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cklib.f
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SUBROUTINE CKABS
C///////////////////////////////////////////////////////////////////////
C
C CHEMKIN-II VERSION 4.2
C
C CHANGES FROM LAST VERSION
C 1. ADDED THIS COMMENT BLOCK
C CHANGES FROM VERSION 1.0
C 1. REPLACE "REAL*8" WITH "DOUBLE PRECISION"
C CHANGES FROM VERSION 1.1
C 1. add change block to CKCHRG
C 2. correct change block in CKHORT
C CHANGES FROM VERSION 1.2
C 1. change SCOPY for integer arrays to DO loops
C CHANGES FROM VERSION 1.3
C 1. added PROLOGUES
C 2. Linking file now includes minimum length of arrays
C CHANGES FROM VERSION 1.4
C 1. New versions of CKABML/CKABMS, CKGBML/CKGBMS, CKSBML/CKSBMS
C for mixture-averaging require additional argument P
C 2. Replace SDOT's and DDOT's by loops
C 3. Reaction strings now have "=>" in irreversible reactions,
C "<=>" in reversible reactions.
C CHANGES FROM VERSION 1.5
C 1. Implement Landau-Teller rate expression
C 2. Add utility routine CKR2CH
C CHANGES FROM VERSION 1.6
C 1. Added error checking and additional arguments to character
C manipulation subroutines.
C 2. Fixed an error with IFIRCH(LINE) in IPPLEN
C CHANGES FROM VERSION 1.7
C 1. Get rid of non-standard comment statements.
C CHANGES FROM VERSION 1.8
C 1. vax/cray change blocks for machine constants changed to
C smallexp, bigexp change blocks
C 2. add ERR= to first read statement in CKINIT
C CHANGES TO VERSION 2.0
C 1. Subroutine CKLEN to provide necessary lengths of work arrays.
C 2. Subroutine CKKFKR provides arrays of forward and reverse
C reaction rates.
C CHANGES TO VERSION 2.1
C 1. New Linking file has an additional record to indicate its
C version, machine precision, and error status
C 2. SUBROUTINE CKPNT reads a binary file to get COMMON /CKSTRT/
C pointers.
C 3. SUBROUTINE CKSAVE writes pointers and work arrays to a
C binary file.
C 4. Add COMMON /MACH/ and initialization of BIG,SMALL,EXPARG to
C SUBROUTINE CKPNT
C 5. Change LOG(*) to LOG(MAX(*,SMALL)) in several subroutines.
C CHANGES TO VERSION 2.2
C 1. Bugfix in CKABML
C 2. In CKXNUM (and CKSNUM), if NEXP is negative, it is not an
C error to find fewer values.
C CHANGES TO VERSION 2.3
C 1. Accept linking file V.2.0
C CHANGES TO VERSION 2.4
C 1. Accept linking file V.2.1
C CHANGES TO VERSION 2.5 (11/15/90, F. Rupley)
C 1. Accept linking file V.2.2
C CHANGES TO VERSION 2.6 (12/15/90, F. Rupley)
C 1. Accept linking file V.2.3
C CHANGES TO VERSION 2.7 (12/20/90, F. Rupley)
C 1. Accept linking file V.2.4
C CHANGES TO VERSION 2.8 (1/18/91, F. Rupley)
C 1. Accept linking file V.2.5
C CHANGES TO VERSION 2.9 (2/15/91, F. Rupley per R. Kee)
C 1. Add a fourth parameter to the array of Arhennius coefficients
C for the II reactions;
C increase the value of NPAR in COMMON /CKSTRT/ by one (this
C also increases the length of the array of reverse Arhennius
C parameters);
C initialize the value of the fourth parameter to 1.0 in
C CKINIT;
C use this value as a "perturbation factor" for the forward
C rates in CKRAT;
C add SUBROUTINE CKRDEX to allow applications codes to change
C the perturbation factor RD(I) in sensitivity calculations.
C 2. Accept linking file V.2.6 (LENRCK was increased by II+NREV to
C reflect above changes in RCKWRK array.
C CHANGES FOR VERSION 3.0 (4/1/91 F. Rupley)
C 1. Accept linking file V.2.7 (modification of CKDUP)
C 2. Subroutine CKRHEX allows perturbation of thermodynamic
C coefficient a6.
C CHANGES FOR VERSION 3.1 (5/9/91 F. Rupley)
C 1. Add Subroutine CKMXTP to return number of temperatures used
C in thermodynamic fits.
C CHANGES FOR VERSION 3.2 (6/10/91 H. Moffat)
C 1. Added Subroutine CKFAL, which returns the fall-off parameters
C for the mechanism.
C 2. Added Subroutine CKNUF, which returns the reactant
C stoichiometric coefficients.
C 3. Fixed an error in CKSNUM, which caused an error condition when
C the input string did not have any blanks inbetween words.
C 4. Fixed two errors in CKTHB. The default third body efficiency
C should be equal to 1.
C CHANGES FOR VERSION 3.3 (6/27/91 F. Rupley)
C 1. Accept linking file V.2.8 (modified interpreter output to
C print all 16 characters of species names)
C CHANGES FOR VERSION 3.4 (2/19/92 F. Rupley)
C 1. Correct error in CKITR (IcNR should be IcNS)
C CHANGES FOR VERSION 3.6 (2/24/92 F. Rupley per E. Meeks)
C 1. Accept linking file V.2.9 (additional error checking for
C reverse T-L reactions, 2*II additional real work space)
C 2. Correct calculation for reverse T-L reaction rates
C 3. New subroutines CKRATT, CKRATX (subsets of CKRAT)
C 4. New pointers NcKF,NcKR to store intermediate temperature-
C dependent rates.
C CHANGES FOR VERSION 3.7 (3/10/92 F. Rupley per Kee/Grcar)
C 1. Calls to CKRAT replaced by calls to CKRATT and CKRATX.
C 2. New subroutine CKKFRT returns the forward and reverse
C rates (RKFT, RKRT) calculated by CKRATT (does not consider
C pressure dependencies).
