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