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Consolidate some code #66

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Oct 31, 2024
Merged

Consolidate some code #66

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16 changes: 2 additions & 14 deletions src/CALPHADFreeEnergyFunctionsBinary.cc
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Expand Up @@ -251,27 +251,15 @@ bool CALPHADFreeEnergyFunctionsBinary::computeCeqT(
//=======================================================================

void CALPHADFreeEnergyFunctionsBinary::computePhasesFreeEnergies(
const double temperature, const double* const hphi, const double conc,
const double temperature, const double* const phi, const double conc,
double& fl, double& fa)
{
// std::cout<<"CALPHADFreeEnergyFunctionsBinary::computePhasesFreeEnergies()"<<endl;

double c[2] = { conc, conc };

// evaluate temperature dependent parameters
CalphadDataType fA[2];
CalphadDataType fB[2];
int ret = computePhaseConcentrations(temperature, &conc, phi, c);

CalphadDataType Lmix_L[4];
CalphadDataType Lmix_A[4];
computeTdependentParameters(temperature, Lmix_L, Lmix_A, fA, fB);

double RT = GASCONSTANT_R_JPKPMOL * temperature;

CALPHADConcSolverBinary solver;
solver.setup(conc, hphi[0], 1. - hphi[0], RT, Lmix_L, Lmix_A, fA, fB);
int ret = solver.ComputeConcentration(
c, newton_tol_, newton_maxits_, newton_alpha_);
if (ret < 0)
{
#if 0
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34 changes: 1 addition & 33 deletions src/CALPHADFreeEnergyFunctionsBinary2Ph1Sl.cc
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Expand Up @@ -316,39 +316,7 @@ void CALPHADFreeEnergyFunctionsBinary2Ph1Sl::computePhasesFreeEnergies(

double c[2] = { conc, conc };

// evaluate temperature dependent parameters
CalphadDataType fA[2];
CalphadDataType fB[2];

CalphadDataType Lmix_L[4];
CalphadDataType Lmix_A[4];
computeTdependentParameters(temperature, Lmix_L, Lmix_A, fA, fB);

double RTinv = 1.0 / (GASCONSTANT_R_JPKPMOL * temperature);

// Get the sublattice stoichiometry
int p[2];
int q[2];
p[0] = sublattice_stoichiometry_phaseL_[0];
p[1] = sublattice_stoichiometry_phaseA_[0];
q[0] = sublattice_stoichiometry_phaseL_[1];
q[1] = sublattice_stoichiometry_phaseA_[1];

CALPHADConcSolverBinary2Ph1Sl solver;
solver.setup(conc, hphi[0], RTinv, Lmix_L, Lmix_A, fA, fB, p, q);
int ret = solver.ComputeConcentration(
c, newton_tol_, newton_maxits_, newton_alpha_);
if (ret < 0)
{
#if 0
std::cerr << "ERROR in "
"CALPHADFreeEnergyFunctionsBinary2Ph1Sl::"
"computePhasesFreeEnergies()"
" ---"
<< "conc=" << conc << ", hphi=" << hphi << std::endl;
abort();
#endif
}
int ret = computePhaseConcentrations(temperature, &conc, hphi, c);

// assert(c[0] >= 0.);
fl = computeFreeEnergy(temperature, &c[0], PhaseIndex::phaseL, false);
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90 changes: 1 addition & 89 deletions src/CALPHADFreeEnergyFunctionsBinary3Ph2Sl.cc
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Expand Up @@ -299,95 +299,7 @@ void CALPHADFreeEnergyFunctionsBinary3Ph2Sl::computePhasesFreeEnergies(

double c[3] = { conc, conc, conc };

// evaluate temperature dependent parameters
CalphadDataType fA[3];
CalphadDataType fB[3];

CalphadDataType Lmix_L[4];
CalphadDataType Lmix_A[4];
CalphadDataType Lmix_B[4];

computeTdependentParameters(temperature, Lmix_L, Lmix_A, Lmix_B, fA, fB);

double RTinv = 1.0 / (GASCONSTANT_R_JPKPMOL * temperature);

// Get the sublattice stoichiometry
int p[3];
int q[3];
p[0] = sublattice_stoichiometry_phaseL_[0];
p[1] = sublattice_stoichiometry_phaseA_[0];
p[2] = sublattice_stoichiometry_phaseB_[0];
q[0] = sublattice_stoichiometry_phaseL_[1];
q[1] = sublattice_stoichiometry_phaseA_[1];
q[2] = sublattice_stoichiometry_phaseB_[1];

CALPHADConcSolverBinary3Ph2Sl solver;
solver.setup(conc, hphi[0], hphi[1], hphi[2], RTinv, Lmix_L, Lmix_A, Lmix_B,
fA, fB, p, q);

// Loop that changes the initial conditions if the solver doesn't converge
int ret = -1;
int reset_index = 0;

#ifndef HAVE_OPENMP_OFFLOAD
std::random_device rd;
std::mt19937 prng(rd());
std::uniform_real_distribution<double> dist_generator(0.0, 1.0);
#endif

while (ret == -1)
{
ret = solver.ComputeConcentration(
c, newton_tol_, newton_maxits_, newton_alpha_);