C 3. New subroutine CKWYPK returns the rates of production
C given the RKFT and RKRT from (2).
C CHANGES FOR V.3.8 (4/15/92 F. Rupley)
C 1. Accept linking file V.3.0 (correction to CKDUP)
C CHANGES FOR V.3.9 (4/17/92 F. Rupley)
C 1. Bugfix in CKSAVE (did not write new pointers NcKF,NcKR)
C CHANGES FOR V.4.0 (10/1/92 F. Rupley per M. Coltrin)
C 1. COMMON /CKCONS/ VERS, PREC, KERR, LENI, LENR, LENC
C eliminates need for LINKCK in argument list of CKSAVE
C CHANGES FOR V.4.1 (2/24/93 F. Rupley)
C 1. Accept linking file V.3.1 (correction to CKREAC)
C CHANGES FOR V.4.2 (9/14/93 F. Rupley)
C 1. Move perturbation factoring from CKRATT to CKRATX
C///////////////////////////////////////////////////////////////////////
C
C START PROLOGUE
C
C SUBROUTINE CKABS
C
C The work arrays contain all the pertinent information about the
C species and the reaction mechanism. They also contain some work
C space needed by various routines for internal manipulations. If a
C user wishes to modify a CKLIB subroutine or to write new routines,
C he will probably want to use the work arrays directly. The starting
C adddresses for information stored in the work arrays are found in
C the labeled common block, COMMON /CKSTRT/, and are explained below.
C
C COMMON /CKSTRT/ NMM , NKK , NII , MXSP, MXTB, MXTP, NCP , NCP1,
C 1 NCP2, NCP2T,NPAR, NLAR, NFAR, NLAN, NFAL, NREV,
C 2 NTHB, NRLT, NWL, IcMM, IcKK, IcNC, IcPH, IcCH,
C 3 IcNT, IcNU, IcNK, IcNS, IcNR, IcLT, IcRL, IcRV,
C 4 IcWL, IcFL, IcFO, IcKF, IcTB, IcKN, IcKT, NcAW,
C 5 NcWT, NcTT, NcAA, NcCO, NcRV, NcLT, NcRL, NcFL,
C 6 NcKT, NcWL, NcRU, NcRC, NcPA, NcKF, NcKR, NcK1,
C 7 NcK2, NcK3, NcK4, NcI1, NcI2, NcI3, NcI4
C
C INDEX CONSTANTS.
C
C NMM - Total number of elements in problem.
C NKK - Total number of species in problem.
C NII - Total number of reactions in problem.
C MXSP - Maximum number of species (reactants plus products)
C allowed for any reaction; unless changed in the
C interpreter, MXSP=6.
C MXTB - Maximum number of enhanced third-bodies allowed fo any
C reaction; unless changed in the interpreter, MXTB=10.
C MXTP - Maximum number of temperatures allowed in fits of
C thermodynamic properties for any species; unless
C changed in the interpreter and the thermodynamic
C database, MXTP=3.
C NCP - Number of polynomial coefficients to fits of CP/R for
C a species; unless changed in the interpreter and the
C thermodynamic database, NCP=5.
C NCP1 - NCP + 1
C NCP2 - NCP + 2
C NCP2T - Total number of thermodynamic fit coefficients for the
C species; unless changed, NCP2T = (MXTP-1)*NCP2 = 14.
C NPAR - Number of parameters required in the rate expression
C for the reactions; in the current formulation NPAR=3.
C NLAR - Number of parameters required for Landau-Teller
C reactions; NLAR=4.
C NFAR - Number of parameters allowed for fall-off reactions;
C NFAR=8.
C NLAN - Total number of Landau-Teller reactions.
C NFAL - Total number of fall-off reactions.
C NREV - Total number of reactions with reverse parameters.
C NTHB - Total number of reactions with third-bodies.
C NRLT - Total number of Landau-Teller reactions with reverse
C parameters.
C NWL - Total number of reactions with radiation wavelength
C enhancement factors.
C
C STARTING ADDRESSES FOR THE CHARACTER WORK SPACE, CCKWRK.
C
C IcMM - Starting address of an array of the NMM element names.
C CCKWRK(IcMM+M-1) is the name of the Mth element.
C IcKK - Starting address of an array of the NKK species names.
C CCKWRK(icKK+M-1) is the name of the Kth species.
C
C STARTING ADDRESSES FOR THE INTEGER WORK SPACE, ICKWRK.
C
C IcNC - Starting address of an array of the elemental content
C of the NMM elements in the NKK species.
C ICKWRK(IcNC+(K-1)*NMM+M-1) is the number of atoms of the
C Mth element in the Kth species.
C IcPH - Starting address of an array of phases of the NKK species.
C ICKWRK(IcPH+K-1) = -1, the Kth species is a solid
C = 0, the Kth species is a gas
C = +1, the Kth species is a liquid
C IcCH - Starting address of an array of the electronic charges of
C the NKK species.
C ICKWRK(IcCH+K-1) = -2, the Kth species has two excess
C electrons.
C IcNT - Starting address of an array of the number of temperatures
C used to fit thermodynamic coefficients for the
C NKK species.
C ICKWRK(IcNT+K-1) = N, N temperatures were used in the fit
C for the Kth species.
C IcNU - Starting address of a matrix of stoichiometric
C coefficients of the MXSP species in the NII reactions.
C ICKWRK(IcNU+(I-1)*MXSP+N-1) is the coefficient of the Nth
C participant species in the Ith reaction
C IcNK - Starting address of a matrix of species index numbers for
C the MXSP species in the NII reactions.
C ICKWRK(IcNK+(I-1)*MXSP+N-1) = K, the species number of
C the Nth participant species in the Ith reaction.
C IcNS - Starting address of an array of the total number of
C participant species for the NII reactions, and the
C reversibility of the reactions.
