manual   quickstart   instguide   update   basis

Next: 9.2 Plotting Up: 9 TABLES AND PLOTTING Previous: 9 TABLES AND PLOTTING   Contents   Index   PDF


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,...
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).
TYPE
Specify a data format for the table. The default is TEXT which gives a plain text file. Other possibilities are CSV (comma-separated fields suitable for a spreadsheet), LATEX (a LATEX table environment), MATHEMATICA (Mathematica code that assigns the table to an array), MATLAB (Matlab code that assigns the table to an array), MAPLE (Maple code that assigns the table to an array), HTML (an HTML TABLE construction), and XML (an XML document containing a tree representing the table. The actual format is XHTML).
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. If file has a suffix that is one of txt, csv, tex, m, mpl, html, xml, and a TYPE command is not specified, then the type will be set to that which is conventionally appropriate for the suffix. If file is omitted, then a file name is automatically generated, with the form input.table$n$.ext: input is the basename of the input file (or molpro if running from standard input); $n$ is a sequence number that is incremented by one each time a table is produced; ext is a suffix appropriate to the file format, eg txt, html, etc.
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, upper and lower bounding lines, and quadratic fits of the data columns. The slopes and intercepts of these lines are saved in the Molpro variables
REGRESSION_SLOPE, REGRESSION_INTERCEPT,
LOWERBOUNDMIN_SLOPE, LOWERBOUNDMIN_INTERCEPT,
UPPERBOUNDMIN_SLOPE, UPPERBOUNDMIN_INTERCEPT,
LOWERBOUNDMAX_SLOPE, LOWERBOUNDMAX_INTERCEPT,
UPPERBOUNDMAX_SLOPE, UPPERBOUNDMAX_INTERCEPT.



Next: 9.2 Plotting Up: 9 TABLES AND PLOTTING Previous: 9 TABLES AND PLOTTING   Contents   Index   PDF

manual   quickstart   instguide   update   basis

molpro@molpro.net 2017-12-15