Merge branch 'fix/check-convergence' of https://github.com/aiidateam/…

…aiida-quantumespresso-hp into feat/voronoi

src/aiida_quantumespresso_hp/workflows/hubbard.py

@@ -661,7 +661,7 @@ def check_convergence(self):
  new = np.array(new_onsites, dtype='object')
  diff = np.abs(old[:, 4] - new[:, 4])
 
- if (diff > self.inputs.tolerance_onsite).all():
+ if (diff > self.inputs.tolerance_onsite).any():
  check_onsites = False
  self.report(f'Hubbard onsites parameters are not converged. Max difference is {diff.max()}.')
 
@@ -671,7 +671,7 @@ def check_convergence(self):
  new = np.array(new_intersites, dtype='object')
  diff = np.abs(old[:, 4] - new[:, 4])
 
- if (diff > self.inputs.tolerance_intersite).all():
+ if (diff > self.inputs.tolerance_intersite).any():
  check_onsites = False
  self.report(f'Hubbard intersites parameters are not converged. Max difference is {diff.max()}.')
 

tests/conftest.py

@@ -377,7 +377,7 @@ def _generate_structure(structure_id=None):
 def generate_hubbard_structure(generate_structure):
  """Return a `HubbardStructureData` representing bulk silicon."""
 
- def _generate_hubbard_structure(only_u=False, u_value=1e-5, v_value=1e-5):
+ def _generate_hubbard_structure(only_u=False, u_value=1e-5, v_value=1e-5, u_o_value=1e-5):
  """Return a `StructureData` representing bulk silicon."""
  from aiida_quantumespresso.data.hubbard_structure import HubbardStructureData
 
@@ -386,8 +386,10 @@ def _generate_hubbard_structure(only_u=False, u_value=1e-5, v_value=1e-5):
 
  if only_u:
  hubbard_structure.initialize_onsites_hubbard('Co', '3d', u_value)
+ hubbard_structure.initialize_onsites_hubbard('O', '2p', u_o_value)
  else:
  hubbard_structure.initialize_onsites_hubbard('Co', '3d', u_value)
+ hubbard_structure.initialize_onsites_hubbard('O', '2p', u_o_value)
  hubbard_structure.initialize_intersites_hubbard('Co', '3d', 'O', '2p', v_value)
 
  return hubbard_structure