[Wien] txspec with check bounds

[Gavin Abo]

FYI

-----------------------------------------
Problem: Compiling txspec with -C (check bounds) in WIEN2k 14.1 results 
in an ifort forrtl runtime error
Effects: Can prevent complete debugging of txspec with check bounds
Fix: txspec.patch (attached)
Previous discussion and alternate fixes: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-September/015365.html

Description of Fix

Adds an if statement between lines 172 and 173 in SRC_txspec:

i=i+1
IF (i.GT.IEMAX) goto 2
IF (LC.EQ.0) then

Test Case

username at computername:~/WIEN2k/SRC_txspec$ sed -n 24p Makefile
FOPT     = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io
username at computername:~/WIEN2k/SRC_txspec$ gedit Makefile
username at computername:~/WIEN2k/SRC_txspec$ sed -n 24p Makefile
FOPT     = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback 
-assume buffered_io -C
username at computername:~/WIEN2k/SRC_txspec$ make
...
username at computername:~/WIEN2k/SRC_txspec$ cp txspec ..
username at computername:~/WIEN2k/SRC_txspec$ cd ~/wiendata/TiC
username at computername:~/wiendata/TiC$ x txspec
forrtl: severe (408): fort: (2): Subscript #1 of the array ENE has value 
822 which is greater than the upper bound of 821
Image              PC        Routine            Line Source
txspec             08060449  MAIN__                    176 txspec.f
txspec             08049BC7  Unknown               Unknown Unknown
libc.so.6          55617A83  Unknown               Unknown Unknown
0.0u 0.0s 0:00.01 100.0% 0+0k 0+32io 0pf+0w
error: command   /home/username/WIEN2k/txspec txspec.def   failed
username at computername:~/wiendata/TiC$ cd $WIENROOT/SRC_txspec
username at computername:~/WIEN2k/SRC_txspec$ patch -b txspec.f txspec.patch
patching file txspec.f
username at computername:~/WIEN2k/SRC_txspec$ make
...
username at computername:~/WIEN2k/SRC_txspec$ cp txspec ..
username at computername:~/WIEN2k/SRC_txspec$ cd ~/wiendata/TiC
username at computername:~/wiendata/TiC$ x txspec
            1         821
  ABS  LC=           1  LL=           2
  angular multiplication factor W=   0.400000000000000
  ABS  LC=           1  LL=           0
  angular multiplication factor W=    1.00000000000000
TXSPEC DONE
0.3u 0.0s 0:00.37 94.5% 0+0k 32+344io 0pf+0w
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172a173
> 	IF (i.GT.IEMAX) goto 2