MOLPRO

6 PROGRAM CONTROL 32
6.5 Allocating dynamic memory (MEMORY)
MEMORY,n,scale;
Sets the limit on dynamic memory to n floating point words. If scale is given as K, n is multiplied
by 1000; if scale is M, n is multiplied by 1 000 000.
Note: The MEMORY card must precede all FILE cards!
Examples:
MEMORY,90000
MEMORY,500,K
MEMORY,2,M
allocates 90 000 words of memory
allocates 500 000 words of memory
allocates 2 000 000 words of memory
6.6 DO loops (DO/ENDDO)
DO loops can be constructed using the DO and ENDDO commands. The general format of the DO
command is similar to Fortran:
DO variable=start, end [[,]increment] [[,]unit]
where start, end, increment may be expressions or variables. The default for increment is 1. In
contrast to Fortran, these variables can be modified within the loop (to be used with care!). For
instance:
DR=0.2
DO R=1.0,6.0,DR,ANG
IF (R.EQ.2) DR=0.5
IF (R.EQ.3) DR=1.0
....
ENDDO
performs the loop for the following values of R: 1.0, 1.2, 1.4, 1.6, 1.8, 2.0,
2.5, 3.0, 4.0, 5.0, 6.0 Ångstrøm. The same could be achieved as follows:
RVEC=[1.0,1.2,1.4,1.6,1.8,2.0,2.5,3.0,4.0,5.0,6.0] ANG
DO I=1,#RVEC
R=RVEC(I)
....
ENDDO
Up to 20 DO loops may be nested. Each DO must end with its own ENDDO.
Jumps into DO loops are possible if the DO variables are known. This can be useful in restarts,
since it allows to continue an interrupted calculation without changing the input (all variables
are recovered in a restart).