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Both xN independent and dependent are now tested in mixture derivative code.
Signed-off-by: Ian Bell <ian.h.bell@gmail.com>
This commit is contained in:
Ian Bell
@@ -385,462 +385,482 @@ TEST_CASE("Mixture derivative checks", "[mixtures],[mixture_derivs]")
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ss00 << "Mixture with " << Ncomp << " components";
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SECTION(ss00.str(),"")
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{
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x_N_dependency_flag xN_flag = XN_INDEPENDENT;
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std::vector<std::string> names;
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std::vector<long double> z;
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shared_ptr<HelmholtzEOSMixtureBackend> HEOS, HEOS_plusT_constrho, HEOS_plusrho_constT, HEOS_minusT_constrho, HEOS_minusrho_constT;
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names.resize(Ncomp);
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z.resize(Ncomp);
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/* Set up a test class for the mixture tests */
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if (Ncomp == 2)
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{
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names[0] = "Ethane"; names[1] = "Propane";
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z[0] = 0.3; z[1] = 0.7;
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}
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else if (Ncomp == 3)
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{
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names[0] = "Ethane"; names[1] = "Propane"; names[2] = "Methane";
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z[0] = 0.3; z[1] = 0.4; z[2] = 0.3;
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}
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double T1 = 300, rho1 = 300, dT = 1e-3, drho = 1e-3, dz = 1e-6;
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HEOS.reset(new HelmholtzEOSMixtureBackend(names));
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HEOS->specify_phase(iphase_gas);
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HelmholtzEOSMixtureBackend &rHEOS = *(HEOS.get());
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rHEOS.set_mole_fractions(z);
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rHEOS.update(DmolarT_INPUTS, rho1, T1);
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HEOS_plusT_constrho.reset(new HelmholtzEOSMixtureBackend(names));
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HEOS_plusT_constrho->specify_phase(iphase_gas);
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HelmholtzEOSMixtureBackend &rHEOS_plusT_constrho = *(HEOS_plusT_constrho.get());
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rHEOS_plusT_constrho.set_mole_fractions(z);
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rHEOS_plusT_constrho.update(DmolarT_INPUTS, rho1, T1 + dT);
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HEOS_minusT_constrho.reset(new HelmholtzEOSMixtureBackend(names));
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HEOS_minusT_constrho->specify_phase(iphase_gas);
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HelmholtzEOSMixtureBackend &rHEOS_minusT_constrho = *(HEOS_minusT_constrho.get());
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rHEOS_minusT_constrho.set_mole_fractions(z);
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rHEOS_minusT_constrho.update(DmolarT_INPUTS, rho1, T1 - dT);
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HEOS_plusrho_constT.reset(new HelmholtzEOSMixtureBackend(names));
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HEOS_plusrho_constT->specify_phase(iphase_gas);
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HelmholtzEOSMixtureBackend &rHEOS_plusrho_constT = *(HEOS_plusrho_constT.get());
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rHEOS_plusrho_constT.set_mole_fractions(z);
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rHEOS_plusrho_constT.update(DmolarT_INPUTS, rho1 + drho, T1);
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HEOS_minusrho_constT.reset(new HelmholtzEOSMixtureBackend(names));
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HEOS_minusrho_constT->specify_phase(iphase_gas);
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HelmholtzEOSMixtureBackend &rHEOS_minusrho_constT = *(HEOS_minusrho_constT.get());
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rHEOS_minusrho_constT.set_mole_fractions(z);
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rHEOS_minusrho_constT.update(DmolarT_INPUTS, rho1 - drho, T1);
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rHEOS.update(DmolarT_INPUTS, rho1, T1);
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// These ones only require the i index
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for (std::size_t i = 0; i< z.size();++i)
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{
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shared_ptr<HelmholtzEOSMixtureBackend> HEOS, HEOS_pluszi, HEOS_minuszi;
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HEOS_pluszi.reset(new HelmholtzEOSMixtureBackend(names));
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HEOS_pluszi->specify_phase(iphase_gas);
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HelmholtzEOSMixtureBackend &rHEOS_pluszi = *(HEOS_pluszi.get());
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std::vector<long double> zp = z; /// Copy base composition
