From ffb886088c1439aeff731c504a1c2746e717d772 Mon Sep 17 00:00:00 2001
From: Ian Bell <ian.bell@nist.gov>
Date: Thu, 16 Sep 2021 15:44:33 -0400
Subject: [PATCH] Gradient only needs first duals, not dual2nd
Big speedup for gradient calculations
---
include/teqp/derivs.hpp | 4 ++--
setup.py | 2 +-
2 files changed, 3 insertions(+), 3 deletions(-)
diff --git a/include/teqp/derivs.hpp b/include/teqp/derivs.hpp
index 1b03682..3895123 100644
--- a/include/teqp/derivs.hpp
+++ b/include/teqp/derivs.hpp
@@ -456,8 +456,8 @@ struct IsochoricDerivatives{
* Uses autodiff to calculate derivatives
*/
static auto build_Psir_gradient_autodiff(const Model& model, const Scalar& T, const VectorType& rho) {
- ArrayXdual2nd rhovecc(rho.size()); for (auto i = 0; i < rho.size(); ++i) { rhovecc[i] = rho[i]; }
- auto psirfunc = [&model, &T](const ArrayXdual2nd& rho_) {
+ ArrayXdual rhovecc(rho.size()); for (auto i = 0; i < rho.size(); ++i) { rhovecc[i] = rho[i]; }
+ auto psirfunc = [&model, &T](const ArrayXdual& rho_) {
auto rhotot_ = rho_.sum();
auto molefrac = (rho_ / rhotot_).eval();
return eval(model.alphar(T, rhotot_, molefrac) * model.R(molefrac) * T * rhotot_);
diff --git a/setup.py b/setup.py
index b4c8ca2..4088bca 100644
--- a/setup.py
+++ b/setup.py
@@ -10,7 +10,7 @@ from setuptools import setup, Extension
from setuptools.command.build_ext import build_ext
from distutils.version import LooseVersion
-VERSION = '0.1.1'
+VERSION = '0.1.3'
with open('interface/teqpversion.hpp','w') as fpver:
fpver.write(f'#include <string>\nconst std::string TEQPVERSION = "{VERSION}";')
--
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