pyblock is a python interface build upon BLOCK 1.5.3 (https://github.com/sanshar/StackBlock).
Python3 package numpy (version >= 1.18.1) is required. Older version will produce runtime error.
cmake (version >= 3.0) can be used to compile C++ part of the code, as follows:
mkdir build
cd build
cmake .. -DBUILD_LIB=ON <extra options>
make
There are several options available for cmake ...
When -DBUILD_LIB=ON is given, the python extension library
will be built. Otherwise, the block 1.5.3 executable will be built.
If MKL Math library is installed in the system, add -DUSE_MKL=ON to use MKL library.
If boost (version < 1.56) is used, add -DBOOST_OLD=ON. For new boost version no extra options are required.
The package root path and ./build path are required to be added to PYTHONPATH so that one can import block and pyblock modules. One way to run tests is
cd tests/hubbard-1d
PYTHONPATH=../..:../../build python3 dmrg.py
This will only temporarily change the PYTHONPATH. One can also install pyblock by running (in package root directory)
pip3 install .
BLOCK implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
Block is distributed under the GNU GPL license which is reproduced in the file LICENSE.
In addition, Block contains a full copy of the Newmat C++ matrix library by Robert Davies.
We would appreciate if you cite the following papers in publications resulting from the
use of Block:
- G. K.-L. Chan and M. Head-Gordon, J. Chem. Phys. 116, 4462 (2002),
- G. K.-L. Chan, J. Chem. Phys. 120, 3172 (2004),
- D. Ghosh, J. Hachmann, T. Yanai, and G. K.-L. Chan, J. Chem. Phys., 128, 144117 (2008),
- S. Sharma and G. K-.L. Chan, J. Chem. Phys. 136, 124121 (2012).
In addition, a useful list of DMRG references relevant to quantum chemistry can be found in the article above by Sharma and Chan.
The online documentation of block 1.5.3 is available at https://sanshar.github.io/Block.