[gpaw-users] PDOS with LCAO

[Torsten Hahn]

thx!


Am 19.11.2012 um 12:38 schrieb Ask Hjorth Larsen <asklarsen at gmail.com>:

> Hi
> 
> I will finish it and check it in sooner or later.
> 
> Regards
> Ask
> 
> 2012/11/18 Silvio a Beccara <s.abeccara at gmail.com>:
>> Dear Ask,
>> 
>> I would be interested in having the PDOS with LCAO, too. I would use it to
>> calculate overlap matrices.
>> Best
>> 
>> Silvio
>> 
>> 
>>> 
>>> 
>>> That's not implemented I'm afraid.
>>> 
>>> The best way to calculate PDOS with LCAO is to use the orbitals
>>> directly.  The advantage is that you project onto something complete
>>> *and* take the non-orthogonality into account.  This makes it the only
>>> quantitiative PDOS.  Its disadvantage is that it hasn't been
>>> implemented either, but I claim to have an almost finished version
>>> lying around somewhere, if some day someone expresses sufficient
>>> interest.
>>> 
>>> Regards
>>> Ask
>>> 
>>> 
>>> ------------------------------
>>> 
>>> Message: 2
>>> Date: Thu, 15 Nov 2012 14:31:51 +0100
>>> From: Torsten Hahn <torstenhahn at fastmail.fm>
>>> Subject: Re: [gpaw-users] get_all_electron_ldos in lcao
>>> To: Ask Hjorth Larsen <asklarsen at gmail.com>
>>> Cc: gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
>>> Message-ID: <EA094016-2088-424C-944F-0242047446AF at fastmail.fm>
>>> Content-Type: text/plain; charset=windows-1252
>>> 
>>> Am 15.11.2012 um 12:31 schrieb Ask Hjorth Larsen <asklarsen at gmail.com>:
>>> 
>>>> Hi
>>>> 
>>>> 2012/11/15 Torsten Hahn <torstenhahn at fastmail.fm>:
>>>>> Hi,
>>>>> 
>>>>> is there a way for LCAO-mode calculations to use the
>>>>> get_all_electron_ldos function?
>>>>> 
>>>>> If you give the function-argument wf_k other than 'None', the functions
>>>>> fails (see. pDOS example on the GPAW-Website) due to the fact that
>>>>> kpt.psit_nG is not set in LCAO mode?
>>>>> 
>>>>> Is there a workaround ?
>>>>> 
>>>>> Best regards,
>>>>> Torsten.
>>>>> _______________________________________________
>>>>> gpaw-users mailing list
>>>>> gpaw-users at listserv.fysik.dtu.dk
>>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>> 
>>>> That's not implemented I'm afraid.
>>>> 
>>>> The best way to calculate PDOS with LCAO is to use the orbitals
>>>> directly.  The advantage is that you project onto something complete
>>>> *and* take the non-orthogonality into account.  This makes it the only
>>>> quantitiative PDOS.  Its disadvantage is that it hasn't been
>>>> implemented either, but I claim to have an almost finished version
>>>> lying around somewhere, if some day someone expresses sufficient
>>>> interest.
>>>> 
>>>> Regards
>>>> Ask
>>> 
>>> I express my interest now and i could also spend some time to test /
>>> debugging ?
>>> 
>>> Regards,
>>> Torsten.
>>> 
>>> 
>>> 
>>> 
>>> 
>>> ------------------------------
>>> 
>>> Message: 3
>>> Date: Fri, 16 Nov 2012 11:52:01 +0100
>>> From: Torsten Hahn <torstenhahn at fastmail.fm>
>>> Subject: Re: [gpaw-users] get parallel hamiltonian
>>> To: Ask Hjorth Larsen <asklarsen at gmail.com>
>>> Cc: gpaw-users <gpaw-users at listserv.fysik.dtu.dk>
>>> Message-ID: <943B1B81-9B5B-4E5F-852B-D24E205EE90F at fastmail.fm>
>>> Content-Type: text/plain; charset=us-ascii
>>> 
>>> 
>>> Am 26.10.2012 um 23:38 schrieb Ask Hjorth Larsen <asklarsen at gmail.com>:
>>> 
>>>> 2012/10/26 Ask Hjorth Larsen <asklarsen at gmail.com>:
>>>> (...)
>>>>> 
>>>>> For each s and k, do:
>>>>> 
>>>>> Hfull_MM = calc.wfs.ksl.mmdescriptor.collect_on_master(H_MM)
>>>>> 
>>>>> ksl is the "Kohn-Sham layout", representing the parallelization of KS
>>>>> states.
>>>>> 
>>>>> mmdescriptor is a matrix descriptor (from gpaw/blacs.py) describing
>>>>> the blocked ("mm" rather than "MM") layout of the Hamiltonian.
>>>>> 
>>>>> Regards
>>>>> Ask
>>>> 
>>>> (I write this partially from memory so if something goes wrong, some
>>>> tinkering may be required)
>>> 
>>> 
>>> thx, it worked just fine.
>>> 
>>> 
>>> 
>>> 
>>> ------------------------------
>>> 
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>> 
>>> End of gpaw-users Digest, Vol 34, Issue 12
>>> ******************************************
>> 
>> 
>> 
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