You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
1 line
13 KiB
1 line
13 KiB
Search.setIndex({"alltitles": {"Bibliography": [[0, null]], "Changelog": [[1, null]], "Citing grogupy": [[2, null]], "Command line usage": [[13, "command-line-usage"]], "Contributing to grogupy": [[3, null]], "Environment variables": [[4, null]], "Indices and tables": [[12, "indices-and-tables"]], "Introduction": [[13, null]], "Module contents": [[5, "module-grogupy"]], "Package": [[13, "package"]], "Quickstart": [[14, null]], "Submodules": [[5, "submodules"]], "Tutorials": [[15, null]], "grogupy package": [[5, null]], "grogupy.core module": [[6, null]], "grogupy.grogu module": [[7, null]], "grogupy.io module": [[8, null]], "grogupy.magnetism module": [[9, null]], "grogupy.utilities module": [[10, null]], "grogupy: Script for calculating magnetic interactions": [[12, null]], "installation": [[14, "installation"]], "src": [[11, null]]}, "docnames": ["bibliography", "changelog/index", "cite", "dev/index", "implementation/environment", "implementation/grogupy", "implementation/grogupy.core", "implementation/grogupy.grogu", "implementation/grogupy.io", "implementation/grogupy.magnetism", "implementation/grogupy.utilities", "implementation/modules", "index", "introduction", "quickstart/index", "tutorials/index"], "envversion": {"sphinx": 62, "sphinx.domains.c": 3, "sphinx.domains.changeset": 1, "sphinx.domains.citation": 1, "sphinx.domains.cpp": 9, "sphinx.domains.index": 1, "sphinx.domains.javascript": 3, "sphinx.domains.math": 2, "sphinx.domains.python": 4, "sphinx.domains.rst": 2, "sphinx.domains.std": 2, "sphinx.ext.viewcode": 1, "sphinxcontrib.bibtex": 9}, "filenames": ["bibliography.rst", "changelog/index.rst", "cite.rst", "dev/index.rst", "implementation/environment.rst", "implementation/grogupy.rst", "implementation/grogupy.core.rst", "implementation/grogupy.grogu.rst", "implementation/grogupy.io.rst", "implementation/grogupy.magnetism.rst", "implementation/grogupy.utilities.rst", "implementation/modules.rst", "index.rst", "introduction.rst", "quickstart/index.rst", "tutorials/index.rst"], "indexentries": {"blow_up_orbindx() (in module grogupy.magnetism)": [[9, "grogupy.magnetism.blow_up_orbindx", false]], "build_hh_ss() (in module grogupy.core)": [[6, "grogupy.core.build_hh_ss", false]], "calc_vu() (in module grogupy.core)": [[6, "grogupy.core.calc_Vu", false]], "calculate_anisotropy_tensor() (in module grogupy.magnetism)": [[9, "grogupy.magnetism.calculate_anisotropy_tensor", false]], "calculate_exchange_tensor() (in module grogupy.magnetism)": [[9, "grogupy.magnetism.calculate_exchange_tensor", false]], "commutator() (in module grogupy.utilities)": [[10, "grogupy.utilities.commutator", false]], "crossm() (in module grogupy.utilities)": [[10, "grogupy.utilities.crossM", false]], "grogupy": [[5, "module-grogupy", false], [12, "module-grogupy", false]], "grogupy.core": [[6, "module-grogupy.core", false]], "grogupy.grogu": [[7, "module-grogupy.grogu", false]], "grogupy.io": [[8, "module-grogupy.io", false]], "grogupy.magnetism": [[9, "module-grogupy.magnetism", false]], "grogupy.utilities": [[10, "module-grogupy.utilities", false]], "hsk() (in module grogupy.utilities)": [[10, "grogupy.utilities.hsk", false]], "int_de_ke() (in module grogupy.utilities)": [[10, "grogupy.utilities.int_de_ke", false]], "load_pickle() (in module grogupy.io)": [[8, "grogupy.io.load_pickle", false]], "main() (in