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Nexus: Allow non spin-specific occupations in case of noncollinear #2957

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merged 4 commits into from
Feb 26, 2021
Merged

Nexus: Allow non spin-specific occupations in case of noncollinear #2957

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186ccd2
Allow non spin-specific occupations in case of noncollinear
mcbennet Feb 25, 2021
6f1614f
Remove newline
mcbennet Feb 25, 2021
316f809
Merge branch 'develop' into nxs_rmg_noncollin
ye-luo Feb 25, 2021
5832691
Merge branch 'develop' into nxs_rmg_noncollin
ye-luo Feb 25, 2021
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6 changes: 5 additions & 1 deletion nexus/lib/rmg_input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3504,8 +3504,12 @@ def generate_any_rmg_input(**kwargs):
ri.assign(wavefunction_grid=wf_grid)
#end if

if spin_polarized is None:
if spin_polarized is None and 'noncollinear' not in ri:
spin_polarized = system.spin_polarized_orbitals()
elif spin_polarized is None and 'noncollinear' in ri:
if not ri.noncollinear:
spin_polarized = system.spin_polarized_orbitals()
#end if
#end if

# set occupations
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