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8.2 Indexed variables

Variables can be indexed, but only one-dimensional indexing is available. Indexed variables can be defined either individually, e.g.

R(1)=1.0 ANG
R(2)=1.2 ANG
R(3)=1.3 ANG

or as a vector of values enclosed by square brackets:

R=[1.0,1.1,1.2] ANG

Subranges can also be defined, e.g.

R(1)=1.0 ANG
R(2:3)=[1.1,1.2] ANG

leads to the same result as the above two forms.

The type of each element depends on the type of the assigned value, and it is possible to mix types in one variable. Example:

geometry={he}
hf
result=[program,energy,status.gt.0]

yields:

RESULT(1)      =    HF-SCF
RESULT(2)      =        -2.85516048  AU
RESULT(3)      =    TRUE

In this example the variables PROGRAM, ENERGY, and STATUS are system variables, which are set by the program (see section 8.4).



molpro@molpro.net 2017-12-13