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zp[i] += dz;
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if (xN_flag = XN_DEPENDENT)
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zp[z.size()-1] -= dz;
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rHEOS_pluszi.set_mole_fractions(zp);
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rHEOS_pluszi.update(DmolarT_INPUTS, rho1, T1);
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HEOS_minuszi.reset(new HelmholtzEOSMixtureBackend(names));
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HEOS_minuszi->specify_phase(iphase_gas);
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HelmholtzEOSMixtureBackend &rHEOS_minuszi = *(HEOS_minuszi.get());
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std::vector<long double> zm = z; /// Copy base composition
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zm[i] -= dz;
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if (xN_flag = XN_DEPENDENT)
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zm[z.size()-1] += dz;
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rHEOS_minuszi.set_mole_fractions(zm);
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rHEOS_minuszi.update(DmolarT_INPUTS, rho1, T1);
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std::ostringstream ss0;
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ss0 << "dln_fugacity_i_dT__constrho_n, i=" << i;
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SECTION(ss0.str(),"")
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{
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double analytic = MixtureDerivatives::dln_fugacity_i_dT__constrho_n(rHEOS, i, xN_flag);
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double v1 = log(MixtureDerivatives::fugacity_i(rHEOS_plusT_constrho, i, xN_flag));
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double v2 = log(MixtureDerivatives::fugacity_i(rHEOS_minusT_constrho, i, xN_flag));
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double numeric = (v1 - v2)/(2*dT);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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x_N_dependency_flag xN_flag;
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for (std::size_t xNxN = 0; xNxN <=1; xNxN++){
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std::ostringstream ss000;
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std::string xN_string;
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if (xNxN == 0){
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xN_flag = XN_DEPENDENT;
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xN_string = "Mole fractions dependent";
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}
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std::ostringstream ss0a;
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ss0a << "dln_fugacity_i_dp__constT_n, i=" << i;
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SECTION(ss0a.str(),"")
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{
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double analytic = MixtureDerivatives::dln_fugacity_i_dp__constT_n(rHEOS, i, xN_flag);
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double v1 = log(MixtureDerivatives::fugacity_i(rHEOS_plusrho_constT, i, xN_flag)), p1 = rHEOS_plusrho_constT.p();
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double v2 = log(MixtureDerivatives::fugacity_i(rHEOS_minusrho_constT, i, xN_flag)), p2 = rHEOS_minusrho_constT.p();
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double numeric = (v1 - v2)/(p1 - p2);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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else{
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xN_flag = XN_INDEPENDENT;
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xN_string = "Mole fractions independent";
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}
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std::ostringstream ss0b;
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ss0b << "dln_fugacity_i_drho__constT_n, i=" << i;
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SECTION(ss0b.str(), "")
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ss000 << xN_string;
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SECTION(ss000.str(),"")
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{
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double analytic = MixtureDerivatives::dln_fugacity_i_drho__constT_n(rHEOS, i, xN_flag);
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double v1 = log(MixtureDerivatives::fugacity_i(rHEOS_plusrho_constT, i, xN_flag));
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double v2 = log(MixtureDerivatives::fugacity_i(rHEOS_minusrho_constT, i, xN_flag));
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double numeric = (v1 - v2)/(2*dT);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss2;
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ss2 << "dln_fugacity_coefficient_dp__constT_n, i=" << i;
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SECTION(ss2.str(), "")
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{
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double analytic = MixtureDerivatives::dln_fugacity_coefficient_dp__constT_n(rHEOS, i, xN_flag);
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double v1 = MixtureDerivatives::ln_fugacity_coefficient(rHEOS_plusrho_constT, i, xN_flag), p1 = rHEOS_plusrho_constT.p();
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double v2 = MixtureDerivatives::ln_fugacity_coefficient(rHEOS_minusrho_constT, i, xN_flag), p2 = rHEOS_minusrho_constT.p();
