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Fix a bunch of little things with mixture derivatives; most tests pass now

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This commit is contained in:
Ian Bell
2015-08-14 18:24:05 -06:00
parent a714857bb0
commit 045ef05c9d
1 changed files with 226 additions and 100 deletions
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326
src/Backends/Helmholtz/MixtureDerivatives.cpp
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@@ -658,7 +658,7 @@ CoolPropDbl MixtureDerivatives::d2_nd_ndalphardni_dnj_dDelta_dTau__constx(Helmho
double line1 = d3_ndalphardni_dDelta2_dTau(HEOS, i, xN_flag)*nddeltadni__constT_V_nj(HEOS, j, xN_flag);
double line2 = d2_ndalphardni_dDelta_dTau(HEOS, i, xN_flag)*d_nddeltadni_dDelta(HEOS, j, xN_flag);
double line3 = d2_ndalphardni_dDelta_dTau(HEOS, i, xN_flag)*d_ndtaudni_dTau(HEOS, j, xN_flag);
double line4 = d3_ndalphardni_dDelta2_dTau(HEOS, i, xN_flag)*ndtaudni__constT_V_nj(HEOS, j, xN_flag);
double line4 = d3_ndalphardni_dDelta_dTau2(HEOS, i, xN_flag)*ndtaudni__constT_V_nj(HEOS, j, xN_flag);
double summer = 0;
std::size_t kmax = HEOS.mole_fractions.size();
if (xN_flag == XN_DEPENDENT){ kmax--; }
@@ -713,7 +713,7 @@ CoolPropDbl MixtureDerivatives::d2_nd_ndalphardni_dnj_dxk_dTau__constdelta(Helmh
+ d2_ndalphardni_dxj_dTau__constdelta_xi(HEOS, i, k, xN_flag)*d_ndtaudni_dTau(HEOS, j, xN_flag)
+ d3_ndalphardni_dxj_dTau2__constdelta_xi(HEOS, i, k, xN_flag)*ndtaudni__constT_V_nj(HEOS, j, xN_flag);
double line3 = d3_ndalphardni_dxj_dxk_dTau__constdelta_xi(HEOS, i, j, k, xN_flag) ;
double line3 = d3_ndalphardni_dxj_dxk_dTau__constdelta_xi(HEOS, i, j, k, xN_flag) - d2_ndalphardni_dxj_dTau__constdelta_xi(HEOS, i, k, xN_flag);
std::size_t mmax = HEOS.mole_fractions.size();
if (xN_flag == XN_DEPENDENT){ mmax--; }
@@ -733,7 +733,7 @@ CoolPropDbl MixtureDerivatives::d2_nd_ndalphardni_dnj_dxk_dDelta__consttau(Helmh
double line2 = d2_ndalphardni_dDelta_dTau(HEOS, i, xN_flag)*d_ndtaudni_dxj__constdelta_tau(HEOS, j, k, xN_flag)
+ d3_ndalphardni_dxj_dDelta_dTau__constxi(HEOS, i, k, xN_flag)*ndtaudni__constT_V_nj(HEOS, j, xN_flag);
double line3 = d3_ndalphardni_dxj_dxk_dDelta__consttau_xi(HEOS, i, j, k, xN_flag);
double line3 = d3_ndalphardni_dxj_dxk_dDelta__consttau_xi(HEOS, i, j, k, xN_flag) - d2_ndalphardni_dxj_dDelta__consttau_xi(HEOS, i, k, xN_flag);
std::size_t mmax = HEOS.mole_fractions.size();
if (xN_flag == XN_DEPENDENT){ mmax--; }
for (unsigned int m = 0; m < mmax; m++)
@@ -1008,6 +1008,16 @@ CoolPropDbl MixtureDerivatives::d3_ndalphardni_dxj_dxk_dDelta__consttau_xi(Helmh
using namespace CoolProp;
double mix_deriv_err_func(double numeric, double analytic)
{
if (std::abs(analytic) < DBL_EPSILON){
return std::abs(numeric - analytic);
}
else{
return (numeric/analytic-1);
}
}
static bool fluids_set = false;
static const std::size_t Ncomp_max = 6;
@@ -1163,6 +1173,54 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
HelmholtzEOSMixtureBackend &rHEOS_minusrho_constT = *(HEOS_minusrho_constT[Ncomp][0].get());
const std::vector<CoolPropDbl> &z = rHEOS.get_mole_fractions();
std::ostringstream ss3o55; ss3o55 << "dLstar_Tau";
SECTION(ss3o55.str(), "")
{
Eigen::MatrixXd analytic = MixtureDerivatives::dLstar_dX(rHEOS, xN_flag, CoolProp::iTau);
Eigen::MatrixXd m1 = MixtureDerivatives::Lstar(rHEOS_plusT_constrho, xN_flag); double tau1 = rHEOS_plusT_constrho.tau();
Eigen::MatrixXd m2 = MixtureDerivatives::Lstar(rHEOS_minusT_constrho, xN_flag); double tau2 = rHEOS_minusT_constrho.tau();
Eigen::MatrixXd numeric = (m1 - m2)/(tau1 - tau2);
double err = ((analytic-numeric).array()/analytic.array()).cwiseAbs().sum()/Ncomp/Ncomp;
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-12);
}
std::ostringstream ss3o5; ss3o5 << "dLstar_dDelta";
SECTION(ss3o5.str(), "") {
Eigen::MatrixXd analytic = MixtureDerivatives::dLstar_dX(rHEOS, xN_flag, CoolProp::iDelta);
