Minor tweaks to make refactored DFPT workflow work

epfl-theos · Jun 24, 2024 · 62a5b04 · 62a5b04
1 parent 3e64d39
commit 62a5b04
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Showing 2 changed files with 1 addition and 4 deletions.
diff --git a/src/koopmans/workflows/_koopmans_dfpt.py b/src/koopmans/workflows/_koopmans_dfpt.py
@@ -191,9 +191,6 @@ def _run(self):
         if self._perform_ham_calc:
             kc_ham_calc = self.new_calculator('kc_ham', kpts=self.kpoints.path)
             self.link(wann2kc_calc, wann2kc_calc.parameters.outdir, kc_ham_calc, kc_ham_calc.parameters.outdir)
-            if self.parameters.calculate_alpha and self.parameters.dfpt_coarse_grid is None:
-                if kc_ham_calc.parameters.lrpa != kc_screen_calc.parameters.lrpa:
-                    raise ValueError('Do not set "lrpa" to different values in the "screen" and "ham" blocks')
             self.run_calculator(kc_ham_calc)
 
             # Postprocessing

diff --git a/src/koopmans/workflows/_workflow.py b/src/koopmans/workflows/_workflow.py
@@ -1049,7 +1049,7 @@ def _parent_context(self, subdirectory: Optional[str] = None,
                     # Add the alpha and error history if the length of the bands match
                     if len(self.parent.bands) == len(self.bands):
                         for b, b_sub in zip(self.parent.bands, self.bands):
-                            b.alpha_history += b_sub.alpha_history[1:]
+                            b.alpha_history += b_sub.alpha_history
                             b.error_history += b_sub.error_history
                             b.self_hartree = b_sub.self_hartree
                             b.spread = b_sub.spread