Column to |
Column |
Column |
Column & |
Column & to & |
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|
DVR weight |
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to
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Repeat columns
for all vectors in the block |
This table explains the column structure of the <time>orbs.dat output files of the main or analysis program in the case of Block-Davidson relaxations. are the spatial coordinates,
is the one-body potential,
is the density in natural orbitals, and
to
are the natural orbitals. Please note, that some of the quantities are complex numbers which then are output decomposed in their real and imaginary parts in two columns (as specified by the column numbers).
Importantly, the dots imply that the columns to are repeated for all the wavefunctions in the block Davidson computation.
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