TQSNL

Fortran

TQSNL(MAXIT, ACC, YMIN, ADG, IWSG, IWSE)
C-interface

tq_snl(TC_INT maxit,TC_FLOAT acc,TC_FLOAT ymin,TC_STRING adg,TC_INT* iwsg,TC_INT* iwse);

Full name:

Set Numerical Limits

Purpose:

To set the Numerical Limits to be used inside POLY-3.

Comments:

It is not necessary unless the calculation fails.

Arguments

Name

Type

Value set on call or returned

MAXIT

Double precision

Set maximum number of iterations when calculating equilibrium. Default value is 500.

ACC

Double precision

Set required relative accuracy when calculating equilibrium. Default value is 1E-6.

YMIN

Double precision

Set smallest fraction to assign to unstable constituents. Default value is 1E-30.

ADG

Character*1

Approximate driving force for metastable phases. Y is the default. Enter N to change the default as required and based on the options described below.

This setting involves the convergence of metastable phases and affects their driving forces. It can also have an effect on when an equilibrium is considered successful.

The default is to allow an equilibrium with metastable phases that have not converged, as long as the stable phases have converged. This is efficient but often causes approximate values of the driving forces for the metastable phases.

If you change the default, it enforces metastable phases to converge. This gives accurate driving forces for metastable phases as well as stable phases. It can however take a slightly longer time, and if metastable phases do not converge it causes the equilibrium calculation to fail.

IWSG

Integer array

Workspace

IWSE

Integer array

Workspace

Note the following conventions to distinguish between the programming languages.

  • Routines starting with TQXXX, for example, TQGDAT, are in the Fortran interface
  • Routines starting with tq_xxxx, for example tq_gdat, are in the C-interface.
  • In Fortran, all routines are subroutines and do not return any values except where explicitly declared as functions.
  • All the C procedures are declared as void and do not return any values except where explicitly otherwise declared.

An example of how to read the subroutine definitions.

How to read the subroutine definitions with the TQ-Interface