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Installation CheMPS2 Molcas interface
The CheMPS2–Molcas interface, based on the Block–Molcas interface, can support DMRG-SS-CASPT2 and DMRG-SA-CASPT2 calculations. It requires the following components:
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.
- CheMPS2 binary: https://github.com/SebWouters/CheMPS2
For installation of CheMPS2, consult http://sebwouters.github.io/CheMPS2/sourcecode.html
Note that only the version with the Open Multi-Processing (OpenMP) is supported, always build CheMPS2 with:
-DWITH_MPI=OFF
In order to efficiently run the CheMPS2–Molcas interface, it is advisable to compile either serial or parallel Molcas with MPI. An example:
-DCHEMPS2=ON -DCHEMPS2_DIR=/path/to/chemps2/binary -DHDF5=ON
Before testing the CheMPS2–Molcas interface, make sure to increase stack size, setting the number of threads, export the location of the CheMPS2 binary as well as all required libraries for CheMPS2.
ulimit -s unlimited
[export OMP_NUM_THREADS=...]
export PATH=/path/to/chemps2/binary:$PATH
Verify the installation:
pymolcas verify chemps2