diff --git a/include/teqp/models/model_potentials/2center_ljf.hpp b/include/teqp/models/model_potentials/2center_ljf.hpp index 212ba08..4610b9d 100644 --- a/include/teqp/models/model_potentials/2center_ljf.hpp +++ b/include/teqp/models/model_potentials/2center_ljf.hpp @@ -275,7 +275,7 @@ namespace teqp { auto alphar(const TauType& tau, const DeltaType& delta, const double& alpha) const { auto eta = forceeval((delta / (a + (1.0 - a) * pow(tau, g)))); - auto r = (pow(alpha, 2) - 1.0) * log(1.0 - eta) + ((pow(alpha, 2) + 3 * alpha) * eta - 3 * alpha * pow(eta, 2)) / (pow(1.0 - eta, 2)); + auto r = (pow(alpha, 2) - 1.0) * log(1.0 - eta) + ((pow(alpha, 2) + 3 * alpha) * eta - 3 * alpha * powi(eta, 2)) / (pow(1.0 - eta, 2)); return forceeval(r); } }; @@ -337,7 +337,7 @@ namespace teqp { auto delta_eta = forceeval(rho_dimer_star * eta_red); auto alphar_1 = Hard.alphar(tau, delta_eta, alpha); auto alphar_2 = Attr.alphar(tau, delta, alpha); - auto val = alphar_1 + alphar_2; + auto val = forceeval(alphar_1 + alphar_2); if (mu_sq != 0.0){ val += Pole.alphar(tau, delta, mu_sq); } @@ -406,7 +406,7 @@ namespace teqp { return eos; } - // build the 2-center Lennard-Jones model with dipole + // build the 2-center Lennard-Jones model without dipole inline auto build_two_center_model(const std::string& model_version, const double& L = 0.0) { // Get reducing for temperature and density diff --git a/src/tests/catch_test_modelset.cxx b/src/tests/catch_test_modelset.cxx index 389b268..2c6bcb7 100644 --- a/src/tests/catch_test_modelset.cxx +++ b/src/tests/catch_test_modelset.cxx @@ -30,6 +30,15 @@ auto LKPmethane = [](){ }; return spec; }; +auto TwoLJF = [](){ + return R"({ + "kind": "2CLJF", + "model": { + "author": "2CLJF_Mecke", + "L^*": 0.5 + } + })"_json; +}; auto TwoLJFDip = [](){ return R"({ "kind": "2CLJF-Dipole", @@ -106,6 +115,7 @@ std::map>> PureFlu {"SW_EspindolaHeredia2009",{ { {"kind", "SW_EspindolaHeredia2009"}, {"model", {{"lambda", 1.3}}} }, {VirialReference{1.3, 1e-10} } }}, {"EXP6_Kataoka1992",{ { {"kind", "EXP6_Kataoka1992"}, {"model", {{"alpha", 12}}} }, {VirialReference{1.3, 1e-10} } }}, + {"2CLJF",{ TwoLJF(), {VirialReference{1.3, 1e-10}} }}, {"2CLJF_Dipole",{ TwoLJFDip(), {} }}, // Virials are not valid because non-integer density exponents {"2CLJF_Quad",{ TwoLJFQuad(), {} }}, // Virials are not valid because non-integer density exponents