Commit 44a58c85 authored by hebrewsnabla's avatar hebrewsnabla
Browse files

update frag

parent fb77913b
......@@ -13,7 +13,7 @@ def from_frag(xyz, frags, chgs, spins, gjfhead='', scrfhead='', gjfname='', basi
guess_frag(xyz, frags, chgs, spins, gjfhead.lstrip('\n'), scrfhead, gjfname, basis, wfnpath)
def spin_p2g(spin):
if spin>0:
if spin >= 0:
spin = spin + 1
elif spin < 0:
spin = spin - 1
......
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