Eigen::MatrixXd m1 = MixtureDerivatives::Lstar(rHEOS_plusrho_constT, xN_flag); double delta1 = rHEOS_plusrho_constT.delta();
Eigen::MatrixXd m2 = MixtureDerivatives::Lstar(rHEOS_minusrho_constT, xN_flag); double delta2 = rHEOS_minusrho_constT.delta();
Eigen::MatrixXd numeric = (m1 - m2)/(delta1 - delta2);
double err = ((analytic-numeric).array()/analytic.array()).cwiseAbs().sum()/Ncomp/Ncomp;
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-12);
}
std::ostringstream ss3o6; ss3o6 << "dMstar_dTau";
SECTION(ss3o6.str(), "")
{
Eigen::MatrixXd analytic = MixtureDerivatives::dMstar_dX(rHEOS, xN_flag, CoolProp::iTau);
Eigen::MatrixXd m1 = MixtureDerivatives::Mstar(rHEOS_plusT_constrho, xN_flag); double tau1 = rHEOS_plusT_constrho.tau();
Eigen::MatrixXd m2 = MixtureDerivatives::Mstar(rHEOS_minusT_constrho, xN_flag); double tau2 = rHEOS_minusT_constrho.tau();
Eigen::MatrixXd numeric = (m1 - m2)/(tau1 - tau2);
double err = ((analytic-numeric).array()/analytic.array()).cwiseAbs().sum()/Ncomp/Ncomp;
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-12);
}
std::ostringstream ss3o7; ss3o7 << "dMstar_dDelta";
SECTION(ss3o7.str(), "")
{
Eigen::MatrixXd analytic = MixtureDerivatives::dMstar_dX(rHEOS, xN_flag, CoolProp::iDelta);
Eigen::MatrixXd m1 = MixtureDerivatives::Mstar(rHEOS_plusrho_constT, xN_flag); double delta1 = rHEOS_plusrho_constT.delta();
Eigen::MatrixXd m2 = MixtureDerivatives::Mstar(rHEOS_minusrho_constT, xN_flag); double delta2 = rHEOS_minusrho_constT.delta();
Eigen::MatrixXd numeric = (m1 - m2)/(delta1 - delta2);
double err = ((analytic-numeric).array()/analytic.array()).cwiseAbs().sum()/Ncomp/Ncomp;
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-12);
}
// These ones only require the i index
for (std::size_t i = 0; i< Ncomp; ++i)
@@ -1181,7 +1239,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = log(MixtureDerivatives::fugacity_i(rHEOS_plusT_constrho, i, xN_flag));
double v2 = log(MixtureDerivatives::fugacity_i(rHEOS_minusT_constrho, i, xN_flag));
double numeric = (v1 - v2)/(2*dT);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1194,7 +1252,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = log(MixtureDerivatives::fugacity_i(rHEOS_plusrho_constT, i, xN_flag)), p1 = rHEOS_plusrho_constT.p();
double v2 = log(MixtureDerivatives::fugacity_i(rHEOS_minusrho_constT, i, xN_flag)), p2 = rHEOS_minusrho_constT.p();
double numeric = (v1 - v2)/(p1 - p2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1207,7 +1265,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = log(MixtureDerivatives::fugacity_i(rHEOS_plusrho_constT, i, xN_flag));
double v2 = log(MixtureDerivatives::fugacity_i(rHEOS_minusrho_constT, i, xN_flag));
double numeric = (v1 - v2)/(2*dT);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1220,7 +1278,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::ln_fugacity_coefficient(rHEOS_plusrho_constT, i, xN_flag), p1 = rHEOS_plusrho_constT.p();
double v2 = MixtureDerivatives::ln_fugacity_coefficient(rHEOS_minusrho_constT, i, xN_flag), p2 = rHEOS_minusrho_constT.p();
double numeric = (v1 - v2)/(p1 - p2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CHECK(err < 1e-8);
}
/*std::ostringstream ss1;
@@ -1270,7 +1328,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CHECK(err < 1e-8);
}
std::ostringstream ss3a;
@@ -1282,7 +1340,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::dalphar_dxi(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::dalphar_dxi(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CHECK(err < 1e-8);
}
std::ostringstream ss4a;
@@ -1294,7 +1352,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::dalphar_dxi(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::dalphar_dxi(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CHECK(err < 1e-8);
}
std::ostringstream ss4;
@@ -1305,7 +1363,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CHECK(err < 1e-8);
}
std::ostringstream ss5;
