GAMMCOR

Authors: Kasia Pernal, Michal Hapka, Marcin Modrzejewski, Adam Sokół, Aleksandra Tucholska

Installation

1. Clone the repository

git clone https://git@github.com/pernalk/GAMMCOR.git

2. Create an OBJ directory inside the repository folder:

cd <repository_name>
mkdir OBJ

3. Build XCFun

• Using Intel compilers (icc/ipcp & ifort):

cd xcfun
make

• Using GCC (gcc/g++ & gfortran):

cd xcfun
make -f Makefile.gcc

4. Build GammCor

• Using ifort:

Set the path to MKL (MKL_ROOT) in Makefile and build GammCor using:

cd ..
make

• Using gfortran:

Set the path to MKL (MKL_ROOT) in Makefile.gcc and build GammCor using:

cd ..
make -f Makefile.gcc

This will create GammCor executable:

gammcor

Third party software

Third party software used in GammCor:

Intel Math Kernel Library

Intel-optimized linear algebra library with low-level routines that operate on vectors and matrices

• Website: https://software.intel.com

XCFun

XCFun is a library of exchange-correlation functionals with arbitrary-order derivatives.

• Website: https://github.com/dftlibs/xcfun
• Licence: XCFun is licensed under version 2.0 of the Mozilla Public License (MPLv2.0).
• Reference: Ulf Ekström, Lucas Visscher, Radovan Bast, Andreas J. Thorvaldsen and Kenneth Ruud, Arbitrary-Order Density Functional Response Theory from Automatic Differentiation, Journal of Chemical Theory and Computation 6, 1971 (2010), DOI: 10.1021/ct100117s.