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40 lines
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ReStructuredText
40 lines
1.9 KiB
ReStructuredText
.. sec_vaspio
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VASP input-output
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#################
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The following VASP files are used by PLOtools:
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* PROJCAR, LOCPROJ: raw projectors generated by VASP-PLO interface (VASP version >= 5.4.1)
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* EIGENVAL: Kohn-Sham eigenvalues as well as `k`-points with weights and Fermi weights
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* IBZKPT: `k`-point data (:math:`\Gamma`)
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* POSCAR: crystal structure data
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Starting from version 5.4.1 VASP now supports an official output of various types of
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projectors that are requested in INCAR by specifying a set of sites, orbitals and types
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of projectors. The calculated projectors are output into files **PROJCAR** and **LOCPROJ**.
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The difference between these two files is that **LOCPROJ** contains raw matrices without
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any reference to sites/orbitals, while **PROJCAR** is more detailed on that.
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In particular, the information that can be obtained for each projector from **PROJCAR** is the following:
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* site (and species) index
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* for each `k`-point and band: a set of complex numbers for labeled orbitals
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At the same time, **LOCPROJ** contains the total number of projectors (as well as the
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number of `k`-points, bands, and spin channels) in the first line,
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which can be used to allocate the arrays before parsing.
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To enhance the performance of the parser, it is implemented in plain C. The idea is
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that the python part of the parser first reads the first line of **LOCPROJ** and
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then calls the C-routine with necessary parameters to parse **PROJCAR**.
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The projectors are read in and stored in class `Plocar`. Two major data structures are stored:
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* complex array `plo = nd.array((nproj, nspin, nk, nband))`
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* list of projector descriptors `proj_params` containing the information on
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the character of projectors
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When a ProjectorShell is initialized it copies a subset of projectors corresponding
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to selected sites/orbitals. This can be done by looping all shell sites/orbitals and
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searching for the corresponding projector using the descriptor list `proj_params`.
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