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Fix use of Newton parameters #69

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merged 1 commit into from
Nov 7, 2024
Merged

Fix use of Newton parameters #69

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4 changes: 3 additions & 1 deletion src/CALPHADFreeEnergyFunctionsBinary.cc
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Expand Up @@ -212,6 +212,8 @@ bool CALPHADFreeEnergyFunctionsBinary::computeCeqT(
#endif
// assert(temperature > 0.);

const int maxnits = (maxits > 0) ? maxits : newton_maxits_;

// evaluate temperature dependent parameters
CalphadDataType fA[3];
CalphadDataType fB[3];
Expand All @@ -226,7 +228,7 @@ bool CALPHADFreeEnergyFunctionsBinary::computeCeqT(
CALPHADEqConcSolverBinary eq_solver;

eq_solver.setup(RT, Lmix_L, Lmix_A, fA, fB);
int ret = eq_solver.ComputeConcentration(ceq, newton_tol_, maxits);
int ret = eq_solver.ComputeConcentration(ceq, newton_tol_, maxnits);

#ifndef HAVE_OPENMP_OFFLOAD
if (ret >= 0)
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2 changes: 1 addition & 1 deletion src/CALPHADFreeEnergyFunctionsBinary.h
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Expand Up @@ -35,7 +35,7 @@ class CALPHADFreeEnergyFunctionsBinary
const double* const conc, const PhaseIndex pi, double* d2fdc2);

bool computeCeqT(const double temperature, double* ceq,
const int maxits = 20, const bool verbose = false);
const int maxits = -1, const bool verbose = false);

void preRunDiagnostics(const double T0 = 300., const double T1 = 3000.);

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