@@ -1317,7 +1375,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszi.p();
double v2 = rHEOS_minuszi.p();
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1331,7 +1389,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszi.tau();
double v2 = rHEOS_minuszi.tau();
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1345,7 +1403,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszi.delta();
double v2 = rHEOS_minuszi.delta();
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1359,7 +1417,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszi.dalphar_dDelta();
double v2 = rHEOS_minuszi.dalphar_dDelta();
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1373,7 +1431,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszi.Reducing->Tr(rHEOS_pluszi.get_mole_fractions());
double v2 = rHEOS_minuszi.Reducing->Tr(rHEOS_minuszi.get_mole_fractions());
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1387,7 +1445,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszi.Reducing->rhormolar(rHEOS_pluszi.get_mole_fractions());
double v2 = rHEOS_minuszi.Reducing->rhormolar(rHEOS_minuszi.get_mole_fractions());
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1401,7 +1459,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszi.Reducing->dTrdxi__constxj(rHEOS_pluszi.get_mole_fractions(), i, xN_flag);
double v2 = rHEOS_minuszi.Reducing->dTrdxi__constxj(rHEOS_minuszi.get_mole_fractions(), i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1415,7 +1473,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszi_consttaudelta.alphar();
double v2 = rHEOS_minuszi_consttaudelta.alphar();
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1428,7 +1486,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2alphar_dxi_dDelta(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::d2alphar_dxi_dDelta(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1441,7 +1499,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2alphar_dxi_dTau(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d2alphar_dxi_dTau(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1454,7 +1512,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d3alphar_dxi_dTau2(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d3alphar_dxi_dTau2(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1468,7 +1526,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2alphar_dxi_dDelta(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d2alphar_dxi_dDelta(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1481,7 +1539,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d3alphar_dxi_dDelta_dTau(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d3alphar_dxi_dDelta_dTau(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1494,7 +1552,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d3alphar_dxi_dDelta2(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d3alphar_dxi_dDelta2(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1508,7 +1566,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d_ndalphardni_dTau(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d_ndalphardni_dTau(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1521,7 +1579,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2_ndalphardni_dTau2(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d2_ndalphardni_dTau2(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1534,7 +1592,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d_ndalphardni_dTau(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::d_ndalphardni_dTau(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1547,7 +1605,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2_ndalphardni_dTau2(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::d2_ndalphardni_dTau2(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1560,7 +1618,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2_ndalphardni_dDelta_dTau(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::d2_ndalphardni_dDelta_dTau(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1573,7 +1631,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d_ndalphardni_dDelta(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::d_ndalphardni_dDelta(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1586,7 +1644,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2_ndalphardni_dDelta2(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::d2_ndalphardni_dDelta2(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1611,7 +1669,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = log(MixtureDerivatives::fugacity_i(rHEOS_pluszj, i, xN_flag));
double v2 = log(MixtureDerivatives::fugacity_i(rHEOS_minuszj, i, xN_flag));
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1625,7 +1683,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszj.Reducing->ndTrdni__constnj(rHEOS_pluszj.get_mole_fractions(), i, xN_flag);
double v2 = rHEOS_minuszj.Reducing->ndTrdni__constnj(rHEOS_minuszj.get_mole_fractions(), i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1639,7 +1697,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS_pluszj.Reducing->ndrhorbardni__constnj(rHEOS_pluszj.get_mole_fractions(), i, xN_flag);
double v2 = rHEOS_minuszj.Reducing->ndrhorbardni__constnj(rHEOS_minuszj.get_mole_fractions(), i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1653,7 +1711,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_pluszj, i, xN_flag);
double v2 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_minuszj, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1668,14 +1726,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v2 = MixtureDerivatives::dalphar_dxi(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
if (std::abs(numeric) < DBL_EPSILON && std::abs(analytic) < DBL_EPSILON){break;}
double err;
if (std::abs(analytic) > DBL_EPSILON){
err = std::abs((numeric-analytic)/analytic);
}
else{
err = numeric-analytic;
}
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1689,8 +1740,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS.Reducing->dTrdxi__constxj(rHEOS_pluszj.get_mole_fractions(), i, xN_flag);
double v2 = rHEOS.Reducing->dTrdxi__constxj(rHEOS_minuszj.get_mole_fractions(), i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
if (std::abs(numeric) < DBL_EPSILON && std::abs(analytic) < DBL_EPSILON){break;}
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1703,8 +1753,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS.Reducing->PSI_rho(rHEOS_pluszj.get_mole_fractions(), i, xN_flag);
double v2 = rHEOS.Reducing->PSI_rho(rHEOS_minuszj.get_mole_fractions(), i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
if (std::abs(numeric) < DBL_EPSILON && std::abs(analytic) < DBL_EPSILON){ break; }
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1716,8 +1765,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS.Reducing->PSI_T(rHEOS_pluszj.get_mole_fractions(), i, xN_flag);
double v2 = rHEOS.Reducing->PSI_T(rHEOS_minuszj.get_mole_fractions(), i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
if (std::abs(numeric) < DBL_EPSILON && std::abs(analytic) < DBL_EPSILON){ break; }
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -1730,7 +1778,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d_ndalphardni_dDelta(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d_ndalphardni_dDelta(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1743,7 +1791,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2_ndalphardni_dDelta2(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d2_ndalphardni_dDelta2(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1756,7 +1804,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d_ndalphardni_dTau(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d_ndalphardni_dTau(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1768,7 +1816,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2_ndalphardni_dTau2(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d2_ndalphardni_dTau2(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1780,7 +1828,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2_ndalphardni_dDelta_dTau(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d2_ndalphardni_dDelta_dTau(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1792,7 +1840,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2alphar_dxi_dDelta(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d2alphar_dxi_dDelta(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1804,7 +1852,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d3alphar_dxi_dDelta2(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d3alphar_dxi_dDelta2(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1816,7 +1864,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d3alphar_dxi_dDelta_dTau(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d3alphar_dxi_dDelta_dTau(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1829,7 +1877,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2alphar_dxi_dTau(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d2alphar_dxi_dTau(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1842,7 +1890,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d3alphar_dxi_dTau2(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::d3alphar_dxi_dTau2(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1856,7 +1904,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::nd_ndalphardni_dnj__constT_V(rHEOS_plusrho_constT, i, j, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::nd_ndalphardni_dnj__constT_V(rHEOS_minusrho_constT, i, j, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1869,7 +1917,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::ndln_fugacity_i_dnj__constT_V_xi(rHEOS_plusrho_constT, i, j, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::ndln_fugacity_i_dnj__constT_V_xi(rHEOS_minusrho_constT, i, j, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1882,7 +1930,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::ndln_fugacity_i_dnj__constT_V_xi(rHEOS_plusT_constrho, i, j, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::ndln_fugacity_i_dnj__constT_V_xi(rHEOS_minusT_constrho, i, j, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1896,7 +1944,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::nd_ndalphardni_dnj__constT_V(rHEOS_plusT_constrho, i, j, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::nd_ndalphardni_dnj__constT_V(rHEOS_minusT_constrho, i, j, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1909,7 +1957,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::nddeltadni__constT_V_nj(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::nddeltadni__constT_V_nj(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1922,7 +1970,57 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::ndtaudni__constT_V_nj(rHEOS_pluszj_consttaudelta, i, xN_flag);
double v2 = MixtureDerivatives::ndtaudni__constT_V_nj(rHEOS_minuszj_consttaudelta, i, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
}
std::ostringstream ss3s; ss3s << "d2_ndtaudni_dxj_dTau__constdelta, i=" << i << ", j=" << j;
SECTION(ss3s.str(), "")
{
double analytic = MixtureDerivatives::d2_ndtaudni_dxj_dTau__constdelta(rHEOS, i, j, xN_flag);
double v1 = MixtureDerivatives::d_ndtaudni_dxj__constdelta_tau(rHEOS_plusT_constrho, i, j, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d_ndtaudni_dxj__constdelta_tau(rHEOS_minusT_constrho, i, j, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
}
std::ostringstream ss3t; ss3t << "d_nAij_dX, i=" << i << ", j=" << j;
SECTION(ss3t.str(), "")
{
double analytic = MixtureDerivatives::d_nAij_dX(rHEOS, i, j, xN_flag, CoolProp::iTau);
