The utility etwrite

No calculations are needed in the utility 'etwrite', it merely writes out the final information in a usable form to several files. This utility reads from the local file 'et_tmp' and writes to the file 'C' because this was the element we selected. This file 'C' is an atomicdata file as required for an ADF create run and can be used without further change. This file also contains information about the final basis and fit set, which can be used to uniquely specify this basis and fit in a publication. The output further consists of local files like 'SSTO.BAS.INP' which is intended as input for Chong's completeness profile utility $ADFBIN/ssto.exe. The result of that program is a datafile which can them be visualized with the gnuplot viewing program using the other output file 'gnu.in.basis' as an example. For the interpretation of the completeness profiles, we refer to Prof. Chong's publications on this subject.

An example of how all these scripts and programs can be combined is to be found in $ADFHOME/examples/ basis_fit_utils/e_make_bas_Kr/run, which should be more or less self-explanatory using the information given here. The directory $ADFHOME/examples/basis_fit_utils also contains other scripts which can be of use in the generation and testing of basis and fit sets.