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DAMASK_EICMD
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new tests with T_ref = 293.15K (20°C) 

seems to be the most common choice for room temperature
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Martin Diehl 2022-02-03 14:37:44 +01:00 committed by Martin Diehl
parent a243e10641
commit 0807112a71
3 changed files with 5 additions and 5 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit ebb7f0ce78d11275020af0ba60f929f95b446932 Subproject commit 5774122bf48d637704bb4afb10b87c34a4dbcaba

2
src/constants.f90
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@ -9,7 +9,7 @@ module constants
public public
real(pReal), parameter :: & 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) 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) N_A = 6.02214076e23_pReal !< Avogadro constant in 1/mol (https://doi.org/10.1351/goldbook)

2
src/rotations.f90
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@ -1338,7 +1338,7 @@ pure function cu2ho(cu) result(ho)
! transform to sphere grid (inverse Lambert) ! 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] ! [note that there is no need to worry about dividing by zero, since XYZ(3) can not become zero]
c = sum(T**2) 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) c = sqrt(PI) * c / sqrt(24.0_pReal) / XYZ(3)
q = sqrt( 1.0 - s ) q = sqrt( 1.0 - s )
LamXYZ = [ T(order(2)) * q, T(order(1)) * q, PREF * XYZ(3) - c ] LamXYZ = [ T(order(2)) * q, T(order(1)) * q, PREF * XYZ(3) - c ]