GAMMCOR

Authors: Kasia Pernal and Michal Hapka

Installation

1. Clone the repository

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

2. Change directory to GAMMCOR and create a directory OBJ:

cd GAMMCOR
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

5. Run the verification suite (optional):

1. Obtain test input files:

git clone https://gitlab.version.fz-juelich.de/trex/GammCor

2. Copy TESTS to a main GAMMCOR directory with a compiled code
3. Run test suit :

gammcor_verify.py

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.