Python3
Python3 (>=3.8)
You will also need at least one impurity solver.
For example, the following programs are supported:
ALPS/CT-HYB", "CT-QMC with segment implementation: ALPS/CT-HYB-SEGMENT", "How to integrate your own solver", "Non-interacting limit: null", "Exact diagonalization solver: pomerol", "CT-QMC: TRIQS/cthyb", "Hubbard-I approximation: TRIQS/hubbard-I", "DCore", "Installation", "Presentation", "Reference Manual", "File format for Green\u2019s function and self-energy", "Input-file format", "interaction parameter", "lattice parameter", "local_potential_* parameters", "Output-file format", "Programs", "slater_basis parameter", "Support", "FAQ/Troubleshooting", "Reporting issues", "TODO list", "Tools", "A(k,w) converter", "Tutorial", "Antiferromagnetic state in 3D Hubbard model", "Antiferromagnetic state", "Multiorbital model by a QMC solver", "Spin-Orbit Coupling", "The first example: 2D Hubbard model", "The first example: 2D Hubbard model", "Wanniernization using OpenMX", "Wanniernization using Quantum ESPRESSO", "SrVO3", "OpenMX", "Downfolding with RESPACK (SrVO3)", "<no title>"], "terms": {"The": [0, 1, 2, 3, 4, 7, 8, 9, 11, 12, 14, 15, 18, 19, 20, 21, 22, 23, 24, 25, 29, 31, 32, 33, 34, 35, 39, 40, 41, 42, 43], "packag": [0, 4, 14, 15, 39, 42], "i": [0, 1, 2, 3, 4, 6, 7, 8, 9, 10, 11, 12, 14, 15, 17, 19, 20, 22, 23, 24, 25, 28, 29, 31, 32, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43], "publish": 0, "under": [0, 20], "gnu": [0, 40, 43], "gener": [0, 5, 7, 8, 9, 19, 23, 24, 25, 26, 31, 32, 35, 37, 38, 39, 41, 42, 43], "public": 0, "version": [0, 14, 15, 24, 28, 42, 43, 44], "3": [0, 3, 4, 9, 11, 12, 14, 15, 20, 23, 25, 27, 31, 32, 35, 37, 38, 39, 40, 41, 42, 43], "follow": [0, 2, 3, 4, 5, 7, 8, 9, 11, 12, 13, 15, 18, 19, 20, 21, 23, 24, 27, 28, 31, 33, 34, 35, 37, 38, 39, 40, 42, 43], "file": [0, 3, 4, 5, 7, 8, 9, 12, 14, 15, 17, 21, 24, 28, 31, 33, 34, 35, 37, 38, 39, 40, 42, 43], "ar": [0, 2, 3, 4, 5, 8, 9, 11, 12, 14, 15, 18, 19, 20, 21, 23, 24, 25, 28, 31, 32, 33, 34, 35, 37, 38, 40, 43], "from": [0, 1, 2, 5, 7, 9, 12, 18, 19, 20, 23, 24, 31, 33, 35, 38, 40, 43], "triq": [0, 6, 9, 15, 17, 19, 35, 37, 39, 41, 42, 43], "toolbox": 0, "research": 0, "interact": [0, 5, 6, 8, 9, 11, 15, 17, 21, 25, 35], "quantum": [0, 5, 27, 41], "system": [0, 3, 4, 11, 15, 17, 24, 28, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43], "http": [0, 13, 15, 28, 43], "com": [0, 15, 28], "issp": [0, 15, 28, 39, 41, 42, 43], "center": [0, 15, 28, 31], "dev": [0, 15, 28], "blob": 0, "develop": [0, 7, 8, 14, 24, 27], "python": [0, 9, 15, 22, 33, 34], "impurity_solv": [0, 3, 4, 7, 8, 9, 10, 11, 12, 13, 17, 27, 33, 34, 35, 37, 38, 39, 41, 42, 43], "triqs_hubbard_i_impl": 0, "py": [0, 9, 15, 24, 31, 33, 34, 39, 