[CPMD-list] bug in "shooting from a saddle" (SADDLE POINT keyeword in &ATOM section)

[Ata Roudgar]

Hi everybody,

I am working with CPMD version 3.11.1. I use SADDLE POINT keyword in order to 
have random shooting form the saddle point between two transition. 

I found another bug in subroutine tst2min_inp  which might affect on some 
machines (actually it affected our Gray machine for instance). I suggest the 
following modification:

File tst2min_inp.F line 559, 560:

         READ(IUNIT,ERR=20,END=20,FMT=*)
     &            (CV_MIN_TOL(ICV),ICV = 1,NCOLVAR)


has to be replaced with the following lines:

          I1=1
          READ(IUNIT,ERR=20,END=20,FMT='(A)')LINE
          DO ICV = 1,NCOLVAR
            CALL READSR(LINE,I1,IOUT,CV_MIN_TOL(ICV),ERREAD)
            I1=IOUT
          END DO


Thanks
Ata