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relax real_time/14-absorption-spinors.test tolerances

Meisam Tabriz requested to merge meisam.tabriz-develop-patch-39747 into develop

Description

The tolerance for the real_time/14-absorption-spinors.test seems to be too tight.

Failed tests

real_time/14-absorption-spinors.04-spectrum.inp
-----------------------------------------
Match   Static polarizability   :

   Calculated value : 15.576769
   Reference value  : 15.5767865
   Difference       : 1.75000000002257e-05
   Deviation [%]    : 0.000112346664058249
   Tolerance        : 1.04e-05
   Tolerance [%]    : 6.67660174966127e-05

   Static polarizability                :	 [  FAIL  ] 
-----------------------------------------
Match   Sigma       1   :

   Calculated value : 0.56267133E-01
   Reference value  : 0.0562672295
   Difference       : 9.65000000047178e-08
   Deviation [%]    : 0.000171503023806633
   Tolerance        : 6.33e-08
   Tolerance [%]    : 0.000112498874678022

   Sigma       1                        :	 [  FAIL  ] 
-----------------------------------------
Match   Anisotropy  1   :

   Calculated value : 0.63758260E-01
   Reference value  : 0.0637584315
   Difference       : 1.71500000006874e-07
   Deviation [%]    : 0.000268984032342255
   Tolerance        : 1.13e-07
   Tolerance [%]    : 0.000177231461536189

   Anisotropy  1                        :	 [  FAIL  ] 
-----------------------------------------
Match   Sigma       2   :

   Calculated value : 0.19591324E+00
   Reference value  : 0.195913505
   Difference       : 2.64999999999294e-07
   Deviation [%]    : 0.000135263773673639
   Tolerance        : 1.59e-07
   Tolerance [%]    : 8.11582642043998e-05

   Sigma       2                        :	 [  FAIL  ] 
-----------------------------------------
Match   Anisotropy  2   :

   Calculated value : 0.21110915E+00
   Reference value  : 0.2111096
   Difference       : 4.5000000001294e-07
   Deviation [%]    : 0.000213159420515666
   Tolerance        : 2.75e-07
   Tolerance [%]    : 0.000130264090311383

   Anisotropy  2                        :	 [  FAIL  ] 
-----------------------------------------
Match   Sigma       3   :

   Calculated value : 0.33564192E+00
   Reference value  : 0.335642185
   Difference       : 2.64999999999294e-07
   Deviation [%]    : 7.89531268244168e-05
   Tolerance        : 1.48e-07
   Tolerance [%]    : 4.40945764907352e-05

   Sigma       3                        :	 [  FAIL  ] 
-----------------------------------------
Match   Anisotropy  3   :

   Calculated value : 0.33927113E+00
   Reference value  : 0.33927155
   Difference       : 4.20000000000975e-07
   Deviation [%]    : 0.000123794641785017
   Tolerance        : 2.42e-07
   Tolerance [%]    : 7.13292935997728e-05

   Anisotropy  3                        :	 [  FAIL  ] 
-----------------------------------------
Match   Sigma       4   :

   Calculated value : 0.37639041E+00
   Reference value  : 0.37639047999999997
   Difference       : 7.00000000186662e-08
   Deviation [%]    : 1.85977073646141e-05
   Tolerance        : 4.4e-08
   Tolerance [%]    : 1.16899874832116e-05

   Sigma       4                        :	 [  FAIL  ] 
-----------------------------------------
Match   Anisotropy  4   :

   Calculated value : 0.35724785E+00
   Reference value  : 0.357247955
   Difference       : 1.05000000027999e-07
   Deviation [%]    : 2.93913508974458e-05
   Tolerance        : 6.05e-08
   Tolerance [%]    : 1.69350164649648e-05

   Anisotropy  4                        :	 [  FAIL  ] 
-----------------------------------------
Match   Sigma      10   :

   Calculated value : 0.18981788E-01
   Reference value  : 0.018981754500000003
   Difference       : 3.34999999962449e-08
   Deviation [%]    : 0.000176485266397502
   Tolerance        : 2.58e-08
   Tolerance [%]    : 0.000135919996225849

   Sigma      10                        :	 [  FAIL  ] 
-----------------------------------------
Match   Anisotropy 10   :

   Calculated value : 0.19629961E-01
   Reference value  : 0.0196299055
   Difference       : 5.55000000020123e-08
   Deviation [%]    : 0.00028273187561709
   Tolerance        : 4.24e-08
   Tolerance [%]    : 0.000215996964427567

   Anisotropy 10                        :	 [  FAIL  ] 
-----------------------------------------

Test environment

  • CPU: Intel® Xeon® Platinum 8360Y
  • Libraries: intel/21.2.0 gsl/2.4 libxc/4.3.4 cgal/5.2 cuda/11.2 impi/2021.2 hdf5-serial/1.8.22 metis/5.1 boost/1.74 mkl/2021.2 netcdf-serial/4.4.1 parmetis/4.0 gcc/10
  • Configuration options : maxdim3 openmp mpi cuda sse2 avx
  • Optional libraries : cgal metis mpi2 netcdf parmetis scalapack
  • Architecture : x86_64
  • C compiler : mpiicc (icc)
  • C compiler flags : -O3 -xCORE-AVX512 -qopt-zmm-usage=high -fma -ip -g -traceback
  • C++ compiler : mpiicpc (icpc)
  • C++ compiler flags : -O3 -xCORE-AVX512 -qopt-zmm-usage=high -fma -ip -g -traceback -std=c++14
  • Fortran compiler : mpiifort (ifort) (Intel(R) Fortran Intel(R) 64 Compiler Classic for applications running on Intel(R) 64, Version 2021.2.0 Build 20210228_000000)
  • Fortran compiler flags : -O3 -xCORE-AVX512 -qopt-zmm-usage=high -fma -ip -g -traceback -fopenmp

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