[3090] | 1768 | fac = min(facmax, max(facmin, facsafe/err** (one/ros_elo))) |
---|
| 1769 | hnew = h* fac |
---|
[2933] | 1770 | |
---|
| 1771 | !~~~> check the error magnitude and adjust step size |
---|
[3090] | 1772 | istatus(nstp) = istatus(nstp) + 1 |
---|
| 1773 | IF ((err <= one).or.(h <= hmin))THEN !~~~> accept step |
---|
| 1774 | istatus(nacc) = istatus(nacc) + 1 |
---|
| 1775 | !slim: CALL wcopy(n, ynew, 1, y, 1) |
---|
[2933] | 1776 | y(1:n) = ynew(1:n) |
---|
[3090] | 1777 | t = t + direction* h |
---|
| 1778 | hnew = max(hmin, min(hnew, hmax)) |
---|
[2933] | 1779 | IF (rejectlasth)THEN ! no step size increase after a rejected step |
---|
[3090] | 1780 | hnew = min(hnew, h) |
---|
[2933] | 1781 | ENDIF |
---|
| 1782 | rstatus(nhexit) = h |
---|
| 1783 | rstatus(nhnew) = hnew |
---|
| 1784 | rstatus(ntexit) = t |
---|
[3090] | 1785 | rejectlasth = .FALSE. |
---|
| 1786 | rejectmoreh = .FALSE. |
---|
[2933] | 1787 | h = hnew |
---|
| 1788 | exit untilaccepted ! exit the loop: WHILE step not accepted |
---|
| 1789 | ELSE !~~~> reject step |
---|
| 1790 | IF (rejectmoreh)THEN |
---|
[3090] | 1791 | hnew = h* facrej |
---|
[2933] | 1792 | ENDIF |
---|
| 1793 | rejectmoreh = rejectlasth |
---|
[3090] | 1794 | rejectlasth = .TRUE. |
---|
[2933] | 1795 | h = hnew |
---|
[3090] | 1796 | IF (istatus(nacc)>= 1) istatus(nrej) = istatus(nrej) + 1 |
---|
[2933] | 1797 | ENDIF ! err <= 1 |
---|
| 1798 | |
---|
| 1799 | END DO untilaccepted |
---|
| 1800 | |
---|
| 1801 | END DO timeloop |
---|
| 1802 | |
---|
| 1803 | !~~~> succesful exit |
---|
| 1804 | ierr = 1 !~~~> the integration was successful |
---|
| 1805 | |
---|
| 1806 | END SUBROUTINE ros_integrator |
---|
| 1807 | |
---|
| 1808 | |
---|
| 1809 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
[3090] | 1810 | REAL(kind=dp)FUNCTION ros_errornorm(y, ynew, yerr, & |
---|
| 1811 | abstol, reltol, vectortol) |
---|
[2933] | 1812 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1813 | !~~~> computes the "scaled norm" of the error vector yerr |
---|
| 1814 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1815 | |
---|
| 1816 | ! Input arguments |
---|
[3090] | 1817 | REAL(kind=dp), INTENT(IN):: y(n), ynew(n), & |
---|
| 1818 | yerr(n), abstol(n), reltol(n) |
---|
| 1819 | LOGICAL, INTENT(IN):: vectortol |
---|
[2933] | 1820 | ! Local variables |
---|
[3090] | 1821 | REAL(kind=dp):: err, scale, ymax |
---|
[2933] | 1822 | INTEGER :: i |
---|
[3090] | 1823 | REAL(kind=dp), PARAMETER :: zero = 0.0_dp |
---|
[2933] | 1824 | |
---|
| 1825 | err = zero |
---|
[3090] | 1826 | DO i=1, n |
---|
| 1827 | ymax = max(abs(y(i)), abs(ynew(i))) |
---|
[2933] | 1828 | IF (vectortol)THEN |
---|
[3090] | 1829 | scale = abstol(i) + reltol(i) * ymax |
---|
[2933] | 1830 | ELSE |
---|
[3090] | 1831 | scale = abstol(1) + reltol(1) * ymax |
---|
[2933] | 1832 | ENDIF |
---|
[3090] | 1833 | err = err+ (yerr(i) /scale) ** 2 |
---|
[2933] | 1834 | ENDDO |
---|
| 1835 | err = sqrt(err/n) |
---|
| 1836 | |
---|
[3090] | 1837 | ros_errornorm = max(err, 1.0d-10) |
---|
[2933] | 1838 | |
---|
| 1839 | END FUNCTION ros_errornorm |
---|
| 1840 | |
---|
| 1841 | |
---|
| 1842 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
[3090] | 1843 | SUBROUTINE ros_funtimederivative(t, roundoff, y, & |
---|
| 1844 | fcn0, dfdt) |
---|
[2933] | 1845 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1846 | !~~~> the time partial derivative of the FUNCTION by finite differences |
---|
| 1847 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1848 | |
---|
| 1849 | !~~~> input arguments |
---|
[3090] | 1850 | REAL(kind=dp), INTENT(IN):: t, roundoff, y(n), fcn0(n) |
---|
[2933] | 1851 | !~~~> output arguments |
---|
[3090] | 1852 | REAL(kind=dp), INTENT(OUT):: dfdt(n) |
---|
[2933] | 1853 | !~~~> local variables |
---|
| 1854 | REAL(kind=dp):: delta |
---|
[3090] | 1855 | REAL(kind=dp), PARAMETER :: one = 1.0_dp, deltamin = 1.0e-6_dp |
---|
[2933] | 1856 | |
---|
[3090] | 1857 | delta = sqrt(roundoff) * max(deltamin, abs(t)) |
---|
| 1858 | CALL funtemplate(t+ delta, y, dfdt) |
---|
| 1859 | istatus(nfun) = istatus(nfun) + 1 |
---|
| 1860 | CALL waxpy(n, (- one), fcn0, 1, dfdt, 1) |
---|
| 1861 | CALL wscal(n, (one/delta), dfdt, 1) |
---|
[2933] | 1862 | |
---|
| 1863 | END SUBROUTINE ros_funtimederivative |
---|
| 1864 | |
---|
| 1865 | |
---|
| 1866 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
[3090] | 1867 | SUBROUTINE ros_preparematrix(h, direction, gam, & |
---|
| 1868 | jac0, ghimj, pivot, singular) |
---|
[2933] | 1869 | ! --- --- --- --- --- --- --- --- --- --- --- --- --- |
---|
| 1870 | ! Prepares the LHS matrix for stage calculations |
---|
| 1871 | ! 1. Construct Ghimj = 1/(H*ham) - Jac0 |
---|
| 1872 | ! "(Gamma H) Inverse Minus Jacobian" |
---|
| 1873 | ! 2. Repeat LU decomposition of Ghimj until successful. |
---|
| 1874 | ! -half the step size if LU decomposition fails and retry |
---|
| 1875 | ! -exit after 5 consecutive fails |
---|
| 1876 | ! --- --- --- --- --- --- --- --- --- --- --- --- --- |
