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fix unrestricted occ code
1 parent b822ebb commit 4a1a1be

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pyscf/dh/rdfdh.py

+2-2
Original file line numberDiff line numberDiff line change
@@ -46,8 +46,8 @@ def energy_elec_nc(mf: RDFDH, mo_coeff=None, h1e=None, vhf=None, **_):
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mf.run_scf()
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if mf.xc_n is None: # if bDH-like functional, just return SCF energy
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return mf.mf_s.e_tot - mf.mf_s.energy_nuc(), None
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mo_coeff = mf.mo_coeff
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mo_occ = mf.mo_occ
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mo_coeff = mf.mf_s.mo_coeff
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mo_occ = mf.mf_s.mo_occ
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if mo_occ is NotImplemented:
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if not mf.unrestricted:
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mo_occ = scf.hf.get_occ(mf.mf_s)

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