MOLCAS (including QCMaquis)

Prerequisites (mostly for QCMaquis)

 * 1) MKL and Cmake
 * 2) HDF5 sudo yum install hdf5 sudo yum install hdf5-devel
 * 3) Python yum install python-devel.x86_64 sudo yum install numpy sudo yum install scipy
 * 4) gsl yum install gsl-devel

Clone and compile MOLCAS with QCMaquis

 * 1) Clone git clone git@tc-gitlab.ethz.ch:molcas-dev/fde-dmrg.git molcas
 * 2) got to molcas root dir (path-to-molcas in the clone above)
 * 3) submodules git submodule update --init --recursive External/gen1int-molcaslib External/hdf5_f2003_interface External/libmsym External/qcmaquis_driver External/qcmaquis_suite
 * 4) change CMakeList.txt: set(CMAKE_DISABLE_SOURCE_CHANGES ON) should be changed to set(CMAKE_DISABLE_SOURCE_CHANGES OFF)
 * 5) make build-dir and enter build-dir (cd build-dir)
 * 6) remember to set path to MKL (typically something like source /opt/intel/mkl/bin/mklvars.sh intel64)
 * 7) FC=gfortran CC=gcc CXX=g++ cmake -DFDE=ON -DOPENMP=ON -DDMRG=ON -DLINALG=MKL -DCMAKE_BUILD_TYPE:String=RelWithDebInfo -DGEN1INT=ON ..
 * 8) source /home/erikh/Programs/molcas-march2017/build-gcc-mkl/qcmaquis/bin/qcmaquis.sh
 * 9) test: molcas verify qcmaquis:001 (if molcas variable is not set, see next see next session)

Setup of MOLCAS driver

 * 1) After a successful build, go to molcas-root-dir/sbin and copy the molcas.driver to home/user/bin/
 * 2) export the path: export PATH=$PATH:~/bin/ or export PATH=$PATH:home/user/bin/
 * 3) export the explicit molcas e.g.  export MOLCAS=/home/user/molcas-root-dir/build-dir/ (e.g. export MOLCAS=/home/erikh/Programs/molcas-march2017/build-gcc-mkl/)
 * 4) 2 and 3. above can also be put into a runscript, to only set it in connection with a calculation...