---|
| 1877 | |
---|
| 1878 | !~~~> input arguments |
---|
| 1879 | #ifdef full_algebra |
---|
[3090] | 1880 | REAL(kind=dp), INTENT(IN):: jac0(n, n) |
---|
[2933] | 1881 | #else |
---|
[3090] | 1882 | REAL(kind=dp), INTENT(IN):: jac0(lu_nonzero) |
---|
[2933] | 1883 | #endif |
---|
[3090] | 1884 | REAL(kind=dp), INTENT(IN):: gam |
---|
| 1885 | INTEGER, INTENT(IN):: direction |
---|
[2933] | 1886 | !~~~> output arguments |
---|
| 1887 | #ifdef full_algebra |
---|
[3090] | 1888 | REAL(kind=dp), INTENT(OUT):: ghimj(n, n) |
---|
[2933] | 1889 | #else |
---|
[3090] | 1890 | REAL(kind=dp), INTENT(OUT):: ghimj(lu_nonzero) |
---|
[2933] | 1891 | #endif |
---|
[3090] | 1892 | LOGICAL, INTENT(OUT):: singular |
---|
| 1893 | INTEGER, INTENT(OUT):: pivot(n) |
---|
[2933] | 1894 | !~~~> inout arguments |
---|
[3090] | 1895 | REAL(kind=dp), INTENT(INOUT):: h ! step size is decreased when lu fails |
---|
[2933] | 1896 | !~~~> local variables |
---|
[3090] | 1897 | INTEGER :: i, ising, nconsecutive |
---|
[2933] | 1898 | REAL(kind=dp):: ghinv |
---|
[3090] | 1899 | REAL(kind=dp), PARAMETER :: one = 1.0_dp, half = 0.5_dp |
---|
[2933] | 1900 | |
---|
| 1901 | nconsecutive = 0 |
---|
[3090] | 1902 | singular = .TRUE. |
---|
[2933] | 1903 | |
---|
| 1904 | DO WHILE (singular) |
---|
| 1905 | |
---|
[3090] | 1906 | !~~~> construct ghimj = 1/(h* gam) - jac0 |
---|
[2933] | 1907 | #ifdef full_algebra |
---|
[3090] | 1908 | !slim: CALL wcopy(n* n, jac0, 1, ghimj, 1) |
---|
| 1909 | !slim: CALL wscal(n* n, (- one), ghimj, 1) |
---|
[2933] | 1910 | ghimj = - jac0 |
---|
[3090] | 1911 | ghinv = one/(direction* h* gam) |
---|
| 1912 | DO i=1, n |
---|
| 1913 | ghimj(i, i) = ghimj(i, i) + ghinv |
---|
[2933] | 1914 | ENDDO |
---|
| 1915 | #else |
---|
[3090] | 1916 | !slim: CALL wcopy(lu_nonzero, jac0, 1, ghimj, 1) |
---|
| 1917 | !slim: CALL wscal(lu_nonzero, (- one), ghimj, 1) |
---|
[2933] | 1918 | ghimj(1:lu_nonzero) = - jac0(1:lu_nonzero) |
---|
[3090] | 1919 | ghinv = one/(direction* h* gam) |
---|
| 1920 | DO i=1, n |
---|
| 1921 | ghimj(lu_diag(i)) = ghimj(lu_diag(i)) + ghinv |
---|
[2933] | 1922 | ENDDO |
---|
| 1923 | #endif |
---|
| 1924 | !~~~> compute lu decomposition |
---|
[3090] | 1925 | CALL ros_decomp( ghimj, pivot, ising) |
---|
[2933] | 1926 | IF (ising == 0)THEN |
---|
| 1927 | !~~~> IF successful done |
---|
[3090] | 1928 | singular = .FALSE. |
---|
[2933] | 1929 | ELSE ! ising .ne. 0 |
---|
| 1930 | !~~~> IF unsuccessful half the step size; IF 5 consecutive fails THEN RETURN |
---|
[3090] | 1931 | istatus(nsng) = istatus(nsng) + 1 |
---|
[2933] | 1932 | nconsecutive = nconsecutive+1 |
---|
[3090] | 1933 | singular = .TRUE. |
---|
[2933] | 1934 | PRINT*,'Warning: LU Decomposition returned ISING = ',ISING |
---|
| 1935 | IF (nconsecutive <= 5)THEN ! less than 5 consecutive failed decompositions |
---|
[3090] | 1936 | h = h* half |
---|
[2933] | 1937 | ELSE ! more than 5 consecutive failed decompositions |
---|
| 1938 | RETURN |
---|
| 1939 | ENDIF ! nconsecutive |
---|
| 1940 | ENDIF ! ising |
---|
| 1941 | |
---|
| 1942 | END DO ! WHILE singular |
---|
| 1943 | |
---|
| 1944 | END SUBROUTINE ros_preparematrix |
---|
| 1945 | |
---|
| 1946 | |
---|
| 1947 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
[3090] | 1948 | SUBROUTINE ros_decomp( a, pivot, ising) |
---|
[2933] | 1949 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1950 | ! Template for the LU decomposition |
---|
| 1951 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1952 | !~~~> inout variables |
---|
| 1953 | #ifdef full_algebra |
---|
[3090] | 1954 | REAL(kind=dp), INTENT(INOUT):: a(n, n) |
---|
[2933] | 1955 | #else |
---|
[3090] | 1956 | REAL(kind=dp), INTENT(INOUT):: a(lu_nonzero) |
---|
[2933] | 1957 | #endif |
---|
| 1958 | !~~~> output variables |
---|
[3090] | 1959 | INTEGER, INTENT(OUT):: pivot(n), ising |
---|
[2933] | 1960 | |
---|
| 1961 | #ifdef full_algebra |
---|
[3090] | 1962 | CALL dgetrf( n, n, a, n, pivot, ising) |
---|
[2933] | 1963 | #else |
---|
[3090] | 1964 | CALL kppdecomp(a, ising) |
---|
[2933] | 1965 | pivot(1) = 1 |
---|
| 1966 | #endif |
---|
[3090] | 1967 | istatus(ndec) = istatus(ndec) + 1 |
---|
[2933] | 1968 | |
---|
| 1969 | END SUBROUTINE ros_decomp |
---|
| 1970 | |
---|
| 1971 | |
---|
| 1972 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
[3090] | 1973 | SUBROUTINE ros_solve( a, pivot, b) |
---|
[2933] | 1974 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1975 | ! Template for the forward/backward substitution (using pre-computed LU decomposition) |
---|
| 1976 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 1977 | !~~~> input variables |
---|
| 1978 | #ifdef full_algebra |
---|
[3090] | 1979 | REAL(kind=dp), INTENT(IN):: a(n, n) |
---|
[2933] | 1980 | INTEGER :: ising |
---|
| 1981 | #else |
---|
[3090] | 1982 | REAL(kind=dp), INTENT(IN):: a(lu_nonzero) |
---|
[2933] | 1983 | #endif |
---|
[3090] | 1984 | INTEGER, INTENT(IN):: pivot(n) |
---|
[2933] | 1985 | !~~~> inout variables |
---|
