[Wien] QTL quantization axis for Y_lm orbitals

[pluto]

Dear Prof Blaha, dear All,

I think QTL provides squared wave function coefficients, which are real 
numbers. Can we get the complex coefficients, before squaring? The phase 
might matter in some properties, such as optical matrix elements.

I explain in more detail. We can assume some Psi = A|s> + B|p>. Using 
QTL we will get |A|^2 and |B|^2, and we can plot these to e.g. get the 
"fat bands", i.e. the orbital character of the bands. But in general A 
and B are complex numbers, can we output them before they are squared?

Best,
Lukasz






On 22/12/2022 18:12, Peter Blaha wrote:
> Subject:
> Re: [Wien] QTL quantization axis for Y_lm orbitals
> From:
> Peter Blaha <peter.blaha at tuwien.ac.at>
> Date:
> 22/12/2022, 18:12
> To:
> wien at zeus.theochem.tuwien.ac.at
> 
> Hi,
> In your example with (1. 0. 0.) it means that what is plotted in the 
> partial charges (or partial DOS) as pz, points into the 
> crystallographic x-axis (I guess it interchanges px and pz). I'm not 
> sure if such a rotation would ever be necessary.
> 
> In your input file you have (1. 1. 1.), which means that pz will point 
> into the 111 direction of the crystal.  This could be a real and 
> meaningful choice.
> 
> Such lroc make sense to exploit "approximate" symmetries of eg. of a 
> distorted (and tilted) octahedron, where you want the z-axis to be in 
> the shortest Me-O direction.....
> 
> > PS: where can I find the "QTL - technical report by P. Novak"? I don't
> > see it on WIEN2k website.
> 
> This pdf file is in SRC_qtl.
> 
> Regards
> Peter Blaha
> 
> Am 22.12.2022 um 17:52 schrieb pluto via Wien:
>> 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 ------------------------
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300
> Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at
> -------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html