From 0807112a71085a7832f1969225712361361ebd66 Mon Sep 17 00:00:00 2001 From: Martin Diehl Date: Thu, 3 Feb 2022 14:37:44 +0100 Subject: [PATCH] =?UTF-8?q?new=20tests=20with=20T=5Fref=20=3D=20293.15K=20?= =?UTF-8?q?(20=C2=B0C)?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit seems to be the most common choice for room temperature --- PRIVATE | 2 +- src/constants.f90 | 2 +- src/rotations.f90 | 6 +++--- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/PRIVATE b/PRIVATE index ebb7f0ce7..5774122bf 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit ebb7f0ce78d11275020af0ba60f929f95b446932 +Subproject commit 5774122bf48d637704bb4afb10b87c34a4dbcaba diff --git a/src/constants.f90 b/src/constants.f90 index 43098188b..1effb8d95 100644 --- a/src/constants.f90 +++ b/src/constants.f90 @@ -9,7 +9,7 @@ module constants public real(pReal), parameter :: & - T_ROOM = 298.15_pReal, & !< Room temperature in K (25°C)/Standard Ambient Temperaure and Pressure (SATP) + T_ROOM = 293.15_pReal, & !< Room temperature in K (20°C) K_B = 1.380649e-23_pReal, & !< Boltzmann constant in J/Kelvin (https://doi.org/10.1351/goldbook) N_A = 6.02214076e23_pReal !< Avogadro constant in 1/mol (https://doi.org/10.1351/goldbook) diff --git a/src/rotations.f90 b/src/rotations.f90 index 27bf8c227..53f1fe976 100644 --- a/src/rotations.f90 +++ b/src/rotations.f90 @@ -1338,16 +1338,16 @@ pure function cu2ho(cu) result(ho) ! transform to sphere grid (inverse Lambert) ! [note that there is no need to worry about dividing by zero, since XYZ(3) can not become zero] c = sum(T**2) - s = Pi * c/(24.0*XYZ(3)**2) + s = PI * c/(24.0*XYZ(3)**2) c = sqrt(PI) * c / sqrt(24.0_pReal) / XYZ(3) q = sqrt( 1.0 - s ) LamXYZ = [ T(order(2)) * q, T(order(1)) * q, PREF * XYZ(3) - c ] - endif special + end if special ! reverse the coordinates back to order according to the original pyramid number ho = LamXYZ(p(:,2)) - endif center + end if center end function cu2ho