update tests

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

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

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