From 6c4cce239cded83ab05bab17aae3767e6a38e80e Mon Sep 17 00:00:00 2001 From: mVMC Developers Date: Sun, 13 Oct 2024 08:39:02 +0000 Subject: [PATCH] Deploy docs to develop by GitHub Actions triggered by d73d06bd529d3b2573f38eb5817c4a5f52971006 --- doc/develop/en/_sources/expert.rst.txt | 120 +++++++++++------- doc/develop/en/_sources/intro.rst.txt | 6 +- .../en/_static/documentation_options.js | 2 +- doc/develop/en/acknowledge.html | 8 +- doc/develop/en/algorithm.html | 8 +- doc/develop/en/appendix.html | 8 +- doc/develop/en/expert.html | 36 +++--- doc/develop/en/fourier/contact.html | 8 +- doc/develop/en/fourier/format.html | 8 +- doc/develop/en/fourier/index.html | 8 +- doc/develop/en/fourier/overview.html | 8 +- doc/develop/en/fourier/tutorial.html | 8 +- doc/develop/en/fourier/util.html | 8 +- doc/develop/en/genindex.html | 8 +- doc/develop/en/index.html | 8 +- doc/develop/en/intro.html | 13 +- doc/develop/en/objects.inv | Bin 1575 -> 1575 bytes doc/develop/en/output.html | 8 +- doc/develop/en/search.html | 8 +- doc/develop/en/searchindex.js | 2 +- doc/develop/en/standard.html | 8 +- doc/develop/en/start.html | 8 +- doc/develop/en/tutorial.html | 8 +- doc/develop/en/wannier/contact.html | 8 +- doc/develop/en/wannier/format.html | 8 +- doc/develop/en/wannier/index.html | 8 +- doc/develop/en/wannier/overview.html | 8 +- doc/develop/en/wannier/parameter.html | 8 +- doc/develop/en/wannier/tutorial.html | 8 +- doc/develop/ja/_sources/expert.rst.txt | 113 +++++++++++------ doc/develop/ja/_sources/intro.rst.txt | 4 +- .../ja/_static/documentation_options.js | 2 +- doc/develop/ja/acknowledge.html | 8 +- doc/develop/ja/algorithm.html | 8 +- doc/develop/ja/appendix.html | 8 +- doc/develop/ja/expert.html | 12 +- doc/develop/ja/fourier/contact.html | 8 +- doc/develop/ja/fourier/format.html | 8 +- doc/develop/ja/fourier/index.html | 8 +- doc/develop/ja/fourier/overview.html | 8 +- doc/develop/ja/fourier/tutorial.html | 8 +- doc/develop/ja/fourier/util.html | 8 +- doc/develop/ja/genindex.html | 8 +- doc/develop/ja/index.html | 8 +- doc/develop/ja/intro.html | 11 +- doc/develop/ja/objects.inv | Bin 1839 -> 1839 bytes doc/develop/ja/output.html | 8 +- doc/develop/ja/search.html | 8 +- doc/develop/ja/searchindex.js | 2 +- doc/develop/ja/standard.html | 8 +- doc/develop/ja/start.html | 8 +- doc/develop/ja/tutorial.html | 8 +- doc/develop/ja/wannier/contact.html | 8 +- doc/develop/ja/wannier/format.html | 8 +- doc/develop/ja/wannier/index.html | 8 +- doc/develop/ja/wannier/overview.html | 8 +- doc/develop/ja/wannier/parameter.html | 8 +- doc/develop/ja/wannier/tutorial.html | 8 +- 58 files changed, 373 insertions(+), 302 deletions(-) diff --git a/doc/develop/en/_sources/expert.rst.txt b/doc/develop/en/_sources/expert.rst.txt index 30789d42..b578e16d 100644 --- a/doc/develop/en/_sources/expert.rst.txt +++ b/doc/develop/en/_sources/expert.rst.txt @@ -243,52 +243,80 @@ User rules - When the head of line is ``#``, the line is skipped. -======================== =================================================================================== -Keywords Details for corresponding files -======================== =================================================================================== -ModPara :math:`^*` Parameters for calculation. -LocSpin :math:`^*` Configurations of the local spins for Hamiltonian. -Trans Transfer and chemical potential for Hamiltonian. -InterAll Two-body interactions for Hamiltonian. -CoulombIntra CoulombIntra interactions. -CoulombInter CoulombInter interactions. -Hund Hund couplings. -PairHop Pair hopping couplings. -Exchange Exchange couplings. -Gutzwiller Gutzwiller factors. -Jastrow Charge Jastrow factors. -DH2 2-site doublon-holon correlation factors. -DH4 4-site doublon-holon correlation factors. -GeneralRBM_PhysLayer A part of the general RBM correlation factor including variational parameters - in a physical layer :math:`\alpha_{i\sigma}`. -GeneralRBM_HiddenLayer A part of the general RBM correlation factor including variational parameters - in a hidden layer :math:`h_{k}`. -GeneralRBM_PhysHidden A part of the general RBM correlation factor including variational parameters - which connect physical and hidden layers :math:`W_{i\sigma k}`. -Orbital :math:`^*` Pair orbital factors with anti-parallel spins :math:`f_{i\uparrow j\downarrow}`. -OrbitalAntiParallel Pair orbital factors with anti-parallel spins :math:`f_{i\uparrow j\downarrow}`. -OrbitalParallel Pair orbital factors with parallel spins :math:`f_{i\sigma j\sigma}`. -OrbitalGeneral Pair orbital factors :math:`f_{i\sigma_1 j\sigma_2}`. -TransSym :math:`^*` Translational and lattice symmetry operation. -InGutzwiller Initial values of Gutzwiller factors. -InJastrow Initial values of charge Jastrow factors. -InDH2 Initial values of 2-site doublon-holon correlation factors. -InDH4 Initial values of 4-site doublon-holon correlation factors. -InGeneralRBM_PhysLayer Initial values of variational parameters of the general RBM correlation factors - in a physical layer :math:`\alpha_{i\sigma}`. -InGeneralRBM_HiddenLayer Initial values of variational parameters of the general RBM correlation factors - in a hidden layer :math:`h_{k}`. -InGeneralRBM_PhysHidden Initial values of variational parameters of the general RBM correlation factors - which connect physical