Commit c0476c8a authored by hebrewsnabla's avatar hebrewsnabla
Browse files

update examples

parent 5226155b
version 0.1.1 (Jun 27, 2021)
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* dump active orbital composition
version 0.1 (Jun 27, 2021)
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* UHF -> UNO -> CASSCF
......
......@@ -36,6 +36,8 @@ def get_uno(mf, st='st2'):
print('nacto, nacta, nactb: %d %d %d' % (nacto, nacta, nactb))
mf = mf.to_rhf()
mf.mo_coeff = unos
print('UNO in active space')
dump_mat.dump_mo(mol, unos[:,ndb:ndb+nacto], ncol=10)
return mf, unos, noon, nacto, (nacta, nactb), ndb, nex
def check_uno(noon, thresh=1.98):
......
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