Maquis DMRG software in MOLCAS

Measures (entropy and mutual infomation)
The scripts for obtaining the mutual information can be found in

path_to_molcas_build-dir/qcmaquis/lib/python/pyeval/

They are run by command (example with entropy and mutual information):

./mutinf.py h2o.results_state.0.h5

./entropy.py h2o.results_state.0.h5

General hints for DMRG
Importance of the order. A good order of orbitals is important. Usually, a good order and default start guess for the environment lattice is better than a lousy ordering and a good start guess for the environment lattice. Run for instance. The order according to mutual information is found by:

fielder.py

Installation:
Pre-requirement: export HDF5_DIR=/full_path_to_hdf5/
 * GSL (latest version is 2.1):
 * Download latest stable version (gsl.tar). Unpack. See guide on http://www.physics.buffalo.edu/phy411-506/tools/GSL-INSTALL.txt
 * HDF5
 * Download (here for pre-combiled) hdf5.tar.gz for the wanted compiler
 * Set environment variables (in .bashrc or elsewhere)