C ICKWRK(IcNS+I-1) = +N, the Ith reaction is reversible
C and has N participant species
C (reactants + products)
C = -N, the Ith reaction is irreversible
C and has N participant species
C (reactants + products)
C IcNR - Starting address of an array of the number of reactants
C only for the NII reactions.
C ICKWRK(IcNR+I-1) is the total number of reactants in the
C Ith reaction.
C IcLT - Starting address of an array of the NLAN reaction numbers
C for which Landau-Teller parameters have been given.
C ICKWRK(IcLT+N-1) is the reaction number of the Nth
C Landau-Teller reaction.
C IcRL - Starting address of an array of the NRLT reaction numbers
C for which reverse Landau-Teller parameters have been
C given.
C ICKWRK(IcRL+N-1) is the reaction number of the Nth
C reaction with reverse Landau-Teller parameters.
C IcRV - Starting address of an array of the NREV reaction numbers
C for which reverse Arhennius coefficients have been given.
C ICKWRK(IcRV+N-1) is the reaction number of the Nth
C reaction with reverse coefficients.
C IcWL - Starting address of an array of the NWL reactions numbers
C for which radiation wavelength has been given.
C ICKWRK(IcWL+N-1) is the reaction number of the Nth
C reaction with wavelength enhancement.
C IcFL - Starting address of an array of the NFAL reaction numbers
C with fall-off parameters.
C ICKWRK(IcFL+N-1) is the reaction number of the Nth
C fall-off reaction.
C IcFO - Starting address of an array describing the type of
C the NFAL fall-off reactions.
C ICKWRK(IcFO+N-1) is the type of the Nth fall-off
C reaction: 1 for 3-parameter Lindemann Form
C 2 for 6- or 8-parameter SRI Form
C 3 for 6-parameter Troe Form
C 4 for 7-parameter Troe form
C IcKF - Starting address of an array of the third-body species
C numbers for the NFAL fall-off reactions.
C ICKWRK(IcKF+N-1) = 0: the concentration of the third-body
C is the total of the concentrations
C of all species in the problem
C = K: the concentration of the third-body
C is the concentration of species K.
C IcTB - Starting address of an array of reaction numbers for the
C NTHB third-body reactions.
C ICKWRK(IcTB+N-1) is the reaction number of the Nth
C third-body reaction.
C IcKN - Starting address of an array of the number of enhanced
C third bodies for the NTHB third-body reactions.
C ICKWRK(IcKN+N-1) is the number of enhanced species for
C the Nth third-body reaction.
C IcKT - Starting address of an array of species numbers for the
C MXTB enhanced 3rd bodies in the NTHB third-body reactions.
C ICKWRK(IcTB+(N-1)*MXTB+L-1) is the species number of the
C Lth enhanced species in the Nth third-body reaction.
C
C STARTING ADDRESSES FOR THE REAL WORK SPACE, RCKWRK.
C
C NcAW - Starting address of an array of atomic weights of the
C NMM elements (gm/mole).
C RCKWRK(NcAW+M-1) is the atomic weight of element M.
C NcWT - Starting address of an array of molecular weights for
C the NKK species (gm/mole).
C RCKWRK(NcWT+K-1) is the molecular weight of species K.
C NcTT - Starting address of an array of MXTP temperatures used in
C the fits of thermodynamic properties of the NKK species
C (Kelvins).
C RCKWRK(NcTT+(K-1)*MXTP+N-1) is the Nth temperature for the
C Kth species.
C NcAA - Starting address of a three-dimensional array of
C coefficients for the NCP2 fits to the thermodynamic
C properties for the NKK species, for (MXTP-1) temperature
C ranges.
C RCKWRK(NcAA+(L-1)*NCP2+(K-1)*NCP2T+N-1) = A(N,L,K);
C A(N,L,K),N=1,NCP2T = polynomial coefficients in the fits
C for the Kth species and the Lth temperature range, where
C the total number of temperature ranges for the Kth species
C is ICKWRK(IcNT+K-1) - 1.
C NcCO - Starting address of an array of NPAR Arrhenius parameters
C for the NII reactions.
C RCKWRK(NcCO+(I-1)*NPAR+(L-1)) is the Lth parameter of the
C Ith reaction, where
C L=1 is the pre-exponential factor (mole-cm-sec-K),
C L=2 is the temperature exponent, and
C L=3 is the activation energy (Kelvins).
C NcRV - Starting address of an array of NPAR reverse Arrhenius
C parameters for the NREV reactions.
C RCKWRK(NcRV+(N-1)*NPAR+(L-1)) is the Lth reverse
C parameter for the Nth reaction with reverse parameters
C defined, where
C L=1 is the pre-exponential factor (mole-cm-sec-K),
C L=2 is the temperature exponent, and
C L=3 is the activation energy (Kelvins).
C The reaction number is ICKWRK(IcRV+N-1).
C NcLT - Starting location of an array of the NLAR parameters for
C the NLAN Landau-Teller reactions.
C RCKWRK(NcLT+(N-1)*NLAR+(L-1)) is the Lth Landau-Teller
C parameter for the Nth Landau-Teller reaction, where
C L=1 is B(I) (Eq. 72) (Kelvins**1/3), and
C L=2 is C(I) (Eq. 72) (Kelvins**2/3).
C The reaction number is ICKWRK(IcLT+N-1).
C NcRL - Starting location of an array of the NLAR reverse
C parameters for the NRLT Landau-Teller reactions for which
C reverse parameters were given.
C RCKWRK(NcRL+(N-1)*NLAR+(L-1)) is the Lth reverse
C parameter for the Nth reaction with reverse Landau-Teller
C parameters, where
C L=1 is B(I) (Eq. 72) (Kelvins**1/3), and
C L=2 is C(I) (Eq. 72) (Kelvins**2/3).
C The reaction number is ICKWRK(IcRL+N-1).
C NcFL - Starting location of an array of the NFAR fall-off
C parameters for the NFL fall-off reactions.