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double numeric = (v1 - v2)/(p1 - p2);
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double err = std::abs((numeric-analytic)/analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss1;
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ss1 << "dln_fugacity_coefficient_dT__constp_n, i=" << i;
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SECTION(ss1.str(), "")
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{
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double T1 = 300, dT = 1e-3;
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rHEOS.specify_phase(iphase_gas);
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std::vector<std::string> names;
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std::vector<long double> z;
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shared_ptr<HelmholtzEOSMixtureBackend> HEOS, HEOS_plusT_constrho, HEOS_plusrho_constT, HEOS_minusT_constrho, HEOS_minusrho_constT;
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names.resize(Ncomp);
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z.resize(Ncomp);
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rHEOS.update(PT_INPUTS, 101325, T1);
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double analytic = MixtureDerivatives::dln_fugacity_coefficient_dT__constp_n(rHEOS, i, xN_flag);
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rHEOS.update(PT_INPUTS, 101325, T1 + dT);
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double v1 = MixtureDerivatives::ln_fugacity_coefficient(rHEOS, i, xN_flag);
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rHEOS.update(PT_INPUTS, 101325, T1 - dT);
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double v2 = MixtureDerivatives::ln_fugacity_coefficient(rHEOS, i, xN_flag);
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double numeric = (v1 - v2)/(2*dT);
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double err = std::abs((numeric-analytic)/analytic);
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CHECK(err < 1e-6);
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}
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std::ostringstream ss1a;
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ss1a << "dln_fugacity_i_dT__constp_n, i=" << i;
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SECTION(ss1a.str(), "")
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{
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double T1 = 300, dT = 1e-3;
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rHEOS.specify_phase(iphase_gas);
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rHEOS.update(PT_INPUTS, 101325, T1);
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double analytic = MixtureDerivatives::dln_fugacity_i_dT__constp_n(rHEOS, i, xN_flag);
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rHEOS.update(PT_INPUTS, 101325, T1 + dT);
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double v1 = log(MixtureDerivatives::fugacity_i(rHEOS, i, xN_flag));
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rHEOS.update(PT_INPUTS, 101325, T1 - dT);
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double v2 = log(MixtureDerivatives::fugacity_i(rHEOS, i, xN_flag));
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double numeric = (v1 - v2)/(2*dT);
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double err = std::abs((numeric-analytic)/analytic);
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CHECK(err < 1e-6);
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}
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std::ostringstream ss3;
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ss3 << "d_ndalphardni_dDelta, i=" << i;
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SECTION(ss3.str(), "")
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{
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double analytic = MixtureDerivatives::d_ndalphardni_dDelta(rHEOS, i, xN_flag);
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double v1 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
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double v2 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
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double numeric = (v1 - v2)/(delta1 - delta2);
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double err = std::abs((numeric-analytic)/analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss3a;
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ss3a << "d2alphar_dxi_dDelta, i=" << i;
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SECTION(ss3a.str(), "")
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{
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if (i == z.size()-1){break;}
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double analytic = MixtureDerivatives::d2alphar_dxi_dDelta(rHEOS, i, xN_flag);
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double v1 = MixtureDerivatives::dalphar_dxi(rHEOS_plusrho_constT, i, xN_flag), delta1 = rHEOS_plusrho_constT.delta();
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double v2 = MixtureDerivatives::dalphar_dxi(rHEOS_minusrho_constT, i, xN_flag), delta2 = rHEOS_minusrho_constT.delta();
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double numeric = (v1 - v2)/(delta1 - delta2);
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double err = std::abs((numeric-analytic)/analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss4a;
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ss4a << "d2alphar_dxi_dTau, i=" << i;
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SECTION(ss4a.str(), "")
