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preview of libDMET
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‎.gitignore‎

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# Byte-compiled / optimized / DLL files
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__pycache__/
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*.py[cod]
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*$py.class
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# C extensions
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*.so
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# Distribution / packaging
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.Python
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build/
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develop-eggs/
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dist/
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downloads/
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eggs/
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.eggs/
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lib/
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lib64/
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parts/
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sdist/
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var/
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wheels/
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*.egg-info/
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.installed.cfg
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*.egg
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MANIFEST
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# PyInstaller
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# Usually these files are written by a python script from a template
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# before PyInstaller builds the exe, so as to inject date/other infos into it.
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*.manifest
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*.spec
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# Installer logs
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pip-log.txt
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pip-delete-this-directory.txt
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# Unit test / coverage reports
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htmlcov/
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.tox/
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.coverage
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.coverage.*
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.cache
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nosetests.xml
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coverage.xml
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*.cover
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.hypothesis/
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.pytest_cache/
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__pytest_cache__/
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# Translations
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*.mo
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*.pot
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# Django stuff:
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*.log
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local_settings.py
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db.sqlite3
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# Flask stuff:
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instance/
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.webassets-cache
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# Scrapy stuff:
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.scrapy
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# Sphinx documentation
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docs/_build/
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# PyBuilder
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target/
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# Jupyter Notebook
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.ipynb_checkpoints
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# pyenv
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.python-version
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# celery beat schedule file
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celerybeat-schedule
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# SageMath parsed files
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*.sage.py
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# Environments
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.env
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.venv
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env/
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venv/
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ENV/
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env.bak/
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venv.bak/
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# Spyder project settings
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.spyderproject
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.spyproject
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# Rope project settings
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.ropeproject
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# mkdocs documentation
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/site
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# mypy
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.mypy_cache/
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# tmp
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tmp*
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*.tmp
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# old
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old
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old/*
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# wannier90 files
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*.win
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*.wout
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*.werr
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*.xsf
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*.chk
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*.mmn
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*.amn
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*.eig
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UNK*
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*.cube
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*.molden
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frecord
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*.dat
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*.txt
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*.npy
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*.tga
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*.vmd
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*.png
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*.eps
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*.h5
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*.lprof
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*.prof
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# structure file
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POSCAR
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*.vasp
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# FCIDUMP
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FCIDUMP
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# pdos
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pdos*.pdf
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test.pdf
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# gaopt
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GAOpt*
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# xyz
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*.xyz

‎NOTICE‎

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Copyright 2017-2021 The libDMET Developers.
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libDMET was developed by:
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Zhi-Hao Cui <zhcui0408@gmail.com>
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Tianyu Zhu <tyzhu@caltech.edu>
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Bo-Xiao Zheng <boxiao.zheng@gmail.com>
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Chong Sun <csun2@caltech.edu>
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Linqing Peng <lppeng@caltech.edu>
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Xing Zhang <xzhang8@caltech.edu>
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Garnet Chan <gkc1000@gmail.com>

‎README.md‎

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libDMET for realistic solids
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===============================================
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![Build Status](https://github.com/zhcui/libdmet_solid/workflows/CI/badge.svg)
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[![License: GPL v3](https://img.shields.io/badge/License-GPLv3-blue.svg)](https://www.gnu.org/licenses/gpl-3.0)
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A library of density matrix embedding theory (DMET) for lattice models and realistic solids.
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Installation
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------------
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* Prerequisites
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- [PySCF](https://github.com/pyscf/pyscf/tree/dev) 1.7 or higher.
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* Add libdmet top-level directory to your `PYTHONPATH` and you are all set!
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e.g. if libdmet_preview is installed in `/opt`, your `PYTHONPATH` should be
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export PYTHONPATH=/opt/libdmet_preview:$PYTHONPATH
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* Extensions
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- [Wannier90](https://github.com/wannier-developers/wannier90): optional, for wannier functions as local orbitals.
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- [Block2](https://github.com/block-hczhai/block2-preview.git): optional, for DMRG solver.
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- [Stackblock](https://github.com/sanshar/StackBlock): optional, for DMRG solver.
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- [Arrow](https://github.com/QMC-Cornell/shci/tree/master): optional, for SHCI solver.
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Reference
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------------
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The following papers should be cited in publications utilizing the libDMET program package:
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Zhi-Hao Cui, Tianyu Zhu, Garnet Kin-Lic Chan, Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems:
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Density Matrix Embedding Theory, [J. Chem. Theory Comput. 2020, 16, 1, 119-129.](https://pubs.acs.org/doi/10.1021/acs.jctc.9b00933)
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Tianyu Zhu, Zhi-Hao Cui, Garnet Kin-Lic Chan, Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems:
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Dynamical Mean-Field Theory, [J. Chem. Theory Comput. 2020, 16, 1, 141-153.](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00934)
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Original [libDMET](https://bitbucket.org/zhengbx/libdmet) by Bo-Xiao Zheng.
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Bug reports and feature requests
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--------------------------------
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Please submit tickets on the issues page.
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‎examples/dmet/01-dmet-1D-Hubbard/01-dmet-1D-Hubbard.py‎