C RCKWRK(NcFL+(N-1)*NFAR+(L-1)) is the Lth fall-off
C parameter for the Nth fall-off reaction, where the low
C pressure limits are defined by
C L=1 is the pre-exponential factor (mole-cm-sec-K),
C L=2 is the temperature exponent, and
C L=3 is the activation energy (Kelvins).
C Additional parameters define the centering, depending on
C the type of formulation -
C Troe: L=4 is the Eq. 68 parameter a,
C L=5 is the Eq. 68 parameter T*** (Kelvins),
C L=6 is the Eq. 68 parameter T* (Kelvins), and
C L=7 is the Eq. 68 parameter T** (Kelvins).
C SRI: L=4 is the Eq. 69 parameter a,
C L=5 is the Eq. 69 parameter b (Kelvins),
C L=6 is the Eq. 69 parameter c (kelvins),
C L=7 is the Eq. 69 parameter d, and
C L=8 is the Eq. 69 parameter e.
C The reaction number is ICKWRK(IcFL+N-1), and the type
C of formulation is ICKWRK(IcFO+N-1).
C NcWL - Starting location of an array of wavelengths for the NWL
C wavelength-enhanced reactions.
C RCKWRK(NcWL+N-1) is the wavelength enhancement (angstrom)
C for the Nth wavelength-enhanced reaction;
C the reaction number is ICKWRK(IcWL+N-1).
C NcKT - Starting location of an array of MXTB enhancement factors
C for the NTHB third-body reactions.
C RCKWRK(NcKT+(N-1)*MXTB+(L-1)) is the enhancement factor
C for the Lth enhanced species in the Nth third-body
C reaction;
C the reaction number is ICKWRK(IcTB+N-1), and the Lth
C enhanced species index number is
C ICKWRK(IcKT+(N-1)*MXTB+L-1).
C NcRU - RCKWRK(NcRU) is the universal gas constant (ergs/mole-K).
C NcRC - RCKWRK(NcRC) is the universal gas constant (cal/mole-K).
C NcPA - RCKWRK(NcPA) is the pressure of one standard atmosphere
C (dynes/cm**2).
C NcKF - Starting address of an array of intermediate forward
C temperature-dependent rates for the II reactions.
C NcKR - Starting address of an array of intermediate reverse
C temperature-dependent rates for the II reactions.
C NcK1 - Starting addresses of arrays of internal work space
C NcK2
C NcK3 space of length NKK
C NcK4
C NcI1 - Starting addresses of arrays of internal work space
C NcI2
C NcI3 space of length NII
C NcI4
C
C The linking file consists of the following binary records:
C
C
C 1) Information about the linking file: VERS, PREC, KERR
C Where VERS = character*16 string representing the version
C number of the interpreter which created the
C the linking file.
C PREC = character*16 string representing the machine
C precision of the linking file (SINGLE, DOUBLE).
C KERR = logical which indicates whether or not
C an error occurred in the interpreter input.
C 2) Index constants:
C LENI, LENR, LENC, NMM, NKK, NII, MXSP, MXTB,
C MXTP, NCP, NPAR, NLAR, NFAR, NREV, NFAL, NTHB,
C NLAN, NRLT, NWL, NCHRG
C Where LENI = required length of ICKWRK.
C LENR = required length of RCKWRK.
C LENC = required length of CCKWRK.
C NCHRG= total number of species with an electronic
C charge not equal to zero.
C
C 3) Element information:
C ((CCKWRK(IcMM + M-1), !element names
C RCKWRK(NcAW + M-1)), !atomic weights
C M=1,NMM)
C
C 4) Species information:
C ((CCKWRK(IcKK+K-1), !species names
C (ICKWRK(IcNC+(K-1)*NMM+M-1),M=1,MMM), !composition
C ICKWRK(IcPH+K-1), !phase
C ICKWRK(IcCH+K-1), !charge
C RCKWRK(NcWT+K-1), !molec weight
C ICKWRK(IcNT+K-1), !# of fit temps
C (RCKWRK(NcTT+(K-1)*MXTP + L-1),L=1,MXTP), !array of temps
C ((RCKWRK(NcAA+(L-1)*NCP2+(K-1)*NCP2T+N-1), !fit coeff'nts
C N=1,NCP2), L=1,(MXTP-1))),
C K = 1,NKK)
C
C 5) Reaction information (if NII>0):
C (ICKWRK(IcNS+I-1), !# of species
C ICKWRK(IcNR+I-1), !# of reactants
C (RCKWRK(NcCO+(I-1)*NPAR+N-1), N=1,NPAR), !Arr. coefficients
C (ICKWRK(IcNU+(I-1)*MXSP+N-1), !stoic coef
C ICKWRK(IcNK+(I-1)*MXSP+N-1), N=1,MXSP), !species numbers
C I = 1,NII)
C
C 6) Reverse parameter information (if NREV>0):
C (ICKWRK(IcRV+N-1), !reaction numbers
C (RCKWRK(NcRV+(N-1)*NPAR+L-1),L=1,NPAR), !reverse coefficients
C N = 1,NREV)
C
C 7) Fall-off reaction information (if NFAL>0):
C (ICKWRK(IcFL+N-1), !reaction numbers
C ICKWRK(IcFO+N-1), !fall-off option
C ICKWRK(IcKF+N-1), !3rd-body species
C (RCKWRK(NcFL+(N-1)*NFAR+L-1),L=1,NFAR), !fall-off parameters
C N=1,NFAL)
C
C 8) Third-body reaction information (if NTHB>0):
C (ICKWRK(IcTB+N-1), !reaction numbers
C ICKWRK(IcKN+N-1), !# of 3rd bodies
C (ICKWRK(IcKT+(N-1)*MXTB+L-1), !3rd-body species
C RCKWRK(NcKT+(N-1)*MXTB+L-1),L=1,MXTB), !enhancement factors
C N=1,NTHB)
C
C 9) Landau-Teller reaction information (if NLAN>0):
C (ICKWRK(IcLT+N-1), !reaction numbers
C (RCKWRK(NcLT+(N-1)*NLAR+L-1),L=1,NLAR), !L-T parameters
C N=1,NLAN)
C
C 10) Reverse Landau-Teller reaction information (if NRLT>0):
C (ICKWRK(IcRL+N-1), !reaction numbers
C (RCKWRK(NcRL+(N-1)*NLAR+L-1),L=1,NLAR), !rev. L-T parameters
C N=1,NRLT)
C
C 11) Photon radiation reaction information (if NWL>0):
C (ICKWRK(IcWL+N-1), !reaction numbers
C RCKWRK(NcWL+N-1), !wavelength factor
C N=1,NWL)
C
C END PROLOGUE
C
END
C
C----------------------------------------------------------------------C
C
SUBROUTINE CKABE (ICKWRK, RCKWRK, RA, RB, RE)
C
C START PROLOGUE
C
C SUBROUTINE CKABE (ICKWRK, RCKWRK, RA, RB, RE)
C Returns the Arrhenius coefficients of the reactions;
C see Eq. (52).