and hidden layers :math:`W_{i\sigma k}`. -InOrbital Initial values of pair orbital factors :math:`f_{i\uparrow j\downarrow}`. -InOrbitalAntiParallel Initial values of pair orbital factors :math:`f_{i\uparrow j\downarrow}`. -InOrbitalParallel Initial values of pair orbital factors :math:`f_{i\sigma j\sigma}`. -InOrbitalGeneral Initial values of pair orbital factors :math:`f_{i\sigma_1 j\sigma_2}`. -OneBodyG Output components for Green functions - :math:`\langle c_{i\sigma}^{\dagger}c_{j\sigma}\rangle` -TwoBodyG Output components for Correlation functions - :math:`\langle c_{i\sigma}^{\dagger}c_{j\sigma}c_{k\tau}^{\dagger}c_{l\tau}\rangle` -======================== =================================================================================== +.. list-table:: + :widths: 30 70 + :header-rows: 1 + + * - Keywords + - Details for corresponding files + * - ModPara :math:`^*` + - Parameters for calculation. + * - LocSpin :math:`^*` + - Configurations of the local spins for Hamiltonian. + * - Trans + - Transfer and chemical potential for Hamiltonian. + * - InterAll + - Two-body interactions for Hamiltonian. + * - CoulombIntra + - CoulombIntra interactions. + * - CoulombInter + - CoulombInter interactions. + * - Hund + - Hund couplings. + * - PairHop + - Pair hopping couplings. + * - Exchange + - Exchange couplings. + * - Gutzwiller + - Gutzwiller factors. + * - Jastrow + - Charge Jastrow factors. + * - DH2 + - 2-site doublon-holon correlation factors. + * - DH4 + - 4-site doublon-holon correlation factors. + * - GeneralRBM_PhysLayer + - A part of the general RBM correlation factor including variational parameters in a physical layer :math:`\alpha_{i\sigma}`. + * - GeneralRBM_HiddenLayer + - A part of the general RBM correlation factor including variational parameters in a hidden layer :math:`h_{k}`. + * - GeneralRBM_PhysHidden + - A part of the general RBM correlation factor including variational parameters which connect physical and hidden layers :math:`W_{i\sigma k}`. + * - Orbital :math:`^*` + - Pair orbital factors with anti-parallel spins :math:`f_{i\uparrow j\downarrow}`. + * - OrbitalAntiParallel + - Pair orbital factors with anti-parallel spins :math:`f_{i\uparrow j\downarrow}`. + * - OrbitalParallel + - Pair orbital factors with parallel spins :math:`f_{i\sigma j\sigma}`. + * - OrbitalGeneral + - Pair orbital factors :math:`f_{i\sigma_1 j\sigma_2}`. + * - TransSym :math:`^*` + - Translational and lattice symmetry operation. + * - InGutzwiller + - Initial values of Gutzwiller factors. + * - InJastrow + - Initial values of charge Jastrow factors. + * - InDH2 + - Initial values of 2-site doublon-holon correlation factors. + * - InDH4 + - Initial values of 4-site doublon-holon correlation factors. + * - InGeneralRBM_PhysLayer + - Initial values of variational parameters of the general RBM correlation factors in a physical layer :math:`\alpha_{i\sigma}`. + * - InGeneralRBM_HiddenLayer + - Initial values of variational parameters of the general RBM correlation factors in a hidden layer :math:`h_{k}`. + * - InGeneralRBM_PhysHidden + - Initial values of variational parameters of the general RBM correlation factors which connect physical and hidden layers :math:`W_{i\sigma k}`. + * - InOrbital + - Initial values of pair orbital factors :math:`f_{i\uparrow j\downarrow}`. + * - InOrbitalAntiParallel + - Initial values of pair orbital factors :math:`f_{i\uparrow j\downarrow}`. + * - InOrbitalParallel + - Initial values of pair orbital factors :math:`f_{i\sigma j\sigma}`. + * - InOrbitalGeneral + - Initial values of pair orbital factors :math:`f_{i\sigma_1 j\sigma_2}`. + * - OneBodyG + - Output components for Green functions :math:`\langle c_{i\sigma}^{\dagger}c_{j\sigma}\rangle` + * - TwoBodyG + - Output components for Correlation functions :math:`\langle c_{i\sigma}^{\dagger}c_{j\sigma}c_{k\tau}^{\dagger}c_{l\tau}\rangle` ModPara file (modpara.def) ~~~~~~~~~~~~~~~~~~~~~~~~~~ diff --git a/doc/develop/en/_sources/intro.rst.txt b/doc/develop/en/_sources/intro.rst.txt index 68d2631c..1da896e8 100644 --- a/doc/develop/en/_sources/intro.rst.txt +++ b/doc/develop/en/_sources/intro.rst.txt @@ -102,6 +102,8 @@ Contributors This software is developed by following contributors. +- ver.1.3.0 (released at 2024/10/11) + - ver.1.2.0 (released at 2021/11/22) - ver.1.1.0 (released at 2019/11/15) @@ -165,9 +167,9 @@ Operating environment mVMC is tested in the following platform: -- The supercomputer system-B sekirei in ISSP +- The supercomputer system-B ohtaka in ISSP -- The supercomputer system-C enaga in ISSP +- The supercomputer system-C kugui in ISSP - OpenMPI + Intel Compiler + MKL diff --git a/doc/develop/en/_static/documentation_options.js b/doc/develop/en/_static/documentation_options.js index edac509f..46dea9bb 100644 --- a/doc/develop/en/_static/documentation_options.js +++ b/doc/develop/en/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: '1.2.0', + VERSION: '1.3.0', LANGUAGE: 'en', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/doc/develop/en/acknowledge.html b/doc/develop/en/acknowledge.html index ecbea1ba..3f08112c 100644 --- a/doc/develop/en/acknowledge.html +++ b/doc/develop/en/acknowledge.html @@ -5,11 +5,11 @@ - Acknowledgement — mVMC 1.2.0 documentation + Acknowledgement — mVMC 1.3.0 documentation - + @@ -26,7 +26,7 @@

