[Wien] a possible bug in hamilt.F (local-local part)

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Le 3 mai 2013 à 00:52, Peter Blaha <pblaha at theochem.tuwien.ac.at> a écrit :

> Hi,
> 
> I'm not sure I understand your message correctly.
> 
> You are saying in WIEN2k_06 there was this error and the first local orbital was not taken into account properly ???
> 
> What about WIEN2k_12 ?? Is the error still present or not ??
> 
> At least in _12 I do not have a do-loop 278  and lines 901-4 do not have a do-loop either .... ????
> 
> Regards
> 
> On 10/22/2003 03:14 PM, Guo-ping Zhang wrote:
>> Dear Peter and Wien users,
>> 
>> I noticed a potential bug  in hamilt.F. The matrix misses one row.
>> 
>> In _06  version, (same with _12 version (Line 901-904)
>> 
>>   DO 278 J = NV + NNLO - (MO1+L) - &
>>              (2*L+1)*(JEQO-1) - (jlo-jlop)*(2*l+1)*mult(jneq), NV + NNLO &
>>              -(jlo-jlop)*(MO1+L+1)-(jlo-jlop)*(JEQO-1)*(2*l+1)
>> 
>> the low limit jumps incorrectly.
>> 
>> Here is an example of case.output1 of _06 version.
>> 
>>    642   644     4     1  -.1874358827D-03  0.0000000000D+00
>> J,I,IHELP,JNEQ  sphere-local Line 891
>>    642   644     4     1  -.1874358827D-03  -.5997948246D-02
>> J,I,IHELP,JNEQ  sphere-local Line 955
>>    644   644     4     1  0.0000000000D+00  0.0000000000D+00
>> J,I,IHELP,JNEQ, local-local 1
>>    644   644     4     1  0.2341672678D+00  0.0000000000D+00
>> J,I,IHELP,JNEQ, local-local 2
>>    644   644     4     1  0.2341672678D+00  0.0000000000D+00
>> J,I,IHELP,JNEQ, local-local 3
>> 
>> See J index just runs from 642 to 644, without 643. In this case, from 1
>> to 642 is planewave, from 643 on is local orbital.
>> 
>> This is the _12 results.
>> 
>> Here is correct.
>> 
>>    641   643     3     1  -.1200259258D-01  0.0000000000D+00
>> J_g,I_g,IHELP,JNEQ, sphere-local
>>    642   643     3     1  -.1200259258D-01  0.0000000000D+00
>> J_g,I_g,IHELP,JNEQ, sphere-local
>>    643   643     3     1  0.2560228649D+00  0.0000000000D+00
>> J_g,I_g,IHELP,JNEQ, local-local 2
>> 
>> Then, wrong ( 643 is missing ).
>> 
>>    641   644     4     1  -.1867862609D-03  -.5977160350D-02
>> J_g,I_g,IHELP,JNEQ, sphere-local
>>    642   644     4     1  -.1867862609D-03  -.5977160350D-02
>> J_g,I_g,IHELP,JNEQ, sphere-local
>>    644   644     4     1  0.2341672678D+00  -.1179069863D-17
>> J_g,I_g,IHELP,JNEQ, local-local 2
>> 
>> 
>> Would you please look into this?
>> 
>> I can send you my debug code and case.struct file, if necessary.
>> 
>> Thanks a lot!
>> 
>> Best regards,
>> Guoping
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> 
> -- 
> 
>                                      P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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