C
C INPUT
C ICKWRK - Array of integer workspace.
C Data type - integer array
C Dimension ICKWRK(*) at least LENIWK.
C RCKWRK - Array of real work space.
C Data type - real array
C Dimension RCKWRK(*) at least LENRWK.
C
C OUTPUT
C RA - Pre-exponential constants for the reactions.
C cgs units - mole-cm-sec-K
C Data type - real array
C Dimension RA(*) at least II, the total number of
C reactions.
C RB - Temperature dependence exponents for the reactions.
C cgs units - none
C Data type - real array
C Dimension RB(*) at least II, the total number of
C reactions.
C RE - Activation energies for the reactions.
C cgs units - Kelvins
C Data type - real array
C Dimension RE(*) at least II, the total number of
C reactions.
C
C END PROLOGUE
C
C*****precision > double
IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N)
C*****END precision > double
C*****precision > single
C IMPLICIT REAL (A-H, O-Z), INTEGER (I-N)
C*****END precision > single
C
DIMENSION RA(*), RB(*), RE(*), ICKWRK(*), RCKWRK(*)
COMMON /CKSTRT/ NMM , NKK , NII , MXSP, MXTB, MXTP, NCP , NCP1,
1 NCP2, NCP2T,NPAR, NLAR, NFAR, NLAN, NFAL, NREV,
2 NTHB, NRLT, NWL, IcMM, IcKK, IcNC, IcPH, IcCH,
3 IcNT, IcNU, IcNK, IcNS, IcNR, IcLT, IcRL, IcRV,
4 IcWL, IcFL, IcFO, IcKF, IcTB, IcKN, IcKT, NcAW,
5 NcWT, NcTT, NcAA, NcCO, NcRV, NcLT, NcRL, NcFL,
6 NcKT, NcWL, NcRU, NcRC, NcPA, NcKF, NcKR, NcK1,
7 NcK2, NcK3, NcK4, NcI1, NcI2, NcI3, NcI4
C
DO 100 I = 1, NII
IND = NcCO + (I-1)*(NPAR+1)
RA(I) = RCKWRK(IND)
RB(I) = RCKWRK(IND+1)
RE(I) = RCKWRK(IND+2)
100 CONTINUE
C
RETURN
END
C
C----------------------------------------------------------------------C
C
SUBROUTINE CKABML (P, T, X, ICKWRK, RCKWRK, ABML)
C
C START PROLOGUE
C
C SUBROUTINE CKABML (P, T, X, ICKWRK, RCKWRK, ABML)*
C Returns the Helmholtz free energy of the mixture in molar units,
C given the pressure, temperature, and mole fractions;
C see Eq. (46).
C
C INPUT
C P - Pressure.
C cgs units - dynes/cm**2
C Data type - real scalar
C T - Temperature.
C cgs units - K
C Data type - real scalar
C X - Mole fractions of the species.
C cgs units - none
C Data type - real array
C Dimension X(*) at least KK, the total number of
C species.
C ICKWRK - Array of integer workspace.
C Data type - integer array
C Dimension ICKWRK(*) at least LENIWK.
C RCKWRK - Array of real work space.
C Data type - real array
C Dimension RCKWRK(*) at least LENRWK.
C
C OUTPUT
C ABML - Mean Helmholtz free energy in molar units.
C cgs units - ergs/mole
C Data type - real scalar
C
C END PROLOGUE
C
C*****precision > double
IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N)
C*****END precision > double
C*****precision > single
C IMPLICIT REAL (A-H, O-Z), INTEGER (I-N)
C*****END precision > single
C
DIMENSION X(*), ICKWRK(*), RCKWRK(*)
COMMON /CKSTRT/ NMM , NKK , NII , MXSP, MXTB, MXTP, NCP , NCP1,
1 NCP2, NCP2T,NPAR, NLAR, NFAR, NLAN, NFAL, NREV,
2 NTHB, NRLT, NWL, IcMM, IcKK, IcNC, IcPH, IcCH,
3 IcNT, IcNU, IcNK, IcNS, IcNR, IcLT, IcRL, IcRV,
4 IcWL, IcFL, IcFO, IcKF, IcTB, IcKN, IcKT, NcAW,
5 NcWT, NcTT, NcAA, NcCO, NcRV, NcLT, NcRL, NcFL,
6 NcKT, NcWL, NcRU, NcRC, NcPA, NcKF, NcKR, NcK1,
7 NcK2, NcK3, NcK4, NcI1, NcI2, NcI3, NcI4
COMMON /MACH/ SMALL,BIG,EXPARG
C
CALL CKSML (T, ICKWRK, RCKWRK, RCKWRK(NcK1))
CALL CKUML (T, ICKWRK, RCKWRK, RCKWRK(NcK2))
RLNP = RCKWRK(NcRU) * LOG(P / RCKWRK(NcPA))
C
ABML = 0.0
DO 100 K = 1, NKK
ABML = ABML + X(K) * ( RCKWRK(NcK2 + K - 1) - T *
1 (RCKWRK(NcK1 + K - 1) - RCKWRK(NcRU)
2 * LOG(MAX(X(K),SMALL)) - RLNP) )
100 CONTINUE
C
RETURN
END
C
C----------------------------------------------------------------------C
C
SUBROUTINE CKABMS (P, T, Y, ICKWRK, RCKWRK, ABMS)
C
C START PROLOGUE
C
C SUBROUTINE CKABMS (P, T, Y, ICKWRK, RCKWRK, ABMS)*
C Returns the mean Helmholtz free energy of the mixture in
C mass units, given the pressure, temperature and mass fractions;
C see Eq. (47).
