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[skip-CI] Small documentation update

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Paolo Giannozzi 2023-12-01 13:56:08 +01:00
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upflib/README.md
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# Library of pseudopotential code
This directory contains a library of pseudopotential-related code,
This directory contains the "upflib" library of pseudopotential-related code,
extracted from the Quantum ESPRESSO distribution. This library depends only
upon module mp.f90 of UtilXlib and upon a few modules and routines of devXlib;
upon a few LAPACK routines; requires a suitable `../make.inc` file in Makefile.
Other than this, it can be independently compiled.
Currently, it includes
Currently, upflib includes
- basic definitions of the UPF (Unified Pseudopotential File) format
- basic I/O operations on UPF files
- setup of the interpolation tables and of other basic variables
- interpolation of pseudopotentials
- generation of various pseudopotentials matrix elements
- utilities: spherical harmonics and Bessel functions, integration routines
Old UPF specifications can NO LONGER be found here:
http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format
The xml schema for the newer UPF definition can NOT YET be found here:
http://www.quantum-espresso.org/ns/qes/qe_pp-1.0.xsd
The available information on pseudopotential formats can be found here:
https://gitlab.com/QEF/q-e/-/wikis/Developers/Format-of-pp-files
In addition to the `libupf.a` library, executable utilities are produced: