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libint: library to evaluate molecular integrals

Overview of package

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

General Usage

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 by cluster

This section lists the available versions of the package libinton the UMD HPC clusters.

Versions available on the Zaratan cluster

Version Module tags CPU(s) optimized for GPU ready?
2.6.0 2.6.0 icelake, x86_64, zen, zen2 Yes