C
C INPUT
C P - Pressure.
C cgs units - dynes/cm**2
C Data type - real scalar
C T - Temperature.
C cgs units - K
C Data type - real scalar
C Y - Mass fractions of the species.
C cgs units - none
C Data type - real array
C Dimension Y(*) at least KK, the total number of
C species.
C ICKWRK - Array of integer workspace.
C Data type - integer array
C Dimension ICKWRK(*) at least LENIWK.
C RCKWRK - Array of real work space.
C Data type - real array
C Dimension RCKWRK(*) at least LENRWK.
C
C OUTPUT
C ABMS - Mean Helmholtz free energy in mass units.
C cgs units - ergs/gm
C Data type - real scalar
C
C END PROLOGUE
C
C*****precision > double
IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N)
C*****END precision > double
C*****precision > single
C IMPLICIT REAL (A-H, O-Z), INTEGER (I-N)
C*****END precision > single
C
DIMENSION Y(*), ICKWRK(*), RCKWRK(*)
COMMON /CKSTRT/ NMM , NKK , NII , MXSP, MXTB, MXTP, NCP , NCP1,
1 NCP2, NCP2T,NPAR, NLAR, NFAR, NLAN, NFAL, NREV,
2 NTHB, NRLT, NWL, IcMM, IcKK, IcNC, IcPH, IcCH,
3 IcNT, IcNU, IcNK, IcNS, IcNR, IcLT, IcRL, IcRV,
4 IcWL, IcFL, IcFO, IcKF, IcTB, IcKN, IcKT, NcAW,
5 NcWT, NcTT, NcAA, NcCO, NcRV, NcLT, NcRL, NcFL,
6 NcKT, NcWL, NcRU, NcRC, NcPA, NcKF, NcKR, NcK1,
7 NcK2, NcK3, NcK4, NcI1, NcI2, NcI3, NcI4
COMMON /MACH/ SMALL,BIG,EXPARG
C
CALL CKSML (T, ICKWRK, RCKWRK, RCKWRK(NcK1))
CALL CKUML (T, ICKWRK, RCKWRK, RCKWRK(NcK2))
CALL CKYTX (Y, ICKWRK, RCKWRK, RCKWRK(NcK3))
C
RLNP = RCKWRK(NcRU) * LOG (P / RCKWRK(NcPA))
C
SUM = 0.0
DO 100 K = 1, NKK
SUM = SUM + RCKWRK(NcK3 + K - 1) *
1 ( RCKWRK(NcK2 + K - 1) - T *
2 ( RCKWRK(NcK1 + K - 1) -
3 RCKWRK(NcRU)*
4 LOG(MAX(RCKWRK(NcK3 + K - 1),SMALL)) - RLNP))
100 CONTINUE
C
CALL CKMMWY (Y, ICKWRK, RCKWRK, WTM)
ABMS = SUM / WTM
RETURN
END
C
C----------------------------------------------------------------------C
C
SUBROUTINE CKAML (T, ICKWRK, RCKWRK, AML)
C
C START PROLOGUE
C
C SUBROUTINE CKAML (T, ICKWRK, RCKWRK, AML)
C Returns the standard state Helmholtz free energies in molar
C units; see Eq. (25).
C
C INPUT
C T - Temperature.
C cgs units - K
C Data type - real scalar
C ICKWRK - Array of integer workspace.
C Data type - integer array
C Dimension ICKWRK(*) at least LENIWK.
C RCKWRK - Array of real work space.
C Data type - real array
C Dimension RCKWRK(*) at least LENRWK.
C
C OUTPUT
C AML - Standard state Helmholtz free energies in molar units
C for the species.
C cgs units - ergs/mole
C Data type - real array
C Dimension AML(*) at least KK, the total number of
C species.
C
C END PROLOGUE
C
C*****precision > double
IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N)
C*****END precision > double
C*****precision > single
C IMPLICIT REAL (A-H, O-Z), INTEGER (I-N)
C*****END precision > single
C
DIMENSION ICKWRK(*), RCKWRK(*), AML(*)
COMMON /CKSTRT/ NMM , NKK , NII , MXSP, MXTB, MXTP, NCP , NCP1,
1 NCP2, NCP2T,NPAR, NLAR, NFAR, NLAN, NFAL, NREV,
2 NTHB, NRLT, NWL, IcMM, IcKK, IcNC, IcPH, IcCH,
3 IcNT, IcNU, IcNK, IcNS, IcNR, IcLT, IcRL, IcRV,
4 IcWL, IcFL, IcFO, IcKF, IcTB, IcKN, IcKT, NcAW,
5 NcWT, NcTT, NcAA, NcCO, NcRV, NcLT, NcRL, NcFL,
6 NcKT, NcWL, NcRU, NcRC, NcPA, NcKF, NcKR, NcK1,
7 NcK2, NcK3, NcK4, NcI1, NcI2, NcI3, NcI4
C
CALL CKSML (T, ICKWRK, RCKWRK, RCKWRK(NcK1))
CALL CKHML (T, ICKWRK, RCKWRK, RCKWRK(NcK2))
C
RUT = T*RCKWRK(NcRU)
DO 150 K = 1, NKK
AML(K) = RCKWRK(NcK2 + K - 1) - RUT - T*RCKWRK(NcK1 + K - 1)
150 CONTINUE
RETURN
END
C
C----------------------------------------------------------------------C
C
SUBROUTINE CKAMS (T, ICKWRK, RCKWRK, AMS)
C
C START PROLOGUE
C
C SUBROUTINE CKAMS (T, ICKWRK, RCKWRK, AMS)
C Returns the standard state Helmholtz free energies in mass
C units; see Eq. (32).