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    User rules#, the line is skipped.

    ++++ @@ -272,16 +276,13 @@

    User rules

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    User rules

    - + - + - + @@ -335,12 +333,10 @@

    User rules\(f_{i\sigma_1 j\sigma_2}\).

    - + - +

    Keywords

    Details for corresponding files

    GeneralRBM_PhysLayer

    A part of the general RBM correlation factor including variational parameters -in a physical layer \(\alpha_{i\sigma}\).

    A part of the general RBM correlation factor including variational parameters in a physical layer \(\alpha_{i\sigma}\).

    GeneralRBM_HiddenLayer

    A part of the general RBM correlation factor including variational parameters -in a hidden layer \(h_{k}\).

    A part of the general RBM correlation factor including variational parameters in a hidden layer \(h_{k}\).

    GeneralRBM_PhysHidden

    A part of the general RBM correlation factor including variational parameters -which connect physical and hidden layers \(W_{i\sigma k}\).

    A part of the general RBM correlation factor including variational parameters which connect physical and hidden layers \(W_{i\sigma k}\).

    Orbital \(^*\)

    Pair orbital factors with anti-parallel spins \(f_{i\uparrow j\downarrow}\).

    InGeneralRBM_PhysLayer

    Initial values of variational parameters of the general RBM correlation factors -in a physical layer \(\alpha_{i\sigma}\).

    Initial values of variational parameters of the general RBM correlation factors in a physical layer \(\alpha_{i\sigma}\).

