Commit e31e3c01 authored by Lauri Himanen's avatar Lauri Himanen
Browse files

Updated metainfo, exciting parser and the basis settings handling for muffin-tin settings.

parent c6192870
Pipeline #70106 passed with stages
in 20 minutes and 1 second
Subproject commit b50054a10b28efddb82554051d797b44f2b1067e
Subproject commit d918460c31728058834432b736062d44e1e1c074
Subproject commit d73611bc1b16ea71daa3d0fd24ee275c78853557
Subproject commit 528f355e6a7835f630db41fbfa8a9dae4be4991a
......@@ -287,31 +287,36 @@ class SettingsBasisSetCodeDependent_Exciting(SettingsBasisSetCodeDependent):
result_dict = super().to_dict(result_dict)
system = self.context.representative_system
# Add the muffin-tin settings for each species ordered alphabetically by atom label
try:
result_dict['muffin_tin_radius'] = "%.6f" % (1e+10 * system['x_exciting_muffin_tin_radius'])
except Exception:
result_dict['muffin_tin_radius'] = None
try:
result_dict['muffin_tin_points'] = "%d" % system['x_exciting_muffin_tin_points']
except Exception:
result_dict['muffin_tin_points'] = None
groups = self.backend["x_exciting_section_atoms_group"]
groups = sorted(groups, key=lambda group: group["x_exciting_geometry_atom_labels"])
for group in groups:
label = group["x_exciting_geometry_atom_labels"]
try:
result_dict["{}_muffin_tin_radius".format(label)] = "%.6f" % (1e+10 * group['x_exciting_muffin_tin_radius'])
except KeyError:
result_dict["{}_muffin_tin_radius".format(label)] = None
try:
result_dict["{}_muffin_tin_points".format(label)] = "%d" % group['x_exciting_muffin_tin_points']
except KeyError:
result_dict["{}_muffin_tin_points".format(label)] = None
except KeyError:
pass
# Other important method settings
try:
result_dict['rgkmax'] = "%.6f" % (system['x_exciting_rgkmax'])
except Exception:
result_dict['rgkmax'] = None
try:
result_dict['gkmax'] = "%.6f" % (1e-10 * system['x_exciting_gkmax'])
except Exception:
result_dict['gkmax'] = None
try:
result_dict['lo'] = "%d" % (system['x_exciting_lo'])
except Exception:
result_dict['lo'] = None
try:
result_dict['lmaxapw'] = "%d" % (system['x_exciting_lmaxapw'])
except Exception:
......
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