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Committer:
Nick Papior
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Date:
2018-06-28 08:34:47 UTC
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mfrom:
(706.1.4 trunk-kpoint-dos)
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Revision ID:
nickpapior@gmail.com-20180628083447-4i4zgqkqu8v2jcam
Merged new DOS flags
Now LDOS and PDOS may use a single DOS.kgrid specification
which enables simpler input options and more streamlined ways of
handling this.
Enabled an LDOS kgrid instead of the SCF one
This enables one to fine-tune the LDOS calculation
although it should be less sensitive to k-points it may be useful.
1) All kpoints_* are renamed to kpoint_* for clarity.
2) The LDOS and PDOS k-points are defaulted to the DOS k-points
and thus have a common reference. This means that one can specify:
DOS.kgrid.Cutoff
which will act as k-grid for LDOS and PDOS calculations.
3) reset_kpoint* routines have been added which cleans the memory
upon siesta exit.
4) Changed local_DOS.F to local_DOS.F90
Also enabled LDOS and PDOS energy specification with respect to EF. I.e. now
users may select the energy-range with respect to the Fermi-level.