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relabel

Because the electron labels must match exactly (UPPERCASE and lowercase as well as blank fields) it may be necessary to change the electron label. This routine lists the labels of all electrons found in wfn.inp and selectively allows the user to change the labels before the radial function is written to a file. After each label is printed, the user may respond in three ways:
d Radial function is not copied (deleted)
(Blank) No change in the label, radial function copied to wfn.out
AAA Change label to AAA, then copy to wfn.out

This routine may also be used to eliminate some radial functions from the file. All .w files can always be concatenated.



2001-10-11