From 018e5a5df1be8149493403333f5eb6b20b59f917 Mon Sep 17 00:00:00 2001 From: t-reents Date: Tue, 11 Jan 2022 16:23:35 +0100 Subject: [PATCH] update parameters --- src/aiida_quantumespresso/workflows/pdos.py | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/src/aiida_quantumespresso/workflows/pdos.py b/src/aiida_quantumespresso/workflows/pdos.py index 4f9c3b9f2..beb23b6f6 100644 --- a/src/aiida_quantumespresso/workflows/pdos.py +++ b/src/aiida_quantumespresso/workflows/pdos.py @@ -480,11 +480,11 @@ def _generate_dos_inputs(self): dos_inputs = AttributeDict(self.exposed_inputs(DosCalculation, 'dos')) dos_inputs.parent_folder = self.ctx.nscf_parent_folder dos_parameters = self.inputs.dos.parameters.get_dict() - fermi_energy_range = self.inputs.fermi_energy_range + energy_range_vs_fermi = self.inputs.energy_range_vs_fermi - if fermi_energy_range: - dos_parameters['DOS']['Emin'] = fermi_energy_range[0] + self.ctx.nscf_fermi - dos_parameters['DOS']['Emax'] = fermi_energy_range[1] + self.ctx.nscf_fermi + if energy_range_vs_fermi: + dos_parameters['DOS']['Emin'] = energy_range_vs_fermi[0] + self.ctx.nscf_fermi + dos_parameters['DOS']['Emax'] = energy_range_vs_fermi[1] + self.ctx.nscf_fermi else: dos_parameters['DOS'].setdefault('Emin', self.ctx.nscf_emin) dos_parameters['DOS'].setdefault('Emax', self.ctx.nscf_emax) @@ -498,11 +498,11 @@ def _generate_projwfc_inputs(self): projwfc_inputs = AttributeDict(self.exposed_inputs(ProjwfcCalculation, 'projwfc')) projwfc_inputs.parent_folder = self.ctx.nscf_parent_folder projwfc_parameters = self.inputs.projwfc.parameters.get_dict() - fermi_energy_range = self.inputs.fermi_energy_range + energy_range_vs_fermi = self.inputs.energy_range_vs_fermi - if fermi_energy_range: - projwfc_parameters['PROJWFC']['Emin'] = fermi_energy_range[0] + self.ctx.nscf_fermi - projwfc_parameters['PROJWFC']['Emax'] = fermi_energy_range[1] + self.ctx.nscf_fermi + if energy_range_vs_fermi: + projwfc_parameters['PROJWFC']['Emin'] = energy_range_vs_fermi[0] + self.ctx.nscf_fermi + projwfc_parameters['PROJWFC']['Emax'] = energy_range_vs_fermi[1] + self.ctx.nscf_fermi else: projwfc_parameters['PROJWFC'].setdefault('Emin', self.ctx.nscf_emin) projwfc_parameters['PROJWFC'].setdefault('Emax', self.ctx.nscf_emax)