Add 2CLJF model (no polar term)

See #120
usnistgov · Jul 21, 2024 · 69a4c63 · 69a4c63
1 parent b045154
commit 69a4c63
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Showing 3 changed files with 28 additions and 2 deletions.
diff --git a/include/teqp/models/model_potentials/2center_ljf.hpp b/include/teqp/models/model_potentials/2center_ljf.hpp
@@ -337,8 +337,10 @@ 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 alphar_3 = Pole.alphar(tau, delta, mu_sq);
-                auto val = alphar_1 + alphar_2 + alphar_3;
+                auto val = alphar_1 + alphar_2;
+                if (mu_sq != 0.0){
+                    val += Pole.alphar(tau, delta, mu_sq);
+                }
                 return forceeval(val);
             }
 
@@ -404,6 +406,25 @@ namespace teqp {
             return eos;
         }
 
+        // build the 2-center Lennard-Jones model with dipole
+        inline auto build_two_center_model(const std::string& model_version, const double& L = 0.0) {
+
+            // Get reducing for temperature and density
+            auto DC_funcs = get_density_reducing(model_version);
+            auto TC_func = get_temperature_reducing(model_version);
+
+            //// Get contributions to EOS ( Attractive and regular part)
+            auto EOS_hard = get_HardSphere_contribution();
+            auto EOS_att = get_Attractive_contribution(model_version);
+            auto EOS_dipolar = get_Dipolar_contribution(model_version);
+            double mu_sq = 0.0;
+
+            // Build the 2-center Lennard-Jones model
+            auto model = Twocenterljf(std::move(DC_funcs), std::move(TC_func), std::move(EOS_hard), std::move(EOS_att), std::move(EOS_dipolar), L, mu_sq);
+
+            return model;
+        }
+
         // build the 2-center Lennard-Jones model with dipole
         inline auto build_two_center_model_dipole(const std::string& model_version, const double& L = 0.0, const double& mu_sq = 0.0) {
 

diff --git a/interface/CPP/model_factory_model_potentials.cpp b/interface/CPP/model_factory_model_potentials.cpp
@@ -22,6 +22,9 @@ namespace teqp{
         std::unique_ptr<teqp::cppinterface::AbstractModel> make_Mie_Chaparro2023(const nlohmann::json &spec){
             return make_owned(FEANN::ChaparroJCP2023(spec.at("lambda_r"), spec.at("lambda_a")));
         }
+        std::unique_ptr<teqp::cppinterface::AbstractModel> make_2CLJF(const nlohmann::json &spec){
+            return make_owned(twocenterljf::build_two_center_model(spec.at("author"), spec.at("L^*")));
+        }
         std::unique_ptr<teqp::cppinterface::AbstractModel> make_2CLJF_Dipole(const nlohmann::json &spec){
             return make_owned(twocenterljf::build_two_center_model_dipole(spec.at("author"), spec.at("L^*"), spec.at("(mu^*)^2")));
         }

diff --git a/interface/CPP/teqp_impl_factory.cpp b/interface/CPP/teqp_impl_factory.cpp
@@ -33,6 +33,7 @@ namespace teqp {
         std::unique_ptr<teqp::cppinterface::AbstractModel> make_EXP6_Kataoka1992(const nlohmann::json &);
         std::unique_ptr<teqp::cppinterface::AbstractModel> make_Mie_Pohl2023(const nlohmann::json &);
         std::unique_ptr<teqp::cppinterface::AbstractModel> make_Mie_Chaparro2023(const nlohmann::json &);
+        std::unique_ptr<teqp::cppinterface::AbstractModel> make_2CLJF(const nlohmann::json &);
         std::unique_ptr<teqp::cppinterface::AbstractModel> make_2CLJF_Dipole(const nlohmann::json &);
         std::unique_ptr<teqp::cppinterface::AbstractModel> make_2CLJF_Quadrupole(const nlohmann::json &);
 
@@ -84,6 +85,7 @@ namespace teqp {
             {"EXP6_Kataoka1992", [](const nlohmann::json& spec){ return make_EXP6_Kataoka1992(spec); }},
             {"Mie_Pohl2023", [](const nlohmann::json& spec){ return make_Mie_Pohl2023(spec); }},
             {"Mie_Chaparro2023", [](const nlohmann::json& spec){ return make_Mie_Chaparro2023(spec); }},
+            {"2CLJF", [](const nlohmann::json& spec){ return make_2CLJF(spec); }},
             {"2CLJF-Dipole", [](const nlohmann::json& spec){ return make_2CLJF_Dipole(spec); }},
             {"2CLJF-Quadrupole", [](const nlohmann::json& spec){ return make_2CLJF_Quadrupole(spec); }},