[3090] | 1986 | REAL(kind=dp), INTENT(INOUT):: b(n) |
---|
[2933] | 1987 | |
---|
| 1988 | #ifdef full_algebra |
---|
| 1989 | CALL DGETRS( 'N',N ,1,A,N,Pivot,b,N,ISING) |
---|
[3090] | 1990 | IF (info < 0)THEN |
---|
| 1991 | print* , "error in dgetrs. ising=", ising |
---|
[2933] | 1992 | ENDIF |
---|
| 1993 | #else |
---|
[3090] | 1994 | CALL kppsolve( a, b) |
---|
[2933] | 1995 | #endif |
---|
| 1996 | |
---|
[3090] | 1997 | istatus(nsol) = istatus(nsol) + 1 |
---|
[2933] | 1998 | |
---|
| 1999 | END SUBROUTINE ros_solve |
---|
| 2000 | |
---|
| 2001 | |
---|
| 2002 | |
---|
| 2003 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2004 | SUBROUTINE ros2 |
---|
| 2005 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2006 | ! --- AN L-STABLE METHOD,2 stages,order 2 |
---|
| 2007 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2008 | |
---|
| 2009 | double precision g |
---|
| 2010 | |
---|
| 2011 | g = 1.0_dp + 1.0_dp/sqrt(2.0_dp) |
---|
| 2012 | rosmethod = rs2 |
---|
| 2013 | !~~~> name of the method |
---|
| 2014 | ros_Name = 'ROS-2' |
---|
| 2015 | !~~~> number of stages |
---|
| 2016 | ros_s = 2 |
---|
| 2017 | |
---|
| 2018 | !~~~> the coefficient matrices a and c are strictly lower triangular. |
---|
| 2019 | ! The lower triangular (subdiagonal) elements are stored in row-wise order: |
---|
| 2020 | ! A(2,1) = ros_A(1),A(3,1) =ros_A(2),A(3,2) =ros_A(3),etc. |
---|
| 2021 | ! The general mapping formula is: |
---|
| 2022 | ! A(i,j) = ros_A( (i-1)*(i-2)/2 + j) |
---|
| 2023 | ! C(i,j) = ros_C( (i-1)*(i-2)/2 + j) |
---|
| 2024 | |
---|
[3090] | 2025 | ros_a(1) = (1.0_dp) /g |
---|
| 2026 | ros_c(1) = (- 2.0_dp) /g |
---|
[2933] | 2027 | !~~~> does the stage i require a new FUNCTION evaluation (ros_newf(i) =true) |
---|
| 2028 | ! or does it re-use the function evaluation from stage i-1 (ros_NewF(i) =FALSE) |
---|
[3090] | 2029 | ros_newf(1) = .TRUE. |
---|
| 2030 | ros_newf(2) = .TRUE. |
---|
[2933] | 2031 | !~~~> m_i = coefficients for new step solution |
---|
[3090] | 2032 | ros_m(1) = (3.0_dp) /(2.0_dp* g) |
---|
| 2033 | ros_m(2) = (1.0_dp) /(2.0_dp* g) |
---|
[2933] | 2034 | ! E_i = Coefficients for error estimator |
---|
[3090] | 2035 | ros_e(1) = 1.0_dp/(2.0_dp* g) |
---|
| 2036 | ros_e(2) = 1.0_dp/(2.0_dp* g) |
---|
| 2037 | !~~~> ros_elo = estimator of local order - the minimum between the |
---|
[2933] | 2038 | ! main and the embedded scheme orders plus one |
---|
| 2039 | ros_elo = 2.0_dp |
---|
[3090] | 2040 | !~~~> y_stage_i ~ y( t + h* alpha_i) |
---|
[2933] | 2041 | ros_alpha(1) = 0.0_dp |
---|
| 2042 | ros_alpha(2) = 1.0_dp |
---|
[3090] | 2043 | !~~~> gamma_i = \sum_j gamma_{i, j} |
---|
[2933] | 2044 | ros_gamma(1) = g |
---|
[3090] | 2045 | ros_gamma(2) = -g |
---|
[2933] | 2046 | |
---|
| 2047 | END SUBROUTINE ros2 |
---|
| 2048 | |
---|
| 2049 | |
---|
| 2050 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2051 | SUBROUTINE ros3 |
---|
| 2052 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2053 | ! --- AN L-STABLE METHOD,3 stages,order 3,2 function evaluations |
---|
| 2054 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2055 | |
---|
| 2056 | rosmethod = rs3 |
---|
| 2057 | !~~~> name of the method |
---|
| 2058 | ros_Name = 'ROS-3' |
---|
| 2059 | !~~~> number of stages |
---|
| 2060 | ros_s = 3 |
---|
| 2061 | |
---|
| 2062 | !~~~> the coefficient matrices a and c are strictly lower triangular. |
---|
| 2063 | ! The lower triangular (subdiagonal) elements are stored in row-wise order: |
---|
| 2064 | ! A(2,1) = ros_A(1),A(3,1) =ros_A(2),A(3,2) =ros_A(3),etc. |
---|
| 2065 | ! The general mapping formula is: |
---|
| 2066 | ! A(i,j) = ros_A( (i-1)*(i-2)/2 + j) |
---|
| 2067 | ! C(i,j) = ros_C( (i-1)*(i-2)/2 + j) |
---|
| 2068 | |
---|
| 2069 | ros_a(1) = 1.0_dp |
---|
| 2070 | ros_a(2) = 1.0_dp |
---|
| 2071 | ros_a(3) = 0.0_dp |
---|
| 2072 | |
---|
| 2073 | ros_c(1) = - 0.10156171083877702091975600115545e+01_dp |
---|
| 2074 | ros_c(2) = 0.40759956452537699824805835358067e+01_dp |
---|
| 2075 | ros_c(3) = 0.92076794298330791242156818474003e+01_dp |
---|
| 2076 | !~~~> does the stage i require a new FUNCTION evaluation (ros_newf(i) =true) |
---|
| 2077 | ! or does it re-use the function evaluation from stage i-1 (ros_NewF(i) =FALSE) |
---|
[3090] | 2078 | ros_newf(1) = .TRUE. |
---|
| 2079 | ros_newf(2) = .TRUE. |
---|
| 2080 | ros_newf(3) = .FALSE. |
---|
[2933] | 2081 | !~~~> m_i = coefficients for new step solution |
---|
| 2082 | ros_m(1) = 0.1e+01_dp |
---|
| 2083 | ros_m(2) = 0.61697947043828245592553615689730e+01_dp |
---|
| 2084 | ros_m(3) = - 0.42772256543218573326238373806514_dp |
---|
| 2085 | ! E_i = Coefficients for error estimator |
---|
| 2086 | ros_e(1) = 0.5_dp |
---|
| 2087 | ros_e(2) = - 0.29079558716805469821718236208017e+01_dp |
---|
| 2088 | ros_e(3) = 0.22354069897811569627360909276199_dp |
---|
[3090] | 2089 | !~~~> ros_elo = estimator of local order - the minimum between the |
---|
[2933] | 2090 | ! main and the embedded scheme orders plus 1 |
---|
