[Wien] QTL quantization axis for Y_lm orbitals

[Peter Blaha]

Hi,
In lapw2 there is an input option ALM (use   x lapw2 -alm), which would 
write the A_lm, B_lm, as well as the radial wf. into a file.

optical matrix elements: They are calculated anyway in optics.

Regards

Am 16.01.2023 um 17:13 schrieb pluto via Wien:
> 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 ------------------------
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>>
>> -- 
>> --------------------------------------------------------------------------
>> 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
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> 
> 
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-- 
--------------------------------------------------------------------------
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
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