From e760e0800cc3db5c4215815de147eef98bf6ab98 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Fri, 26 Aug 2022 16:06:51 -0400
Subject: [PATCH] Add dp/dT along critical locus (and to Python)
---
include/teqp/algorithms/critical_tracing.hpp | 9 +++++++++
interface/pybind11_wrapper.hpp | 1 +
2 files changed, 10 insertions(+)
diff --git a/include/teqp/algorithms/critical_tracing.hpp b/include/teqp/algorithms/critical_tracing.hpp
index b2a41ef..3cdf044 100644
--- a/include/teqp/algorithms/critical_tracing.hpp
+++ b/include/teqp/algorithms/critical_tracing.hpp
@@ -765,6 +765,15 @@ struct CriticalTracing {
return JSONdata;
}
+ /**
+ * \brief Calculate dp/dT along the critical locus at given T, rhovec
+ */
+ static auto get_dp_dT_crit(const Model& model, const Scalar& T, const VecType& rhovec) {
+ using id = IsochoricDerivatives<Model, Scalar, VecType>;
+ auto dpdrhovec = id::get_dpdrhovec_constT(model, T, rhovec);
+ return id::get_dpdT_constrhovec(model, T, rhovec) + (dpdrhovec.matrix() * get_drhovec_dT_crit(model, T, rhovec).matrix()).array();
+ }
+
}; // namespace VecType
}; // namespace teqp
\ No newline at end of file
diff --git a/interface/pybind11_wrapper.hpp b/interface/pybind11_wrapper.hpp
index bbdc155..1e49bc1 100644
--- a/interface/pybind11_wrapper.hpp
+++ b/interface/pybind11_wrapper.hpp
@@ -72,6 +72,7 @@ void add_derivatives(py::module &m, Wrapper &cls) {
cls.def("eigen_problem", &ct::eigen_problem);
cls.def("get_minimum_eigenvalue_Psi_Hessian", &ct::get_minimum_eigenvalue_Psi_Hessian);
cls.def("get_drhovec_dT_crit", &ct::get_drhovec_dT_crit);
+ cls.def("get_dp_dT_crit", &ct::get_dp_dT_crit);
cls.def("extrapolate_from_critical", &extrapolate_from_critical<Model, double>);
cls.def("pure_VLE_T", &pure_VLE_T<Model, double>);
--
GitLab