MOLPRO

8 VARIABLES 57
Note: Setting the variables NELEC, SPIN, or SYMMETRY, has the same effect giving these on
a gobal WF directive. If the global WF directive is given after the variable definition, the values
of the variables are replaced by the values given on the WF directive. Vice versa, if a variable
definition follows a gobal WF directive, the new value of the variable is used in the following.
Note that WF input cards in command blocks have preference over global WF directives or input
variables.
8.9 Displaying variables
Variables or the results of expressions can be displayed in the output using SHOW and TABLE.
8.9.1 The SHOW command
The general form of the SHOW command is as follows:
SHOW[ncol,format],expression
where expression can be an expression or variable, ncol is the number of values printed per line
(default 6), and format is a format (default 6F15.8). This can be used to print vectors in matrix
form. The specification of ncol and format is optional. Assume that E is a vector:
SHOW,E
SHOW[n],E
prints E using defaults.
prints E with n elements per line; (if n>6, more than one line is needed, but
in any case a new line is started after n elements).
SHOW[n,10f10.4],E prints E in the format given, with newline forced after n elements.
Note that the total length of the format should not exceed 100 characters (a left margin of 30
characters is always needed).
A wild card format can be used to show several variables more easily:
SHOW,qm*,dm*
shows all variables whose names begin with QM and DM. Note that no letters must appear after
the *, i.e., the wild card format is less general than in UNIX commands.
See the TABLE command for another possibility to tabulate results.
8.10 Clearing variables
Variables can be deleted using
CLEAR,name1, name2, . . .
Wild cards can be used as in SHOW, e.g.,
CLEAR,ENERG*
clears all variables whose names begin with ENERG. All variables can be cleared using
CLEARALL
The length of vectors can be truncated simply by redefining the length specifier: #R=2 truncates
the array R to length 2. Higher elements are no longer available (but could be redefined). Setting
#R=0 is equivalent to the command CLEAR,R.