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#define CATCH_CONFIG_ENABLE_BENCHMARKING
#define CATCH_CONFIG_MAIN
#include <catch/catch.hpp>
#include "teqp/models/eos.hpp"
#include "teqp/models/pcsaft.hpp"
#include "teqp/models/cubics.hpp"
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#include "teqp/derivs.hpp"
TEST_CASE("vdW derivatives", "[vdW]")
{
double Omega_b = 1.0 / 8, Omega_a = 27.0 / 64;
double Tcrit = 150.687, pcrit = 4863000.0; // Argon
double R = get_R_gas<double>(); // Universal gas constant
double b = Omega_b * R * Tcrit / pcrit;
double ba = Omega_b / Omega_a / Tcrit / R;
double a = b / ba;
auto model = vdWEOS1(a, b);
double T = 300, rho = 2;
std::valarray<double> z(2, 1.0);
using tdx = TDXDerivatives<decltype(model), double, decltype(z)>;
BENCHMARK("alphar") {
return model.alphar(T, rho, z);
};
BENCHMARK("alphar via get_Ar00") {
return tdx::get_Ar00(model, T, rho, z);
};
BENCHMARK("rho*dalphar/drho w/ autodiff") {
return tdx::get_Ar01(model, T, rho, z);
};
BENCHMARK("rho*dalphar/drho w/ multicomplex") {
return tdx::get_Ar01<ADBackends::multicomplex>(model, T, rho, z);
};
BENCHMARK("rho*dalphar/drho w/ complex step") {
return tdx::get_Ar01<ADBackends::complex_step>(model, T, rho, z);
};
BENCHMARK("rho^2*d^2alphar/drho^2 w/ autodiff") {
return tdx::get_Ar02(model, T, rho, z);
};
BENCHMARK("rho^2*d^2alphar/drho^2 w/ multicomplex") {
return tdx::get_Ar02<ADBackends::multicomplex>(model, T, rho, z);
};
BENCHMARK("(1/T)*dalphar/d(1/T) w/ autodiff") {
return tdx::get_Ar10(model, T, rho, z);
};
BENCHMARK("(1/T)*dalphar/d(1/T) w/ mcx") {
return tdx::get_Ar10<ADBackends::multicomplex>(model, T, rho, z);
};
}
TEST_CASE("PCSAFT derivatives", "[PCSAFT]")
{
std::vector<std::string> names = { "Methane", "Ethane" };
auto model = PCSAFTMixture(names);
double T = 300, rho = 2;
Eigen::ArrayX<double> z(2); z.fill(1.0);
using tdx = TDXDerivatives<decltype(model), double, decltype(z)>;
BENCHMARK("alphar") {
return model.alphar(T, rho, z);
};
BENCHMARK("alphar via get_Ar00") {
return tdx::get_Ar00(model, T, rho, z);
};
BENCHMARK("rho*dalphar/drho w/ autodiff") {
return tdx::get_Ar01(model, T, rho, z);
};
BENCHMARK("rho*dalphar/drho w/ multicomplex") {
return tdx::get_Ar01<ADBackends::multicomplex>(model, T, rho, z);
};
BENCHMARK("rho*dalphar/drho w/ complex step") {
return tdx::get_Ar01<ADBackends::complex_step>(model, T, rho, z);
};
BENCHMARK("rho^2*d^2alphar/drho^2 w/ autodiff") {
return tdx::get_Ar02(model, T, rho, z);
};
BENCHMARK("rho^2*d^2alphar/drho^2 w/ multicomplex") {
return tdx::get_Ar02<ADBackends::multicomplex>(model, T, rho, z);
};
BENCHMARK("(1/T)*dalphar/d(1/T) w/ autodiff") {
return tdx::get_Ar10(model, T, rho, z);
};
/*BENCHMARK("(1/T)*dalphar/d(1/T) w/ mcx") {
return tdx::get_Ar10<ADBackends::multicomplex>(model, T, rho, z);
};*/
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}
TEST_CASE("Canonical cubic EOS derivatives", "[cubic]")
{
// Values taken from http://dx.doi.org/10.6028/jres.121.011
std::valarray<double> Tc_K = { 190.564, 154.581, 150.687 },
pc_Pa = { 4599200, 5042800, 4863000 },
acentric = { 0.011, 0.022, -0.002 };
auto model = canonical_PR(Tc_K, pc_Pa, acentric);
double T = 300, rho = 2;
std::valarray<double> z(2, 1.0);
using tdx = TDXDerivatives<decltype(model), double, decltype(z)>;
BENCHMARK("alphar") {
return model.alphar(T, rho, z);
};
BENCHMARK("alphar via get_Ar00") {
return tdx::get_Ar00(model, T, rho, z);
};
BENCHMARK("rho*dalphar/drho w/ autodiff") {
return tdx::get_Ar01(model, T, rho, z);
};
/*BENCHMARK("rho*dalphar/drho w/ multicomplex") {
return tdx::get_Ar01<ADBackends::multicomplex>(model, T, rho, z);
};*/
/*BENCHMARK("rho*dalphar/drho w/ complex step") {
return tdx::get_Ar01<ADBackends::complex_step>(model, T, rho, z);
};*/
BENCHMARK("rho^2*d^2alphar/drho^2 w/ autodiff") {
return tdx::get_Ar02(model, T, rho, z);
};
/*BENCHMARK("rho^2*d^2alphar/drho^2 w/ multicomplex") {
return tdx::get_Ar02<ADBackends::multicomplex>(model, T, rho, z);
};*/
BENCHMARK("(1/T)*dalphar/d(1/T) w/ autodiff") {
return tdx::get_Ar10(model, T, rho, z);
};
/*BENCHMARK("(1/T)*dalphar/d(1/T) w/ mcx") {
return tdx::get_Ar10<ADBackends::multicomplex>(model, T, rho, z);
};*/