openLOWDIN Quantum chemistry package

This program has been developed under direction of:

• Prof. A REYES' Lab. Universidad Nacional de Colombia.

© All rights reserved, 2023.

Welcome to openLOWDIN Quantum Chemistry Package.

Installation notes.

Prerequisites:

• A standard FORTRAN compiler. gfortran and intel FORTRAN compiler have been tested.
• Lapack or MKL libraries.
• LIBINT library version 2.0, and version 1.1.5
• LIBXC library

NOTE: If you have the libraries in your own path please be sure to export the LIBRARY_PATH environment variable. ie: export LIBRARY_PATH=$LIBRARY_PATH:[your library path]

Compile: (see below for a step-by-step example)

• run ./configure in LOWDIN root directory. Be sure that you have permissions to write in the installation directory and have properly exported the $PATH environment.

• run make

Install:

• run make install

Uninstall

• run make uninstall

Documentation

• run make doc

The make doc command produces both latex and html documentation using doxygen program. Be sure you have installed doxygen, for instance in a debian-based distribution run:

# apt-get install doxygen graphviz

To use latex documentation in doc/latex folder, run command:

pdflatex refman.tex

To visualize the html documentation use:

<web browser> doc/html/index.html

Clean the project

• run make clean and then make distclean

---

Step-by-step installation example: (replace apt-get with your preferred package manager)

    sudo apt-get update
    sudo apt-get -y install wget git build-essential liblapack-dev libblas-dev libgsl0-dev autotools-dev automake libtool gfortran python3 gawk libeigen3-dev libgmp-dev libboost-all-dev
    # Define ENV Variables
    export WORKDIR=$PWD/dependencies
    export PATH=$PATH:$WORKDIR/bin
    export C_INCLUDE_PATH=$C_INCLUDE_PATH:$WORKDIR/include:$WORKDIR/include/libint2:/usr/include/eigen3
    export CPLUS_INCLUDE_PATH=$CPLUS_INCLUDE_PATH:$WORKDIR/include:$WORKDIR/include/libint2:/usr/include/eigen3
    export LIBRARY_PATH=$LIBRARY_PATH:$WORKDIR/lib
    export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$WORKDIR/lib
    # Create work directories
    mkdir $WORKDIR
    mkdir $WORKDIR/bin
    mkdir $WORKDIR/lib
    cd $WORKDIR

# Libint2
    # If you have Ubuntu, you can get this precompiled Libint2 library
    wget https://www.dropbox.com/s/d3d44j238lkfwcr/libint-master-SEP052019.tgz
    tar xzvf libint-master-SEP052019.tgz

# Otherwise, download and compile with minimal (default am), G12, fPIC options (libint2 commit 668b10c4bdca5876984058742d4212675eb93f3f)
# git clone https://github.com/evaleev/libint.git
# cd libint
# git checkout 668b10c4bdca5876984058742d4212675eb93f3f
# ./autogen.sh
# mkdir ../build
    # cd ../build
    # ../libint/configure --prefix=$WORKDIR --with-max-am=6 --enable-g12=4 --with-g12-max-am=4 --with-cxxgen-optflags
    # make -j 4
    # make install
# ../libint/configure --prefix=$WORKDIR

    cd -

    # Libint1
    git clone https://github.com/evaleev/libint.git
    cd libint
    git checkout v1
    aclocal -I lib/autoconf
    autoconf
    ./configure --prefix=$WORKDIR
    make -j 4
    make install
    make clean
    make distclean
    cd -

# Libxc
    cd $WORKDIR        
    # If you have Ubuntu, you can get this precompiled Libxc library
    wget https://www.dropbox.com/s/6cja3zzhl1cq46i/libxc-master-MAY242023.tgz
    tar xzvf libxc-master-MAY242023.tgz
# Otherwise, download and compile with default options (libxc commit 4bd0e1e36347c6d0a4e378a2c8d891ae43f8c951)
# git clone https://gitlab.com/libxc/libxc.git
# cd libxc
# git checkout 4bd0e1e36347c6d0a4e378a2c8d891ae43f8c951
# autoreconf -i
# ./configure --enable-shared --prefix=$WORKDIR
# make -j 4
# make install

    cd ..

    # Configure Lowdin
    ./configure -p $WORKDIR/bin -s /tmp -l "-lblas -llapack"
    # Build Lowdin
    make -j 4
    # Install Lowdin
    make install
    # Run Tests
    make test

Further info:

• fernando.posada@temple.edu
• felix.moncada@fysik.su.se