[gpaw-users] PDOS with LCAO

[Ask Hjorth Larsen]

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.
>>
>>
>>
>>
>> ------------------------------
>>
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>> gpaw-users at listserv.fysik.dtu.dk
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>>
>> End of gpaw-users Digest, Vol 34, Issue 12
>> ******************************************
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