This program has been developed under direction of:
© All rights reserved, 2023.
Welcome to openLOWDIN Quantum Chemistry Package.
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]
run ./configure
in LOWDIN root directory. Be sure that you have permissions to write in the installation directory and have properly exported the $PATH
environment.
run make
make install
make uninstall
make doc
The make doc
command produces both latex and html documentation using doxygen program. Be sure you have installed doxygen, for instance in a debian-based distribution run:
# apt-get install doxygen graphviz
To use latex documentation in doc/latex folder, run command:
pdflatex refman.tex
To visualize the html documentation use:
<web browser> doc/html/index.html
make clean
and then make distclean
sudo apt-get update
sudo apt-get -y install wget git build-essential liblapack-dev libblas-dev libgsl0-dev autotools-dev automake libtool gfortran python3 gawk libeigen3-dev libgmp-dev libboost-all-dev
# Define ENV Variables
export WORKDIR=$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 $WORKDIR
# Libint2
# If you have Ubuntu, you can get this precompiled Libint2 library
wget https://www.dropbox.com/s/d3d44j238lkfwcr/libint-master-SEP052019.tgz
tar xzvf libint-master-SEP052019.tgz
# Otherwise, download and compile with minimal (default am), G12, fPIC options (libint2 commit 668b10c4bdca5876984058742d4212675eb93f3f)
cd -
# Libint1
git clone https://github.com/evaleev/libint.git
cd libint
git checkout v1
aclocal -I lib/autoconf
autoconf
./configure --prefix=$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)
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