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set -x ls -l #Doublets for Z in 8 9 do (for n in 4 # 5 6 7 do (for ED in E1 # even directories do (for OD in O1 # odd directories do (for E in 2D 2P 2S # Even terms do (for EE in 1 # Even eigenvalues do (for O in 2D 2P # Odd terms do (for OE in 1 # Odd eigenvalues do (echo rm ?.? ?.?.ls; test -f ./${E}${EE}.${O}o${OE}.${Z}-${n}.ls && break; test -f ../${OD}/${O}o${OE}.${Z}_${n}.l || break; test -f ../${ED}/${E}${EE}.${Z}_${n}.l || break; test -f ../${OD}/${OD}.${Z}_${n}.w || break; test -f ../${ED}/${ED}.${Z}_${n}.w || break; cp ../${OD}/${OD}.${Z}_${n}.w O.w cp ../${ED}/${E}${EE}.${Z}_${n}.l E.l; cp ../files_c/${E}${n}.c E.c; cp ../${ED}/${ED}.${Z}_${n}.w E.w cp ../${OD}/${O}o${OE}.${Z}_${n}.l O.l; cp ../files_c/${O}o${n}.c O.c; ${ATSP}/bin/biotr <in mv E.O.ls ${E}${EE}.${O}o${OE}.${Z}-${n}.ls;) done;) done;) done;) done;) done;) done;) done;) done rm ?.? fort* ls -l
The input file, in, used in the script shows the expected input:
(georgio@hf7)195% cat sh_in E # initial state O # final state n # question about full printout: used for debugging n # non relativistic calculations c # input from CI calculations E1 # requested LS transition
A table of the LS convergence is an important indicator for the accuracy of the computational model. Full sets of LS accuracy tables for N-like atoms for the model described above can be found at
www.vuse.vanderbilt.edu/~cff/mchf_collection