MOLPRO

9 TABLES AND PLOTTING 58
8.11 Reading variables from an external file
Variables can be read from an external file using
READVAR, filename, [option]
Such files can be save, for instance by the geometry optimization program, and reused later to
recover a certain optimized geometry. The format of the input in filename is the same as for
ordinary input.
If option=NOINDEX|IGNOREINDEX is given then variable indices are ignored and only the
last value read is saved (without index). This can be useful if for example a file saved with
SAVEACT in a geometry optimization is read, and it is intended to continue with the variables
that were saved last.
9 TABLES AND PLOTTING
9.1 Tables
Variables can be printed in Table form using the command
TABLE,var1,var2,. . .
The values of each variable are printed in one column, so all variables used must be defined
for the same range, and corresponding elements should belong together. For example, if in a
calculation one has stored R(i), THETA(i), ECI(i) for each geometry i, one can print
these data simply using
TABLE, R, THETA, ECI
By default, the number of rows equals the number of elements of the first variable. This can be
changed, however, using the RANGE subcommand.
The first ten columns of a table may contain string variables. For instance,
hf;etot(1)=energy;method(1)=program;cpu(1)=cpustep
ccsd;etot(2)=energy;method(2)=program;cpu(2)=cpustep
qci;etot(3)=energy;method(3)=program;cpu(3)=cpustep
table,method,etot,cpu
prints a table with the SCF, CCSD, and QCI results in the first, second, and third row, respectively.
For other use of string variables and tables see, e.g. the examples h2o tab.com and
oh macros.com
The apparence of the table may be modified using the following commands, which may be given
(in any order) directly after the the TABLE card:
HEADING,head1, head2,. . .
FORMAT,format
Specify a heading for each column. By default, the names of
the variables are used as headings.
Specify a format for each row in fortran style. format must
be enclosed by quotes. Normally, the program determines automatically
an appropriate format, which depends on the type
and size of the printed data.