| 2091 | ros_elo = 3.0_dp |
---|
[3090] | 2092 | !~~~> y_stage_i ~ y( t + h* alpha_i) |
---|
[2933] | 2093 | ros_alpha(1) = 0.0_dp |
---|
| 2094 | ros_alpha(2) = 0.43586652150845899941601945119356_dp |
---|
| 2095 | ros_alpha(3) = 0.43586652150845899941601945119356_dp |
---|
[3090] | 2096 | !~~~> gamma_i = \sum_j gamma_{i, j} |
---|
[2933] | 2097 | ros_gamma(1) = 0.43586652150845899941601945119356_dp |
---|
| 2098 | ros_gamma(2) = 0.24291996454816804366592249683314_dp |
---|
| 2099 | ros_gamma(3) = 0.21851380027664058511513169485832e+01_dp |
---|
| 2100 | |
---|
| 2101 | END SUBROUTINE ros3 |
---|
| 2102 | |
---|
| 2103 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2104 | |
---|
| 2105 | |
---|
| 2106 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2107 | SUBROUTINE ros4 |
---|
| 2108 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2109 | ! L-STABLE ROSENBROCK METHOD OF ORDER 4,WITH 4 STAGES |
---|
| 2110 | ! L-STABLE EMBEDDED ROSENBROCK METHOD OF ORDER 3 |
---|
| 2111 | ! |
---|
| 2112 | ! E. HAIRER AND G. WANNER,SOLVING ORDINARY DIFFERENTIAL |
---|
| 2113 | ! EQUATIONS II. STIFF AND DIFFERENTIAL-ALGEBRAIC PROBLEMS. |
---|
| 2114 | ! SPRINGER SERIES IN COMPUTATIONAL MATHEMATICS, |
---|
| 2115 | ! SPRINGER-VERLAG (1990) |
---|
| 2116 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2117 | |
---|
| 2118 | |
---|
| 2119 | rosmethod = rs4 |
---|
| 2120 | !~~~> name of the method |
---|
| 2121 | ros_Name = 'ROS-4' |
---|
| 2122 | !~~~> number of stages |
---|
| 2123 | ros_s = 4 |
---|
| 2124 | |
---|
| 2125 | !~~~> the coefficient matrices a and c are strictly lower triangular. |
---|
| 2126 | ! The lower triangular (subdiagonal) elements are stored in row-wise order: |
---|
| 2127 | ! A(2,1) = ros_A(1),A(3,1) =ros_A(2),A(3,2) =ros_A(3),etc. |
---|
| 2128 | ! The general mapping formula is: |
---|
| 2129 | ! A(i,j) = ros_A( (i-1)*(i-2)/2 + j) |
---|
| 2130 | ! C(i,j) = ros_C( (i-1)*(i-2)/2 + j) |
---|
| 2131 | |
---|
| 2132 | ros_a(1) = 0.2000000000000000e+01_dp |
---|
| 2133 | ros_a(2) = 0.1867943637803922e+01_dp |
---|
| 2134 | ros_a(3) = 0.2344449711399156_dp |
---|
| 2135 | ros_a(4) = ros_a(2) |
---|
| 2136 | ros_a(5) = ros_a(3) |
---|
| 2137 | ros_a(6) = 0.0_dp |
---|
| 2138 | |
---|
[3090] | 2139 | ros_c(1) = -0.7137615036412310e+01_dp |
---|
[2933] | 2140 | ros_c(2) = 0.2580708087951457e+01_dp |
---|
| 2141 | ros_c(3) = 0.6515950076447975_dp |
---|
[3090] | 2142 | ros_c(4) = -0.2137148994382534e+01_dp |
---|
| 2143 | ros_c(5) = -0.3214669691237626_dp |
---|
| 2144 | ros_c(6) = -0.6949742501781779_dp |
---|
[2933] | 2145 | !~~~> does the stage i require a new FUNCTION evaluation (ros_newf(i) =true) |
---|
| 2146 | ! or does it re-use the function evaluation from stage i-1 (ros_NewF(i) =FALSE) |
---|
[3090] | 2147 | ros_newf(1) = .TRUE. |
---|
| 2148 | ros_newf(2) = .TRUE. |
---|
| 2149 | ros_newf(3) = .TRUE. |
---|
| 2150 | ros_newf(4) = .FALSE. |
---|
[2933] | 2151 | !~~~> m_i = coefficients for new step solution |
---|
| 2152 | ros_m(1) = 0.2255570073418735e+01_dp |
---|
| 2153 | ros_m(2) = 0.2870493262186792_dp |
---|
| 2154 | ros_m(3) = 0.4353179431840180_dp |
---|
| 2155 | ros_m(4) = 0.1093502252409163e+01_dp |
---|
| 2156 | !~~~> e_i = coefficients for error estimator |
---|
[3090] | 2157 | ros_e(1) = -0.2815431932141155_dp |
---|
| 2158 | ros_e(2) = -0.7276199124938920e-01_dp |
---|
| 2159 | ros_e(3) = -0.1082196201495311_dp |
---|
| 2160 | ros_e(4) = -0.1093502252409163e+01_dp |
---|
| 2161 | !~~~> ros_elo = estimator of local order - the minimum between the |
---|
[2933] | 2162 | ! main and the embedded scheme orders plus 1 |
---|
| 2163 | ros_elo = 4.0_dp |
---|
[3090] | 2164 | !~~~> y_stage_i ~ y( t + h* alpha_i) |
---|
[2933] | 2165 | ros_alpha(1) = 0.0_dp |
---|
| 2166 | ros_alpha(2) = 0.1145640000000000e+01_dp |
---|
| 2167 | ros_alpha(3) = 0.6552168638155900_dp |
---|
| 2168 | ros_alpha(4) = ros_alpha(3) |
---|
[3090] | 2169 | !~~~> gamma_i = \sum_j gamma_{i, j} |
---|
[2933] | 2170 | ros_gamma(1) = 0.5728200000000000_dp |
---|
[3090] | 2171 | ros_gamma(2) = -0.1769193891319233e+01_dp |
---|
[2933] | 2172 | ros_gamma(3) = 0.7592633437920482_dp |
---|
[3090] | 2173 | ros_gamma(4) = -0.1049021087100450_dp |
---|
[2933] | 2174 | |
---|
| 2175 | END SUBROUTINE ros4 |
---|
| 2176 | |
---|
| 2177 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2178 | SUBROUTINE rodas3 |
---|
| 2179 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2180 | ! --- A STIFFLY-STABLE METHOD,4 stages,order 3 |
---|
| 2181 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2182 | |
---|
| 2183 | |
---|
| 2184 | rosmethod = rd3 |
---|
| 2185 | !~~~> name of the method |
---|
| 2186 | ros_Name = 'RODAS-3' |
---|
| 2187 | !~~~> number of stages |
---|
| 2188 | ros_s = 4 |
---|
| 2189 | |
---|
| 2190 | !~~~> the coefficient matrices a and c are strictly lower triangular. |
---|
| 2191 | ! The lower triangular (subdiagonal) elements are stored in row-wise order: |
---|
| 2192 | ! A(2,1) = ros_A(1),A(3,1) =ros_A(2),A(3,2) =ros_A(3),etc. |