module grogupy.grogu)": [[7, "grogupy.grogu.main", false]], "make_contour() (in module grogupy.utilities)": [[10, "grogupy.utilities.make_contour", false]], "make_kset() (in module grogupy.utilities)": [[10, "grogupy.utilities.make_kset", false]], "module": [[5, "module-grogupy", false], [6, "module-grogupy.core", false], [7, "module-grogupy.grogu", false], [8, "module-grogupy.io", false], [9, "module-grogupy.magnetism", false], [10, "module-grogupy.utilities", false], [12, "module-grogupy", false]], "onsite_projection() (in module grogupy.core)": [[6, "grogupy.core.onsite_projection", false]], "parallel_gk() (in module grogupy.core)": [[6, "grogupy.core.parallel_Gk", false]], "parse_magnetic_entity() (in module grogupy.magnetism)": [[9, "grogupy.magnetism.parse_magnetic_entity", false]], "print_atoms_and_pairs() (in module grogupy.io)": [[8, "grogupy.io.print_atoms_and_pairs", false]], "print_job_description() (in module grogupy.io)": [[8, "grogupy.io.print_job_description", false]], "print_parameters() (in module grogupy.io)": [[8, "grogupy.io.print_parameters", false]], "print_runtime_information() (in module grogupy.io)": [[8, "grogupy.io.print_runtime_information", false]], "read_siesta_emin() (in module grogupy.utilities)": [[10, "grogupy.utilities.read_siesta_emin", false]], "remove_clutter_for_save() (in module grogupy.core)": [[6, "grogupy.core.remove_clutter_for_save", false]], "rotm() (in module grogupy.utilities)": [[10, "grogupy.utilities.RotM", false]], "rotma2b() (in module grogupy.utilities)": [[10, "grogupy.utilities.RotMa2b", false]], "save_pickle() (in module grogupy.io)": [[8, "grogupy.io.save_pickle", false]], "sequential_gk() (in module grogupy.core)": [[6, "grogupy.core.sequential_GK", false]], "setup_pairs_and_magnetic_entities() (in module grogupy.core)": [[6, "grogupy.core.setup_pairs_and_magnetic_entities", false]], "spin_tracer() (in module grogupy.magnetism)": [[9, "grogupy.magnetism.spin_tracer", false]], "tau_u() (in module grogupy.utilities)": [[10, "grogupy.utilities.tau_u", false]]}, "objects": {"": [[12, 0, 0, "-", "grogupy"]], "grogupy": [[6, 0, 0, "-", "core"], [7, 0, 0, "-", "grogu"], [8, 0, 0, "-", "io"], [9, 0, 0, "-", "magnetism"], [10, 0, 0, "-", "utilities"]], "grogupy.core": [[6, 1, 1, "", "build_hh_ss"], [6, 1, 1, "", "calc_Vu"], [6, 1, 1, "", "onsite_projection"], [6, 1, 1, "", "parallel_Gk"], [6, 1, 1, "", "remove_clutter_for_save"], [6, 1, 1, "", "sequential_GK"], [6, 1, 1, "", "setup_pairs_and_magnetic_entities"]], "grogupy.grogu": [[7, 1, 1, "", "main"]], "grogupy.io": [[8, 1, 1, "", "load_pickle"], [8, 1, 1, "", "print_atoms_and_pairs"], [8, 1, 1, "", "print_job_description"], [8, 1, 1, "", "print_parameters"], [8, 1, 1, "", "print_runtime_information"], [8, 1, 1, "", "save_pickle"]], "grogupy.magnetism": [[9, 1, 1, "", "blow_up_orbindx"], [9, 1, 1, "", "calculate_anisotropy_tensor"], [9, 1, 1, "", "calculate_exchange_tensor"], [9, 1, 1, "", "parse_magnetic_entity"], [9, 1, 1, "", "spin_tracer"]], "grogupy.utilities": [[10, 1, 1, "", "RotM"], [10, 1, 1, "", "RotMa2b"], [10, 1, 1, "", "commutator"], [10, 1, 1, "", "crossM"], [10, 1, 1, "", "hsk"], [10, 1, 1, "", "int_de_ke"], [10, 1, 1, "", "make_contour"], [10, 1, 1, "", "make_kset"], [10, 1, 1, "", "read_siesta_emin"], [10, 1, 1, "", "tau_u"]]}, "objnames": {"0": ["py", "module", "Python module"], "1": ["py", "function", "Python