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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