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

[Guo-ping Zhang]

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