11.1 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,...

Specify a heading for each column. By default, the names of the variables are used as headings.

FORMAT,format

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.

FTYP,typ1, typ2, typ3, ...

Simplified form to modify the format. This gives the type (A, F, or D) for each column (sensible defaults are normally used).

DIGITS,dig1, dig2, dig3, ...

Give the number of digits after the decimal points to be printed for each column (sensible defaults are normally used).

SAVE,file,status

Specify a file on which the table will be written. If status is NEW, the file is rewound, otherwise it is appended.

TITLE,title

Specify one line of a title (several TITLE cards may follow each other). Note that titles are only displayed in the SAVE file, if the SAVE command is given before the TITLE card.

SORT,col1,col2,...

Sort rows according to increasing values of the given columns. The columns are sorted in the order they are specified.

PRINT,key1,key2,...

Specify print options (TABLE, HEADING, TITLE, WARNING, FORMAT, SORT). The default is print for the first three, and noprint for the last three.

NOPRINT,key1,key2,...

Disable print for given keys.

NOPUNCH

Don't write data to the punch file (data are written by default).

RANGE,start,end

Specify start and end indices of the variables to be printed.

STATISTICS

Print also linear regression and quadratic fits of the data columns.