    InGeneralRBM_HiddenLayer

    Initial values of variational parameters of the general RBM correlation factors -in a hidden layer \(h_{k}\).

    Initial values of variational parameters of the general RBM correlation factors in a hidden layer \(h_{k}\).

    InGeneralRBM_PhysHidden

    Initial values of variational parameters of the general RBM correlation factors -which connect physical and hidden layers \(W_{i\sigma k}\).

    Initial values of variational parameters of the general RBM correlation factors which connect physical and hidden layers \(W_{i\sigma k}\).

    InOrbital

    Initial values of pair orbital factors \(f_{i\uparrow j\downarrow}\).

    OneBodyG

    Output components for Green functions -\(\langle c_{i\sigma}^{\dagger}c_{j\sigma}\rangle\)

    Output components for Green functions \(\langle c_{i\sigma}^{\dagger}c_{j\sigma}\rangle\)

    TwoBodyG

    Output components for Correlation functions -\(\langle c_{i\sigma}^{\dagger}c_{j\sigma}c_{k\tau}^{\dagger}c_{l\tau}\rangle\)

    Output components for Correlation functions \(\langle c_{i\sigma}^{\dagger}c_{j\sigma}c_{k\tau}^{\dagger}c_{l\tau}\rangle\)
    @@ -2828,7 +2824,7 @@

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    This software is developed by following contributors.

