PEXSI: electronic structure calculation based on Kohn-Sham density functional theory

Contents

  1. Overview of package
  2. Overview of package
    1. General usage
  3. Availability of package by cluster

Overview of package

General information about package
Package: PEXSI
Description: electronic structure calculation based on Kohn-Sham density functional theory
For more information: https://pexsi.readthedocs.io/en/latest/introduction.html
Categories:
License: Unknown ((c) Univ of Minnesota, 2001)

General usage information

The Pole EXpansion and Selected Inversion (PEXSI) method is a fast method for electronic structure calculation based on Kohn-Sham density functional theory. It efficiently evaluates certain selected elements of matrix functions, e.g., the Fermi-Dirac function of the KS Hamiltonian, which yields a density matrix. It can be used as an alternative to diagonalization methods for obtaining the density, energy and forces in electronic structure calculations.

In case you need to link against this library in your code, the following environmental variables have been defined:

  • \$PEXSI_ROOT has been set to the root of the pexsi installation
  • \$PEXSI_LIBDIR points to the directory containing the libraries
  • \$PEXSI_INCDIR points to the directory containing the header files

You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):

  • -I\$PEXSI_INCDIR
and the following flags to your link command (e.g. LDFLAGS in your Makefile):
  • -L\$PEXSI_LIBDIR -Wl,-rpath,\$PEXSI_LIBDIR

Available versions of the package PEXSI, by cluster

This section lists the available versions of the package PEXSIon the different clusters.

Available versions of PEXSI on the Deepthought2 cluster (RHEL8)

Available versions of PEXSI on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
0.10.2 pexsi/0.10.2 ivybridge Y

Available versions of PEXSI on the Juggernaut cluster

Available versions of PEXSI on the Juggernaut cluster
Version Module tags CPU(s) optimized for GPU ready?
0.10.2 pexsi/0.10.2 skylake_avx512, x86_64, zen Y