Gems3k
3.1
GEMS3K standalone solver for geochemical equilibria
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Flags and thresholds for numeric modules. More...
#include <m_param.h>
Public Member Functions | |
void | write (fstream &oss) |
Public Attributes | |
long int | PC |
Mode of PhaseSelect() operation ( 0 1 2 ... ) { 1 }. | |
long int | PD |
abs(PD): Mode of execution of CalculateActivityCoefficients() functions { 2 }. | |
long int | PRD |
Since r1583/r409: Disable (0) or activate (-5 or less) the SpeciationCleanup() procedure { -5 }. | |
long int | PSM |
Level of diagnostic messages: 0- disabled (no ipmlog file); 1- errors; 2- also warnings 3- uDD trace { 1 }. | |
long int | DP |
Maximum allowed number of iterations in the MassBalanceRefinement() procedure { 30 }. | |
long int | DW |
Since r1583: Activate (1) or disable (0) error condition when DP was exceeded { 1 }. | |
long int | DT |
Since r1583/r409: DHB is relative for all (0) or absolute (-6 or less ) cutoff for major ICs { 0 }. | |
long int | PLLG |
IPM tolerance for detecting divergence in dual solution { 10; range 1 to 1000; 0 disables the detection }. | |
long int | PE |
Flag for using electroneutrality condition in GEM IPM calculations { 0 1 }. | |
long int | IIM |
< Maximum allowed number of iterations in the MainIPM_Descent() procedure up to 9999 { 1000 } | |
double | DG |
Standart total moles { 1e5 }. | |
double | DHB |
Maximum allowed relative mass balance residual for Independent Components ( 1e-9 to 1e-15 ) { 1e-10 }. | |
double | DS |
Cutoff minimum mole amount of stable Phase present in the IPM primal solution { 1e-12 }. | |
double | DK |
IPM-2 convergence threshold for the Dikin criterion (may be set in the interval 1e-6 < DK < 1e-4) { 1e-5 }. | |
double | DF |
Threshold for the application of the Karpov phase stability criterion: (Fa > DF) for a lost stable phase { 0.01 }. | |
double | DFM |
Threshold for Karpov stability criterion f_a for insertion of a phase (Fa < -DFM) for a present unstable phase { 0.1 }. | |
double | DFYw |
Insertion mole amount for water-solvent { 1e-6 }. | |
double | DFYaq |
Insertion mole amount for aqueous species { 1e-6 }. | |
double | DFYid |
Insertion mole amount for ideal solution components { 1e-6 }. | |
double | DFYr |
Insertion mole amount for major solution components { 1e-6 }. | |
double | DFYh |
Insertion mole amount for minor solution components { 1e-6 }. | |
double | DFYc |
Insertion mole amount for single-component phase { 1e-6 }. | |
double | DFYs |
Insertion mole amount used in PhaseSelect() for a condensed phase component { 1e-7 }. | |
double | DB |
Minimum amount of Independent Component in the bulk system composition (except charge "Zz") (moles) (1e-17) | |
double | AG |
Smoothing parameter for non-ideal increments to primal chemical potentials between IPM descent iterations { -1 }. | |
double | DGC |
Exponent in the sigmoidal smoothing function, or minimal smoothing factor in new functions { -0.99 }. | |
double | GAR |
Initial activity coefficient value for major (M) species in a solution phase before LPP approximation { 1 }. | |
double | GAH |
Initial activity coefficient value for minor (J) species in a solution phase before LPP approximation { 1000 }. | |
double | GAS |
Since r1583/r409: threshold for primal-dual chem.pot.difference (mol/mol) used in SpeciationCleanup() { 1e-3 }. | |
double | DNS |
Standard surface density (nm-2) for calculating activity of surface species (12.05) | |
double | XwMin |
Cutoff mole amount for elimination of water-solvent { 1e-9 }. | |
double | ScMin |
Cutoff mole amount for elimination of solid sorbent {1e-7}. | |
double | DcMin |
Cutoff mole amount for elimination of solution- or surface species { 1e-30 }. | |
double | PhMin |
Cutoff mole amount for elimination of non-electrolyte solution phase with all its components { 1e-10 }. | |
double | ICmin |
Minimal effective ionic strength (molal), below which the activity coefficients for aqueous species are set to 1. { 3e-5 }. | |
double | EPS |
Precision criterion of the SolveSimplex() procedure to obtain the AIA ( 1e-6 to 1e-14 ) { 1e-10 }. | |
double | IEPS |
Convergence parameter of SACT calculation in sorption/surface complexation models { 0.01 to 0.000001, default 0.001 }. | |
double | DKIN |
Tolerance on the amount of DC with two-side metastability constraints { 1e-7 }. | |
char * | tprn |
internal |
Flags and thresholds for numeric modules.
double BASE_PARAM::GAS |
Since r1583/r409: threshold for primal-dual chem.pot.difference (mol/mol) used in SpeciationCleanup() { 1e-3 }.
before: Obsolete IPM-2 balance accuracy control ratio DHBM[i]/b[i], for minor ICs { 1e-3 }
long int BASE_PARAM::PD |
abs(PD): Mode of execution of CalculateActivityCoefficients() functions { 2 }.
Modes: 0-invoke, 1-at MBR only, 2-every MBR it, every IPM it. 3-not MBR, every IPM it. if PD < 0 then use test qd_real accuracy mode