---|
| 2193 | ! The general mapping formula is: |
---|
| 2194 | ! A(i,j) = ros_A( (i-1)*(i-2)/2 + j) |
---|
| 2195 | ! C(i,j) = ros_C( (i-1)*(i-2)/2 + j) |
---|
| 2196 | |
---|
| 2197 | ros_a(1) = 0.0_dp |
---|
| 2198 | ros_a(2) = 2.0_dp |
---|
| 2199 | ros_a(3) = 0.0_dp |
---|
| 2200 | ros_a(4) = 2.0_dp |
---|
| 2201 | ros_a(5) = 0.0_dp |
---|
| 2202 | ros_a(6) = 1.0_dp |
---|
| 2203 | |
---|
| 2204 | ros_c(1) = 4.0_dp |
---|
| 2205 | ros_c(2) = 1.0_dp |
---|
[3090] | 2206 | ros_c(3) = -1.0_dp |
---|
[2933] | 2207 | ros_c(4) = 1.0_dp |
---|
[3090] | 2208 | ros_c(5) = -1.0_dp |
---|
| 2209 | ros_c(6) = -(8.0_dp/3.0_dp) |
---|
[2933] | 2210 | |
---|
| 2211 | !~~~> does the stage i require a new FUNCTION evaluation (ros_newf(i) =true) |
---|
| 2212 | ! or does it re-use the function evaluation from stage i-1 (ros_NewF(i) =FALSE) |
---|
[3090] | 2213 | ros_newf(1) = .TRUE. |
---|
| 2214 | ros_newf(2) = .FALSE. |
---|
| 2215 | ros_newf(3) = .TRUE. |
---|
| 2216 | ros_newf(4) = .TRUE. |
---|
[2933] | 2217 | !~~~> m_i = coefficients for new step solution |
---|
| 2218 | ros_m(1) = 2.0_dp |
---|
| 2219 | ros_m(2) = 0.0_dp |
---|
| 2220 | ros_m(3) = 1.0_dp |
---|
| 2221 | ros_m(4) = 1.0_dp |
---|
| 2222 | !~~~> e_i = coefficients for error estimator |
---|
| 2223 | ros_e(1) = 0.0_dp |
---|
| 2224 | ros_e(2) = 0.0_dp |
---|
| 2225 | ros_e(3) = 0.0_dp |
---|
| 2226 | ros_e(4) = 1.0_dp |
---|
[3090] | 2227 | !~~~> ros_elo = estimator of local order - the minimum between the |
---|
[2933] | 2228 | ! main and the embedded scheme orders plus 1 |
---|
| 2229 | ros_elo = 3.0_dp |
---|
[3090] | 2230 | !~~~> y_stage_i ~ y( t + h* alpha_i) |
---|
[2933] | 2231 | ros_alpha(1) = 0.0_dp |
---|
| 2232 | ros_alpha(2) = 0.0_dp |
---|
| 2233 | ros_alpha(3) = 1.0_dp |
---|
| 2234 | ros_alpha(4) = 1.0_dp |
---|
[3090] | 2235 | !~~~> gamma_i = \sum_j gamma_{i, j} |
---|
[2933] | 2236 | ros_gamma(1) = 0.5_dp |
---|
| 2237 | ros_gamma(2) = 1.5_dp |
---|
| 2238 | ros_gamma(3) = 0.0_dp |
---|
| 2239 | ros_gamma(4) = 0.0_dp |
---|
| 2240 | |
---|
| 2241 | END SUBROUTINE rodas3 |
---|
| 2242 | |
---|
| 2243 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2244 | SUBROUTINE rodas4 |
---|
| 2245 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2246 | ! STIFFLY-STABLE ROSENBROCK METHOD OF ORDER 4,WITH 6 STAGES |
---|
| 2247 | ! |
---|
| 2248 | ! E. HAIRER AND G. WANNER,SOLVING ORDINARY DIFFERENTIAL |
---|
| 2249 | ! EQUATIONS II. STIFF AND DIFFERENTIAL-ALGEBRAIC PROBLEMS. |
---|
| 2250 | ! SPRINGER SERIES IN COMPUTATIONAL MATHEMATICS, |
---|
| 2251 | ! SPRINGER-VERLAG (1996) |
---|
| 2252 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2253 | |
---|
| 2254 | |
---|
| 2255 | rosmethod = rd4 |
---|
| 2256 | !~~~> name of the method |
---|
| 2257 | ros_Name = 'RODAS-4' |
---|
| 2258 | !~~~> number of stages |
---|
| 2259 | ros_s = 6 |
---|
| 2260 | |
---|
[3090] | 2261 | !~~~> y_stage_i ~ y( t + h* alpha_i) |
---|
[2933] | 2262 | ros_alpha(1) = 0.000_dp |
---|
| 2263 | ros_alpha(2) = 0.386_dp |
---|
| 2264 | ros_alpha(3) = 0.210_dp |
---|
| 2265 | ros_alpha(4) = 0.630_dp |
---|
| 2266 | ros_alpha(5) = 1.000_dp |
---|
| 2267 | ros_alpha(6) = 1.000_dp |
---|
| 2268 | |
---|
[3090] | 2269 | !~~~> gamma_i = \sum_j gamma_{i, j} |
---|
[2933] | 2270 | ros_gamma(1) = 0.2500000000000000_dp |
---|
[3090] | 2271 | ros_gamma(2) = -0.1043000000000000_dp |
---|
[2933] | 2272 | ros_gamma(3) = 0.1035000000000000_dp |
---|
[3090] | 2273 | ros_gamma(4) = -0.3620000000000023e-01_dp |
---|
[2933] | 2274 | ros_gamma(5) = 0.0_dp |
---|
| 2275 | ros_gamma(6) = 0.0_dp |
---|
| 2276 | |
---|
| 2277 | !~~~> the coefficient matrices a and c are strictly lower triangular. |
---|
| 2278 | ! The lower triangular (subdiagonal) elements are stored in row-wise order: |
---|
| 2279 | ! A(2,1) = ros_A(1),A(3,1) =ros_A(2),A(3,2) =ros_A(3),etc. |
---|
| 2280 | ! The general mapping formula is: A(i,j) = ros_A( (i-1)*(i-2)/2 + j) |
---|
| 2281 | ! C(i,j) = ros_C( (i-1)*(i-2)/2 + j) |
---|
| 2282 | |
---|
| 2283 | ros_a(1) = 0.1544000000000000e+01_dp |
---|
| 2284 | ros_a(2) = 0.9466785280815826_dp |
---|
| 2285 | ros_a(3) = 0.2557011698983284_dp |
---|
| 2286 | ros_a(4) = 0.3314825187068521e+01_dp |
---|
| 2287 | ros_a(5) = 0.2896124015972201e+01_dp |
---|
| 2288 | ros_a(6) = 0.9986419139977817_dp |
---|
| 2289 | ros_a(7) = 0.1221224509226641e+01_dp |
---|
| 2290 | ros_a(8) = 0.6019134481288629e+01_dp |
---|
| 2291 | ros_a(9) = 0.1253708332932087e+02_dp |
---|
[3090] | 2292 | ros_a(10) = -0.6878860361058950_dp |
---|
[2933] | 2293 | ros_a(11) = ros_a(7) |
---|
| 2294 | ros_a(12) = ros_a(8) |
---|
| 2295 | ros_a(13) = ros_a(9) |
---|
| 2296 | ros_a(14) = ros_a(10) |
---|
| 2297 | ros_a(15) = 1.0_dp |
---|
| 2298 | |
---|
[3090] | 2299 | ros_c(1) = -0.5668800000000000e+01_dp |
---|
| 2300 | ros_c(2) = -0.2430093356833875e+01_dp |
---|
| 2301 | ros_c(3) = -0.2063599157091915_dp |
---|
| 2302 | ros_c(4) = -0.1073529058151375_dp |
---|
| 2303 | ros_c(5) = -0.9594562251023355e+01_dp |
---|
| 2304 | ros_c(6) = -0.2047028614809616e+02_dp |
---|
[2933] | 2305 | ros_c(7) = 0.7496443313967647e+01_dp |
---|
[3090] | 2306 | ros_c(8) = -0.1024680431464352e+02_dp |
---|
| 2307 | ros_c(9) = -0.3399990352819905e+02_dp |
---|
[2933] | 2308 | ros_c(10) = 0.1170890893206160e+02_dp |
---|
| 2309 | ros_c(11) = 0.8083246795921522e+01_dp |
---|
[3090] | 2310 | ros_c(12) = -0.7981132988064893e+01_dp |
---|
| 2311 | ros_c(13) = -0.3152159432874371e+02_dp |
---|
[2933] | 2312 | ros_c(14) = 0.1631930543123136e+02_dp |
---|
[3090] | 2313 | ros_c(15) = -0.6058818238834054e+01_dp |
---|
[2933] | 2314 | |
---|
| 2315 | !~~~> m_i = coefficients for new step solution |
---|
| 2316 | ros_m(1) = ros_a(7) |
---|
| 2317 | ros_m(2) = ros_a(8) |
---|
| 2318 | ros_m(3) = ros_a(9) |
---|
| 2319 | ros_m(4) = ros_a(10) |
---|
| 2320 | ros_m(5) = 1.0_dp |
---|
| 2321 | ros_m(6) = 1.0_dp |
---|
| 2322 | |
---|
| 2323 | !~~~> e_i = coefficients for error estimator |
---|
| 2324 | ros_e(1) = 0.0_dp |
---|
| 2325 | ros_e(2) = 0.0_dp |
---|
| 2326 | ros_e(3) = 0.0_dp |
---|
| 2327 | ros_e(4) = 0.0_dp |
---|
| 2328 | ros_e(5) = 0.0_dp |
---|
| 2329 | ros_e(6) = 1.0_dp |
---|
| 2330 | |
---|
| 2331 | !~~~> does the stage i require a new FUNCTION evaluation (ros_newf(i) =true) |
---|
| 2332 | ! or does it re-use the function evaluation from stage i-1 (ros_NewF(i) =FALSE) |
---|
[3090] | 2333 | ros_newf(1) = .TRUE. |
---|
| 2334 | ros_newf(2) = .TRUE. |
---|
| 2335 | ros_newf(3) = .TRUE. |
---|
| 2336 | ros_newf(4) = .TRUE. |
---|
| 2337 | ros_newf(5) = .TRUE. |
---|
| 2338 | ros_newf(6) = .TRUE. |
---|
[2933] | 2339 | |
---|
[3090] | 2340 | !~~~> ros_elo = estimator of local order - the minimum between the |
---|
[2933] | 2341 | ! main and the embedded scheme orders plus 1 |
---|
| 2342 | ros_elo = 4.0_dp |
---|
| 2343 | |
---|
| 2344 | END SUBROUTINE rodas4 |
---|
| 2345 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2346 | SUBROUTINE rang3 |
---|
| 2347 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2348 | ! STIFFLY-STABLE W METHOD OF ORDER 3,WITH 4 STAGES |
---|
| 2349 | ! |
---|
| 2350 | ! J. RANG and L. ANGERMANN |
---|
| 2351 | ! NEW ROSENBROCK W-METHODS OF ORDER 3 |
---|
| 2352 | ! FOR PARTIAL DIFFERENTIAL ALGEBRAIC |
---|
| 2353 | ! EQUATIONS OF INDEX 1 |
---|
| 2354 | ! BIT Numerical Mathematics (2005) 45: 761-787 |
---|
| 2355 | ! DOI: 10.1007/s10543-005-0035-y |
---|
| 2356 | ! Table 4.1-4.2 |
---|
| 2357 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2358 | |
---|
| 2359 | |
---|
| 2360 | rosmethod = rg3 |
---|
| 2361 | !~~~> name of the method |
---|
| 2362 | ros_Name = 'RANG-3' |
---|
| 2363 | !~~~> number of stages |
---|
| 2364 | ros_s = 4 |
---|
| 2365 | |
---|
| 2366 | ros_a(1) = 5.09052051067020d+00; |
---|
| 2367 | ros_a(2) = 5.09052051067020d+00; |
---|
| 2368 | ros_a(3) = 0.0d0; |
---|
| 2369 | ros_a(4) = 4.97628111010787d+00; |
---|
| 2370 | ros_a(5) = 2.77268164715849d-02; |
---|
| 2371 | ros_a(6) = 2.29428036027904d-01; |
---|
| 2372 | |
---|
| 2373 | ros_c(1) = - 1.16790812312283d+01; |
---|
| 2374 | ros_c(2) = - 1.64057326467367d+01; |
---|
| 2375 | ros_c(3) = - 2.77268164715850d-01; |
---|
| 2376 | ros_c(4) = - 8.38103960500476d+00; |
---|
| 2377 | ros_c(5) = - 8.48328409199343d-01; |
---|
| 2378 | ros_c(6) = 2.87009860433106d-01; |
---|
| 2379 | |
---|
| 2380 | ros_m(1) = 5.22582761233094d+00; |
---|
| 2381 | ros_m(2) = - 5.56971148154165d-01; |
---|
| 2382 | ros_m(3) = 3.57979469353645d-01; |
---|
| 2383 | ros_m(4) = 1.72337398521064d+00; |
---|
| 2384 | |
---|
| 2385 | ros_e(1) = - 5.16845212784040d+00; |
---|
| 2386 | ros_e(2) = - 1.26351942603842d+00; |
---|
| 2387 | ros_e(3) = - 1.11022302462516d-16; |
---|
| 2388 | ros_e(4) = 2.22044604925031d-16; |
---|
| 2389 | |
---|
| 2390 | ros_alpha(1) = 0.0d00; |
---|
| 2391 | ros_alpha(2) = 2.21878746765329d+00; |
---|
| 2392 | ros_alpha(3) = 2.21878746765329d+00; |
---|
| 2393 | ros_alpha(4) = 1.55392337535788d+00; |
---|
| 2394 | |
---|
| 2395 | ros_gamma(1) = 4.35866521508459d-01; |
---|
| 2396 | ros_gamma(2) = - 1.78292094614483d+00; |
---|
| 2397 | ros_gamma(3) = - 2.46541900496934d+00; |
---|
| 2398 | ros_gamma(4) = - 8.05529997906370d-01; |
---|
| 2399 | |
---|
| 2400 | |
---|
| 2401 | !~~~> does the stage i require a new FUNCTION evaluation (ros_newf(i) =true) |
---|
| 2402 | ! or does it re-use the function evaluation from stage i-1 (ros_NewF(i) =FALSE) |
---|
[3090] | 2403 | ros_newf(1) = .TRUE. |
---|
| 2404 | ros_newf(2) = .TRUE. |
---|
| 2405 | ros_newf(3) = .TRUE. |
---|
| 2406 | ros_newf(4) = .TRUE. |
---|
[2933] | 2407 | |
---|
[3090] | 2408 | !~~~> ros_elo = estimator of local order - the minimum between the |
---|
[2933] | 2409 | ! main and the embedded scheme orders plus 1 |
---|
| 2410 | ros_elo = 3.0_dp |
---|
| 2411 | |
---|
| 2412 | END SUBROUTINE rang3 |
---|
| 2413 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2414 | |
---|
| 2415 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2416 | ! End of the set of internal Rosenbrock subroutines |
---|
