diff --git a/tests/004_load/039_benchmark.cri b/tests/004_load/039_benchmark.cri index b2c07d43..0e679930 100644 --- a/tests/004_load/039_benchmark.cri +++ b/tests/004_load/039_benchmark.cri @@ -1,4 +1,3 @@ -## check: 039_benchmark.cro -r0.6 ## labels: regression quick crystal ../zz_source/wien14.2/zno/zno.struct diff --git a/tests/004_load/ref/031_load-promolecular2.cro b/tests/004_load/ref/031_load-promolecular2.cro index dc3626e8..aba83950 100644 --- a/tests/004_load/ref/031_load-promolecular2.cro +++ b/tests/004_load/ref/031_load-promolecular2.cro @@ -75,14 +75,14 @@ Type: grid Grid dimensions : 10 10 10 Max. length Voronoi-relevant vector (bohr): 1.05163 - First elements... 2.168404344971E-19 -2.168404344971E-19 -2.168404344971E-19 - Last elements... 1.734723475977E-18 3.469446951954E-18 -1.734723475977E-18 - Sum of elements... 3.778271098764E-14 - Sum of squares of elements... 8.718036068114E-28 + First elements... -4.336808689942E-19 2.168404344971E-19 4.336808689942E-19 + Last elements... -1.734723475977E-18 0.000000000000E+00 -1.734723475977E-18 + Sum of elements... 9.307637126310E-14 + Sum of squares of elements... 4.118597939968E-27 Cell integral (grid SUM) = 0.00000000 - Min: -4.44089210E-16 - Average: 3.77827110E-17 - Max: 2.84217094E-14 + Min: -3.33066907E-16 + Average: 9.30763713E-17 + Max: 5.68434189E-14 Interpolation mode (1=nearest,2=linear,3=spline,4=tricubic,5=smoothrho): 4 Use core densities? F Numerical derivatives? F diff --git a/tests/004_load/ref/039_benchmark.cro b/tests/004_load/ref/039_benchmark.cro index 9bbffd95..5056f233 100644 --- a/tests/004_load/ref/039_benchmark.cro +++ b/tests/004_load/ref/039_benchmark.cro @@ -2,8 +2,8 @@ * Field : 0 Benchmark of the grd call Number of points : 10000 - Total wall time : 0.958000 s - Avg. wall time per call : 95.8000 us + Total wall time : 0.957000 s + Avg. wall time per call : 95.7000 us + Field number 1 Name: h2o_hf.wfn @@ -27,6 +27,6 @@ * Field : 1 Benchmark of the grd call Number of points : 10000 - Total wall time : 0.242000 s - Avg. wall time per call : 24.2000 us + Total wall time : 1.016000 s + Avg. wall time per call : 101.6000 us