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SOF-7417: consider non-collinear case while parsing qe bandstructure
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pranabdas committed Aug 3, 2024
1 parent 10a3759 commit 189ab2b
Showing 1 changed file with 1 addition and 5 deletions.
6 changes: 1 addition & 5 deletions express/parsers/apps/espresso/formats/xml/xml_post64.py
Original file line number Diff line number Diff line change
Expand Up @@ -127,7 +127,6 @@ def eigenvalues_at_kpoints(self) -> list:
all_kpoints = []
bs_tag = self.root.find(self.band_structure_tag)
is_lsda = self._get_xml_tag_value(bs_tag.find("lsda"))
is_noncolinear = self._get_xml_tag_value(bs_tag.find("noncolin"))

if is_lsda:
nband = int(bs_tag.find("nbnd_up").text)
Expand All @@ -144,10 +143,7 @@ def eigenvalues_at_kpoints(self) -> list:
}
if is_lsda:
kpoint_dict["eigenvalues"] = self.__process_ks_lsda(ks_entry, nband)

# TODO: implement noncolinear spin magnetization case, values come in pairs
elif is_noncolinear:
raise NotImplementedError("Noncolinear spin magnetization case not implemented")
# below clause applicable to both non-magnetic and non-collinear magnetic cases
else:
kpoint_dict["eigenvalues"] = self.__process_ks_non_mag(ks_entry)

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