MOLPRO

8 VARIABLES 46
Numbers:
Logicals:
Strings:
The value is a number or an expression. The general form of value is
expression [,] [unit]
unit is an optional string which can be used to associate a unit to the value.
ANG[STROM], DEGREE, HARTREE are examples. Undefined variables in
expressions are assumed to be zero (and defined to be zero at the same time).
The value can be .TRUE. or .FALSE. (.T. and .F. also work), or a logical
expression. Internally, .TRUE. is stored as 1 and .FALSE. as zero.
The value can either be a string enclosed in quotes or a string variable. See
section 8.3 for more details.
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).