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2.5 Installation of CheMPS2–MOLCAS interface for DMRG calculations

The CheMPS2–MOLCAS interface [10,11], based on the Block–MOLCAS interface [12], can support DMRG-SS-CASPT2 and DMRG-SA-CASPT2 calculations. It requires the following components:

HDF5: https://support.hdfgroup.org/HDF5
CheMPS2 binary: https://github.com/SebWouters/CheMPS2/archive/v1.8.4.tar.gz

HDF5 must be configured with Fortran, Fortran 2003, and C++ enabled:



./configure --enable-fortran --enable-fortran2003 --enable-cxx

Make sure that both libhdf5_fortran.so and libhdf5.so are generated.

For CheMPS2 binary installation, consult



http://sebwouters.github.io/CheMPS2/sourcecode.html

Note that only the version with the Open Multi-Processing (OpenMP) is supported, thus build CheMPS2 with:



-DWITH_MPI=OFF

In order to efficiently run the CheMPS2–MOLCAS interface, it is advisible to compile either serial or parallel MOLCASwith MPI. An example:



./configure -compiler intel -parallel -64 -mpiroot /path/to/mpi/root \
-mpirun /path/to/mpi/bin/mpirun -blas MKL -blas_lib -mkl=sequential \
-hdf5_inc /path/to/hdf5/include \
-hdf5_lib /path/to/hdf5/lib \
-chemps2 /path/to/chemps2/binary

The CheMPS2–MOLCAS interface can also be activated with CMake:



-DCHEMPS2=ON -DCHEMPS2_DIR=/path/to/chemps2/binary

Before testing the CheMPS2–MOLCAS interface, make sure to increase stack size, export OMP_NUM_THREADS, the CheMPS2 binary, and all the required libraries for CheMPS2.



ulimit -s unlimited
[export OMP_NUM_THREADS=...]
export PATH=/path/to/chemps2/binary:$PATH

Verify the installation:



molcas verify 850 851
molcas verify benchmark:970


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Next: 3. Maintaining the package Up: 2. Installation Previous: 2.4 Parallel Installation