SCINE - Integral Evaluator

Introduction

This repository contains integral evaluation routines, relying on the Libint library by Ed Valeev. The functionality includes:

• Born--Oppenheimer (BO) and pre-BO one- and two-body integrals.
• Storing of one-body integrals in memory.
• Storing of two-body integrals in memory.
• Direct Fock matrix evaluation routines for BO and pre-BO.
• Cauchy--Schwartz screening for the BO contribution to the Fock matrix.
• First derivatives of one- and two-body integrals.

License and Copyright Information

For license and copyright information, see the file LICENSE.txt in this directory.

Installation and Usage

As a user of one of the SCINE modules (such as Kiwi), you do not need to set up the Integral Evaluator yourself. Instead, this is done as part of the installation process of the respective SCINE module. Therefore, the following instructions are only necessary for developers of SCINE, or those interfacing this library directly.

Dependencies

Required software, minimum required versions in brackets, for this SCINE project are:

• A C++ compiler supporting the C++17 standard (at the moment only GCC is supported)
• Libint 2.7.2 (other versions are not tested) [Will be automatically downloaded if not found]
• CMake (3.9)
• Boost (1.65.0)
• Eigen3 (3.3.2)

Installation

In order to compile this as a SCINE developer, execute the following commands:

git submodule init
git submodule update
mkdir build
cd build
cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_PREFIX=../inst ..
make -j 4
make test
make install

Known Issues

Intel compilers do not work due to libint at the moment.

Support and Contact

In case you should encounter problems or bugs, please write a short message to scine@phys.chem.ethz.ch.

Third-Party Libraries Used

SCINE IntegralEvaluator makes use of the following third-party libraries:

• Boost
• Eigen
• Google Test
• yaml-cpp
• libint