Fix a few minor issues with parabolic potential (#78)

ORNL · Dec 9, 2024 · 62c957a · 62c957a
1 parent 871f231
commit 62c957a
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Showing 2 changed files with 10 additions and 32 deletions.
diff --git a/src/ParabolicFreeEnergyFunctionsBinaryThreePhase.cc b/src/ParabolicFreeEnergyFunctionsBinaryThreePhase.cc
@@ -230,10 +230,6 @@ int ParabolicFreeEnergyFunctionsBinaryThreePhase::computePhaseConcentrations(
         = { { aA_[0], aA_[1] }, { bA_[0], bA_[1] }, { cA_[0], cA_[1] } };
     double coeffB[3][2]
         = { { aB_[0], aB_[1] }, { bB_[0], bB_[1] }, { cB_[0], cB_[1] } };
-    std::cout << " aB_[0]=" << aB_[0] << std::endl;
-    std::cout << " aB_[1]=" << aB_[1] << std::endl;
-    std::cout << " cB_[0]=" << cB_[0] << std::endl;
-    std::cout << " cB_[1]=" << cB_[1] << std::endl;
 
     ParabolicConcSolverBinaryThreePhase solver;
     solver.setup(conc[0], hphi0, hphi1, hphi2, temperature - Tref_, coeffL,
@@ -307,39 +303,21 @@ void ParabolicFreeEnergyFunctionsBinaryThreePhase::printEnergyVsComposition(
     const double temperature, std::ostream& os, const double cmin,
     const double cmax, const int npts)
 {
-    const double dc = (cmax - cmin) / (double)(npts - 1);
+    const double dc      = (cmax - cmin) / (double)(npts - 1);
+    const double phil[3] = { 1., 0., 0. };
+    const double phia[3] = { 0., 1., 0. };
+    const double phib[3] = { 0., 0., 1. };
 
-    os << "#phi0=1" << std::endl;
+    os << "c, fL, fA, fB" << std::endl;
     for (int i = 0; i < npts; i++)
     {
         const double conc = i * dc + cmin;
 
-        const double phi[3] = { 1., 0., 0. };
+        double el = fchem(phil, &conc, temperature);
+        double ea = fchem(phia, &conc, temperature);
+        double eb = fchem(phib, &conc, temperature);
 
-        double e = fchem(phi, &conc, temperature);
-        os << conc << "\t" << e << std::endl;
-    }
-    os << std::endl << std::endl;
-
-    os << "#phi1=1" << std::endl;
-    for (int i = 0; i < npts; i++)
-    {
-        const double conc = i * dc + cmin;
-
-        const double phi[3] = { 0., 1., 0. };
-        double e            = fchem(phi, &conc, temperature);
-        os << conc << "\t" << e << std::endl;
-    }
-    os << std::endl << std::endl;
-
-    os << "#phi2=1" << std::endl;
-    for (int i = 0; i < npts; i++)
-    {
-        const double conc = i * dc + cmin;
-
-        const double phi[3] = { 0., 0., 1. };
-        double e            = fchem(phi, &conc, temperature);
-        os << conc << "\t" << e << std::endl;
+        os << conc << ", " << el << ", " << ea << ", " << eb << std::endl;
     }
 }
 }
diff --git a/tests/testParabolicFreeEnergyBinaryThreePhase.cc b/tests/testParabolicFreeEnergyBinaryThreePhase.cc
@@ -17,7 +17,7 @@ TEST_CASE("Parabolic conc solver binary three phase KKS, two-phase consistancy",
     double coeffA[3][2] = { { 22130.9, -4.4354 }, { -10192.4, 2.6104 },
         { -10276.25, -8.7833 } };
     double coeffB[3][2]
-        = { { 22090.9, -4.4330 }, { -9841.2, 2.4252 }, { -10439.2, -8.8977 } };
+        = { { 22090.9, -4.4330 }, { -9841.2, 2.4252 }, { -10430.25, -8.8977 } };
     double coeffL[3][2]
         = { { 17183.8, -3.9748 }, { -8659.95, 2.4447 }, { -10439.2, -9.6344 } };
     const double Tref = 1500.;