Python库 | block2-mpi-0.2.0.tar.gz

[](https://block2.readthedocs.io/en/latest/?badge=latest) [](https://github.com/block-hczhai/block2-preview/actions/workflows/build.yml) [](https://www.gnu.org/licenses/gpl-3.0) [](https://badge.fury.io/py/block2) block2 ====== The block2 code provides an efficient highly scalable implementation of the Density Matrix Renormalization Group (DMRG) for quantum chemistry, based on Matrix Product Operator (MPO) formalism. The block2 code is developed as an improved version of [StackBlock](https://sanshar.github.io/Block/), where the low-level structure of the code has been completely rewritten. The block2 code is developed and maintained in Garnet Chan group at Caltech. Main contributors: * Huanchen Zhai [@hczhai](https://github.com/hczhai): DMRG and parallelization * Henrik R. Larsson [@h-larsson](https://github.com/h-larsson): DMRG-MRCI/MRPT, large site, Green's function in frequency and time for finite temp. * Seunghoon Lee [@seunghoonlee89](https://github.com/seunghoonlee89): Stochastic perturbative DMRG * Zhi-Hao Cui [@zhcui](https://github.com/zhcui): User interface If you find this package useful for your scientific research, please cite the work as: Zhai, H., Chan, G. K. Low communication high performance ab initio density matrix renormalization group algorithms. *The Journal of Chemical Physics* 2021, **154**, 224116. One can install ``block2`` using ``pip``: * OpenMP-only version (no MPI dependence) pip install block2 * Hybrid openMP/MPI version (requiring openMPI 4.0.x installed) pip install block2-mpi * Binary format are prepared via ``pip`` for python 3.7, 3.8, and 3.9 with macOS (no-MPI) or Linux (no-MPI/openMPI). If these binaries have some problems, you can use the ``--no-binary`` option of ``pip`` to force building from source. To run a DMRG calculation, please use the following command: block2main dmrg.conf > dmrg.out where ``dmrg.conf`` is the ``StackBlock`` style input file and ``dmrg.out`` contains the outputs. Documentation: https://block2.readthedocs.io/en/latest/ Source code: https://github.com/block-hczhai/block2-preview Features -------- * State symmetry * U(1) particle number symmetry * SU(2) or U(1) spin symmetry * Abelian point group symmetry * Translational / Lz symmetry * Sweep algorithms (1-site / 2-site / 2-site to 1-site transition) * Ground-State DMRG * Decomposition types: density matrix / SVD * Noise types: wavefunction / density matrix / perturbative * Multi-Target Excited-State DMRG * State-averaged / state-specific * MPS compression / addition * Expectation * Imaginary / real time evolution * Hermitian / non-Hermitian Hamiltonian * Time-step targeting method * Time dependent variational principle method * Green's function * Finite-Temperature DMRG (ancilla approach) * Green's function * Time evolution * Low-Temperature DMRG (partition function approach) * Particle Density Matrix (1-site / 2-site) * 1PDM / 2PDM * Transition 1PDM * Spin / charge correlation * Quantum Chemistry MPO * Normal-Complementary (NC) partition * Complementary-Normal (CN) partition * Conventional scheme (switch between NC and CN near the middle site) * Symbolic MPO simplification * MPS initialization using occupation number * Supported matrix representation of site operators * Block-sparse (outer) / dense (inner) * Block-sparse (outer) / elementwise-sparse (CSR, inner) * Fermionic MPS algebra (non-spin-adapted only) * Determinant/CSF overlap sampling * Multi-level parallel DMRG * Parallelism over sites (2-site only) * Parallelism over sum of MPOs (non-spin-adapted only) * Parallelism over operators (distributed/shared memory) * Parallelism over symmetry sectors (shared memory) * Parallelism within dense matrix multiplications (MKL) * Stochastic perturbative DMRG * Uncontracted dynamic correlation * DMRG Multi-Reference Configuration Interaction (MRCI) of arbitrary order * DMRG Multi-Reference Averaged Quadratic Coupled Cluster (AQCC)/ Coupled Pair Functional (ACPF) * DMRG NEVPT2/3/..., REPT2/3/..., MR-LCC, ... * Orbital Reordering * Fiedler * Genetic algorithm * MPS Transformation * SU2 to SZ mapping * Point group mapping * Orbital basis rotation References ---------- ### Quantum Chemisty DMRG * Chan, G. K.-L.; Head-Gordon, M. Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group. *The Journal of Chemical Physics* 2002, **116**, 4462–4476. https://doi.org/10.1063/1.1449459. * Sharma, S.; Chan, G. K.-L. Spin-adapted density matrix renormalization group algorithms for quantum chemistry. *The Journalof Chemical Physics* 2012, **136**, 124121. https://doi.org/10.1063/1.3695642. * Wouters, S.; Van Neck, D. The density matrix renormalization group for ab initio quantum chemistry. *The European Physical Journal D* 2014, **68**, 272. https://doi.org/10.1140/epjd/e2014-50500-1. ### Parallelization * Chan, G. K.-L. An algorithm for large scale density matrix renormalization group calculations. *The Journal of Chemical Physics* 2004, **120**, 3172–3178. https://doi.org/10.1063/1.1638734. * Chan, G. K.-L.; Keselman, A.; Nakatani, N.; Li, Z.; White, S. R. Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms. *The Journal of Chemical Physics* 2016, **145**, 014102. https://doi.org/10.1063/1.4955108. * Stoudenmire, E.; White, S. R. Real-space parallel density matrix renormalization group. *Physical Review B* 2013, **87**, 155137. https://doi.org/10.1103/PhysRevB.87.155137. * Zhai, H., Chan, G. K. Low communication high performance ab initio density matrix renormalization group algorithms. *The Journal of Chemical Physics* 2021, **154**, 224116. https://doi.org/10.1063/5.0050902. ### Spin-Orbit Coupling * Sayfutyarova, E. R., Chan, G. K. L. A state interaction spin-orbit coupling density matrix renormalization group method. *The Journal of Chemical Physics* 2016, **144**, 234301. https://doi.org/10.1063/1.4953445. * Sayfutyarova, E. R., Chan, G. K. L. Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group. *The Journal of Chemical Physics* 2018, **148**, 184103. https://doi.org/10.1063/1.5020079. ### Green's Function * Ronca, E., Li, Z., Jimenez-Hoyos, C. A., Chan, G. K. L. Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians. *Journal of Chemical Theory and Computation* 2017, **13**, 5560-5571. https://doi.org/10.1021/acs.jctc.7b00682. ### Finite-Temperature DMRG * Feiguin, A. E., White, S. R. Finite-temperature density matrix renormalization using an enlarged Hilbert space. *Physical Review B* 2005, **72**, 220401. https://doi.org/10.1103/PhysRevB.72.220401. * Feiguin, A. E., White, S. R. Time-step targeting methods for real-time dynamics using the density matrix renormalization group. *Physical Review B* 2005, **72**, 020404. https://doi.org/10.1103/PhysRevB.72.020404. ### Linear Response * Sharma, S., Chan, G. K. Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states. *Journal of Chemical Physics* 2014, **141**, 111101. https://doi.org/10.1063/1.4895977. ### Perturbative Noise * White, S. R. Density matrix renormalization group algorithms with a single center site. *Physical Review B* 2005, **72**, 180403. https://doi.org/10.1103/PhysRevB.72.180403. * Hubig, C., McCulloch, I. P., Schollwöck, U.,