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The new projector input requires a different approach of selecting the projectors for each shell. Specifically, for each site/orbital index defined for a given shell one has to look for the corresponding input projector (from PROJCAR). Also, small fixes were required to make 'ferw' array index order consistent with what is expected in ProjectorShell. This order might eventually be modified. |
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.. | ||
examples/simple | ||
test | ||
.gitignore | ||
elstruct.py | ||
inpconf.py | ||
main.py | ||
plotools.py | ||
vaspio.py |