42, 43], "tree": 0, "convert": [0, 9, 17, 30, 39, 42, 43], "we": [0, 5, 7, 8, 10, 12, 15, 19, 27, 31, 33, 34, 35, 37, 38, 39, 41, 42, 43], "would": [0, 24, 27], "like": [0, 12, 19, 22, 24, 35], "express": 0, "our": 0, "sincer": 0, "gratitud": 0, "": [0, 1, 3, 8, 9, 11, 12, 22, 23, 24, 25, 27, 33, 34, 35, 37, 38, 39, 42, 43], "thi": [0, 4, 7, 10, 11, 12, 13, 14, 15, 19, 20, 21, 23, 24, 27, 31, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44], "ver": [0, 42, 43, 44], "1": [0, 2, 3, 4, 7, 9, 11, 12, 18, 19, 20, 21, 22, 23, 24, 25, 31, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44], "0": [0, 2, 3, 4, 8, 10, 11, 12, 15, 19, 20, 21, 22, 23, 24, 25, 31, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44], "wa": [0, 33, 34, 41, 42, 43, 44], "support": [0, 7, 11, 14, 15, 27], "project": [0, 5, 40], "advanc": 0, "softwar": [0, 14, 31], "usabl": 0, "materi": [0, 5, 10], "scienc": 0, "institut": 0, "solid": 0, "state": [0, 5, 12, 14, 19, 21, 23, 32, 37, 38], "physic": [0, 5, 27], "univers": 0, "tokyo": 0, "copyright": 0, "belong": 0, "If": [0, 3, 9, 12, 15, 19, 20, 23, 25, 27, 28, 31, 35, 39, 40, 42, 43, 44], "ha": [0, 7, 8, 12, 20, 23, 38], "us": [0, 1, 3, 4, 5, 7, 8, 9, 10, 12, 13, 15, 17, 19, 20, 21, 22, 23, 24, 25, 28, 33, 34, 35, 37, 38, 41, 42, 43], "your": [0, 6, 15, 17, 21, 27, 28, 31, 34, 38, 41], "you": [0, 2, 9, 12, 15, 19, 20, 21, 24, 27, 28, 33, 34, 35, 37, 38, 40, 42, 43, 44], "acknowledg": 0, "academ": 0, "pleas": [0, 7, 8, 15, 24, 28, 38, 39, 41, 42, 43], "paper": [0, 4], "hiroshi": 0, "shinaoka": [0, 7, 27], "junya": 0, "otsuki": 0, "mitsuaki": 0, "kawamura": 0, "nayuta": 0, "takemori": 0, "kazuyoshi": 0, "yoshimi": 0, "scipost": [0, 21], "phy": 0, "10": [0, 12, 19, 25, 33, 35, 37, 38, 39, 41, 42, 43], "117": 0, "2021": [0, 21], "bibtex": 0, "articl": 0, "21468": 0, "scipostphi": 0, "5": [0, 3, 4, 11, 12, 19, 20, 22, 23, 31, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43], "titl": 0, "integr": [0, 4, 6, 14, 17, 19, 20, 23, 27], "dmft": [0, 3, 4, 11, 12, 14, 16, 19, 21, 24, 32, 33, 34], "correl": [0, 5, 8, 12, 19, 20, 23, 33, 34, 38], "electron": [0, 19, 39, 40, 42, 43], "journal": 0, "volum": 0, "issu": [0, 14, 26], "page": [0, 8, 14, 15, 19, 28], "year": 0, "doi": 0, "url": 0, "org": [0, 43], "2": [0, 2, 3, 4, 7, 9, 11, 12, 18, 20, 22, 23, 31, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43, 44], "j": [0, 9, 19, 20, 35, 43], "k": [0, 9, 17, 19, 23, 27, 30, 40], "m": [0, 11, 15, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43], "n": [0, 3, 8, 18, 31, 40], "y": [0, 12], "motoyama": 0, "releas": [0, 14, 15, 42, 43, 44], "2019": 0, "25": [0, 35, 40], "2018": [0, 16], "24": [0, 35], "t": [0, 3, 4, 8, 11, 12, 18, 19, 21, 33, 34, 35, 37, 38, 41], "kato": 0, "relat": [0, 