From 064d4eee558d0cc1bc43c24655af835a89c57626 Mon Sep 17 00:00:00 2001 From: Patrick Seewald Date: Mon, 3 Jun 2019 15:19:04 +0200 Subject: [PATCH] Update README.md --- README.md | 17 ++++++++++++----- 1 file changed, 12 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 728a240..3e12dd6 100644 --- a/README.md +++ b/README.md @@ -2,17 +2,24 @@ Provides tarballs of CP2K-configured libint releases for different maximum angular momenta. The latest release can be downloaded [here](https://github.com/cp2k/libint-cp2k/releases/latest). +## Choosing an appropriate libint version + The provided libint tarballs are named `libint--cp2k-lmax-` -with `` the corresponding libint version and `` the maximum supported angular momentum quantum number. +with `` the corresponding libint version and `` the maximum supported angular momentum (e.g. the `...-lmax-4` library providing support for up to g-type functions). Note that choosing higher values for `lmax` will increase build time and library size. + +More specifically, a libint version with max. angular momentum `lmax` has support for the following types of basis functions: +* orbital basis functions with angular momentum up to `lmax` for integrals and `lmax - 1` for derivatives (4-center ERIs) +* auxiliary (RI) basis functions with angular momentum up to `lmax + 2` for integrals and `lmax + 1` for derivatives (3- and 2-center ERIs). + +The specific configuration options of a libint tarball can be found in the `compiler.config` file. If you need a different libint configuration for CP2K, please let us know by submitting an issue with the exact `configure` options. -The specific configuration options of a libint tarball can be found in the `compiler.config` file. +## Build instructions For further information on how to build libint, refer to [libint wiki: compiling libint library](https://github.com/evaleev/libint/wiki#compiling-libint-library). -CP2K requires that libint is built with **Fortran bindings**. -If you need a different libint configuration for CP2K, please let us know by submitting an issue with the exact configuration option. +**Important:** CP2K requires that libint is built with *Fortran bindings*. -## Internal: Build Setup +## Internal: Build Setup (CI) The following instructions are about our internal setup to automatically generate the provided libint2 source tarballs.