9.1 FILE

The FILE directive is used to open permanent files, which can be used for later restarts. The syntax in MOLPRO94 and later versions is

FILE,file,name,[status]

file is the logical MOLPRO file number (1-9). name is the file name (will be converted to lower case). status can be one of the following:

UNKNOWN

A permanent file is opened. If it exists, it is automatically restarted. This is the default.

OLD

Same effect as UNKNOWN. No error occurs if the file does not exist.

NEW

A permanent file is opened. If it already exists, it is erased and not restarted.

ERASE

Same effect as NEW.

SCRATCH

A temporary file is opened. If it already exists, it is erased and not restarted. After the job has finished, the file is no longer existent.

DELETE

Same effect as SCRATCH.

Note that RESTART is now the default for all permanent files. All temporary files are usually allocated automatically where needed. I/O buffers are allocated at the top of the dynamic memory, and the available memory decreases by the size of the buffers. The MEMORY card must therefore be presented before the first FILE card!

Examples:

FILE,1,H2O.INT

allocates permanent file 1 with name H2O.INT. Previous information on the file is recovered.

FILE,2,H2O.WFU,NEW

allocates permanent file 2 with name H2O.WFU. All previous information on the file is erased.

Note that filenames are converted to lower case on unix machines.