mirror of
https://github.com/triqs/dft_tools
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65 lines
2.3 KiB
Plaintext
65 lines
2.3 KiB
Plaintext
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Processing tools for PLOs generated by VASP.
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The main purpose of this set of tools is to process raw data
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generated by VASP and to convert data to the TRIQS format. The raw data
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is read from files:
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POSCAR (atomic positions)
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EIGVAL (eignevalues)
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PLOCAR (non-orthogonalized PLOs and Fermi-weights)
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IBZKPT (k-points and tetrahedra)
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An appropriate set of orthogonalized projectors is defined by
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parameters defined in the config file (config-like syntax).
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The config-file allows to define several groups of projectors.
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Structure of PLOtools:
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vaspio.py: reading of VASP-generated files
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vaspio.py:
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All VASP data are represented by objects which contain data read
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from corresponding files. These objects will subsequently be used to
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handle the data and convert it into a more functional internal representation.
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Functions
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read_lines(filename): generator yielding lines from a file <filename>
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Classes:
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Plocar: raw PLO data from PLOCAR file;
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the data itself is read using an auxiliary C-routine 'read_plocar'
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Poscar: structure data from POSCAR file
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Kpoints: k-point data from IBZKPT file
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note that k-point data is also contained in EIGENVAL file;
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the two k-point sets will be checked for consistency.
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Eigenval: Kohn-Sham eigenvalues as well as k-points with weights
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Symmcar: symmetry operations stored by VASP into SYMMCAR file
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ploortho.py (or projectors.py)
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Set of routines for processing projectors. The functionality includes:
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-- selecting a proper subset of non-orthogonalized projectors from the raw VASP input
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-- transforming and orthogonalizing projectors
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-- calculating DFT density matrix and local Hamiltonian
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General design:
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Input data: conf_pars (output of 'parse_input()'), VASP file descriptors (Eigenval, Plocar, etc.)
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* A projector for a given k-point is described by class 'Projector'
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PLOs project on a set or orbitals and a set of ions.
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* Projector set is a container of 'Projector' objects.
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Out of optimization purposes the projectors are stored in a multi-dimensional
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array. A view in terms of Projector objects is, however, possible.
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