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Fix indent issue #42

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Dec 8, 2023
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2 changes: 1 addition & 1 deletion pyscf/mcpdft/cmspdft.py
Original file line number Diff line number Diff line change
Expand Up @@ -155,7 +155,7 @@ def e_coul_o0 (mc,ci):
tdm1 = np.dot(trans12_tdm1_array,mo_cas.T)
tdm1 = np.dot(mo_cas,tdm1).transpose(1,0,2)

rowscol2ind = np.zeros ((nroots, nroots), dtype=np.integer)
rowscol2ind = np.zeros ((nroots, nroots), dtype=int)
rowscol2ind[(rows,col)] = list (range (pairs))
rowscol2ind += rowscol2ind.T
rowscol2ind[np.diag_indices(nroots)] = -1
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8 changes: 4 additions & 4 deletions pyscf/mcpdft/otfnal.py
Original file line number Diff line number Diff line change
Expand Up @@ -740,10 +740,10 @@ def get_transfnal (mol, otxc):
if ',' not in xc_base and _libxc.is_hybrid_or_rsh (xc_base):
raise NotImplementedError (
'Aliased or built-in translated hybrid or range-separated '
'functionals\nother than those listed in otfnal.OT_HYB_ALIAS. '
'Build a compound functional\nstring with a comma separating the '
'exchange and correlation parts, or use\notfnal.make_hybrid_fnal '
'instead.'
'functionals\nother than those listed in otfnal.OT_HYB_ALIAS. '
'Build a compound functional\nstring with a comma separating the '
'exchange and correlation parts, or use\notfnal.make_hybrid_fnal '
'instead.'
)
ks = dft.RKS (mol)
ks.xc = xc_base
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