14], "depend": [0, 4, 12, 19, 20, 23, 24, 31, 35, 37, 38], "librari": [0, 9, 11, 12, 13], "applic": [0, 28], "relev": 0, "origin": [0, 4, 12, 24, 29, 31, 39, 40, 42, 43], "dfttool": [0, 15, 21, 23], "In": [0, 4, 9, 10, 12, 15, 20, 21, 24, 27, 28, 31, 33, 34, 35, 37, 38, 39, 42], "addit": [0, 21, 31, 35], "abov": [0, 12, 24, 31, 35, 38, 43], "two": [0, 5, 8, 11, 12, 15, 20, 23, 31, 33, 34, 37, 38], "mai": [0, 8, 9, 12, 15, 21, 27, 37, 38], "impur": [0, 5, 9, 10, 11, 13, 14, 15, 17, 19, 23, 26, 32, 35], "solver": [0, 3, 4, 7, 8, 10, 12, 13, 14, 15, 17, 19, 20, 23, 24, 26, 31, 32, 33, 34], "list": [0, 7, 8, 9, 14, 15, 19, 20, 23, 24], "below": [0, 3, 4, 5, 9, 11, 19, 23, 24, 25, 27, 31, 33, 34, 37, 38], "cthyb": [0, 6, 7, 8, 11, 15, 17, 19, 32, 33, 34, 35, 39, 41, 42, 43], "hubbardi": [0, 13], "alp": [0, 6, 15, 17, 19, 33, 34, 35, 37, 38, 41], "ct": [0, 6, 15, 17, 31, 33, 34, 35, 38, 39, 41, 42, 43], "hyb": [0, 6, 15, 17, 31, 33, 34, 35, 41], "segment": [0, 6, 15, 17, 27], "For": [0, 4, 5, 7, 8, 11, 12, 13, 15, 19, 20, 21, 22, 24, 27, 31, 34, 35, 37, 38, 41, 43], "some": [0, 5, 8, 14, 15, 19, 27, 31, 38, 42, 43, 44], "them": [0, 7, 9, 12, 15, 21, 43], "thei": [0, 43], "provid": [0, 5, 11, 15, 28, 38], "entri": [0, 29], "each": [0, 12, 19, 20, 23, 24, 25, 27, 35, 37, 38], "can": [0, 1, 2, 3, 4, 5, 7, 8, 9, 10, 12, 15, 19, 20, 21, 22, 23, 24, 25, 28, 31, 33, 34, 35, 37, 38, 39, 40, 41, 42, 43], "download": [0, 15, 40, 41, 43], "sourc": [0, 15, 28], "code": [0, 1, 9, 14, 15, 17, 23, 27, 41], "program": [0, 1, 3, 4, 5, 9, 11, 14, 15, 17, 19, 23, 29, 35, 37, 38, 39, 40, 42, 43], "e": [0, 4, 5, 7, 8, 12, 14, 20, 27, 35, 38, 39, 42, 43], "without": [0, 12, 14, 19, 20, 24, 35], "ani": [0, 12, 27, 35], "warranti": 0, "kind": [0, 23, 24, 31], "particular": [0, 33, 34], "its": 0, "contributor": 0, "take": [0, 27, 35, 37, 38], "respons": 0, "possibl": [0, 24, 27], "bug": [0, 15, 28], "improp": 0, "includ": [0, 5, 9, 12, 15, 19, 20, 23, 24, 28, 42, 43, 44], "those": [0, 14, 35], "result": [0, 8, 9, 11, 12, 14, 19, 24, 27, 35, 37, 38, 39, 41, 42, 43], "incorrect": 0, "scientif": 0, "git_branch_nam": [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44], "method": [1, 3, 5, 11, 12, 17, 19, 27, 31, 38], "obtain": [1, 3, 4, 5, 8, 11, 12, 23, 24, 27, 31, 38, 39, 42, 43], "real": [1, 2, 3, 4, 5, 12, 18, 19, 24, 37, 38], "frequenc": [1, 2, 3, 4, 5, 8, 19, 23, 24, 31, 35, 37, 38], "green": [1, 3, 8, 9, 11, 12, 23, 27, 35, 37, 38], "function": [1, 2, 3, 5, 8, 9, 10, 11, 17, 23, 27, 32, 35, 39, 42], "imaginari": [1, 3, 4, 12, 18, 19, 23, 38], "dcore_anacont": [1, 3, 4, 17, 19, 23, 31, 32, 34], "perform": [1, 2, 3, 4, 5, 12, 14, 15, 24, 27, 35, 37, 38, 39, 40, 42, 43], "pade": [1, 4, 5, 17, 38, 39, 41, 42, 43], "approxim": [1, 4, 5, 6, 11, 17, 