From 62a5b04aced5d61820a2c964b03d836b3483234a Mon Sep 17 00:00:00 2001 From: Edward Linscott Date: Mon, 24 Jun 2024 12:22:36 +0200 Subject: [PATCH] Minor tweaks to make refactored DFPT workflow work --- src/koopmans/workflows/_koopmans_dfpt.py | 3 --- src/koopmans/workflows/_workflow.py | 2 +- 2 files changed, 1 insertion(+), 4 deletions(-) diff --git a/src/koopmans/workflows/_koopmans_dfpt.py b/src/koopmans/workflows/_koopmans_dfpt.py index bf8b9b12b..3d10b0e49 100644 --- 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 index 3a0715cbd..eb94c82ea 100644 --- 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