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{
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if (i == z.size()-1){ break; }
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double analytic = MixtureDerivatives::d2alphar_dxi_dTau(rHEOS, i, xN_flag);
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double v1 = MixtureDerivatives::dalphar_dxi(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
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double v2 = MixtureDerivatives::dalphar_dxi(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
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double numeric = (v1 - v2)/(tau1 - tau2);
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double err = std::abs((numeric-analytic)/analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss4;
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ss4 << "d_ndalphardni_dTau, i=" << i;
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SECTION(ss4.str(), "")
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{
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double analytic = MixtureDerivatives::d_ndalphardni_dTau(rHEOS, i, xN_flag);
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double v1 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_plusT_constrho, i, xN_flag), tau1 = rHEOS_plusT_constrho.tau();
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double v2 = MixtureDerivatives::ndalphar_dni__constT_V_nj(rHEOS_minusT_constrho, i, xN_flag), tau2 = rHEOS_minusT_constrho.tau();
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double numeric = (v1 - v2)/(tau1 - tau2);
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double err = std::abs((numeric-analytic)/analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss5;
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ss5 << "dpdxj__constT_V_xi, i=" << i;
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SECTION(ss5.str(), "")
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{
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if (i==z.size()-1){break;}
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double analytic = MixtureDerivatives::dpdxj__constT_V_xi(rHEOS, i, xN_flag);
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double v1 = rHEOS_pluszi.p();
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double v2 = rHEOS_minuszi.p();
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double numeric = (v1 - v2)/(2*dz);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss5a;
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ss5a << "dtaudxj__constT_V_xi, i=" << i;
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SECTION(ss5a.str(), "")
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{
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if (i==z.size()-1){break;}
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double analytic = MixtureDerivatives::dtau_dxj__constT_V_xi(rHEOS, i, xN_flag);
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double v1 = rHEOS_pluszi.tau();
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double v2 = rHEOS_minuszi.tau();
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double numeric = (v1 - v2)/(2*dz);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss5b;
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ss5b << "ddeltadxj__constT_V_xi, i=" << i;
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SECTION(ss5b.str(), "")
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{
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if (i==z.size()-1){break;}
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double analytic = MixtureDerivatives::ddelta_dxj__constT_V_xi(rHEOS, i, xN_flag);
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double v1 = rHEOS_pluszi.delta();
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double v2 = rHEOS_minuszi.delta();
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double numeric = (v1 - v2)/(2*dz);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss6;
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ss6 << "d_dalpharddelta_dxj__constT_V_xi, i=" << i;
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SECTION(ss6.str(), "")
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{
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if (i==z.size()-1){break;}
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double analytic = MixtureDerivatives::d_dalpharddelta_dxj__constT_V_xi(rHEOS, i, xN_flag);
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double v1 = rHEOS_pluszi.dalphar_dDelta();
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double v2 = rHEOS_minuszi.dalphar_dDelta();
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double numeric = (v1 - v2)/(2*dz);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss7;
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ss7 << "dTrdxi__constxj, i=" << i;
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SECTION(ss7.str(), "")
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{
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if (i == z.size()-1){break;}
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double analytic = rHEOS.Reducing->dTrdxi__constxj(rHEOS.get_const_mole_fractions(), i, xN_flag);
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double v1 = rHEOS_pluszi.Reducing->Tr(rHEOS_pluszi.get_const_mole_fractions());
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double v2 = rHEOS_minuszi.Reducing->Tr(rHEOS_minuszi.get_const_mole_fractions());
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double numeric = (v1 - v2)/(2*dz);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss8;
