[Wien] x kgen throwing out-of-range warnings

[Peter Blaha]

subroutines   group and sdef are not "needed" anymore, since we define the sym.ops.
not by an input of ibrava and ipgr, but we define them later in sedfl using the sym.ops.
from case.struct.
I guess one can safely comment out the call to these routines in main.f

8889  CALL BRAVAI(lattic,A1,A2,A3,rbas,gbas,afact,IARB,ibrava, &
                   alpha,beta,gamma,ortho)
!      call groups(iio,nsym,ibrava,ipgr)       <-----
!      call sdef(iio,nsym,lattic)              <-----
       CALL GBASS(RBAS,GBAS)
       call addinv(iord,iz,is)
       if(inout.ne.'A'.and.inout.ne.'a')  &
          call sdefl(rbas,gbas,iio,nsym,iz,iord,lattic,ortho)

-------------
The "bug" in tetcnt.f comes from a "sloppy" if statement
       IF(I.NE.1.and.IY(1,I).EQ.IY(1,I-1).AND.IY(2,I).EQ.IY(2,I-1) &
          .AND.IY(3,I).EQ.IY(3,I-1).AND.IY(4,I).EQ.IY(4,I-1)) THEN
(i must not be 1 anyway, so i-1 should not be tested.)

One can avoid it by a "lenghty splitting" of this "if" into two if statements.
The routine is attached.

Scott Beardsley schrieb:
> Laurence Marks wrote:
>> Unfortunately it's a real bug. With TiC the first time line 207 of
>> groups.f is reached, adding in a debug
>>
>>         write(*,*)NSYMEL(IBRAVA,I1,J),Ibrava,i1,j
>>
>> gives an output
>>            0           4           1           1
>>
>> and Nsymel(4,1,1) is never defined in the data statements.
> 
> I'm not sure if you noticed but there were two potential bugs. One in
> groups.f and one in tetcnt.f. See the output hiding after the groups.f
> warnings:
> 
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 1 for array
>>>>   'W' at line 104 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 2 for array
>>>>   'IY' at line 151 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 2 for array
>>>>   'IY' at line 151 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 2 for array
>>>>   'IY' at line 151 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>
>>>> lib-4964 : WARNING
>>>>   Subscript is out of range for dimension 2 for array
>>>>   'IY' at line 151 in file '/export/1/src/WIEN2K_09/SRC_kgen/tetcnt.f',
>>>>   diagnosed in routine '__f90_bounds_check'.
>>>>   NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>>>>  length of reciprocal lattic vectors:   1.331   1.331   1.331  10.000
>>>> 10.000  10.000
>>>>  47  k-points generated, ndiv= 10 10 10
>>>>  STOP KGEN ENDS
>>>>  STOP
>>>> 0.043u 0.010s 0:00.06 83.3%   0+0k 0+0io 0pf+0w
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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