MOLPRO

6 PROGRAM CONTROL 35
6.7.3 Labels (LABEL)
LABEL
This is a dummy command, sometimes useful in conjunction with GOTO.
6.8 Procedures (PROC/ENDPROC)
Procedures can be defined at the top of the input or in INCLUDE files as follows:
PROC name
statements
ENDPROC
Alternatively, one can use the form
PROC name[=]{statements}
In the latter case, it is required that the left curly bracket ({) appears on the same line as PROC,
but statements can consist of several lines. If in the subsequent input name is found as a command
in the first field of a line, it is substituted by the statements. Example:
PROC SCF
IF (#SPIN.EQ.0.OR.MOD(SPIN,2).NE.MOD(NELEC,2)) SET,SPIN=MOD(NELEC,2)
IF (SPIN.EQ.0) THEN
HF
ELSE
RHF
ENDIF
ENDPROC
Alternatively, this could be written as
PROC SCF={
IF (#SPIN.EQ.0.OR.MOD(SPIN,2).NE.MOD(NELEC,2)) SET,SPIN=MOD(NELEC,2)
IF (SPIN.EQ.0) THEN; HF; ELSE; RHF; ENDIF}
Procedures may be nested up to a depth of 10. In the following example SCF is a procedure:
PROC CC
SCF
IF (SPIN.EQ.0) THEN
CCSD
ELSE
RCCSD
ENDPROC
Note: Procedure names are substituted only if found in the first field of an input line. Therefore,
they must not be used on one-line IF statements; please use IF / ENDIF structures instead.
If as first statement of a procedure ECHO is specified, the substituted commands of the present
and lower level procedures will be printed. If ECHO is specified in the main input file, all
subsequent procedures are printed.