[Wien] a possible bug in hamilt.F (local-local part)
Guo-ping Zhang
gpzhang at femto.indstate.edu
Fri May 3 16:23:18 CEST 2013
Dear Peter and Wien users,
Thanks a lot for your great help!
I am sorry that I did not state the line numbers clearly in my previous
email.
Let me stick with _12 version.
Lines: 866 - 869.
----------------------------------code---------------
jlop_loop: do jlop=1,jlo
DO J_g = 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)
-------------problem--------------------------------
the lower limit is incorrect after the second run
(see my prior email for the example)
-------------------debug--code------------------------------
In my debug code, I printed those overlap elements out by adding the
following in the same loop but after the spanel gets the value.
!_COMPLEX SPANEL(J,IHELP) = SPANEL(J,IHELP) +
&
!_COMPLEX CIMAG *
(CABCR*DIMAG(PHSC(J_g)) + &
!_COMPLEX
CABCI*DBLE(PHSC(J_g)))
!
! CABC = DCONJG(C6)*C11 + DCONJG(C7)*C12 + DCONJG(C8)*C13
!
! if(switch(5)) &
write(6,1008)J_g,I_g,IHELP,JNEQ,spanel(J,Ihelp),&
'J_g,I_g,IHELP,JNEQ, local-local 2 '
!_REAL 1008 format(4I6,2x,1(d16.10,2x),a)
!_COMPLEX 1008 format(4I6,2x,2(d16.10,2x),a)
-------------my understanding----------------------------
Correct me if I am wrong.
This part is the overlap between local and local orbitals, so the indices
should be continuous, but it jumps from 642 to 644.
642 645 5 1 -.1208880510D-01 0.0000000000D+00 J_g,I_g,IHELP,JNEQ, sphere-local
644 645 5 1 0.1686004765D+00 0.0000000000D+00 J_g,I_g,IHELP,JNEQ, local-local 2
645 645 5 1 0.7680685947D+00 0.0000000000D+00 J_g,I_g,IHELP,JNEQ, local-local 2
Here is another example.
642 646 6 1 0.5744023151D-02 0.5057356247D-02 J_g,I_g,IHELP,JNEQ, sphere-local
644 646 6 1 -.2049642349D+00 0.2186285172D+00 J_g,I_g,IHELP,JNEQ, local-local 2
645 646 6 1 -.2049642349D+00 0.2186285172D+00 J_g,I_g,IHELP,JNEQ, local-local 2
646 646 6 1 0.3835239952D+00 -.3398719701D-18 J_g,I_g,IHELP,JNEQ, local-local 2
Wien2k_06 already has this problem.
I greatly appreciate it if you could help me on this.
Thanks!
Best regards,
Guoping
> 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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