double v1 = MixtureDerivatives::nAij(rHEOS_plusT_constrho, i, j, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::nAij(rHEOS_minusT_constrho, i, j, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
}
std::ostringstream ss3o3; ss3o3 << "d_ndln_fugacity_i_dnj_dtau__constdelta_x, i=" << i << ", j=" << j;
SECTION(ss3o3.str(), "")
{
if (i == Ncomp-1){ break; }
double analytic = MixtureDerivatives::d2_ndln_fugacity_i_dnj_dtau2__constdelta_x(rHEOS, i, j, xN_flag);
double v1 = MixtureDerivatives::d_ndln_fugacity_i_dnj_dtau__constdelta_x(rHEOS_plusT_constrho, i, j, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d_ndln_fugacity_i_dnj_dtau__constdelta_x(rHEOS_minusT_constrho, i, j, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
}
std::ostringstream ss3o4; ss3o4 << "d2_ndln_fugacity_i_dnj_ddelta_dtau__constx, i=" << i << ", j=" << j;
SECTION(ss3o4.str(), "")
{
if (i == Ncomp-1){ break; }
double analytic = MixtureDerivatives::d2_ndln_fugacity_i_dnj_ddelta_dtau__constx(rHEOS, i, j, xN_flag);
double v1 = MixtureDerivatives::d_ndln_fugacity_i_dnj_ddelta__consttau_x(rHEOS_plusT_constrho, i, j, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d_ndln_fugacity_i_dnj_ddelta__consttau_x(rHEOS_minusT_constrho, i, j, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1944,8 +2042,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS.Reducing->d2Trdxidxj(rHEOS_pluszk.get_mole_fractions(), i, j, xN_flag);
double v2 = rHEOS.Reducing->d2Trdxidxj(rHEOS_minuszk.get_mole_fractions(), i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
if (std::abs(numeric) < DBL_EPSILON && std::abs(analytic) < DBL_EPSILON){ err = 0; }
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1958,7 +2055,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS.Reducing->d2rhormolardxidxj(rHEOS_pluszk.get_mole_fractions(), i, j, xN_flag);
double v2 = rHEOS.Reducing->d2rhormolardxidxj(rHEOS_minuszk.get_mole_fractions(), i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1971,7 +2068,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS.Reducing->d_ndTrdni_dxj__constxi(rHEOS_pluszk.get_mole_fractions(), i, j, xN_flag);
double v2 = rHEOS.Reducing->d_ndTrdni_dxj__constxi(rHEOS_minuszk.get_mole_fractions(), i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1984,7 +2081,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS.Reducing->d_ndrhorbardni_dxj__constxi(rHEOS_pluszk.get_mole_fractions(), i, j, xN_flag);
double v2 = rHEOS.Reducing->d_ndrhorbardni_dxj__constxi(rHEOS_minuszk.get_mole_fractions(), i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -1997,7 +2094,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS.Reducing->d_PSI_T_dxj(rHEOS_pluszk.get_mole_fractions(), i, j, xN_flag);
double v2 = rHEOS.Reducing->d_PSI_T_dxj(rHEOS_minuszk.get_mole_fractions(), i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -2010,7 +2107,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = rHEOS.Reducing->d_PSI_rho_dxj(rHEOS_pluszk.get_mole_fractions(), i, j, xN_flag);
double v2 = rHEOS.Reducing->d_PSI_rho_dxj(rHEOS_minuszk.get_mole_fractions(), i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -2023,7 +2120,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d_ndalphardni_dxj__constdelta_tau_xi(rHEOS_pluszk_consttaudelta, i, j, xN_flag);
double v2 = MixtureDerivatives::d_ndalphardni_dxj__constdelta_tau_xi(rHEOS_minuszk_consttaudelta, i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -2036,7 +2133,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2_ndalphardni_dxj_dDelta__consttau_xi(rHEOS_pluszk_consttaudelta, i, j, xN_flag);
double v2 = MixtureDerivatives::d2_ndalphardni_dxj_dDelta__consttau_xi(rHEOS_minuszk_consttaudelta, i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -2049,7 +2146,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v1 = MixtureDerivatives::d2_ndalphardni_dxj_dTau__constdelta_xi(rHEOS_pluszk_consttaudelta, i, j, xN_flag);
double v2 = MixtureDerivatives::d2_ndalphardni_dxj_dTau__constdelta_xi(rHEOS_minuszk_consttaudelta, i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