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ss8 << "drhormolardxi__constxj, i=" << i;
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SECTION(ss8.str(), "")
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{
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if (i == z.size()-1){break;}
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double analytic = rHEOS.Reducing->drhormolardxi__constxj(rHEOS.get_const_mole_fractions(), i, xN_flag);
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double v1 = rHEOS_pluszi.Reducing->rhormolar(rHEOS_pluszi.get_const_mole_fractions());
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double v2 = rHEOS_minuszi.Reducing->rhormolar(rHEOS_minuszi.get_const_mole_fractions());
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double numeric = (v1 - v2)/(2*dz);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss3c;
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ss3c << "d2Trdxi2__constxj, i=" << i;
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SECTION(ss3c.str(), "")
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{
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if (i == z.size()-1){break;}
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double analytic = rHEOS.Reducing->d2Trdxi2__constxj(z, i, xN_flag);
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double v1 = rHEOS_pluszi.Reducing->dTrdxi__constxj(rHEOS_pluszi.get_const_mole_fractions(), i, xN_flag);
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double v2 = rHEOS_minuszi.Reducing->dTrdxi__constxj(rHEOS_minuszi.get_const_mole_fractions(), i, xN_flag);
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double numeric = (v1 - v2)/(2*dz);
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double err = std::abs((numeric-analytic)/analytic);
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CAPTURE(numeric);
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CAPTURE(analytic);
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CHECK(err < 1e-8);
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}
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std::ostringstream ss3d;
|
||||
ss3d << "dalphar_dxi, i=" << i;
|
||||
SECTION(ss3d.str(), "")
|
||||
{
|
||||
if (i == z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::dalphar_dxi(rHEOS, i, xN_flag);
|
||||
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> plus(new HelmholtzEOSMixtureBackend(names));
|
||||
plus->specify_phase(iphase_gas);
|
||||
plus->set_mole_fractions(zp);
|
||||
plus->calc_reducing_state();
|
||||
SimpleState red = plus->get_reducing_state();
|
||||
plus->update(DmolarT_INPUTS, red.rhomolar*rHEOS.delta(), red.T/rHEOS.tau());
|
||||
double v1 = plus->alphar();
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> minus(new HelmholtzEOSMixtureBackend(names));
|
||||
minus->specify_phase(iphase_gas);
|
||||
minus->set_mole_fractions(zm);
|
||||
minus->calc_reducing_state();
|
||||
red = minus->get_reducing_state();
|
||||
minus->update(DmolarT_INPUTS, red.rhomolar*rHEOS.delta(), red.T/rHEOS.tau());
|
||||
double v2 = minus->alphar();
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
|
||||
// These derivatives depend on both the i and j indices
|
||||
for (std::size_t j = 0; j < z.size(); ++j){
|
||||
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> HEOS, HEOS_pluszj, HEOS_minuszj;
|
||||
HEOS_pluszj.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_pluszj->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_pluszj = *(HEOS_pluszj.get());
|
||||
std::vector<long double> zp = z; /// Copy base composition
|
||||
zp[j] += dz; zp[z.size()-1] -= dz;
|
||||
rHEOS_pluszj.set_mole_fractions(zp);
|
||||
rHEOS_pluszj.update(DmolarT_INPUTS, rho1, T1);
|
||||
|
||||
HEOS_minuszj.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_minuszj->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_minuszj = *(HEOS_minuszj.get());
|
||||
std::vector<long double> zm = z; /// Copy base composition
|
||||
zm[j] -= dz; zm[z.size()-1] += dz;
|
||||
rHEOS_minuszj.set_mole_fractions(zm);
|
||||
rHEOS_minuszj.update(DmolarT_INPUTS, rho1, T1);
|
||||
|
||||
std::ostringstream ss1a;
|
||||
ss1a << "dln_fugacity_dxj__constT_rho_xi, i=" << i << ", j=" << j;
|
||||
SECTION(ss1a.str(), "")
|
||||
/* Set up a test class for the mixture tests */
|
||||
if (Ncomp == 2)
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::dln_fugacity_dxj__constT_rho_xi(rHEOS, i, j, xN_flag);
|
||||
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);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
names[0] = "Ethane"; names[1] = "Propane";
|
||||
z[0] = 0.3; z[1] = 0.7;
|
||||
}
|
||||
std::ostringstream ss2;
|
||||
ss2 << "d_ndTrdni_dxj, i=" << i << ", j=" << j;
|
||||
SECTION(ss2.str(), "")
|
||||
else if (Ncomp == 3)
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = rHEOS.Reducing->d_ndTrdni_dxj__constxi(rHEOS.get_const_mole_fractions(), i, j, xN_flag);
|
||||
double v1 = rHEOS_pluszj.Reducing->ndTrdni__constnj(rHEOS_pluszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double v2 = rHEOS_minuszj.Reducing->ndTrdni__constnj(rHEOS_minuszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
names[0] = "Ethane"; names[1] = "Propane"; names[2] = "Methane";
|
||||
z[0] = 0.3; z[1] = 0.4; z[2] = 0.3;
|
||||
}
|
||||
std::ostringstream ss4;
|
||||
ss4 << "d_ndrhomolarrdni_dxj, i=" << i << ", j=" << j;
|
||||
SECTION(ss4.str(), "")
|
||||
double T1 = 300, rho1 = 300, dT = 1e-3, drho = 1e-3, dz = 1e-6;
|
||||
|
||||
HEOS.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS = *(HEOS.get());
|
||||
rHEOS.set_mole_fractions(z);
|
||||
rHEOS.update(DmolarT_INPUTS, rho1, T1);
|
||||
|
||||
