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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