double err = std::abs((numeric-analytic)/analytic);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
@@ -2063,14 +2160,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v2 = MixtureDerivatives::d2alphardxidxj(rHEOS_minuszk_consttaudelta, i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
if (std::abs(numeric) < DBL_EPSILON && std::abs(analytic) < DBL_EPSILON){ break; }
double err;
if (std::abs(analytic) > DBL_EPSILON){
err = std::abs((numeric-analytic)/analytic);
}
else{
err = numeric-analytic;
}
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -2085,14 +2175,7 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v2 = MixtureDerivatives::nd_ndalphardni_dnj__constT_V(rHEOS_minuszk_consttaudelta, i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
if (std::abs(numeric) < DBL_EPSILON && std::abs(analytic) < DBL_EPSILON){ break; }
double err;
if (std::abs(analytic) > DBL_EPSILON){
err = std::abs((numeric-analytic)/analytic);
}
else{
err = numeric-analytic;
}
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
@@ -2106,18 +2189,61 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
double v2 = MixtureDerivatives::ndln_fugacity_i_dnj__constT_V_xi(rHEOS_minuszk_consttaudelta, i, j, xN_flag);
double numeric = (v1 - v2)/(2*dz);
if (std::abs(numeric) < DBL_EPSILON && std::abs(analytic) < DBL_EPSILON){ break; }
double err;
if (std::abs(analytic) > DBL_EPSILON){
err = std::abs((numeric-analytic)/analytic);
}
else{
err = numeric-analytic;
}
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-8);
}
std::ostringstream ss3o4; ss3o4 << "d2_ndln_fugacity_i_dnj_dxk_dTau__constdelta, i=" << i << ", j=" << j << ", k=" << k;
SECTION(ss3o4.str(), "")
{
if (i == Ncomp-1){ break; }
double analytic = MixtureDerivatives::d2_ndln_fugacity_i_dnj_dxk_dTau__constdelta(rHEOS, i, j, k, xN_flag);
double v1 = MixtureDerivatives::d_ndln_fugacity_i_dnj_ddxk__consttau_delta(rHEOS_plusT_constrho, i, j, k, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::d_ndln_fugacity_i_dnj_ddxk__consttau_delta(rHEOS_minusT_constrho, i, j, k, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
}
std::ostringstream ss3oo4; ss3oo4 << "d2_ndln_fugacity_i_dnj_dxk_dDelta__consttau, i=" << i << ", j=" << j << ", k=" << k;
SECTION(ss3oo4.str(), "")
{
if (i == Ncomp-1){ break; }
double analytic = MixtureDerivatives::d2_ndln_fugacity_i_dnj_dxk_dDelta__consttau(rHEOS, i, j, k, xN_flag);
double v1 = MixtureDerivatives::d_ndln_fugacity_i_dnj_ddxk__consttau_delta(rHEOS_plusrho_constT, i, j, k, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::d_ndln_fugacity_i_dnj_ddxk__consttau_delta(rHEOS_minusrho_constT, i, j, k, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
}
std::ostringstream ss3o5; ss3o5 << "d_n2Aijk_dTau, i=" << i << ", j=" << j;
SECTION(ss3o5.str(), "")
{
double analytic = MixtureDerivatives::d_n2Aijk_dX(rHEOS, i, j, k, xN_flag, CoolProp::iTau);
double v1 = MixtureDerivatives::n2Aijk(rHEOS_plusT_constrho, i, j, k, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
double v2 = MixtureDerivatives::n2Aijk(rHEOS_minusT_constrho, i, j, k, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
double numeric = (v1 - v2)/(tau1 - tau2);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
}
std::ostringstream ss3o6; ss3o6 << "d_n2Aijk_dDelta, i=" << i << ", j=" << j;
SECTION(ss3o6.str(), "")
{
double analytic = MixtureDerivatives::d_n2Aijk_dX(rHEOS, i, j, k, xN_flag, CoolProp::iDelta);
double v1 = MixtureDerivatives::n2Aijk(rHEOS_plusrho_constT, i, j, k, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
double v2 = MixtureDerivatives::n2Aijk(rHEOS_minusrho_constT, i, j, k, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
double numeric = (v1 - v2)/(delta1 - delta2);
double err = mix_deriv_err_func(numeric, analytic);
CAPTURE(numeric);
CAPTURE(analytic);
CHECK(err < 1e-7);
}
}
}
}