gammcor-integrals

Authors: Marcin Modrzejewski, Michał Hapka

Molecular integrals library for the Gammcor code of Pernal et al.:

• Cholesky decomposition of Coulomb integrals,
• AO->MO transformation,
• interfaces for converting AO indices between Gammcor and external programs.

The build script of gammcor-cholesky generates static library cholesky.a, which should be linked to Gammcor's main binary file.

Installation

1. Clone the repository

git clone git@github.com:modrzejewski/gammcor-integrals.git

2. Compile static library file

The compilation is done by running Build.py followed by two arguments:

• -np The number of concurrent processes used during compilation. Parallelization saves lots of build time if automatically generated ERI subroutines are compiled.
• CompilerFlags Name of the compiler and linker commands set. There are ready to use predefined sets in ./src/CompilerFlags/. Just pick one of the subdirectory names, e.g., ifort-gammcor. User can create new subdirectories with custom params.

3. Example: build using Intel and four concurrent compilation processes

cd <repository_name>
./Build.py -np 4 ifort-gammcor

The build script generates static library file ./lib/cholesky.a. This file should be linked with the main gammcor program. Fortran header files (.mod) are stored in ./include. The mod files directory should be added to the include path of Gammcor.