C
C INPUT
C T - Temperature.
C cgs units - K
C Data type - real scalar
C ICKWRK - Array of integer workspace.
C Data type - integer array
C Dimension ICKWRK(*) at least LENIWK.
C RCKWRK - Array of real work space.
C Data type - real array
C Dimension RCKWRK(*) at least LENRWK.
C
C OUTPUT
C AMS - Standard state Helmholtz free energies in mass units
C for the species.
C cgs units - ergs/gm
C Data type - real array
C Dimension AMS(*) at least KK, the total number of
C species.
C
C END PROLOGUE
C
C*****precision > double
IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N)
C*****END precision > double
C*****precision > single
C IMPLICIT REAL (A-H, O-Z), INTEGER (I-N)
C*****END precision > single
C
DIMENSION ICKWRK(*), RCKWRK(*), AMS(*)
COMMON /CKSTRT/ NMM , NKK , NII , MXSP, MXTB, MXTP, NCP , NCP1,
1 NCP2, NCP2T,NPAR, NLAR, NFAR, NLAN, NFAL, NREV,
2 NTHB, NRLT, NWL, IcMM, IcKK, IcNC, IcPH, IcCH,
3 IcNT, IcNU, IcNK, IcNS, IcNR, IcLT, IcRL, IcRV,
4 IcWL, IcFL, IcFO, IcKF, IcTB, IcKN, IcKT, NcAW,
5 NcWT, NcTT, NcAA, NcCO, NcRV, NcLT, NcRL, NcFL,
6 NcKT, NcWL, NcRU, NcRC, NcPA, NcKF, NcKR, NcK1,
7 NcK2, NcK3, NcK4, NcI1, NcI2, NcI3, NcI4
C
CALL CKSMS (T, ICKWRK, RCKWRK, RCKWRK(NcK1))
CALL CKHMS (T, ICKWRK, RCKWRK, RCKWRK(NcK2))
C
RUT = T*RCKWRK(NcRU)
DO 150 K = 1, NKK
AMS(K) = RCKWRK(NcK2 + K - 1) - RUT/RCKWRK(NcWT + K - 1)
1 - T*RCKWRK(NcK1 + K - 1)
150 CONTINUE
RETURN
END
C
C----------------------------------------------------------------------C
C
SUBROUTINE CKATHM (NDIM1, NDIM2, ICKWRK, RCKWRK, MAXTP, NT, TMP,
1 A)
C
C START PROLOGUE
C
C SUBROUTINE CKATHM (NDIM1, NDIM2, ICKWRK, RCKWRK, MAXTP, NT, TMP,
C A)
C Returns the coefficients of the fits for thermodynamic properties
C of the species; see Eqns. (19)-(21).
C
C INPUT
C NDIM1 - First dimension of the three-dimensional array of
C thermodynamic fit coefficients, A; NDIM1 must be at
C least NCP2, the total number of coefficients for one
C temperature range.
C NDIM2 - Second dimension of the three-dimensionalarray of
C thermodynamic fit coefficients, A; NDIM2 must be at
C least MXPT-1, the total number of temperature ranges.
C ICKWRK - Array of integer workspace.
C Data type - integer array
C Dimension ICKWRK(*) at least LENIWK.
C RCKWRK - Array of real work space.
C Data type - real array
C Dimension RCKWRK(*) at least LENRWK.
C
C OUTPUT
C NT - Number of temperatures used for fitting coefficients of
C thermodynamic properties for the species.
C Data type - integer array
C Dimension NT(*) at least KK, the total number of
C species.
C TMP - Common temperatures dividing the thermodynamic fits for
C the species.
C cgs units - K
C Data type - real array
C Dimension TMP(MAXT,*) exactly MAXT for the first
C dimension (the maximum number of temperatures
C allowed for a species) , and at least KK for the
C second dimension (the total number of species)
C A - Three dimensional array of fit coefficients to the
C thermodynamic data for the species.
C The indicies in A(N,L,K) mean-
C N = 1,NN are polynomial coefficients in CP/R
C CP/R(K)=A(1,L,K) + A(2,L,K)*T + A(3,L,K)*T**2 + ...
C N = NN+1 is a6 in Eq. (20)
C N = NN+2 is a7 in Eq. (21)
C L = 1..MXTP-1 is for each temperature range.
C K is the species index
C Data type - real array
C Dimension A(NPCP2,NDIM2,*) exactly NPCP2 and MXTP-1
C for the first and second dimensions and at least
C KK for the third.
C
C END PROLOGUE
C
C*****precision > double
IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N)
C*****END precision > double
C*****precision > single
C IMPLICIT REAL (A-H, O-Z), INTEGER (I-N)
C*****END precision > single
C
DIMENSION NT(*), TMP(MAXTP,*), A(NDIM1,NDIM2,*),
1 ICKWRK(*), RCKWRK(*)
COMMON /CKSTRT/ NMM , NKK , NII , MXSP, MXTB, MXTP, NCP , NCP1,
1 NCP2, NCP2T,NPAR, NLAR, NFAR, NLAN, NFAL, NREV,
2 NTHB, NRLT, NWL, IcMM, IcKK, IcNC, IcPH, IcCH,
3 IcNT, IcNU, IcNK, IcNS, IcNR, IcLT, IcRL, IcRV,
4 IcWL, IcFL, IcFO, IcKF, IcTB, IcKN, IcKT, NcAW,
5 NcWT, NcTT, NcAA, NcCO, NcRV, NcLT, NcRL, NcFL,
6 NcKT, NcWL, NcRU, NcRC, NcPA, NcKF, NcKR, NcK1,
7 NcK2, NcK3, NcK4, NcI1, NcI2, NcI3, NcI4
C
DO 100 K = 1, NKK
NT(K) = ICKWRK(IcNT + K - 1)
100 CONTINUE
C
DO 140 L = 1, MXTP
DO 140 K = 1, NKK
TMP(L,K) = RCKWRK(NcTT + (K-1)*MXTP + L - 1)
140 CONTINUE
C
DO 150 K = 1, NKK
DO 150 L = 1, MXTP-1
NA1 = NcAA + (L-1)*NCP2 + (K-1)*NCP2T
DO 150 M = 1, NCP2
A(M, L, K) = RCKWRK(NA1 + M - 1)
150 CONTINUE
C
RETURN
END
C
C----------------------------------------------------------------------C
C
SUBROUTINE CKAWT (ICKWRK, RCKWRK, AWT)
C
C START PROLOGUE
C
C SUBROUTINE CKAWT (ICKWRK, RCKWRK, AWT)
C Returns the atomic weights of the elements
C
C INPUT
C ICKWRK - Array of integer workspace.
