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libint-2.0.3-stable.tgz (8.3 MB)
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| Name | Modified | Size | Downloads / Week |
|---|---|---|---|
| Parent folder | |||
| libint-2.0.3-stable.tgz | 2013-05-15 | 8.3 MB | |
| README | 2013-05-15 | 2.0 kB | |
| libint-2.0.0-stable-gamess+mpqc.tgz | 2012-04-21 | 7.7 MB | |
| Totals: 3 Items | 16.1 MB | 0 | |
This directory includes a generated library for use with the most recent (trunk) copy of mpqc package (http://www.mpqc.org/) and the GAMESS program (http://www.msg.ameslab.gov/gamess/). 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' --with-cartgauss-ordering=gamess
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> --with-integrallibint2-normconv=exact, where <libint2_prefix> is the prefix under which libint2 was installed.
For more details how to compile the developmental version of GAMESS with the support for the GAMESS+MPQC interface, please refer to the documentation in the GAMESS repository.
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.