33, 34, 37, 38], "spars": [1, 17, 38], "model": [1, 3, 5, 7, 8, 11, 12, 14, 17, 20, 22, 24, 25, 27, 31, 32, 39, 41, 42, 43], "user": [1, 5, 10, 14, 15, 39, 42], "also": [1, 2, 8, 15, 24, 27, 31, 38], "extern": [1, 5, 17, 19, 20, 23], "how": [1, 3, 6, 10, 12, 17, 23, 33, 34, 35, 37, 38], "an": [1, 3, 4, 5, 10, 11, 12, 15, 17, 19, 20, 22, 23, 31, 33, 34, 35, 37, 38], "ac": [1, 5, 17, 23], "self": [2, 3, 4, 5, 9, 10, 12, 19, 23, 24, 31, 32, 35, 37], "energi": [2, 3, 4, 5, 9, 10, 12, 19, 23, 24, 32, 35, 37], "matsubara": [2, 3, 4, 5, 12, 19, 24, 35, 38], "onli": [2, 7, 8, 12, 14, 19, 20, 21, 31, 33, 34], "thing": 2, "need": [2, 5, 11, 12, 15, 19, 20, 24, 25, 27, 31, 34, 38], "do": [2, 23, 24, 27, 31, 37, 38], "write": [2, 14, 21], "numpi": [2, 20, 23, 24], "binari": [2, 15, 20, 24], "store": [2, 8, 9, 19, 23, 24, 38], "so": [2, 19, 23, 25, 43], "load": [2, 35, 37, 38], "import": [2, 9, 21], "np": [2, 12, 15, 19, 24, 31, 33, 34, 35, 37, 38, 40, 41, 43], "return": [2, 9, 10], "object": 2, "dictionari": [2, 9, 22], "kei": 2, "type": [2, 4, 7, 19, 20, 23, 27, 39, 42], "descript": [2, 8, 18, 19, 23, 24, 42, 43, 44], "beta": [2, 3, 4, 9, 12, 14, 19, 20, 23, 24, 33, 35, 37, 39, 41, 42, 43], "float": [2, 3, 4, 11, 19, 27, 38], "invers": [2, 12, 19, 39, 42, 43], "temperatur": [2, 11, 19, 33, 34], "iwn": 2, "arrai": [2, 20], "complex": [2, 23], "data": [2, 3, 4, 18, 19, 21, 23, 29, 31, 35, 37, 38], "th": [2, 19], "inequival": [2, 19, 20, 22, 25, 33, 34], "shell": [2, 3, 7, 8, 19, 20, 22, 23, 24, 25, 33, 34], "hartree_fock": 2, "hartre": [2, 39, 42], "fock": 2, "term": [2, 4, 22, 23], "here": [2, 9, 15, 22, 24, 35, 38], "n_": [2, 3, 11, 20, 24, 31], "omega": [2, 3, 4, 11, 12, 23, 24, 31], "time": [2, 4, 5, 12, 19, 20, 27, 31, 35, 37, 38, 39, 41, 42, 43], "text": [2, 3, 14, 20, 33, 34, 35, 37, 38], "orb": [2, 11, 24], "where": [2, 3, 4, 11, 12, 19, 20, 23, 31, 40, 43], "number": [2, 3, 4, 8, 12, 15, 19, 23, 24, 25, 27, 28, 31, 33, 35, 37, 38, 39, 42, 43], "orbit": [2, 3, 7, 12, 19, 20, 23, 24, 27, 29, 31, 33, 35, 37, 38, 43], "h": [2, 7, 8, 19, 20, 24, 27, 31], "f": [2, 19], "_": [2, 3, 11, 20], "ik": 2, "sum_": [2, 11, 19, 20, 24], "jl": 2, "u_": [2, 9, 19, 20], "ijkl": [2, 9], "left": [2, 4, 24, 37, 38, 41], "langl": [2, 19], "c": [2, 11, 12, 13, 20, 33, 34, 39, 42], "dagger_j": 2, "c_l": 2, "right": [2, 4, 24, 37, 38, 41], "rangl": 2, "format": [2, 4, 5, 14, 17, 20, 22, 24, 25, 31, 33, 34, 35, 37, 38, 39, 42, 43], "one": [2, 5, 7, 10, 12, 13, 15, 18, 20, 21, 24, 27, 31, 34, 35, 38], "simpl": [3, 39, 42], "wide": 3, "base": [3, 14, 25, 39, 42], "assumpt": 3, "ration": 3, "implement": [3, 4, 6, 7, 11, 13, 15, 17, 20, 22, 27, 35], "common": [3, 4], "paramet": [3, 4, 5, 7, 8, 11, 13, 23, 24, 31, 33, 34, 38, 39, 41, 42, 43], "specifi": [3, 