HEOS_plusT_constrho.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_plusT_constrho->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_plusT_constrho = *(HEOS_plusT_constrho.get());
|
||||
rHEOS_plusT_constrho.set_mole_fractions(z);
|
||||
rHEOS_plusT_constrho.update(DmolarT_INPUTS, rho1, T1 + dT);
|
||||
|
||||
HEOS_minusT_constrho.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_minusT_constrho->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_minusT_constrho = *(HEOS_minusT_constrho.get());
|
||||
rHEOS_minusT_constrho.set_mole_fractions(z);
|
||||
rHEOS_minusT_constrho.update(DmolarT_INPUTS, rho1, T1 - dT);
|
||||
|
||||
HEOS_plusrho_constT.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_plusrho_constT->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_plusrho_constT = *(HEOS_plusrho_constT.get());
|
||||
rHEOS_plusrho_constT.set_mole_fractions(z);
|
||||
rHEOS_plusrho_constT.update(DmolarT_INPUTS, rho1 + drho, T1);
|
||||
|
||||
HEOS_minusrho_constT.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_minusrho_constT->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_minusrho_constT = *(HEOS_minusrho_constT.get());
|
||||
rHEOS_minusrho_constT.set_mole_fractions(z);
|
||||
rHEOS_minusrho_constT.update(DmolarT_INPUTS, rho1 - drho, T1);
|
||||
|
||||
rHEOS.update(DmolarT_INPUTS, rho1, T1);
|
||||
|
||||
// These ones only require the i index
|
||||
for (std::size_t i = 0; i< z.size();++i)
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = rHEOS.Reducing->d_ndrhorbardni_dxj__constxi(rHEOS.get_const_mole_fractions(), i, j, xN_flag);
|
||||
double v1 = rHEOS_pluszj.Reducing->ndrhorbardni__constnj(rHEOS_pluszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double v2 = rHEOS_minuszj.Reducing->ndrhorbardni__constnj(rHEOS_minuszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss3;
|
||||
ss3 << "d_ndalphardni_dxj__constT_V_xi, i=" << i << ", j=" << j;
|
||||
SECTION(ss3.str(), "")
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::d_ndalphardni_dxj__constT_V_xi(rHEOS, i, j, xN_flag);
|
||||
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);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss3a;
|
||||
ss3a << "d2alphardxidxj, i=" << i << ", j=" << j;
|
||||
SECTION(ss3a.str(), "")
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::d2alphardxidxj(rHEOS,i,j,xN_flag);
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> HEOS, HEOS_pluszi, HEOS_minuszi;
|
||||
HEOS_pluszi.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_pluszi->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_pluszi = *(HEOS_pluszi.get());
|
||||
std::vector<long double> zp = z; /// Copy base composition
|
||||
zp[i] += dz;
|
||||
if (xN_flag == XN_DEPENDENT)
|
||||
zp[z.size()-1] -= dz;
|
||||
rHEOS_pluszi.set_mole_fractions(zp);
|
||||
rHEOS_pluszi.update(DmolarT_INPUTS, rho1, T1);
|
||||
|
||||
HEOS_minuszi.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_minuszi->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_minuszi = *(HEOS_minuszi.get());
|
||||
std::vector<long double> zm = z; /// Copy base composition
|
||||
zm[i] -= dz;
|
||||
if (xN_flag == XN_DEPENDENT)
|
||||
zm[z.size()-1] += dz;
|
||||
rHEOS_minuszi.set_mole_fractions(zm);
|
||||
rHEOS_minuszi.update(DmolarT_INPUTS, rho1, T1);
|
||||
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> plus(new HelmholtzEOSMixtureBackend(names));
|
||||
plus->specify_phase(iphase_gas);
|
||||
plus->set_mole_fractions(zp);
|
||||
plus->calc_reducing_state();
|
||||
SimpleState red = plus->get_reducing_state();
|
||||
plus->update(DmolarT_INPUTS, red.rhomolar*rHEOS.delta(), red.T/rHEOS.tau());
|
||||
double v1 = MixtureDerivatives::dalphar_dxi(*(plus.get()), i, xN_flag);
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> minus(new HelmholtzEOSMixtureBackend(names));
|
||||
minus->specify_phase(iphase_gas);
|
||||
minus->set_mole_fractions(zm);
|
||||
minus->calc_reducing_state();
|
||||
red = minus->get_reducing_state();
|
||||
minus->update(DmolarT_INPUTS, red.rhomolar*rHEOS.delta(), red.T/rHEOS.tau());
|
||||
double v2 = MixtureDerivatives::dalphar_dxi(*(minus.get()), 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;}
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss3b;
|
||||
ss3b << "d2Trdxidxj, i=" << i << ", j=" << j;
|
||||
SECTION(ss3b.str(), "")
|
||||
{
|
||||
if (j == z.size()-1 || i == j){break;}
|
||||
double analytic = rHEOS.Reducing->d2Trdxidxj(z, i, j, xN_flag);
|
||||
double v1 = rHEOS.Reducing->dTrdxi__constxj(rHEOS_pluszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double v2 = rHEOS.Reducing->dTrdxi__constxj(rHEOS_minuszj.get_const_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;}
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
std::ostringstream ss0;
|
||||
ss0 << "dln_fugacity_i_dT__constrho_n, i=" << i;
|
||||
SECTION(ss0.str(),"")
|
||||
{
|
||||
double analytic = MixtureDerivatives::dln_fugacity_i_dT__constrho_n(rHEOS, i, xN_flag);
|
||||
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);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss0a;
|
||||
ss0a << "dln_fugacity_i_dp__constT_n, i=" << i;
|
||||
SECTION(ss0a.str(),"")
|
||||
{
|
||||
double analytic = MixtureDerivatives::dln_fugacity_i_dp__constT_n(rHEOS, i, xN_flag);
|
||||
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);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss0b;
|
||||
ss0b << "dln_fugacity_i_drho__constT_n, i=" << i;
|
||||
SECTION(ss0b.str(), "")
|
||||
{
|
||||
double analytic = MixtureDerivatives::dln_fugacity_i_drho__constT_n(rHEOS, i, xN_flag);
|
||||
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);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss2;
|
||||
ss2 << "dln_fugacity_coefficient_dp__constT_n, i=" << i;
