SET

SET

This top-level directive allows the user to enter data directly into the run-time database. The format of the directive is as follows:

SET <string name> [<string type default automatic>] <type data>

The entry for variable is the name of data to be entered into the database. This must be specified; there is no default. The variable , which is optional, allows the user to define a string specifying the type of data in the array . The data type can be explicitly specified as integer, real, double, logical, or string. If no entry for is specified on the directive, its value is inferred from the data type of the first datum. In such a case, floating-point data entered using this directive must include either an exponent or a decimal point, to ensure that the correct default type will be inferred. The correct default type will be inferred for logical values if logical-true values are specified as .true., true, or t, and logical-false values are specified as .false., false, or f. One exception to the automatic detection of the data type is that the data type must be explicitly stated to input integer ranges, unless the first element in the list is an integer that is not a range. For example,

set atomid 1 3:7 21

will be interpreted as a list of integers. However,

set atomid 3:7 21 

will not work since the first element will be interpreted as a string and not an integer. To work around this feature, use instead

set atomid integer 3:7 21

which says to write three through seven, as well as twenty-one.

The SET directive is useful for providing indirection by associating the name of a basis set or geometry with the standard object names (such as “ao basis” or geometry) used by NWChem. The following input file shows an example using the SET directive to direct different tasks to different geometries. The required input lines are as follows:

title "Ar dimer BSSE corrected MP2 interaction energy"   
geometry "Ar+Ar"   
  Ar1 0 0 0   
  Ar2 0 0 2   
end  
geometry "Ar+ghost"   
  Ar1 0 0 0   
  Bq2 0 0 2   
end  
basis   
  Ar1 library aug-cc-pvdz   
  Ar2 library aug-cc-pvdz   
  Bq2 library Ar aug-cc-pvdz   
end  
set geometry "Ar+Ar" task mp2   
scf; vectors atomic; end  
set geometry "Ar+ghost" task mp2 

This input tells the code to perform MP2 energy calculations on an argon dimer in the first task, and then on the argon atom in the presence of the “ghost” basis of the other atom.

The SET directive can also be used as an indirect means of supplying input to a part of the code that does not have a separate input module (e.g., the atomic SCF). Additional examples of applications of this directive can be found in the sample input files, and its usage with basis sets and geometries. Also see database section for an example of how to store an array in the database.