4, 5, 7, 12, 19, 20, 21, 22, 24, 25, 27, 28, 31, 35, 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24, 35], "pi": [3, 18, 31, 33, 34], "2n": 3, "le": 3, "omega_": 3, "min": [3, 35, 39, 41, 42], "max": [3, 19, 39, 42], "replac": [3, 15, 19, 23, 34, 35, 38], "otherwis": [3, 8, 31], "default": [3, 7, 11, 12, 15, 19, 24, 25, 31, 39, 42], "valu": [3, 4, 11, 15, 19, 23, 24, 27, 31, 35, 37, 38], "Then": [3, 7, 8, 9, 11, 12, 27, 31, 37, 38, 39, 40, 42, 43], "calcul": [3, 4, 10, 12, 14, 19, 21, 27, 31, 32, 35, 37, 38], "loop": [3, 11, 19, 24, 32], "less": 3, "than": [3, 4, 25, 27, 38, 43], "all": [3, 7, 9, 11, 20, 21, 23, 24, 25, 28, 31], "shift": [3, 19, 24, 31], "input": [3, 4, 7, 8, 9, 11, 12, 14, 15, 17, 20, 23, 24, 27, 33, 34, 35, 37, 38, 40, 43], "hubbard": [3, 4, 5, 6, 11, 14, 15, 17, 19, 20, 32, 34, 35], "squar": [3, 4, 5, 11, 19, 21, 31, 34, 37, 38], "lattic": [3, 4, 5, 11, 12, 31, 32, 35, 37, 38, 39, 41, 42, 43], "pomerol": [3, 4, 6, 15, 17, 19, 38], "ini": [3, 4, 9, 11, 12, 23, 24, 31, 33, 34, 35, 37, 38, 39, 41, 42, 43], "seednam": [3, 4, 11, 12, 19, 21, 23, 24, 27, 33, 34, 35, 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"interaction-slater-uj"]], "interaction = respack": [[20, "interaction-respack"]], "interaction = file": [[20, "interaction-file"]], "density_density option": [[20, "density-density-option"]], "Predefined models": [[21, "predefined-models"]], "Wannier90 format": [[21, "wannier90-format"]], "Connection to external programs": [[21, "connection-to-external-programs"]], "Output-file format": [[23, "output-file-format"]], "dcore_pre": [[23, "dcore-pre"], [27, "dcore-pre"]], "dcore": [[23, "dcore"], [27, "dcore"]], "dcore_check": [[23, "dcore-check"], [27, "dcore-check"]], "Todo": [[23, "id1"], [23, "id2"], [24, "id1"], [24, "id2"], [29, null], [29, null], [29, null], [29, null], [29, null], [36, "id1"]], "dcore_spectrum": [[23, "dcore-spectrum"]], "Programs": [[24, "programs"]], "Pre-processing : dcore_pre": [[24, "pre-processing-dcore-pre"]], "Main program : dcore": [[24, "main-program-dcore"]], "Convergence-check : dcore_check": [[24, "convergence-check-dcore-check"]], "Analytic continuation : dcore_anacont": [[24, "analytic-continuation-dcore-anacont"]], "Spectral functions : dcore_spectrum": [[24, "spectral-functions-dcore-spectrum"]], "Online help": [[24, "online-help"]], "Examples": [[25, "examples"]], "cubic harmonics for p orbitals": [[25, "cubic-harmonics-for-p-orbitals"]], "cubic harmonics for d orbitals": [[25, "cubic-harmonics-for-d-orbitals"]], "cubic harmonics for f orbitals": [[25, "cubic-harmonics-for-f-orbitals"]], "d-eg orbitals": [[25, "d-eg-orbitals"]], "d-t2g orbitals": [[25, "d-t2g-orbitals"]], "d-(xy, x^2-y^2) orbitals": [[25, "d-xy-x-2-y-2-orbitals"]], "spherical