|
||||
SECTION(ss2.str(), "")
|
||||
{
|
||||
double analytic = MixtureDerivatives::dln_fugacity_coefficient_dp__constT_n(rHEOS, i, xN_flag);
|
||||
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);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss1;
|
||||
ss1 << "dln_fugacity_coefficient_dT__constp_n, i=" << i;
|
||||
SECTION(ss1.str(), "")
|
||||
{
|
||||
double T1 = 300, dT = 1e-3;
|
||||
rHEOS.specify_phase(iphase_gas);
|
||||
|
||||
rHEOS.update(PT_INPUTS, 101325, T1);
|
||||
double analytic = MixtureDerivatives::dln_fugacity_coefficient_dT__constp_n(rHEOS, i, xN_flag);
|
||||
|
||||
rHEOS.update(PT_INPUTS, 101325, T1 + dT);
|
||||
double v1 = MixtureDerivatives::ln_fugacity_coefficient(rHEOS, i, xN_flag);
|
||||
rHEOS.update(PT_INPUTS, 101325, T1 - dT);
|
||||
double v2 = MixtureDerivatives::ln_fugacity_coefficient(rHEOS, i, xN_flag);
|
||||
|
||||
double numeric = (v1 - v2)/(2*dT);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CHECK(err < 1e-6);
|
||||
}
|
||||
std::ostringstream ss1a;
|
||||
ss1a << "dln_fugacity_i_dT__constp_n, i=" << i;
|
||||
SECTION(ss1a.str(), "")
|
||||
{
|
||||
double T1 = 300, dT = 1e-3;
|
||||
rHEOS.specify_phase(iphase_gas);
|
||||
|
||||
rHEOS.update(PT_INPUTS, 101325, T1);
|
||||
double analytic = MixtureDerivatives::dln_fugacity_i_dT__constp_n(rHEOS, i, xN_flag);
|
||||
|
||||
rHEOS.update(PT_INPUTS, 101325, T1 + dT);
|
||||
double v1 = log(MixtureDerivatives::fugacity_i(rHEOS, i, xN_flag));
|
||||
rHEOS.update(PT_INPUTS, 101325, T1 - dT);
|
||||
double v2 = log(MixtureDerivatives::fugacity_i(rHEOS, i, xN_flag));
|
||||
|
||||
double numeric = (v1 - v2)/(2*dT);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CHECK(err < 1e-6);
|
||||
}
|
||||
|
||||
std::ostringstream ss3;
|
||||
ss3 << "d_ndalphardni_dDelta, i=" << i;
|
||||
SECTION(ss3.str(), "")
|
||||
{
|
||||
double analytic = MixtureDerivatives::d_ndalphardni_dDelta(rHEOS, i, xN_flag);
|
||||
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);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss3a;
|
||||
ss3a << "d2alphar_dxi_dDelta, i=" << i;
|
||||
SECTION(ss3a.str(), "")
|
||||
{
|
||||
if (i == z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::d2alphar_dxi_dDelta(rHEOS, i, xN_flag);
|
||||
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);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss4a;
|
||||
ss4a << "d2alphar_dxi_dTau, i=" << i;
|
||||
SECTION(ss4a.str(), "")
|
||||
{
|
||||
if (i == z.size()-1){ break; }
|
||||
double analytic = MixtureDerivatives::d2alphar_dxi_dTau(rHEOS, i, xN_flag);
|
||||
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);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss4;
|
||||
ss4 << "d_ndalphardni_dTau, i=" << i;
|
||||
SECTION(ss4.str(), "")
|
||||
{
|
||||
double analytic = MixtureDerivatives::d_ndalphardni_dTau(rHEOS, i, xN_flag);
|
||||
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);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss5;
|
||||
ss5 << "dpdxj__constT_V_xi, i=" << i;
|
||||
SECTION(ss5.str(), "")
|
||||
{
|
||||
if (i==z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::dpdxj__constT_V_xi(rHEOS, i, xN_flag);
|
||||
double v1 = rHEOS_pluszi.p();
|
||||
double v2 = rHEOS_minuszi.p();
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss5a;
|
||||
ss5a << "dtaudxj__constT_V_xi, i=" << i;
|
||||
SECTION(ss5a.str(), "")
|
||||
{
|
||||
if (i==z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::dtau_dxj__constT_V_xi(rHEOS, i, xN_flag);
|
||||
double v1 = rHEOS_pluszi.tau();
|
||||
double v2 = rHEOS_minuszi.tau();
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss5b;
|
||||
ss5b << "ddeltadxj__constT_V_xi, i=" << i;
|
||||
SECTION(ss5b.str(), "")
|
||||
{
|
||||
if (i==z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::ddelta_dxj__constT_V_xi(rHEOS, i, xN_flag);
|
||||
double v1 = rHEOS_pluszi.delta();
|
||||
double v2 = rHEOS_minuszi.delta();
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss6;
|
||||
ss6 << "d_dalpharddelta_dxj__constT_V_xi, i=" << i;
|
||||
SECTION(ss6.str(), "")
|
||||
{
|
||||
if (i==z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::d_dalpharddelta_dxj__constT_V_xi(rHEOS, i, xN_flag);
|
||||
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);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss7;
|
||||
ss7 << "dTrdxi__constxj, i=" << i;
|
||||
SECTION(ss7.str(), "")
|
||||
{
|
||||
if (i == z.size()-1){break;}
|
||||
double analytic = rHEOS.Reducing->dTrdxi__constxj(rHEOS.get_const_mole_fractions(), i, xN_flag);
|
||||
double v1 = rHEOS_pluszi.Reducing->Tr(rHEOS_pluszi.get_const_mole_fractions());
|
||||
double v2 = rHEOS_minuszi.Reducing->Tr(rHEOS_minuszi.get_const_mole_fractions());
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss8;
|
||||
ss8 << "drhormolardxi__constxj, i=" << i;
|
||||
SECTION(ss8.str(), "")
|
||||
{
|
||||
if (i == z.size()-1){break;}
|
||||
double analytic = rHEOS.Reducing->drhormolardxi__constxj(rHEOS.get_const_mole_fractions(), i, xN_flag);
|
||||
double v1 = rHEOS_pluszi.Reducing->rhormolar(rHEOS_pluszi.get_const_mole_fractions());
|
||||
double v2 = rHEOS_minuszi.Reducing->rhormolar(rHEOS_minuszi.get_const_mole_fractions());
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss3c;
|
||||
ss3c << "d2Trdxi2__constxj, i=" << i;
|
||||
SECTION(ss3c.str(), "")
|
||||
{
|
||||
if (i == z.size()-1){break;}
|
||||
double analytic = rHEOS.Reducing->d2Trdxi2__constxj(z, i, xN_flag);
|
||||
double v1 = rHEOS_pluszi.Reducing->dTrdxi__constxj(rHEOS_pluszi.get_const_mole_fractions(), i, xN_flag);
|
||||
double v2 = rHEOS_minuszi.Reducing->dTrdxi__constxj(rHEOS_minuszi.get_const_mole_fractions(), i, xN_flag);
