Libpspio

Libpspio is a pseudopotentials I/O library for Density-Functional Theory (DFT) calculations. It can both read and write pseudopotential data, which makes it suitable for use with pseudopotential generators and electronic structure codes.

Purpose of Module

The main objective of Libpspio is to let any DFT code access or produce pseudopotential information without having to care about file formats. Libpspio is a valuable alternative to most error-prone homemade implementations and is helpful in improving file format specifications.

Software Technical Information

Language
Libpspio is written in C, with bindings in Fortran 2003.
Documentation Tool
Doxygen,Sphinx,ReStructuredText
Application Documentation
Provide a link to any documentation
Application Documentation
The ESL wiki
Licence
GNU Lesser GPL

Installation

A release can be download from This link Current installation and testing are done with gcc compiler. GNU Scientific Library (GSL, version>1.15) and Check (a unit test framework for C, version>0.94) is required for installation and testing.

Here are the commands for installation:

$ tar xfvz libpspio-0.0.0.tar.gz
$ ./configure
$ make

Note

We provide also the possibility to build modules with Autotools. This is a useful document.

Testing

Libpspio contains several unit tests that can be used to check the compilation and to perform regression testing. These tests can be executed by doing:

$ make check

Source Code

The source code is available from the E-CAM Gitlab under the pspio project. The Libpspio directory can be found here.