1.1 KiB
Library of pseudopotential code
This directory contains a library of pseudopotential-related code,
extracted from the Quantum ESPRESSO distribution. This library is
almost stand-alone, except for the usage of FoX modules and routines,
for some calls to LAPACK routines, and for the need to include a
suitable ../make.inc file in Makefile. Other than this, it can be
independently compiled.
Currently, it includes basic definitions of the UPF (Unified Pseudopotential File) format and I/O operations on them. UPF specifications are here: http://www.quantum-espresso.org/pseudopotentials/unified-pseudopotential-format
In addition to the libupf.a library, two executable utilities are produced:
-
upfconv.x, converting pseudopotentials in other formats into UPF: seeupfconv.x -hfor more -
virtual_v2.x, courtesy Jingyang Wang (jw598@cornell.edu), generates an averaged pseudopotential suitable for Virtual Crystal Approximation
A python script fixfile.py is also present, to remove undesired &
characters from UPF files that hinder their parsing by xml tools.