C Data type - integer array
C Dimension ICKWRK(*) at least LENIWK.
C RCKWRK - Array of real work space.
C Data type - real array
C Dimension RCKWRK(*) at least LENRWK.
C
C OUTPUT
C AWT - Atomic weights of the elements.
C cgs units - gm/mole
C Data type - real array
C Dimension AWT(*) at least MM, the total number of
C elements in the problem.
C
C END PROLOGUE
C
C*****precision > double
IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N)
C*****END precision > double
C*****precision > single
C IMPLICIT REAL (A-H, O-Z), INTEGER (I-N)
C*****END precision > single
C
DIMENSION ICKWRK(*), RCKWRK(*), AWT(*)
COMMON /CKSTRT/ NMM , NKK , NII , MXSP, MXTB, MXTP, NCP , NCP1,
1 NCP2, NCP2T,NPAR, NLAR, NFAR, NLAN, NFAL, NREV,
2 NTHB, NRLT, NWL, IcMM, IcKK, IcNC, IcPH, IcCH,
3 IcNT, IcNU, IcNK, IcNS, IcNR, IcLT, IcRL, IcRV,
4 IcWL, IcFL, IcFO, IcKF, IcTB, IcKN, IcKT, NcAW,
5 NcWT, NcTT, NcAA, NcCO, NcRV, NcLT, NcRL, NcFL,
6 NcKT, NcWL, NcRU, NcRC, NcPA, NcKF, NcKR, NcK1,
7 NcK2, NcK3, NcK4, NcI1, NcI2, NcI3, NcI4
C
DO 100 M = 1, NMM
AWT(M) = RCKWRK(NcAW + M - 1)
100 CONTINUE
C
RETURN
END
C
C----------------------------------------------------------------------C
C
SUBROUTINE CKCDC (T, C, ICKWRK, RCKWRK, CDOT, DDOT)
C
C START PROLOGUE
C
C SUBROUTINE CKCDC (T, C, ICKWRK, RCKWRK, CDOT, DDOT)
C Returns the molar creation and destruction rates of the species
C given the temperature and molar concentrations; see Eq. (73).
C
C INPUT
C T - Temperature.
C cgs units - K
C Data type - real scalar
C C - Molar concentrations of the species.
C cgs units - mole/cm**3
C Data type - real array
C Dimension C(*) at least KK, the total number of
C species.
C ICKWRK - Array of integer workspace.
C Data type - integer array
C Dimension ICKWRK(*) at least LENIWK.
C RCKWRK - Array of real work space.
C Data type - real array
C Dimension RCKWRK(*) at least LENRWK.
C
C OUTPUT
C CDOT - Chemical molar creation rates of the species.
C cgs units - mole/(cm**3*sec)
C Data type - real array
C Dimension CDOT(*) at least KK, the total number of
C species.
C DDOT - Chemical molar destruction rates of the species.
C cgs units - moles/(cm**3*sec)
C Data type - real array
C Dimension DDOT(*) at least KK, the total number of
C species.
C END PROLOGUE
C
C*****precision > double
IMPLICIT DOUBLE PRECISION (A-H, O-Z), INTEGER (I-N)
C*****END precision > double
C*****precision > single
C IMPLICIT REAL (A-H, O-Z), INTEGER (I-N)
C*****END precision > single
C
DIMENSION ICKWRK(*), RCKWRK(*), C(*), CDOT(*), DDOT(*)
COMMON /CKSTRT/ NMM , NKK , NII , MXSP, MXTB, MXTP, NCP , NCP1,
1 NCP2, NCP2T,NPAR, NLAR, NFAR, NLAN, NFAL, NREV,
2 NTHB, NRLT, NWL, IcMM, IcKK, IcNC, IcPH, IcCH,
3 IcNT, IcNU, IcNK, IcNS, IcNR, IcLT, IcRL, IcRV,
4 IcWL, IcFL, IcFO, IcKF, IcTB, IcKN, IcKT, NcAW,
5 NcWT, NcTT, NcAA, NcCO, NcRV, NcLT, NcRL, NcFL,
6 NcKT, NcWL, NcRU, NcRC, NcPA, NcKF, NcKR, NcK1,
7 NcK2, NcK3, NcK4, NcI1, NcI2, NcI3, NcI4
C
CALL CKRATT (RCKWRK, ICKWRK, NII, MXSP, RCKWRK(NcRU),
1 RCKWRK(NcPA), T, ICKWRK(IcNS), ICKWRK(IcNU),
2 ICKWRK(IcNK), NPAR+1, RCKWRK(NcCO), NREV,
3 ICKWRK(IcRV), RCKWRK(NcRV), NLAN, NLAR, ICKWRK(IcLT),
4 RCKWRK(NcLT), NRLT, ICKWRK(IcRL), RCKWRK(NcRL),
5 RCKWRK(NcK1), RCKWRK(NcKF), RCKWRK(NcKR),