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.
- 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=$LIBRARY_PATH:[your library path]
-
run
./configurein LOWDIN root directory. Be sure that you have permissions to write in the installation directory and have properly exported the$PATHenvironment. -
run
make
- run
make install
- run
make uninstall
- 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
- run
make cleanand thenmake 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