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Committer:
Nick Papior
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Date:
2016-03-05 09:36:56 UTC
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Revision ID:
nickpapior@gmail.com-20160305093656-372mcnjz7p2i1v92
Automatic reading of #atoms, and species without denoting count
- The NumberOfSpecies flag is now not needed any more.
This reflects an easier usage as it first reads the lines
in the ChemicalSpeciesLabel block and counts the number
of species from this block.
A small bug has also been fixed in that the first
number is now correctly inserted in the slot
that it intents.
The NumberOfSpecies flag still has precedence in case
you want a reduced number of elements.
+manual
- The NumberOfAtoms is now not needed any more.
Similar to the NumberOfSpecies flag we now count the
number of atoms from the block by default.
The NumberOfAtoms flag still has precedence in case
you want a reduced number of atoms.
+manual
- Output of chemical species is now more concise and aligned.
This is just a visual change.
modified:
Docs/siesta.tex
Src/chemical.f
Src/coor.F