Add missing link for KIPZ

epfl-theos · Oct 8, 2024 · dbc4fb8 · dbc4fb8
1 parent 090fe3b
commit dbc4fb8
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Showing 2 changed files with 5 additions and 6 deletions.
diff --git a/src/koopmans/calculators/_calculator.py b/src/koopmans/calculators/_calculator.py
@@ -278,8 +278,8 @@ def fromdict(cls: Type[TCalc], dct: Any) -> TCalc:
             setattr(calc, k.lstrip('_'), v)
         return calc
 
-    def link_file(self, src_calc: utils.HasDirectory | None, src_filename: Path, dest_filename: Path, symlink: bool = False,
-                  recursive_symlink: bool = False, overwrite: bool = False):
+    def link_file(self, src_calc: utils.HasDirectory | None, src_filename: Path, dest_filename: Path,
+                  symlink: bool = False, recursive_symlink: bool = False, overwrite: bool = False):
         if src_filename.is_absolute() and src_calc is not None:
             raise ValueError(f'`src_filename` in `{self.__class__.__name__}.link_file()` must be a relative path if a '
                              f'`src_calc` is provided')

diff --git a/src/koopmans/workflows/_koopmans_dscf.py b/src/koopmans/workflows/_koopmans_dscf.py
@@ -1248,9 +1248,8 @@ def _run(self) -> None:
 
         elif self.parameters.functional == 'kipz':
             # DFT from scratch
-            calc = internal_new_kcp_calculator(self, 'dft_init')
-            calc.directory = Path('init')
-            self.run_calculator(calc, enforce_spin_symmetry=self.parameters.fix_spin_contamination)
+            calc_dft = internal_new_kcp_calculator(self, 'dft_init')
+            self.run_calculator(calc_dft, enforce_spin_symmetry=self.parameters.fix_spin_contamination)
 
             if self.parameters.init_orbitals == 'kohn-sham':
                 # Initialize the density with DFT and use the KS eigenfunctions as guesses for the variational orbitals
@@ -1260,7 +1259,7 @@ def _run(self) -> None:
             elif self.parameters.init_orbitals == 'pz':
                 # PZ from DFT (generating PZ density and PZ orbitals)
                 calc = internal_new_kcp_calculator(self, 'pz_init')
-                calc.directory = Path('init')
+                self.link(calc_dft, calc_dft.write_directory, calc, calc.read_directory, recursive_symlink=True)
                 self.run_calculator(calc)
             else:
                 raise ValueError('Should not arrive here')