MOLSCAT User's Manual

7. Array dimensioning

The main program for MOLSCAT declares one large array, X, which is held in COMMON/MEMORY/. DRIVER and other routines then partition up the X array according to the size of the scattering problem being tackled. Thus, very few of the arrays used internally by MOLSCAT are explicitly dimensioned, and it is seldom necessary for users to concern themselves with array dimensioning. If MOLSCAT finds that the X array is not big enough, it will (in most cases) print an error message and exit tidily; it is then necessary to re-run the program with a larger X array declared in the main program. Note that the error message specifies the storage required for the current allocation; additional storage may be needed for subsequent allocations.

There are a few exceptions to this, concerning arrays which are either input as data or are in COMMON, and thus cannot be flexibly dimensioned. Restrictions arising from the dimensions of these arrays have been described in this manual.

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