From cb538bb06807b2b1d4c775924d85e1b6d26b7a86 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Wed, 5 Oct 2022 17:47:08 -0400
Subject: [PATCH] Fix implementation of SW EOS, calculate critical points
Yet another forceeval
---
include/teqp/models/squarewell.hpp | 4 +++-
interface/pybind11_wrapper.cpp | 2 ++
src/tests/catch_test_SW.cxx | 13 +++++++++----
3 files changed, 14 insertions(+), 5 deletions(-)
diff --git a/include/teqp/models/squarewell.hpp b/include/teqp/models/squarewell.hpp
index 76d53bc..c6c1c9f 100644
--- a/include/teqp/models/squarewell.hpp
+++ b/include/teqp/models/squarewell.hpp
@@ -7,6 +7,8 @@
namespace teqp{
namespace squarewell{
+#include "teqp/types.hpp"
+
/**
Rodolfo EspÃndola-Heredia, Fernando del RÃo and Anatol Malijevsky
Optimized equation of the state of the
@@ -122,7 +124,7 @@ private:
den += thetai[n]*pow(lambda_, n-4);
}
den = 1.0 + rhostar*den;
- return num/den;
+ return forceeval(num/den);
}
template<typename RhoType>
diff --git a/interface/pybind11_wrapper.cpp b/interface/pybind11_wrapper.cpp
index a1d84da..992308a 100644
--- a/interface/pybind11_wrapper.cpp
+++ b/interface/pybind11_wrapper.cpp
@@ -16,6 +16,7 @@ void add_CPA(py::module& m);
void add_multifluid(py::module& m);
void add_multifluid_mutant(py::module& m);
void add_cubics(py::module& m);
+void add_model_potentials(py::module& m);
template<typename Model, int iT, int iD, typename Class>
void add_ig_deriv_impl(Class& cls) {
@@ -169,6 +170,7 @@ void init_teqp(py::module& m) {
add_multifluid(m);
add_multifluid_mutant(m);
add_cubics(m);
+ add_model_potentials(m);
call_method_factory(m, "get_Ar00iso");
call_method_factory(m, "get_Ar10iso");
diff --git a/src/tests/catch_test_SW.cxx b/src/tests/catch_test_SW.cxx
index 459c63d..c087b4d 100644
--- a/src/tests/catch_test_SW.cxx
+++ b/src/tests/catch_test_SW.cxx
@@ -3,6 +3,8 @@
using Catch::Approx;
+#include "teqp/algorithms/critical_pure.hpp"
+
#include "teqp/models/squarewell.hpp"
#include "teqp/derivs.hpp"
#include <Eigen/Dense>
@@ -13,13 +15,16 @@ TEST_CASE("simple evaluation of s^+ for square well EOS", "[squarewell]")
{
auto model = squarewell::EspindolaHeredia2009(1.5);
std::valarray<double> z = {1.0};
- auto ar = model.alphar(1.3144366466267958, 0.2862336473147125, z);
+ auto Tstar=1.3144366466267958, rhostar = 0.2862336473147125;
+ auto ar = model.alphar(Tstar, rhostar, z);
using id = IsochoricDerivatives<decltype(model)>;
- auto rhovec = (Eigen::ArrayXd(1) << 0.2862336473147125).finished();
- auto splus = id::get_splus(model, 1.3144366466267958, rhovec);
+ auto rhovec = (Eigen::ArrayXd(1) << rhostar).finished();
+ auto splus = id::get_splus(model, Tstar, rhovec);
auto alphar_target = -0.8061758248466638;
auto splus_target = 1.0031288550954747;
CHECK(splus_target == Approx(splus));
-
+
+ auto cr = teqp::get_pure_critical_conditions_Jacobian(model, Tstar, rhostar);
+ CHECK(std::isfinite(std::get<1>(cr)(0,0)));
}
--
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