Add unit and adjust tolerance

cp2k · Oct 15, 2020 · 7e081e9 · 7e081e9
1 parent 6da724d
commit 7e081e9
Show file tree

Hide file tree

Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/src/virial_methods.F b/src/virial_methods.F
@@ -174,7 +174,7 @@ SUBROUTINE write_stress_tensor_components(virial, iw, cell)
          ! Conversion factor to GPa
          fconv = 1.0E-9_dp*pascal/cell%deth
          WRITE (UNIT=iw, FMT='(/,T2,A)') &
-            'STRESS| Stress tensor components (GPW/GAPW)'
+            'STRESS| Stress tensor components (GPW/GAPW) [GPa]'
          WRITE (UNIT=iw, FMT='(T2,A,T52,A,T70,A)') &
             'STRESS|', '1/3 Trace', 'Determinant'
          pv = fconv*virial%pv_ekin

diff --git a/tests/QS/regtest-polar/TEST_FILES b/tests/QS/regtest-polar/TEST_FILES
@@ -6,7 +6,7 @@
 h2o_LRraman.inp                                       60      1e-04                 0.006125121412
 h2o_LRraman_loc.inp                                   60      1e-04                 0.009153812508
 h2o_LRraman_noort.inp                                 60      2e-05                 0.023303680948
-H2O_md_polar.inp                                      60      4e-04                 0.635317998131
+H2O_md_polar.inp                                      60      6e-04                 0.635317998131
 xTB_LRraman.inp                                       60      2e-05                 0.804852847403
 xTB_LRraman_loc.inp                                   60      2e-05                 0.804852847403
 h2o_LRraman_LRI.inp                                   60      4e-04                 0.004262309795