| 2417 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2418 | END SUBROUTINE rosenbrock |
---|
| 2419 | |
---|
[3090] | 2420 | SUBROUTINE funtemplate( t, y, ydot) |
---|
[2933] | 2421 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2422 | ! Template for the ODE function call. |
---|
| 2423 | ! Updates the rate coefficients (and possibly the fixed species) at each call |
---|
| 2424 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2425 | !~~~> input variables |
---|
[3090] | 2426 | REAL(kind=dp):: t, y(nvar) |
---|
[2933] | 2427 | !~~~> output variables |
---|
| 2428 | REAL(kind=dp):: ydot(nvar) |
---|
| 2429 | !~~~> local variables |
---|
| 2430 | REAL(kind=dp):: told |
---|
| 2431 | |
---|
| 2432 | told = time |
---|
| 2433 | time = t |
---|
[3090] | 2434 | CALL fun( y, fix, rconst, ydot) |
---|
[2933] | 2435 | time = told |
---|
| 2436 | |
---|
| 2437 | END SUBROUTINE funtemplate |
---|
| 2438 | |
---|
[3090] | 2439 | SUBROUTINE jactemplate( t, y, jcb) |
---|
[2933] | 2440 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2441 | ! Template for the ODE Jacobian call. |
---|
| 2442 | ! Updates the rate coefficients (and possibly the fixed species) at each call |
---|
| 2443 | !~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2444 | !~~~> input variables |
---|
[3090] | 2445 | REAL(kind=dp):: t, y(nvar) |
---|
[2933] | 2446 | !~~~> output variables |
---|
| 2447 | #ifdef full_algebra |
---|
[3090] | 2448 | REAL(kind=dp):: jv(lu_nonzero), jcb(nvar, nvar) |
---|
[2933] | 2449 | #else |
---|
| 2450 | REAL(kind=dp):: jcb(lu_nonzero) |
---|
| 2451 | #endif |
---|
| 2452 | !~~~> local variables |
---|
| 2453 | REAL(kind=dp):: told |
---|
| 2454 | #ifdef full_algebra |
---|
[3090] | 2455 | INTEGER :: i, j |
---|
[2933] | 2456 | #endif |
---|
| 2457 | |
---|
| 2458 | told = time |
---|
| 2459 | time = t |
---|
| 2460 | #ifdef full_algebra |
---|
[3090] | 2461 | CALL jac_sp(y, fix, rconst, jv) |
---|
| 2462 | DO j=1, nvar |
---|
| 2463 | DO i=1, nvar |
---|
| 2464 | jcb(i, j) = 0.0_dp |
---|
[2933] | 2465 | ENDDO |
---|
| 2466 | ENDDO |
---|
[3090] | 2467 | DO i=1, lu_nonzero |
---|
| 2468 | jcb(lu_irow(i), lu_icol(i)) = jv(i) |
---|
[2933] | 2469 | ENDDO |
---|
| 2470 | #else |
---|
[3090] | 2471 | CALL jac_sp( y, fix, rconst, jcb) |
---|
[2933] | 2472 | #endif |
---|
| 2473 | time = told |
---|
| 2474 | |
---|
| 2475 | END SUBROUTINE jactemplate |
---|
| 2476 | |
---|
[3090] | 2477 | SUBROUTINE kppdecomp( jvs, ier) |
---|
| 2478 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2479 | ! sparse lu factorization |
---|
| 2480 | ! ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ |
---|
| 2481 | ! loop expansion generated by kp4 |
---|
| 2482 | |
---|
| 2483 | INTEGER :: ier |
---|
| 2484 | REAL(kind=dp):: jvs(lu_nonzero), w(nvar), a |
---|
| 2485 | INTEGER :: k, kk, j, jj |
---|
| 2486 | |
---|
| 2487 | a = 0. |
---|
| 2488 | ier = 0 |
---|
| 2489 | |
---|
| 2490 | ! i = 1 |
---|
| 2491 | ! i = 2 |
---|
| 2492 | ! i = 3 |
---|
| 2493 | ! i = 4 |
---|
| 2494 | ! i = 5 |
---|
| 2495 | ! i = 6 |
---|
| 2496 | jvs(13) = (jvs(13)) / jvs(6) |
---|
| 2497 | jvs(16) = jvs(16) - jvs(7) * jvs(13) |
---|
| 2498 | ! i = 7 |
---|
| 2499 | ! i = 8 |
---|
| 2500 | jvs(21) = (jvs(21)) / jvs(10) |
---|
| 2501 | jvs(22) = jvs(22) - jvs(11) * jvs(21) |
---|
| 2502 | jvs(26) = jvs(26) - jvs(12) * jvs(21) |
---|
| 2503 | ! i = 9 |
---|
| 2504 | ! i = 10 |
---|
| 2505 | jvs(31) = (jvs(31)) / jvs(8) |
---|
| 2506 | jvs(32) = (jvs(32)) / jvs(22) |
---|
| 2507 | a = 0.0; a = a - jvs(23) * jvs(32) |
---|
| 2508 | jvs(33) = (jvs(33) + a) / jvs(27) |
---|
| 2509 | jvs(34) = jvs(34) - jvs(28) * jvs(33) |
---|
| 2510 | jvs(35) = jvs(35) - jvs(9) * jvs(31) - jvs(24) * jvs(32) - jvs(29) * jvs(33) |
---|
| 2511 | jvs(36) = jvs(36) - jvs(25) * jvs(32) - jvs(30) * jvs(33) |
---|
| 2512 | jvs(37) = jvs(37) - jvs(26) * jvs(32) |
---|
| 2513 | ! i = 11 |
---|
| 2514 | jvs(38) = (jvs(38)) / jvs(8) |
---|
| 2515 | jvs(39) = (jvs(39)) / jvs(17) |
---|
| 2516 | a = 0.0; a = a - jvs(18) * jvs(39) |
---|
| 2517 | jvs(40) = (jvs(40) + a) / jvs(27) |
---|
| 2518 | a = 0.0; a = a - jvs(19) * jvs(39) - jvs(28) * jvs(40) |
---|
| 2519 | jvs(41) = (jvs(41) + a) / jvs(34) |
---|
| 2520 | jvs(42) = jvs(42) - jvs(9) * jvs(38) - jvs(29) * jvs(40) - jvs(35) * jvs(41) |
---|
| 2521 | jvs(43) = jvs(43) - jvs(20) * jvs(39) - jvs(30) * jvs(40) - jvs(36) * jvs(41) |
---|
| 2522 | jvs(44) = jvs(44) - jvs(37) * jvs(41) |
---|
| 2523 | ! i = 12 |
---|
| 2524 | jvs(45) = (jvs(45)) / jvs(14) |
---|
| 2525 | jvs(46) = (jvs(46)) / jvs(17) |
---|
| 2526 | jvs(47) = (jvs(47)) / jvs(22) |
---|
| 2527 | a = 0.0; a = a - jvs(18) * jvs(46) - jvs(23) * jvs(47) |
---|
| 2528 | jvs(48) = (jvs(48) + a) / jvs(27) |
---|
| 2529 | a = 0.0; a = a - jvs(19) * jvs(46) - jvs(28) * jvs(48) |
---|
| 2530 | jvs(49) = (jvs(49) + a) / jvs(34) |
---|
| 2531 | a = 0.0; a = a - jvs(24) * jvs(47) - jvs(29) * jvs(48) - jvs(35) * jvs(49) |
---|
| 2532 | jvs(50) = (jvs(50) + a) / jvs(42) |
---|
