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I'll be uploading new and old software on this page. That may take some time to complete, so please be patient - or write me if you have some specific interest. No warranty whatsoever.

License

Copyright (C) 2005-2016 Guido Fratesi

These files are distributed under the terms of the

GNU General Public License. See the file `License'

or http://www.gnu.org/copyleft/gpl.txt .

Scripts and small codes for electronic structure analysis

Related to Quantum-ESPRESSO

• • Edits of PP/src/sumpdos.f90 to read k-resolved DOS files (v 5.3.0) (v 5.2.1) (in the official release since v 5.4.0)

  • Coding of PP/src/molecularpdos.f90 and of the example to get molecule-projected bands (v 5.3.0) (in the official release since v 5.4.0), see this article for documentation.

  • MolecularNEXAFS: a code to collect and analyze the NEXAFS spectrum for a molecule containing several inequivalent atoms of the same atomic number (download).

Related to SIESTA

Related to XCrySDen

• • XYZmanipulate : a program to be used interactively to apply various operations to a set of points / atomic coordinates (source file and examples)

  • combine_xsf_datagrid : a bash script to perform weighted sums of xsf files with datagrids (download script)

  • grid2isosurf : a program to extract the height of an isosurface from an xsf file. I typically use this for simulated STM images at constant current (source file and example; notes)