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss3d;
|
||||
ss3d << "dalphar_dxi, i=" << i;
|
||||
SECTION(ss3d.str(), "")
|
||||
{
|
||||
if (i == z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::dalphar_dxi(rHEOS, i, xN_flag);
|
||||
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> plus(new HelmholtzEOSMixtureBackend(names));
|
||||
plus->specify_phase(iphase_gas);
|
||||
plus->set_mole_fractions(zp);
|
||||
plus->calc_reducing_state();
|
||||
SimpleState red = plus->get_reducing_state();
|
||||
plus->update(DmolarT_INPUTS, red.rhomolar*rHEOS.delta(), red.T/rHEOS.tau());
|
||||
double v1 = plus->alphar();
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> minus(new HelmholtzEOSMixtureBackend(names));
|
||||
minus->specify_phase(iphase_gas);
|
||||
minus->set_mole_fractions(zm);
|
||||
minus->calc_reducing_state();
|
||||
red = minus->get_reducing_state();
|
||||
minus->update(DmolarT_INPUTS, red.rhomolar*rHEOS.delta(), red.T/rHEOS.tau());
|
||||
double v2 = minus->alphar();
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
|
||||
// These derivatives depend on both the i and j indices
|
||||
for (std::size_t j = 0; j < z.size(); ++j){
|
||||
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> HEOS, HEOS_pluszj, HEOS_minuszj;
|
||||
HEOS_pluszj.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_pluszj->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_pluszj = *(HEOS_pluszj.get());
|
||||
std::vector<long double> zp = z; /// Copy base composition
|
||||
zp[j] += dz;
|
||||
if (xN_flag == XN_DEPENDENT)
|
||||
zp[z.size()-1] -= dz;
|
||||
rHEOS_pluszj.set_mole_fractions(zp);
|
||||
rHEOS_pluszj.update(DmolarT_INPUTS, rho1, T1);
|
||||
|
||||
HEOS_minuszj.reset(new HelmholtzEOSMixtureBackend(names));
|
||||
HEOS_minuszj->specify_phase(iphase_gas);
|
||||
HelmholtzEOSMixtureBackend &rHEOS_minuszj = *(HEOS_minuszj.get());
|
||||
std::vector<long double> zm = z; /// Copy base composition
|
||||
zm[j] -= dz;
|
||||
if (xN_flag == XN_DEPENDENT)
|
||||
zm[z.size()-1] += dz;
|
||||
rHEOS_minuszj.set_mole_fractions(zm);
|
||||
rHEOS_minuszj.update(DmolarT_INPUTS, rho1, T1);
|
||||
|
||||
std::ostringstream ss1a;
|
||||
ss1a << "dln_fugacity_dxj__constT_rho_xi, i=" << i << ", j=" << j;
|
||||
SECTION(ss1a.str(), "")
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::dln_fugacity_dxj__constT_rho_xi(rHEOS, i, j, xN_flag);
|
||||
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);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss2;
|
||||
ss2 << "d_ndTrdni_dxj, i=" << i << ", j=" << j;
|
||||
SECTION(ss2.str(), "")
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = rHEOS.Reducing->d_ndTrdni_dxj__constxi(rHEOS.get_const_mole_fractions(), i, j, xN_flag);
|
||||
double v1 = rHEOS_pluszj.Reducing->ndTrdni__constnj(rHEOS_pluszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double v2 = rHEOS_minuszj.Reducing->ndTrdni__constnj(rHEOS_minuszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss4;
|
||||
ss4 << "d_ndrhomolarrdni_dxj, i=" << i << ", j=" << j;
|
||||
SECTION(ss4.str(), "")
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = rHEOS.Reducing->d_ndrhorbardni_dxj__constxi(rHEOS.get_const_mole_fractions(), i, j, xN_flag);
|
||||
double v1 = rHEOS_pluszj.Reducing->ndrhorbardni__constnj(rHEOS_pluszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double v2 = rHEOS_minuszj.Reducing->ndrhorbardni__constnj(rHEOS_minuszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double numeric = (v1 - v2)/(2*dz);
|
||||
double err = std::abs((numeric-analytic)/analytic);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss3;
|
||||
ss3 << "d_ndalphardni_dxj__constT_V_xi, i=" << i << ", j=" << j;
|
||||
SECTION(ss3.str(), "")
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::d_ndalphardni_dxj__constT_V_xi(rHEOS, i, j, xN_flag);
|
||||
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);
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss3a;
|
||||
ss3a << "d2alphardxidxj, i=" << i << ", j=" << j;
|
||||
SECTION(ss3a.str(), "")
|
||||
{
|
||||
if (j == z.size()-1){break;}
|
||||
double analytic = MixtureDerivatives::d2alphardxidxj(rHEOS,i,j,xN_flag);
|
||||
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> plus(new HelmholtzEOSMixtureBackend(names));
|
||||
plus->specify_phase(iphase_gas);
|
||||
plus->set_mole_fractions(zp);
|
||||
plus->calc_reducing_state();
|
||||
SimpleState red = plus->get_reducing_state();
|
||||
plus->update(DmolarT_INPUTS, red.rhomolar*rHEOS.delta(), red.T/rHEOS.tau());
|
||||
double v1 = MixtureDerivatives::dalphar_dxi(*(plus.get()), i, xN_flag);
|
||||
shared_ptr<HelmholtzEOSMixtureBackend> minus(new HelmholtzEOSMixtureBackend(names));
|
||||
minus->specify_phase(iphase_gas);
|
||||
minus->set_mole_fractions(zm);
|
||||
minus->calc_reducing_state();
|
||||
red = minus->get_reducing_state();
|
||||
minus->update(DmolarT_INPUTS, red.rhomolar*rHEOS.delta(), red.T/rHEOS.tau());
|
||||
double v2 = MixtureDerivatives::dalphar_dxi(*(minus.get()), 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;}
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
std::ostringstream ss3b;
|
||||
ss3b << "d2Trdxidxj, i=" << i << ", j=" << j;
|
||||
SECTION(ss3b.str(), "")
|
||||
{
|
||||
if (j == z.size()-1 || i == j){break;}
|
||||
double analytic = rHEOS.Reducing->d2Trdxidxj(z, i, j, xN_flag);
|
||||
double v1 = rHEOS.Reducing->dTrdxi__constxj(rHEOS_pluszj.get_const_mole_fractions(), i, xN_flag);
|
||||
double v2 = rHEOS.Reducing->dTrdxi__constxj(rHEOS_minuszj.get_const_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;}
|
||||
CAPTURE(numeric);
|
||||
CAPTURE(analytic);
|
||||
CHECK(err < 1e-8);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
Reference in New Issue
Block a user