| 2533 | jvs(51) = jvs(51) - jvs(15) * jvs(45) - jvs(20) * jvs(46) - jvs(25) * jvs(47) - jvs(30) * jvs(48)& |
---|
| 2534 | - jvs(36) * jvs(49) - jvs(43) * jvs(50) |
---|
| 2535 | jvs(52) = jvs(52) - jvs(16) * jvs(45) - jvs(26) * jvs(47) - jvs(37) * jvs(49) - jvs(44) * jvs(50) |
---|
| 2536 | ! i = 13 |
---|
| 2537 | jvs(53) = (jvs(53)) / jvs(10) |
---|
| 2538 | jvs(54) = (jvs(54)) / jvs(14) |
---|
| 2539 | jvs(55) = (jvs(55)) / jvs(17) |
---|
| 2540 | a = 0.0; a = a - jvs(11) * jvs(53) |
---|
| 2541 | jvs(56) = (jvs(56) + a) / jvs(22) |
---|
| 2542 | a = 0.0; a = a - jvs(18) * jvs(55) - jvs(23) * jvs(56) |
---|
| 2543 | jvs(57) = (jvs(57) + a) / jvs(27) |
---|
| 2544 | a = 0.0; a = a - jvs(19) * jvs(55) - jvs(28) * jvs(57) |
---|
| 2545 | jvs(58) = (jvs(58) + a) / jvs(34) |
---|
| 2546 | a = 0.0; a = a - jvs(24) * jvs(56) - jvs(29) * jvs(57) - jvs(35) * jvs(58) |
---|
| 2547 | jvs(59) = (jvs(59) + a) / jvs(42) |
---|
| 2548 | a = 0.0; a = a - jvs(15) * jvs(54) - jvs(20) * jvs(55) - jvs(25) * jvs(56) - jvs(30) * jvs(57)& |
---|
| 2549 | - jvs(36) * jvs(58) - jvs(43) * jvs(59) |
---|
| 2550 | jvs(60) = (jvs(60) + a) / jvs(51) |
---|
| 2551 | jvs(61) = jvs(61) - jvs(12) * jvs(53) - jvs(16) * jvs(54) - jvs(26) * jvs(56) - jvs(37) * jvs(58)& |
---|
| 2552 | - jvs(44) * jvs(59) - jvs(52) * jvs(60) |
---|
| 2553 | RETURN |
---|
| 2554 | |
---|
| 2555 | END SUBROUTINE kppdecomp |
---|
| 2556 | |
---|
[3228] | 2557 | SUBROUTINE chem_gasphase_integrate (time_step_len, conc, tempi, qvapi, fakti, photo, ierrf, xnacc, xnrej, istatus, l_debug, pe, & |
---|
| 2558 | icntrl_i, rcntrl_i) |
---|
[2933] | 2559 | |
---|
| 2560 | IMPLICIT NONE |
---|
| 2561 | |
---|
[3090] | 2562 | REAL(dp), INTENT(IN) :: time_step_len |
---|
| 2563 | REAL(dp), DIMENSION(:, :), INTENT(INOUT) :: conc |
---|
| 2564 | REAL(dp), DIMENSION(:, :), INTENT(IN) :: photo |
---|
| 2565 | REAL(dp), DIMENSION(:), INTENT(IN) :: tempi |
---|
| 2566 | REAL(dp), DIMENSION(:), INTENT(IN) :: qvapi |
---|
| 2567 | REAL(dp), DIMENSION(:), INTENT(IN) :: fakti |
---|
| 2568 | INTEGER, INTENT(OUT), OPTIONAL :: ierrf(:) |
---|
| 2569 | INTEGER, INTENT(OUT), OPTIONAL :: xnacc(:) |
---|
| 2570 | INTEGER, INTENT(OUT), OPTIONAL :: xnrej(:) |
---|
| 2571 | INTEGER, INTENT(INOUT), OPTIONAL :: istatus(:) |
---|
| 2572 | INTEGER, INTENT(IN), OPTIONAL :: pe |
---|
| 2573 | LOGICAL, INTENT(IN), OPTIONAL :: l_debug |
---|
[3228] | 2574 | INTEGER, DIMENSION(nkppctrl), INTENT(IN), OPTIONAL :: icntrl_i |
---|
| 2575 | REAL(dp), DIMENSION(nkppctrl), INTENT(IN), OPTIONAL :: rcntrl_i |
---|
[2933] | 2576 | |
---|
| 2577 | INTEGER :: k ! loop variable |
---|
[3090] | 2578 | REAL(dp) :: dt |
---|
| 2579 | INTEGER, DIMENSION(20) :: istatus_u |
---|
| 2580 | INTEGER :: ierr_u |
---|
[3249] | 2581 | INTEGER :: istatf |
---|
[3228] | 2582 | INTEGER :: vl_dim_lo |
---|
[2933] | 2583 | |
---|
| 2584 | |
---|
[3228] | 2585 | IF (PRESENT (istatus)) istatus = 0 |
---|
| 2586 | IF (PRESENT (icntrl_i)) icntrl = icntrl_i |
---|
| 2587 | IF (PRESENT (rcntrl_i)) rcntrl = rcntrl_i |
---|
[2933] | 2588 | |
---|
[3263] | 2589 | vl_glo = size(tempi, 1) |
---|
| 2590 | |
---|
[3228] | 2591 | vl_dim_lo = vl_dim |
---|
| 2592 | DO k=1, vl_glo, vl_dim_lo |
---|
[2933] | 2593 | is = k |
---|
[3228] | 2594 | ie = min(k+ vl_dim_lo-1, vl_glo) |
---|
[3090] | 2595 | vl = ie-is+ 1 |
---|
[2933] | 2596 | |
---|
[3090] | 2597 | c(:) = conc(is, :) |
---|
[2933] | 2598 | |
---|
[3090] | 2599 | temp = tempi(is) |
---|
[2933] | 2600 | |
---|
[3090] | 2601 | qvap = qvapi(is) |
---|
[2933] | 2602 | |
---|
[3090] | 2603 | fakt = fakti(is) |
---|
| 2604 | |
---|
[3228] | 2605 | CALL initialize |
---|
| 2606 | |
---|
[3090] | 2607 | phot(:) = photo(is, :) |
---|
| 2608 | |
---|
[2933] | 2609 | CALL update_rconst |
---|
| 2610 | |
---|
| 2611 | dt = time_step_len |
---|
| 2612 | |
---|
| 2613 | ! integrate from t=0 to t=dt |
---|
[3090] | 2614 | CALL integrate(0._dp, dt, icntrl, rcntrl, istatus_u = istatus_u, ierr_u=ierr_u) |
---|
[2933] | 2615 | |
---|
| 2616 | |
---|
[3090] | 2617 | IF (PRESENT(l_debug) .AND. PRESENT(pe)) THEN |
---|
| 2618 | IF (l_debug) CALL error_output(conc(is, :), ierr_u, pe) |
---|
| 2619 | ENDIF |
---|
| 2620 | |
---|
| 2621 | conc(is, :) = c(:) |
---|
[2933] | 2622 | |
---|
[3090] | 2623 | ! RETURN diagnostic information |
---|
[2933] | 2624 | |
---|
[3090] | 2625 | IF (PRESENT(ierrf)) ierrf(is) = ierr_u |
---|
| 2626 | IF (PRESENT(xnacc)) xnacc(is) = istatus_u(4) |
---|
| 2627 | IF (PRESENT(xnrej)) xnrej(is) = istatus_u(5) |
---|
[2933] | 2628 | |
---|
[3090] | 2629 | IF (PRESENT (istatus)) THEN |
---|
| 2630 | istatus(1:8) = istatus(1:8) + istatus_u(1:8) |
---|
[2933] | 2631 | ENDIF |
---|
| 2632 | |
---|
| 2633 | END DO |
---|
| 2634 | |
---|
| 2635 | |
---|
| 2636 | ! Deallocate input arrays |
---|
| 2637 | |
---|
| 2638 | |
---|
[3090] | 2639 | data_loaded = .FALSE. |
---|
[2933] | 2640 | |
---|
| 2641 | RETURN |
---|
| 2642 | END SUBROUTINE chem_gasphase_integrate |
---|
| 2643 | |
---|
| 2644 | END MODULE chem_gasphase_mod |
---|
| 2645 | |
---|