[Wien] real basis projection for f-orbitals

[Kim Kyoo]

Dear W2k users,

I've checked qtl.
I think qtltext.f is somehow misleading.
Referring transf.f and psplit.f
I've changed qtltext.f as following (for l=3)
!-------------------------------------------------
txt(3,2)='f,fx(x2-3y2), fy(3x2-y2), fz(x2-y2), fxyz, fxz2, fyz2, fz3, real
basis'
txt(3,3)='f,[fx(x2-3y2)+fy(3x2-y2),[fxz2+fyz2],fz(x2-y2),fxyz,fz3, axial
basis'
txt(3,4)='f,[fz(x2-y2)+fxyz],[fxz2+fyz2],fx(x2-3y2),fy(3x2-y2),fz3,
hexagonal '
txt(3,5)='f,A2,T1,T2, cubic'
!--------------------------------------------------

I'm not sure that using T1,T2 in real/axial basis is suitable.
as seen in
http://www.cache.fujitsu.com/mopac/Mopac2002manual/spherical_harmonic_relationships.html
axial basis - cubic basis matrix is not block diagonalized as A2-T1-T2.
so I've used real-harmonics notation instead.


Best,
Kyoo.

-- 
Kyoo Kim,
dept of Physics,
POSTECH, Pohang ,
Korea
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