function"]}, "objtypes": {"0": "py:module", "1": "py:function"}, "terms": {"": 6, "0": 10, "1": [9, 10, 13], "10": 10, "150": 10, "1e": 10, "2": [9, 10], "20": 10, "3": [9, 10], "42": 10, "93": 10, "96": 10, "A": [6, 8, 10], "If": 10, "It": [6, 8, 9, 10], "NO": 6, "The": [6, 9, 10, 13], "These": 9, "abov": 10, "act": 10, "all": [6, 10], "along": [6, 10], "an": [9, 10], "angl": 10, "angular": 9, "anisotropi": 9, "ar": [9, 10], "arbitrari": 10, "arg": [6, 8, 9, 10], "argument": 10, "around": [6, 10], "arrai": 10, "array_lik": [6, 9, 10], "atom": 9, "awai": 6, "ax": 6, "axi": 10, "b": 10, "background": 12, "base": [6, 10, 12, 13], "basi": 10, "basic": [6, 12], "befor": 6, "blow": 9, "blow_up_orbindx": [5, 9, 11], "box": [6, 9, 10], "brillouin": 10, "build": 6, "build_hh_ss": [5, 6, 11], "c": 9, "calc_vu": [5, 6, 11], "calcul": [6, 9, 10], "calculate_anisotropy_tensor": [5, 9, 11], "calculate_exchange_tensor": [5, 9, 11], "can": [12, 14], "case": 6, "ccont": 10, "cell": 9, "channel": 9, "class": [6, 10], "come": [1, 2, 3, 4, 13, 14, 15], "commut": [5, 10, 11], "complet": [6, 9], "complex": 10, "constant": 10, "contain": [6, 8, 9, 10], "content": 11, "contour": [6, 10], "convent": 9, "coordin": 6, "core": [5, 11], "creat": 6, "cross": 10, "crossm": [5, 10, 11], "cutoff": 10, "d": 9, "data": [6, 8], "default": [9, 10], "defin": 9, "definit": 10, "depend": [9, 10], "describ": 10, "descript": [8, 12], "detail": 12, "dft": 12, "dh": [6, 9], "dict": [6, 8, 9], "dictionari": [6, 8], "dimens": 10, "dir": 10, "direct": 10, "distribut": 10, "dm": 9, "document": 13, "doe": 10, "dose": 6, "down": 9, "dx": 9, "dy": 9, "dz": 9, "dzyaloshinskii": 9, "eig": 10, "eigenvalu": 10, "eigfil": 10, "either": 10, "element": [9, 10], "emax": 10, "emin": 10, "energi": [6, 9, 10], "entiti": [6, 8, 9], "enum": 10, "ep": 10, "equat": 10, "eran": 6, "eset": 6, "exchang": 9, "extract": 9, "faster": 10, "fermi": 10, "file": 10, "fill": 6, "first": [6, 10], "flatten": 9, "float": [9, 10], "form": [9, 10], "format": 13, "formula": 10, "from": [6, 8, 9, 10, 14], "function": [6, 9, 10], "furthermor": 6, "gauss": 10, "gener": [10, 12], "given": [6, 9, 10], "gk": 6, "go": 13, "green": 6, "grid": 10, "grogu": [5, 8, 9, 11, 12], "grogupi": [11, 14], "groupi": 12, "guid": 12, "h": [6, 10], "hamiltonian": [6, 9, 10], "here": 12, "hh": 6, "hk": [6, 10], "hold": 10, "how": 12, "hsk": [5, 10, 11], "http": 14, "i": [6, 9, 10, 12], "idx": 6, "idx1": 6, "idx2": 6, "implement": 12, "index": [6, 9, 10, 12, 14], "indic": 9, "infil": 8, "inform": [6, 8, 10], "initi": 6, "inspir": 13, "instal": 13, "int": [6, 10], "int_de_k": [5, 10, 11], "integ": 9, "integr": 10, "invers": 6, "io": [5, 11], "isotrop": 9, "j": 9, "j_": 9, "j_iso": 9, "job": 8, "jxx": 9, "jxy": 9, "jxz": 9, "jyi": 9, "jyx": 9, "jyz": 9, "jzx": 9, "jzy": 9, "jzz": 9, "k": [6, 9, 10], "kset": 10, "kwarg": 9, "l": 9, "last": 6, "lattic": 10, "legendr": 10, "level": [6, 10], "list": [9, 10], "load": 8, "load_pickl": [5, 8, 11], "local": 6, "lowest": 10, "m": [9, 14], "mag_ent": 9, "magnet": [5, 6, 8, 11], "magnetic interact": 12, "magnetic_ent": [6, 8], "main": [5, 7, 11], "make": 9, "make_contour": [5, 10, 11], "make_kset": [5, 10, 11], "mathemat": 10, "matlab": 12, "matric": 10, "matrix": [6, 9, 10], "maximum": 10, "method": 10, "minimum": 10, "modul": [11, 12], "momentum": 9, "more": [10, 12], "morilla": 9, "n": 6, "need": 6, "none": 