Input
The (ascii) input for cntrs is keyword oriented. The order of keywords in input is relevant for cntrs.
Scan
scan scanvalues END
With the scan key you read in values for which contours are to be generated for the items that are specified subsequently in input. Up to a maximum number of 20 scan values can be supplied. scan may occur any number of times in input. Each occurrence resets the scan values for the subsequent items. The initial values, which apply until the first occurrence, if at all, of scan are the eleven values 0, ±2e-2, ±5e-2, ±1e-1, ±2e-1, ±5e-1.
Dash
DASH length
contours corresponding to positive scan values are plotted as solid lines, the zero-contour is plotted by a dash-dot-dash line, and negative contours are dash-lines.
The dash key defines the length of a dash. Default: 0.2 bohr. dash may occur any number of times in input, each occurrence resets the dash-length for the items that follow.
Items to be plotted
The remaining part of input has the format:
FILE filename
item {factor}
item {factor}
...
FILE filename
item {factor}
...
(etc.)
END INPUT
Each FILE key requires the name of a file. This file must not yet exist and will be created by cntrs as an ascii file on which to write plot data. All 'items' until the next occurrence of dash will be combined into one quantity for the contours of which the plot data are generated.
Each item must be of the form Section%Variable and must in this way correspond to one of the variables on TAPE41 (case-sensitive!), see the description in the chapter about densf.. All items that belong to one file will be added up, each one multiplied by its factor (default: 1.0), to the quantity to be plotted. In this way you can generate contours for instance of density differences or a summation of densities.
Memory usage
The default value for the maximum amount of memory that can be used by the program to perform the required computations is chosen and defined at the installation of the whole package and is identical to the value for the main programs (adf, band). As for these programs, the actual value can be adjusted for any particular run with certain keywords, in exactly the same way as for adf and band.
Apart from the maximum total amount of memory you can also adjust some related technical parameters. These should only affect efficiency issues and in general you should not adjust them.
For the total amount of memory in Mbytes:
maxmemoryusage n
The default is defined by the installation. The maxmemoryusage value will have been chosen specifically by the user/installer to accommodate his machine(s).
Input control of memory usage is applicable only if dynamical memory allocation has been turned on in the installation (which is the default, but you may have adjusted that).
