Minor improvements

- allow to set shapefun in voronoi calculation from input
- set kkrflex_llyfac from wfac_renorm
- minor bugfix in gf_writeout which can now also start from a voronoi run

aiida_kkr/calculations/kkrimp.py

@@ -23,7 +23,7 @@
 __copyright__ = (u'Copyright (c), 2018, Forschungszentrum Jülich GmbH, '
                  'IAS-1/PGI-1, Germany. All rights reserved.')
 __license__ = 'MIT license, see LICENSE.txt file'
-__version__ = '0.10.1'
+__version__ = '0.10.2'
 __contributors__ = (u'Philipp Rüßmann', u'Fabian Bertoldo')
 
 #TODO: implement 'ilayer_center' consistency check
@@ -786,6 +786,10 @@ def _initialize_kkrimp_params(self, params_host, parameters, GFhost_folder, temp
         # take care of LLYsimple (i.e. Lloyd in host system)
         if 'LLOYD' in runopts:
             runflag = self._use_lloyd(runflag, GFhost_folder, tempfolder)
+        # alternative to Lloyd mode: renormalization factor of energy integration weights
+        if params_host.get_value('WFAC_RENORM') is not None:
+            if params_host.get_value('WFAC_RENORM'):
+                runflag = self._use_lloyd(runflag, GFhost_folder, tempfolder, True)
 
         # now set runflags
         params_kkrimp.set_value('RUNFLAG', runflag)
@@ -823,19 +827,33 @@ def _set_nosoc(self, params_host, GFhost_folder, tempfolder):
                 for socscl in socscale:
                     kkrflex_socfac.write(f' {socscl}\n')
 
-    def _use_lloyd(self, runflag, GFhost_folder, tempfolder):
+    def _use_lloyd(self, runflag, GFhost_folder, tempfolder, wfac_renorm=False):
         """Use the LLYsimple version of KKRimp code with the average renormalization factor from the host calculation"""
+
         # add runflag for imp code
         runflag.append('LLYsimple')
-        # also extract renormalization factor and create kkrflex_llyfac file (contains one value only)
-        with GFhost_folder.open('output.000.txt') as f:
-            txt = f.readlines()
+
+        # find renormalization factor
+        if wfac_renorm:
+            # option 1: found wfac_renorm in Kkrhost parent's input parameters
+            with GFhost_folder.open('inputcard') as f:
+                txt = f.readlines()
+            iline = search_string('WFAC_RENORM', txt)
+        else:
+            # option 2: host parent is a Lloyd calculation
+            # extract renormalization factor and create kkrflex_llyfac file (contains one value only)
+            with GFhost_folder.open('output.000.txt') as f:
+                txt = f.readlines()
             iline = search_string('RENORM_LLY: Renormalization factor of total charge', txt)
-            if iline >= 0:
-                llyfac = txt[iline].split()[-1]
-                # now write kkrflex_llyfac to tempfolder where later on config file is also written
-                with tempfolder.open(self._KKRFLEX_LLYFAC, 'w') as f2:
-                    f2.writelines([llyfac])
+
+        if iline >= 0:
+            llyfac = txt[iline].split()[-1]
+        else:
+            raise ValueError('Failed to extract llyfac in KkrimpCalculation')
+
+        # now write kkrflex_llyfac to tempfolder where later on config file is also written
+        with tempfolder.open(self._KKRFLEX_LLYFAC, 'w') as f2:
+            f2.writelines([llyfac])
         return runflag
 
     def _activate_jij_calc(self, runflag, params_kkrimp, GFhost_folder, tempfolder):

aiida_kkr/calculations/voro.py

@@ -76,6 +76,12 @@ def define(cls, spec):
             required=False,
             help='Use a node that specifies the potential which is used instead of the voronoi output potential'
         )
+        spec.input(
+            'shapefun_overwrite',
+            valid_type=SinglefileData,
+            required=False,
+            help='Use a node that specifies the shapefun which is used instead of the voronoi output'
+        )
         # define outputs
         spec.output('output_parameters', valid_type=Dict, required=True, help='results of the calculation')
         spec.default_output_node = 'output_parameters'
@@ -193,6 +199,12 @@ def prepare_for_submission(self, tempfolder):
                     filename = self._POTENTIAL_IN_OVERWRITE
                 local_copy_list.append((outfolder.uuid, file1, filename))
 
+            # add shapefun to overwrite
+            if 'shapefun_overwrite' in self.inputs:
+                shapefun_overwrite = self.inputs.shapefun_overwrite
+                filename = shapefun_overwrite.filename
+                local_copy_list.append((shapefun_overwrite.uuid, filename, 'shapefun_overwrite'))
+
         # Prepare CalcInfo to be returned to aiida
         calcinfo = CalcInfo()
         calcinfo.uuid = self.uuid

aiida_kkr/workflows/gf_writeout.py

@@ -334,19 +334,20 @@ def set_params_flex(self):
         self.report(f'INFO: RUNOPT set to: {runopt}')
 
         if 'wf_parameters' in self.inputs:
-            # extract Fermi energy in Ry
-            remote_data_parent = self.inputs.remote_data
-            parent_calc = remote_data_parent.get_incoming(link_label_filter='remote_folder').first().node
-            ef = parent_calc.outputs.output_parameters.get_dict().get('fermi_energy')
-            # check if ef needs to be taken from a voronoi parent
-            if ef is None:
-                objects = parent_calc.outputs.retrieved.list_object_names()
-                fname = VoronoiCalculation._OUT_POTENTIAL_voronoi
-                if fname in objects:
-                    with parent_calc.outputs.retrieved.open(fname) as _f:
-                        ef = get_ef_from_potfile(_f)
-            if ef is None:
-                return self.exit_codes.ERROR_NO_EF_FOUND  # pylint: disable=no-member
+            if self.ctx.dos_run or self.ctx.ef_shift != 0:
+                # extract Fermi energy in Ry
+                remote_data_parent = self.inputs.remote_data
+                parent_calc = remote_data_parent.get_incoming(link_label_filter='remote_folder').first().node
+                ef = parent_calc.outputs.output_parameters.get_dict().get('fermi_energy')
+                # check if ef needs to be taken from a voronoi parent
+                if ef is None:
+                    objects = parent_calc.outputs.retrieved.list_object_names()
+                    fname = VoronoiCalculation._OUT_POTENTIAL_voronoi
+                    if fname in objects:
+                        with parent_calc.outputs.retrieved.open(fname) as _f:
+                            ef = get_ef_from_potfile(_f)
+                if ef is None:
+                    return self.exit_codes.ERROR_NO_EF_FOUND  # pylint: disable=no-member
 
             if self.ctx.dos_run:
                 # possibly remove keys which are overwritten from DOS params

aiida_kkr/workflows/kkr_STM.py

@@ -451,8 +451,10 @@ def STM_lmdos_run(self):
         # The bigger the scanning position, the greater it must be set.
         if 'gf_writeout' in self.inputs:
             if 'params_kkr_overwrite' in self.inputs.gf_writeout:
+                self.report('set "params_kkr_overwrite" input to "builder.gf_writeout"')
                 builder.gf_writeout.params_kkr_overwrite = self.inputs.gf_writeout.params_kkr_overwrite  # pylint: disable=no-member
             if 'options' in self.inputs.gf_writeout:
+                self.report('set "options" input to "builder.gf_writeout"')
                 builder.gf_writeout.options = self.inputs.gf_writeout.options  # pylint: disable=no-member
         else:
             # This is a big value of NSHELD to make sure that most calculations work