9, "np": [6, 9, 10], "number": [6, 10], "numer": 10, "numk": 10, "numpi": 10, "onsite_project": [5, 6, 11], "oper": 9, "option": [9, 10], "orb_indic": 9, "orbit": [6, 9], "order": 6, "org": 14, "origin": 10, "out": 8, "outfil": 8, "output": 9, "over": 6, "overlap": [6, 10], "p": 10, "packag": 11, "page": 12, "pair": [6, 8, 9], "parallel_gk": [5, 6, 11], "paramet": [6, 8, 10], "parse_magnetic_ent": [5, 9, 11], "path": [8, 10], "pauli": [9, 10], "perturb": 6, "physic": [6, 9, 12], "pickl": 8, "pip": 14, "point": [6, 10], "pont": 10, "post": 6, "potenti": 6, "print": 8, "print_atoms_and_pair": [5, 8, 11], "print_job_descript": [5, 8, 11], "print_paramet": [5, 8, 11], "print_runtime_inform": [5, 8, 11], "process": 6, "produc": [6, 9], "product": 10, "project": 6, "properti": 10, "pypi": 14, "python": 12, "python3": 14, "quadratur": 10, "quick": 12, "quickstart": 12, "r": 10, "read": [6, 10], "read_siesta_emin": [5, 10, 11], "reduc": 6, "relev": [9, 10], "remov": 6, "remove_clutter_for_sav": [5, 6, 11], "renorm": 9, "repres": 10, "represent": [6, 9], "restructur": 6, "result": 10, "return": [6, 8, 9, 10], "rotat": [6, 10], "rotm": [5, 10, 11], "rotma2b": [5, 10, 11], "run": 10, "runtim": 8, "same": 6, "sampl": [6, 10], "save": [6, 8], "save_pickl": [5, 8, 11], "sc_off": 10, "search": 12, "second": [6, 10], "seen": 12, "sens": 10, "sequenc": 9, "sequenti": 6, "sequential_gk": [5, 6, 11], "set": [6, 10], "setup_pairs_and_magnetic_ent": [5, 6, 11], "shape": 10, "shorthand": 10, "siesta": [10, 12], "simpl": [10, 14], "simul": [6, 8], "simulation_paramet": [6, 8], "singl": 10, "sisl": [6, 9, 10, 13], "site": 6, "sk": [6, 10], "slice": 6, "small": 10, "so": 10, "some": 6, "soon": [1, 2, 3, 4, 13, 14, 15], "sophist": 10, "sourc": [6, 7, 8, 9, 10], "speed": 10, "spin": [6, 9, 10], "spin_trac": [5, 9, 11], "src": 12, "ss": [6, 10], "start": 12, "str": [8, 10], "structur": 6, "submodul": 11, "supercel": [6, 10], "symmetr": 9, "tag": 6, "take": 9, "tau_u": [5, 10, 11], "teh": 10, "tensor": 9, "test": 14, "thei": 10, "theoret": 12, "theta": 10, "thi": 9, "three": 10, "throw": 6, "time": [6, 8], "total": 10, "tr": 9, "trace": [9, 10], "traceabl": 9, "tracer": 9, "trapz": 10, "tu": 6, "tupl": 10, "tutori": 12, "two": [6, 10], "u": [6, 10], "uniformli": 10, "unimport": 6, "unit": [9, 10], "up": [9, 10], "url": 14, "us": [6, 9, 10, 12], "util": [5, 9, 11], "valu": 10, "vector": 10, "version": 10, "via": 14, "vu1": 6, "vu2": 6, "wa": 13, "we": 10, "weight": 10, "where": [6, 10], "wrapper": 10, "x": [9, 10], "xyz": 10, "y": [9, 10], "z": [9, 10], "zone": 10}, "titles": ["Bibliography", "Changelog", "Citing grogupy", "Contributing to grogupy", "Environment variables", "grogupy package", "grogupy.core module", "grogupy.grogu module", "grogupy.io module", "grogupy.magnetism module", "grogupy.utilities module", "src", "grogupy: Script for calculating magnetic interactions", "Introduction", "Quickstart", "Tutorials"], "titleterms": {"bibliographi": 0, "calcul": 12, "changelog": 1, "cite": 2, "command": 13, "content": 5, "contribut": 3, "core": 6, "environ": 4, "grogu": 7, "grogupi": [2, 3, 5, 6, 7, 8, 9, 10, 12], "indic": 12, "instal": 14, "interact": 12, "introduct": 13, "io": 8, "line": 13, "magnet": [9, 12], "modul": [5, 6, 7, 8, 9, 10], "packag": [5, 13], "quickstart": 14, "script": 12, "src": 11, "submodul": 5, "tabl": 12, "tutori": 15, "usag": 13, "util": 10, "variabl": 4}}) |