diff --git a/include/teqp/models/activity/activity_models.hpp b/include/teqp/models/activity/activity_models.hpp index 4989b5a..ef2ab5f 100644 --- a/include/teqp/models/activity/activity_models.hpp +++ b/include/teqp/models/activity/activity_models.hpp @@ -177,7 +177,16 @@ inline ResidualHelmholtzOverRTVariant ares_model_factory(const nlohmann::json& a prof.ot = get_(el.at("ot")); profiles.push_back(prof); } - return COSMOSAC::COSMO3(A_COSMOSAC_A2, V_COSMOSAC_A3, profiles); + COSMOSAC::COSMO3Constants constants; + if (armodel.contains("constants")){ + const auto &jconstants = armodel.at("constants"); + constants.A_ES = jconstants.value("A_ES / kcal A^4 /(mol e^2)", constants.A_ES); + constants.B_ES = jconstants.value("B_ES / kcal A^4 K^2/(mol e^2)", constants.B_ES); + constants.fast_Gamma = jconstants.value("fast_Gamma", constants.fast_Gamma); + } + std::cout << constants.A_ES << std::endl; + std::cout << constants.B_ES << std::endl; + return COSMOSAC::COSMO3(A_COSMOSAC_A2, V_COSMOSAC_A3, profiles, constants); } else{ throw teqp::InvalidArgument("bad type of ares model: " + type);