fix: qe/pw/scf unit conversion is now consistent with qe/cp/traj

wanghan-iapcm · Sep 19, 2024 · 8028a06 · 8028a06
1 parent efebdd7
commit 8028a06
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Showing 2 changed files with 10 additions and 6 deletions.
diff --git a/dpdata/qe/scf.py b/dpdata/qe/scf.py
@@ -7,9 +7,13 @@
 
 from dpdata.utils import open_file
 
-ry2ev = 13.605693009
-bohr2ang = 0.52917721067
-kbar2evperang3 = 1e3 / 1.602176621e6
+from .traj import (
+    kbar2evperang3,
+    ry2ev,
+)
+from .traj import (
+    length_convert as bohr2ang,
+)
 
 _QE_BLOCK_KEYWORDS = [
     "ATOMIC_SPECIES",

diff --git a/tests/test_qe_pw_scf.py b/tests/test_qe_pw_scf.py
@@ -161,11 +161,11 @@ def test_virial(self):
 
     def test_energy(self):
         ref_energy = -219.74425946528794
-        self.assertAlmostEqual(self.system_ch4.data["energies"][0], ref_energy)
+        self.assertAlmostEqual(self.system_ch4.data["energies"][0] / ref_energy, 1.0)
         ref_energy = -30007.651851226798
-        self.assertAlmostEqual(self.system_h2o.data["energies"][0], ref_energy)
+        self.assertAlmostEqual(self.system_h2o.data["energies"][0] / ref_energy, 1.0)
         ref_energy = -219.7153691367526562
-        self.assertAlmostEqual(self.system_ch4_2.data["energies"][0], ref_energy)
+        self.assertAlmostEqual(self.system_ch4_2.data["energies"][0] / ref_energy, 1.0)
 
 
 class TestPWSCFLabeledOutput(unittest.TestCase, TestPWSCFSinglePointEnergy):