1c 2c determine if zora correction needs to be recalculated 3 logical function zora_recalc(rtdb) 4c 5 implicit none 6c 7#include "rtdb.fh" 8#include "errquit.fh" 9#include "stdio.fh" 10#include "global.fh" 11#include "mafdecls.fh" 12c 13 integer rtdb 14c 15 character*32 operation 16 character*30 pname 17c 18c preliminaries 19 pname = "zora_dorecal: " 20c 21 zora_recalc = .false. 22 if (.not.rtdb_get(rtdb, 'dft:zora_recalc', mt_log, 1, 23 & zora_recalc)) zora_recalc = .false. 24 if (zora_recalc) return 25c 26c get operation 27 if (.not. rtdb_cget(rtdb, 'task:operation', 1, operation)) 28 $ operation = 'energy' 29c 30 zora_recalc = (operation.eq.'opt').or.(operation.eq.'optimize') 31 & .or. (operation.eq.'saddle').or. (operation.eq.'neb').or. 32 & (operation.eq.'string') 33c 34 return 35 end 36