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#! /usr/bin/env python
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import numpy as np
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import scipy.linalg as la
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def test_hub1d_nib():
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from pyscf import lib
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from libdmet.utils import logger as log
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import libdmet.dmet.Hubbard as dmet
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log.verbose = "RESULT"
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U = 4.0
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LatSize = 18
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ImpSize = 2
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Filling = 1.0 / 2
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int_bath = False
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restricted = True
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use_hcore_as_emb_ham = True
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MaxIter = 20
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Mu = U * Filling
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last_dmu = 0.0
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DiisStart = 4
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TraceStart = 3
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DiisDim = 4
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dc = dmet.FDiisContext(DiisDim)
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adiis = lib.diis.DIIS()
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adiis.space = DiisDim
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ntotal = Filling * np.product(LatSize)
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if ntotal - np.round(ntotal) > 1e-5:
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log.warning("rounded total number of electrons to integer %d", np.round(ntotal))
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Filling=float(np.round(ntotal)) / np.product(LatSize)
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Lat = dmet.ChainLattice(LatSize, ImpSize)
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nscsites = Lat.supercell.nsites
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Ham = dmet.Ham(Lat, U)
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Lat.setHam(Ham, use_hcore_as_emb_ham=use_hcore_as_emb_ham)
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vcor = dmet.PMInitGuess(ImpSize, U, Filling)
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FCI = dmet.impurity_solver.FCI(restricted=restricted, tol=1e-11)
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solver = FCI
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E_old = 0.0
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conv = False
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history = dmet.IterHistory()
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dVcor_per_ele = None
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for iter in range(MaxIter):
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log.section("\nDMET Iteration %d\n", iter)
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log.section("\nsolving mean-field problem\n")
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log.result("Vcor =\n%s", vcor.get())
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log.result("Mu (guess) = %20.12f", Mu)
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rho, Mu, res = dmet.RHartreeFock(Lat, vcor, Filling, Mu, ires=True)
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E_mf = res["E"] / nscsites
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log.result("Mean-field energy (per site): %s", E_mf)
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log.section("\nconstructing impurity problem\n")
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ImpHam, H1e, basis = dmet.ConstructImpHam(Lat, rho, vcor, int_bath=int_bath)
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ImpHam = dmet.apply_dmu(Lat, ImpHam, basis, last_dmu)
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basis_k = Lat.R2k_basis(basis)
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log.section("\nsolving impurity problem\n")
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solver_args = {"nelec": (Lat.ncore+Lat.nval)*2, \
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"dm0": dmet.foldRho_k(res["rho_k"], basis_k)*2.0}
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rhoEmb, EnergyEmb, ImpHam, dmu = \
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dmet.SolveImpHam_with_fitting(Lat, Filling, ImpHam, basis, solver, \
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solver_args)
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dmet.SolveImpHam_with_fitting.save("./frecord")
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last_dmu += dmu
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rhoImp, EnergyImp, nelecImp = \
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dmet.transformResults(rhoEmb, EnergyEmb, basis, ImpHam, H1e, \
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lattice=Lat, last_dmu=last_dmu, int_bath=int_bath, \
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solver=solver, solver_args=solver_args)
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log.result("E (DMET) : %s", EnergyImp)
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log.section("\nfitting correlation potential\n")
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vcor_new, err = dmet.FitVcor(rhoEmb, Lat, basis, \
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vcor, np.inf, Filling, MaxIter2 = 0)
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# Fix trace
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if iter >= TraceStart:
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# to avoid spiral increase of vcor and mu
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log.result("Keep trace of vcor unchanged")
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ddiagV = np.average(np.diagonal(\
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(vcor_new.get()-vcor.get())[:2], 0, 1, 2))
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vcor_new = dmet.addDiag(vcor_new, -ddiagV)
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# DIIS
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if iter >= DiisStart:
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pvcor = adiis.update(np.hstack((vcor_new.param)))
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dc.nDim = adiis.get_num_vec()
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else:
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pvcor = np.hstack((vcor_new.param))
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dVcor_per_ele = la.norm(pvcor - vcor.param) / (len(vcor.param))
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vcor.update(pvcor)
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dE = EnergyImp - E_old
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E_old = EnergyImp
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log.info("trace of vcor: %s", np.sum(np.diagonal((vcor.get())[:2], 0, 1, 2)))
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history.update(EnergyImp, err, nelecImp, dVcor_per_ele, dc)
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history.write_table()
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dump_res_iter = np.array([Mu, last_dmu, vcor.param, rhoEmb, basis, rhoImp], dtype = object)
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np.save('./dmet_iter_%s.npy'%(iter), dump_res_iter)
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if dVcor_per_ele < 1.0e-5 and abs(dE) < 1.0e-5 and iter > 3 :
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conv = True
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break
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assert abs(EnergyImp - -0.552733945102) < 1e-4
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if conv:
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log.result("DMET converged")
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else:
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log.result("DMET cannot converge")
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if __name__ == "__main__":
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test_hub1d_nib()

‎examples/dmet/01-dmet-1D-Hubbard/clean.sh‎

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#! /usr/bin/env bash
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rm -f ./*.lprof
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rm -f ./slurm*
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rm -rf ./tmp/
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rm -rf ./shdir/
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rm -rf ./__pycache__
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rm -f tmp*
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rm -f *.tmp
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rm -f *.chk
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rm -f *.h5
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rm -f frecord
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rm -f *.npy
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rm -f *.dat
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rm -f *.txt
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rm -f *.win
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rm -f *.wout
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rm -f *.xsf
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rm -f *.mmn
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rm -f *.amn
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rm -f *.eig
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rm -f UNK*
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rm -f *.cube

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