From 68e95669513f82b838103d5ffdbf8971ea64379c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= Date: Fri, 13 Jan 2023 16:48:31 +0000 Subject: [PATCH] Reuse RUNOPT and RCLUSTZ in voronoi step of kkr_imp workflow During scf a KKRhost calculation might have overwritten the RCLSUTZ and RUNOPT inputs. When a KKRimp calculation is not done we need to make sure that the impurity potential takes over the same setting as the voronoi run from where the KKRhost calculation started. This in particular means that the FINDSIZE run option is required to ensure that the radial mesh is the same. --- aiida_kkr/workflows/kkr_imp.py | 23 +++++++++++++++++++---- 1 file changed, 19 insertions(+), 4 deletions(-) diff --git a/aiida_kkr/workflows/kkr_imp.py b/aiida_kkr/workflows/kkr_imp.py index 13268950..3560212e 100644 --- a/aiida_kkr/workflows/kkr_imp.py +++ b/aiida_kkr/workflows/kkr_imp.py @@ -542,6 +542,7 @@ def run_voroaux(self): kkrcode = self.inputs.kkr imp_info = self.inputs.impurity_info voro_params = self.ctx.voro_params_dict + if self.ctx.do_gf_calc: self.report('INFO: get converged host remote from inputs to extract structure for Voronoi calculation') converged_host_remote = self.inputs.remote_data_host @@ -553,6 +554,9 @@ def run_voroaux(self): GF_host_calc = remote_data_gf_node.get_incoming(link_label_filter=u'remote_folder').first().node converged_host_remote = GF_host_calc.inputs.parent_folder + # find host structure + structure_host, voro_calc = VoronoiCalculation.find_parent_structure(converged_host_remote) + # get previous kkr parameters following remote_folder->calc->parameters links prev_kkrparams = converged_host_remote.get_incoming(link_label_filter='remote_folder' ).first().node.get_incoming(link_label_filter='parameters' @@ -570,10 +574,24 @@ def run_voroaux(self): # add or overwrite some parameters (e.g. things that are only used by voronoi) calc_params_dict = calc_params.get_dict() # add some voronoi specific parameters automatically if found (RMTREF should also set RMTCORE to the same value) - if '' in list(calc_params_dict.keys()): + if calc_params_dict.get('', None) is not None: self.report('INFO: add rmtcore to voro params') self.ctx.change_voro_params[''] = calc_params_dict[''] self.report(self.ctx.change_voro_params) + + # add some voronoi-specific settings starting from host's voronoi run (might have been overwritten in between) + # this is necessary to make sure that voronoi creates the same radial mesh for the impurity potential, otherwise KKRimp will fail + if voro_calc.inputs.parameters.get_dict().get('RUNOPT', None) is not None: + self.report("INFO: copy runopt from host's voronoi run") + runopt = self.ctx.change_voro_params.get('RUNOPT', None) + if runopt is None: + runopt = [] + runopt += voro_calc.inputs.parameters['RUNOPT'] + self.ctx.change_voro_params['RUNOPT'] = runopt + if voro_calc.inputs.parameters.get_dict().get('RCLUSTZ', None) is not None: + self.report("INFO: copy RCLUSTZ from host's voronoi run") + self.ctx.change_voro_params['RCLUSTZ'] = voro_calc.inputs.parameters['RCLUSTZ'] + changed_params = False for key, val in self.ctx.change_voro_params.items(): if key in ['RUNOPT', 'TESTOPT']: @@ -589,9 +607,6 @@ def run_voroaux(self): updatenode.description = 'Overwritten voronoi input parameter from kkr_imp_wc input.' calc_params = update_params_wf(calc_params, updatenode) - # find host structure - structure_host, voro_calc = VoronoiCalculation.find_parent_structure(converged_host_remote) - # for every impurity, generate a structure and launch the voronoi workflow # to get the auxiliary impurity startpotentials self.ctx.voro_calcs = {}