Fix: subtract e_fermi from blocks in ToPybinding (#195)

deepmodeling · Jun 17, 2024 · 16bf20a · 16bf20a
1 parent f4e6536
commit 16bf20a
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Showing 2 changed files with 6 additions and 6 deletions.
diff --git a/dptb/postprocess/topybinding.py b/dptb/postprocess/topybinding.py
@@ -79,7 +79,7 @@ def get_lattice(self, data: Union[AtomicData, ase.Atoms, str], AtomicData_option
         onsite_blocks= tuple(map(lambda x:
                         (x.split("_")[0], 
                         data['pos'].cpu().numpy()[int(x.split("_")[0])] * Ang2nm,
-                        blocks[x].detach().cpu().numpy()),
+                        blocks[x].detach().cpu().numpy() - e_fermi * np.eye(blocks[x].shape[0])),
                         onsite_bonds))
 
         hop_blocks = tuple(map(lambda x: 

diff --git a/examples/hBN_pybinding/band.ipynb b/examples/hBN_pybinding/band.ipynb