MOLPRO

7 FILE HANDLING 43
7 FILE HANDLING
7.1 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
OLD
NEW
ERASE
SCRATCH
DELETE
A permanent file is opened. If it exists, it is automatically restarted.
This is the default.
Same effect as UNKNOWN. No error occurs if the file does not exist.
A permanent file is opened. If it already exists, it is erased and not
restarted.
Same effect as NEW.
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.
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.
7.2 DELETE
DELETE,file1, file2, . . .
Deletes the specified files. file refers to the logical MOLPRO file numbers as specified on the
FILE card.
7.3 ERASE
ERASE,file1, file2, . . .
Erases the specified files. file refers to the logical MOLPRO file numbers as specified on the
FILE card.