#include <iostream> #include <algorithm> #include <numeric> #include <valarray> #include <complex> #include "teqp/models/eos.hpp" #include "MultiComplex/MultiComplex.hpp" #include "autodiff/forward/dual.hpp" auto build_simple() { // Argon + Xenon std::valarray<double> Tc_K = { 150.687, 289.733 }; std::valarray<double> pc_Pa = { 4863000.0, 5842000.0 }; auto R = 1.380649e-23 * 6.02214076e23; ///< Exact value, given by k_B*N_A int i = 0; double ai = 27.0 / 64.0 * pow(R * Tc_K[i], 2) / pc_Pa[i]; double bi = 1.0 / 8.0 * R * Tc_K[i] / pc_Pa[i]; return vdWEOS1(ai, bi); } auto build_vdW() { // Argon + Xenon std::valarray<double> Tc_K = { 150.687, 289.733 }; std::valarray<double> pc_Pa = { 4863000.0, 5842000.0 }; return vdWEOS(Tc_K, pc_Pa); } template<typename Model> void test_autodiff(Model model) { double T = 298.15; auto rho = 3.0; auto rhotot = rho; const std::valarray<double> rhovec = { rhotot / 2, rhotot / 2 }; int Nrep = 10000; auto ticn1 = std::chrono::steady_clock::now(); for (int i = 0; i < Nrep; ++i) { volatile double rr = model.alphar(T+i*1e-16, rhovec); } auto tic0 = std::chrono::steady_clock::now(); // autodiff derivatives for (int i = 0; i < Nrep; ++i) { autodiff::dual4th varT = T + i*1e-16; auto f = [&model, &rhovec](auto& T) {return eval(model.alphar(T, rhovec)); }; auto [alphar, dalphardT, d2alphardT2, d3, d4] = derivatives(f, wrt(varT, varT, varT, varT), at(varT)); } auto tic1 = std::chrono::steady_clock::now(); // complex step (first) derivative constexpr double h = 1e-100; for (int i = 0; i < Nrep; ++i){ volatile auto dalphardT_comstep = model.alphar(std::complex<double>(T+i*1e-16,h), rhovec).imag()/h; } auto tic2 = std::chrono::steady_clock::now(); // Multicomplex derivatives for (int i = 0; i < Nrep; ++i) { auto diffs = diff_mcx1<double>([&model, &rhovec](auto& T) {return model.alphar(T, rhovec); }, T + i * 1e-16, 4, true); } auto tic3 = std::chrono::steady_clock::now(); /*std::cout << (dalphardT-dalphardT_comstep)/dalphardT << " diff, rel (first deriv)" << std::endl; std::cout << (d2alphardT2 - diffs[2])/diffs[2] << " diff, rel (second deriv)" << std::endl;*/ std::cout << std::chrono::duration<double>(tic0 - ticn1).count() / Nrep * 1e6 << " us (function evaluation in double)" << std::endl; std::cout << std::chrono::duration<double>(tic1 - tic0).count()/Nrep*1e6 << " us (autodiff)" << std::endl; std::cout << std::chrono::duration<double>(tic2 - tic1).count()/Nrep*1e6 << " us (CSD)" << std::endl; std::cout << std::chrono::duration<double>(tic3 - tic2).count()/Nrep*1e6 << " us (MCX)" << std::endl; auto ffff = 0; } int main() { test_autodiff(build_simple()); test_autodiff(build_vdW()); return EXIT_SUCCESS; }