libint: library to evaluate molecular integrals

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: libint
Description: library to evaluate molecular integrals
For more information: http://libint.valeyev.net/
Categories:
License: OpenSource (GPL3)

General usage information

Libint is a library for the evaluation of molecular integrals of many-body operators over Gaussian functions.

The following environmental variables have been defined:

  • \$LIBINT_ROOT has been set to the root of the libint installation
  • \$LIBINT_LIBDIR points to the directory containing the libraries
  • \$LIBINT_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\$LIBINT_INCDIR
and the following flags to your link command (e.g. LDFLAGS in your Makefile):
  • -L\$LIBINT_LIBDIR -Wl,-rpath,\$LIBINT_LIBDIR

Available versions of the package libint, by cluster

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

Available versions of libint on the Deepthought2 cluster (RHEL8)

Available versions of libint on the Deepthought2 cluster (RHEL8)
Version Module tags CPU(s) optimized for GPU ready?
2.6.0 libint/2.6.0 ivybridge Y

Available versions of libint on the Juggernaut cluster

Available versions of libint on the Juggernaut cluster
Version Module tags CPU(s) optimized for GPU ready?
2.6.0 libint/2.6.0 x86_64 Y
2.6.0 libint/2.6.0 skylake_avx512, x86_64, zen Y

Available versions of libint on the Deepthought2 cluster (RHEL6) [DEPRECATED]

Available versions of libint on the Deepthought2 cluster (RHEL6) [DEPRECATED]
Version Module tags CPU(s) optimized for GPU ready?
2.4.2
  • 2.4.2
  • (a.k.a libint/2.4.2/gnu/6.1.0/nosimd/openmp)
  • (a.k.a libint/gnu/6.1.0/nosimd/openmp/2.4.2)
ivybridge N
1.1.6
  • 1.1.6
  • (a.k.a libint/1.1.6/gnu/6.1.0/avx/openmp)
  • (a.k.a libint/gnu/6.1.0/avx/openmp/1.1.6)
ivybridge N