Improve hf.dispersion imports

sunqm · Aug 9, 2024 · beda77d · beda77d
1 parent e6b28d8
commit beda77d
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/pyscf/scf/dispersion.py b/pyscf/scf/dispersion.py
@@ -176,7 +176,3 @@ def get_dispersion(mf, disp=None, with_3body=None, verbose=None):
         return e_d4
     else:
         raise RuntimeError(f'dispersion correction: {disp_version} is not supported.')
-
-# Inject to SCF class
-scf.hf.SCF.do_disp = check_disp
-scf.hf.SCF.get_dispersion = get_dispersion
diff --git a/pyscf/scf/hf.py b/pyscf/scf/hf.py
@@ -33,6 +33,7 @@
 from pyscf.scf import diis
 from pyscf.scf import _vhf
 from pyscf.scf import chkfile
+from pyscf.scf import dispersion
 from pyscf.data import nist
 from pyscf import __config__
 
@@ -1875,6 +1876,9 @@ def get_init_guess(self, mol=None, key='minao', **kwargs):
     energy_elec = energy_elec
     energy_tot = energy_tot
 
+    do_disp = dispersion.check_disp
+    get_dispersion = dispersion.get_dispersion
+
     def energy_nuc(self):
         return self.mol.enuc