program drive c character*80 s character*5 ast write(6,*)'B3LYP functional adaptation' write(6,*)'P2: input Xmin, Xmax and step:' read(5,*)p2min,p2max,p2step write(6,*)'P3: input Xmin, Xmax and step:' read(5,*)p3min,p3max,p3step write(6,*)'P5: input Xmin, Xmax and step:' read(5,*)p5min,p5max,p5step open(7,file='gocalc') ist=0 p2=p2min-p2step 1 p2=p2+p2step p3=p3min-p3step 2 p3=p3+p3step p5=p5min-p5step 3 p5=p5+p5step ist=ist+1 write(6,666)ist,p2,p3,p5 666 format(i5,3f8.3) c open(10,file='scr') write(10,1000)ist 1000 format(i5) rewind 10 read(10,1001)ast 1001 format(a5) close(10) open(8,file=ast//'TEM.SCR',form='unformatted') write(8)p2,p3,p5 write(8)iend,s(1:iend+4) write(8)ist close(8) c open(9,file='REDIM.LST') 7 read(9,9000,end=999,err=999)s 9000 format(a80) do 4 iend=1,80 4 if(s(iend:iend).eq.'.')goto 5 5 write(7,*)'mkdir ',s(1:iend-1) write(7,*)'cp ',s(1:iend+4),' ',s(1:iend-1) write(7,*)'cp ',ast//'TEM.SCR ',s(1:iend-1)//'/TEM' write(7,*)'cd ',s(1:iend-1) write(7,*)'mv ',s(1:iend+4),' tem.inp' write(7,7001) 7001 format('../rewrite') write(7,*)'mv tem.inp.new tem.inp' write(7,*)'g98 tem.inp tem.out' write(7,7002) 7002 format('../readout') write(7,*)'cd ..' write(7,*)'rm -rf ',s(1:iend-1) goto 7 999 close(9) if(p5.lt.p5max-0.00001)goto3 if(p3.lt.p3max-0.00001)goto2 if(p2.lt.p2max-0.00001)goto1 close(7) write(6,*)'Drive file gocalc created' stop end