1C $Id$ 2 subroutine potset_nwchem(rtdb) 3* 4* check for basis sets and theoretical method 5* 6 implicit none 7#include "errquit.fh" 8#include "stdio.fh" 9#include "bas.fh" 10#include "rtdb.fh" 11*::passed: 12 integer rtdb 13*::local: 14 character*32 theory 15 logical okay 16* 17 okay = .true. 18* 19 okay = okay.and.bas_rtdb_in(rtdb) 20 if (.not.okay) then 21 write(luout,*)' no basis set info on rtdb ' 22 call util_flush(luout) 23 call errquit('potset_nwchem: fatal error ',911, RTDB_ERR) 24 endif 25 if (.not.rtdb_cget(rtdb,'drdy:theory',1,theory)) then 26 write(luout,*)' default theory for drdy set to scf ' 27 call util_flush(luout) 28 theory = 'scf' 29 if (.not.rtdb_cput(rtdb,'drdy:theory',1,theory)) 30 & call errquit('potset_nwchem: could not set theory',911, 31 & RTDB_ERR) 32 endif 33 end 34 35 36 37