libint Files

This directory includes a generated library for use with the most recent (trunk) copy of mpqc package (http://www.mpqc.org/). It supports computation of standard electron repulsion integrals and F12 integrals over Gaussians up to l=7 (k-functions). This library instance was generated with the libint compiler configured with the following command:

./configure '--with-cxx=clang++ -std=c++0x' '--with-cxx-optflags=-O2' '--with-incdirs=-I/Users/evaleev/Development/boost/install/include -I/opt/local/include' '--with-libdirs=-L/opt/local/lib' '--enable-eri=0' '--with-max-am=7' '--with-opt-am=4' '--disable-unrolling' '--enable-generic-code' '--enable-contracted-ints'

To compile and install the library:
1. tar -xvzf libint-2.0.3-stable.tgz
2a. cd libint-2.0.3-stable
2b. run 'configure --help' to see the list of command-line options; the most/only important are:
    * --prefix
    * --with-cxx
    * --with-cxx-optflags
2c. ./configure <various options>
3. make
3a. (optional: validation) make check
4. make install
4a. (optional: install manual) make install-pdf
5. when configuring mpqc, use the following option:
    * --with-libint2=<libint2_prefix>, where <libint2_prefix> is the prefix under which libint2 was installed.



Platform-specific notes:
1. Any standard compliant C++ compiler can be used to compile this library. It has been tested with g++, Intel C++ compiler, and clang++.
2. Generally there is no particular reason to set optimization level for the C++ compiler too high because the library source is already highly optimized. Right now I recommend using optimization level of -O1. With some compilers, such as Intel, using optimization levels greater than -O1 will make compilation last too long to be practical.