libint: library to evaluate molecular integrals
Contents
Overview of package
Package: | libint |
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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
- -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)
Version | Module tags | CPU optimized for | GPU ready? |
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2.6.0 | libint/2.6.0 | ivybridge | Y |