harmonics for p orbitals": [[25, "spherical-harmonics-for-p-orbitals"]], "spherical harmonics for d orbitals": [[25, "spherical-harmonics-for-d-orbitals"]], "spherical harmonics for f orbitals": [[25, "spherical-harmonics-for-f-orbitals"]], "j-jz basis for p orbitals": [[25, "j-jz-basis-for-p-orbitals"]], "j-jz basis for d orbitals": [[25, "j-jz-basis-for-d-orbitals"]], "j-jz basis for f orbitals": [[25, "j-jz-basis-for-f-orbitals"]], "j=5/2 for f orbitals": [[25, "j-5-2-for-f-orbitals"]], "Support": [[26, "support"]], "FAQ/Troubleshooting": [[27, "faq-troubleshooting"]], "General": [[27, "general"]], "Can DCore compute the double occupancy?": [[27, "can-dcore-compute-the-double-occupancy"]], "Can DCore compute the internal energy?": [[27, "can-dcore-compute-the-internal-energy"]], "When should I re-execute dcore_pre?": [[27, "when-should-i-re-execute-dcore-pre"]], "How should I judge convergence of the DMFT loop?": [[27, "how-should-i-judge-convergence-of-the-dmft-loop"]], "The DMFT loop does not converge": [[27, "the-dmft-loop-does-not-converge"]], "Can I enforce zero magnetic moment?": [[27, "can-i-enforce-zero-magnetic-moment"]], "Can I fix the sign of the magnetic moment in ordered states?": [[27, "can-i-fix-the-sign-of-the-magnetic-moment-in-ordered-states"]], "Can I set an initial self-energy for the DMFT loop?": [[27, "can-i-set-an-initial-self-energy-for-the-dmft-loop"]], "Can I change the file format for figures?": [[27, "can-i-change-the-file-format-for-figures"]], "What is the difference between ALPS/CT-HYB and TRIQS/cthyb?": [[27, "what-is-the-difference-between-alps-ct-hyb-and-triqs-cthyb"]], "Solver-dependent parameter is not recognized": [[27, "solver-dependent-parameter-is-not-recognized"]], "Can I use my impurity solver?": [[27, "can-i-use-my-impurity-solver"]], "Reporting issues": [[28, "reporting-issues"]], "TODO list": [[29, "todo-list"]], "Tools": [[30, "tools"]], "A(k,w) converter": [[31, "a-k-w-converter"]], "Tutorial": [[32, "tutorial"]], "Antiferromagnetic state in 3D Hubbard model": [[33, "antiferromagnetic-state-in-3d-hubbard-model"]], "Define lattice model": [[33, "define-lattice-model"], [34, "define-lattice-model"]], "Generate initial guess for self-energy": [[33, "generate-initial-guess-for-self-energy"], [34, "generate-initial-guess-for-self-energy"]], "Self-consistent 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"downfolding-with-respack-srvo3"]], "Dielectric matrix and Effective interaction": [[43, "dielectric-matrix-and-effective-interaction"]], "Running the DMFT calculation: dcore": [[43, "running-the-dmft-calculation-dcore"]]}, "indexentries": {"dfttools": [[0, "index-0"]], "dcore": [[0, "module-dcore"]], "module": [[0, "module-dcore"]]}})
\ No newline at end of file