Object names as arguments
Often the argument value will be the name of a ChemShell
data object, of
Matrix
Zmatrix
Fragment
or Field
type. The string provided is a character tag, which will usually correspond to
the name of the file containing the data in the current directory, unless a
declaration for the object in question is in force, in which case the object
will be read from and/or written to memory.
Example
As an example consider the eandg command, which
takes a fragment object as input, and produces two matrix objects containing
the energy and gradient as results.
#
eandg theory=mndo coords=c energy=e gradient=g
puts stdout "E(mndo) = [ get_matrix_element matrix=e \
indices= {0 0} format=%20.12f ] "
print_matrix matrix=g
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