Dear All,
I would like to calculate orbital projections for the Y_lm basis
(spherical harmonics) along some generic quantization axis using QTL
program.
Below I paste an exanple case.inq input file from the manual (page 206).
When "loro" is set to 1 one can set a "new axis z".
Is that axis the new quantization axis for the Y_lm orbitals? I just
want to make sure.
This would mean that if I set the "new axis" to 1. 0. 0., I will have
the basis of |pz+ipy>, |px>, and |pz-ipy>. It that correct?
Best,
Lukasz
PS: where can I find the "QTL - technical report by P. Novak"? I don't
see it on WIEN2k website.
------------------ top of file: case.inq --------------------
-7. 2. Emin Emax
2 number of selected atoms
1 2 0 0 iatom1 qsplit1 symmetrize loro
2 1 2 nL1 p d
3 3 1 1 iatom2 qsplit2 symmetrize loro
4 0 1 2 3 nL2 s p d f
1. 1. 1. new axis z
------------------- bottom of file ------------------------
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