Overview¶
Features¶
New features in Block 1.5 (stackblock)¶
- Optimized memory usage and efficiency
- Supported (OpenMP) threads and shared memory
New features in Block 1.1¶
- Perturbation methods including NEVPT2 and MPSPT
- One-, two-, three- and four-particle density matrices
- One- and two-particle transition density matrices between two states
Features in Block 1.0¶
- DMRG sweep algorithm for quantum chemistry, Hubbard and Heisenberg hamiltonians
- Full spin-adaptation (SU(2) symmetry) and Abelian point-group symmetries
- State-averaged and state-specific excited states
- DMRG-SCF and/or DMRG-NEVPT2 interfaces to the PySCF, Molpro, ORCA, Q-Chem and Molcas program packages
Downloads¶
- Block-1.5 (stackblock)
- Source code block-1.5.3.tar.gz.
- Precompiled binary block.spin_adapted-1.5.3.gz (+ OpenMPI + Boost-1.55 + MKL-11) for Linux x86_64.
- Precompiled binary block.spin_adapted-1.5.3-serial.gz (+ Boost-1.55 + MKL-11) for Linux x86_64. This serial version is used by DMRG-NEVPT2 compressed perturber method.
- Block-1.1.1
- Precompiled binary block.spin_adapted-1.1.1.gz (+ OpenMPI + Boost-1.55 + MKL-11) for Linux x86_64
- Precompiled binary block.spin_adapted-1.1.1-serial.gz (+ Boost-1.55 + MKL-11) for Linux x86_64. This binary is used by DMRG-NEVPT2 compressed perturber method.
Use Block with PySCF package¶
Block program supports two executing modes: running standalone through command line or as a plugin of other quantum chemistry package. The Python-based quantum chemistry program package PySCF provides a simple solution to run Block program. It is the recommended way to use Block program in most scenario. Please see the userguide DMRG for electronic structure calculations.
License and how to cite¶
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:
- K.-L. Chan and M. Head-Gordon, J. Chem. Phys. 116, 4462 (2002),
- K.-L. Chan, J. Chem. Phys. 120, 3172 (2004),
- Ghosh, J. Hachmann, T. Yanai, and G. K.-L. Chan, J. Chem. Phys., 128, 144117 (2008),
- Sharma and G. K-.L. Chan, J. Chem. Phys. 136, 124121 (2012),
- Olivares-Amaya, W. Hu, N. Nakatani, S. Sharma, J. Yang and G. K.-L. Chan, J. Chem. Phys. 142, 034102 (2015).
In addition, a useful list of DMRG references relevant to quantum chemistry can be found in the article above by Sharma and Chan.