Problems with '!'-statement (Linux)

Posted by Pablo Wessig on January 13, 2002 at 13:12:55:

Refering to the previous problem, I have written a program that exchanges two orbitals in the file INPORB.
It is invoked in the input file between the &scf and the &rasscf section. At a SGI that works very well but under Linux, automolcas stops after executing my program without any message (it ignores the subsequent RASSCF section!). Noteworthly, omitting the parameters (after alterorb.sh, see below) solves the problem but, naturally, now my program works not any longer. Are there any restrictions for the '!'-statement? Here a short extract of the input:
...
&SCF &END
TITLE
test
ITERATIONS
40
OCCUPIED
8
IVO
END OF INPUT
* Exchange orbitals 7 and 8 :
! $MOLCAS/bin/alterorb.sh $WorkDir/$Project.ScfOrb 7 8
&RASSCF &END
TITLE
MOLCAS input prepared by Wessig's MOLCAB
LUMORB
...

Thanks for any help.
Pablo

Follow Ups:

• Re: Problems with '!'-statement (Linux) Valera Veryazov 09:43:54 1/14/02 (0) 130.235.29.112

Post a Followup

Name:
E-Mail:

Subject:

Comments:
: Refering to the previous problem, I have written a program that exchanges two orbitals in the file INPORB. : It is invoked in the input file between the &scf and the &rasscf section. At a SGI that works very well but under Linux, automolcas stops after executing my program without any message (it ignores the subsequent RASSCF section!). Noteworthly, omitting the parameters (after alterorb.sh, see below) solves the problem but, naturally, now my program works not any longer. Are there any restrictions for the '!'-statement? Here a short extract of the input: : ... : &SCF &END : TITLE : test : ITERATIONS : 40 : OCCUPIED : 8 : IVO : END OF INPUT : * Exchange orbitals 7 and 8 : : ! $MOLCAS/bin/alterorb.sh $WorkDir/$Project.ScfOrb 7 8 : &RASSCF &END : TITLE : MOLCAS input prepared by Wessig's MOLCAB : LUMORB : ... : Thanks for any help. : Pablo