#ifndef HAVE_OPENMP_OFFLOAD
if (ret == -1)
{
if (reset_index >= newton_max_resets_)
{
std::cout << "WARNING: Maximum number of restarts ("
<< newton_max_resets_
<< ") reached in "
"Newton solve without convergence."
<< std::endl;
break;
}
else
{
// Randomly pick sublattice occupations
double y0 = dist_generator(prng);
double y1 = dist_generator(prng);
double y2 = dist_generator(prng);

c[0] = (y0 + p[0]) / (p[0] + q[0]);
c[1] = (y1 + p[1]) / (p[1] + q[1]);
c[2] = (y0 + p[2]) / (p[2] + q[2]);

// std::cout << "New initial conditions: " << c[0] << " " <<
// c[1]
// << " " << c[2] << std::endl;
}
}
#else
break;
#endif

reset_index++;
}

if (ret < 0)
{
#ifndef HAVE_OPENMP_OFFLOAD
std::cerr << "ERROR in "
"CALPHADFreeEnergyFunctionsBinary3Ph2Sl::"
"computePhasesFreeEnergies()"
" ---"
<< conc << ", hphi0=" << hphi[0] << ", hphi1=" << hphi[1]
<< ", hphi2=" << hphi[2] << "x=" << c[0] << ", " << c[1]
<< ", " << c[2] << std::endl;
// abort();
#endif
}
int ret = computePhaseConcentrations(temperature, &conc, hphi, c);

// assert(c[0] >= 0.);
fl = computeFreeEnergy(temperature, &c[0], PhaseIndex::phaseL, false);
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19 changes: 1 addition & 18 deletions src/CALPHADFreeEnergyFunctionsBinaryThreePhase.cc
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Expand Up @@ -236,25 +236,8 @@ void CALPHADFreeEnergyFunctionsBinaryThreePhase::computePhasesFreeEnergies(

double c[3] = { conc, conc, conc };

// evaluate temperature dependent parameters
CalphadDataType fA[3];
CalphadDataType fB[3];

CalphadDataType Lmix_L[4];
CalphadDataType Lmix_A[4];
CalphadDataType Lmix_B[4];
int ret = computePhaseConcentrations(temperature, &conc, hphi, c);

computeTdependentParameters(temperature, Lmix_L, Lmix_A, Lmix_B, fA, fB);
assert(fA[0] == fA[0]);
assert(Lmix_L[0] == Lmix_L[0]);

double RT = GASCONSTANT_R_JPKPMOL * temperature;

CALPHADConcSolverBinaryThreePhase solver;
solver.setup(
conc, hphi[0], hphi[1], hphi[2], RT, Lmix_L, Lmix_A, Lmix_B, fA, fB);
int ret = solver.ComputeConcentration(
c, newton_tol_, newton_maxits_, newton_alpha_);
if (ret < 0)
{
#if 0
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40 changes: 2 additions & 38 deletions src/CALPHADFreeEnergyFunctionsTernary.cc
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Expand Up @@ -513,45 +513,9 @@ void CALPHADFreeEnergyFunctionsTernary::computePhasesFreeEnergies(

double cauxilliary[4] = { conc0, conc1, conc0, conc1 };

CalphadDataType L_AB_L[4];
CalphadDataType L_AC_L[4];
CalphadDataType L_BC_L[4];

CalphadDataType L_ABC_L[3];

CalphadDataType L_AB_S[4];
CalphadDataType L_AC_S[4];
CalphadDataType L_BC_S[4];

CalphadDataType L_ABC_S[3];
double conc[2] = { conc0, conc1 };
computePhaseConcentrations(temperature, conc, hphi, cauxilliary);

CalphadDataType fA[2];
CalphadDataType fB[2];
CalphadDataType fC[2];

computeTdependentParameters(temperature, L_AB_L, L_AC_L, L_BC_L, L_ABC_L,
L_AB_S, L_AC_S, L_BC_S, L_ABC_S, fA, fB, fC);

double RTinv = 1.0 / (GASCONSTANT_R_JPKPMOL * temperature);
CALPHADConcSolverTernary solver;
solver.setup(conc0, conc1, hphi[0], RTinv, L_AB_L, L_AC_L, L_BC_L, L_AB_S,
L_AC_S, L_BC_S, L_ABC_L, L_ABC_S, fA, fB, fC);
int ret
= solver.ComputeConcentration(cauxilliary, newton_tol_, newton_maxits_);
#ifndef HAVE_OPENMP_OFFLOAD
if (ret < 0)
{
std::cerr << "ERROR in "
"CALPHADFreeEnergyFunctionsTernary::"
"computePhasesFreeEnergies() "
"---"
<< "conc0=" << conc0 << ", conc1=" << conc1
<< ", hphi=" << hphi[0] << std::endl;
abort();
}

assert(conc0 >= 0.);
#endif
double concl[2] = { cauxilliary[0], cauxilliary[1] };
fl = computeFreeEnergy(temperature, &concl[0], PhaseIndex::phaseL, false);

Expand Down
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