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"list-file-for-input-files-namelist-def"]], "File format": [[3, "file-format"], [3, "id1"], [3, "id4"], [3, "id6"], [3, "id9"], [3, "id12"], [3, "id15"], [3, "id18"], [3, "id21"], [3, "id24"], [3, "id27"], [3, "id30"], [3, "id33"], [3, "id36"], [3, "id39"], [3, "id42"], [3, "id45"], [3, "id48"], [3, "id51"], [3, "id54"], [3, "id57"], [3, "id60"], [3, "id63"], [3, "id66"], [5, "file-format"], [12, "file-format"], [12, "id1"], [17, "file-format"]], "Parameters": [[3, "parameters"], [3, "id2"], [3, "id5"], [3, "id7"], [3, "id10"], [3, "id13"], [3, "id16"], [3, "id19"], [3, "id22"], [3, "id25"], [3, "id28"], [3, "id31"], [3, "id34"], [3, "id37"], [3, "id40"], [3, "id43"], [3, "id46"], [3, "id49"], [3, "id52"], [3, "id55"], [3, "id58"], [3, "id61"], [3, "id64"], [3, "id67"], [12, "parameters"], [12, "id2"]], "User rules": [[3, "user-rules"], [3, "id3"], [3, "id29"], [3, "id32"], [3, "id35"], [3, "id38"], [3, "id41"], [3, "id44"], [3, "id47"], [3, "id50"], [3, "id53"], [3, "id56"], [3, "id59"], [3, "id62"]], "ModPara file (modpara.def)": [[3, "modpara-file-modpara-def"]], "Keywords and parameters": [[3, "keywords-and-parameters"]], "LocSpin file (locspn.def)": [[3, "locspin-file-locspn-def"]], "Use rules": [[3, "use-rules"], [3, "id8"], [3, "id11"], [3, "id14"], [3, "id17"], [3, "id20"], [3, "id23"], [3, "id26"], [3, "id65"], [3, "id68"]], "Trans file (trans.def)": [[3, "trans-file-trans-def"]], "InterAll file": [[3, "interall-file"]], "CoulombIntra file (coulombintra.def)": [[3, "coulombintra-file-coulombintra-def"]], "CoulombInter file (coulombinter.def)": [[3, "coulombinter-file-coulombinter-def"]], "Hund file (hund.def)": [[3, "hund-file-hund-def"]], "PairHop file": [[3, "pairhop-file"]], "Exchange file (exchange.def)": [[3, "exchange-file-exchange-def"]], "Gutzwiller file (gutzwiller.def)": [[3, "gutzwiller-file-gutzwiller-def"]], "Jastrow file (jastrow.def)": [[3, "jastrow-file-jastrow-def"]], "DH2 file": [[3, "dh2-file"]], "DH4 file": [[3, "dh4-file"]], "GeneralRBM_PhysLayer file": [[3, "generalrbm-physlayer-file"]], "GeneralRBM_HiddenLayer file": [[3, "generalrbm-hiddenlayer-file"]], "GeneralRBM_PhysHidden file": [[3, "generalrbm-physhidden-file"]], "Orbital/OrbitalAntiParallel file (orbitalidx.def)": [[3, "orbital-orbitalantiparallel-file-orbitalidx-def"]], "OrbitalParallel file": [[3, "orbitalparallel-file"]], "OrbitalGeneral file": [[3, "orbitalgeneral-file"]], "TransSym file (qptransidx.def)": [[3, "transsym-file-qptransidx-def"]], "Files to set initial values of variational parameters": [[3, "files-to-set-initial-values-of-variational-parameters"]], "OneBodyG file (greenone.def)": [[3, "onebodyg-file-greenone-def"]], "TwoBodyG file (greentwo.def)": [[3, "twobodyg-file-greentwo-def"]], "Contact": [[4, "contact"], [16, "contact"]], "Geometry": [[5, "geometry"], [17, "geometry"]], "One- and Two-body correlation function in the site representation": [[5, "one-and-two-body-correlation-function-in-the-site-representation"]], "Specify the index of correlation function to be computed": [[5, "specify-the-index-of-correlation-function-to-be-computed"]], "Results of correlation function in the site representation": [[5, "results-of-correlation-function-in-the-site-representation"]], "Correlation functions on the k path": [[5, "correlation-functions-on-the-k-path"]], "gnuplot script": [[5, "gnuplot-script"]], "FermiSurfer file to display the isosurface of the momentum distribution": [[5, "fermisurfer-file-to-display-the-isosurface-of-the-momentum-distribution"]], "HPhi/mVMC Fourier-Transformation utility": [[6, "hphi-mvmc-fourier-transformation-utility"]], "Prerequisite": [[7, "prerequisite"], [14, "prerequisite"], [19, "prerequisite"]], "Supported quantities": [[7, "supported-quantities"]], "Tutorial": [[8, "tutorial"], [15, "tutorial"], [21, "tutorial"]], "Run HPhi/vmc.out": [[8, "run-hphi-vmc-out"]], "Fourier transformation of correlation functions": [[8, "fourier-transformation-of-correlation-functions"], [15, "fourier-transformation-of-correlation-functions"]], "Display correlation functions": [[8, "display-correlation-functions"]], "Behavior of greenr2k utility": [[9, "behavior-of-greenr2k-utility"]], "HPhi-Lanczos": [[9, "hphi-lanczos"]], "HPhi-TPQ": [[9, "hphi-tpq"]], "HPhi-Full diagonalization and LOBCG": [[9, "hphi-full-diagonalization-and-lobcg"]], "mVMC": [[9, "mvmc"]], "Manual for mVMC": [[10, "manual-for-mvmc"]], "What is mVMC?": [[11, "what-is-mvmc"]], "Overview of mVMC": [[11, "overview-of-mvmc"]], "License": [[11, "license"]], "Copyright": [[11, "copyright"]], "Contributors": [[11, "contributors"]], "Operating environment": [[11, "operating-environment"]], "Output files": [[12, "output-files"]], "Output file for variational parameters (***_opt.dat)": [[12, "output-file-for-variational-parameters-opt-dat"]], "Output files for variational parameters at each steps (xxx_var_yyy.dat)": [[12, "output-files-for-variational-parameters-at-each-steps-xxx-var-yyy-dat"]], "Output file for gutzwiller factors (***_gutzwiller_opt.dat)": [[12, "output-file-for-gutzwiller-factors-gutzwiller-opt-dat"]], "Output file for jastrow factors (***_jastrow_opt.dat)": [[12, "output-file-for-jastrow-factors-jastrow-opt-dat"]], "Output file for doublonHolon 2-site factors (***_doublonHolon2site_opt.dat)": [[12, "output-file-for-doublonholon-2-site-factors-doublonholon2site-opt-dat"]], "Output file for doublonHolon 4-site factors (***_doublonHolon4site_opt.dat)": [[12, "output-file-for-doublonholon-4-site-factors-doublonholon4site-opt-dat"]], "Output files for general RBM factors(***_generalRBM_physlayer_opt.dat, ***_generalRBM_hiddenlayer_opt.dat, ***_generalRBM_physhidden_opt.dat)": [[12, "output-files-for-general-rbm-factors-generalrbm-physlayer-opt-dat-generalrbm-hiddenlayer-opt-dat-generalrbm-physhidden-opt-dat"]], "Output file for pair orbitals (***_orbital_opt.dat)": [[12, "output-file-for-pair-orbitals-orbital-opt-dat"]], "xxx_out_yyy.dat": [[12, "xxx-out-yyy-dat"]], "xxx_SRinfo.dat.dat": [[12, "xxx-srinfo-dat-dat"]], "xxx_CalcTimer.dat": [[12, "xxx-calctimer-dat"]], "xxx_time_zzz.dat": [[12, "xxx-time-zzz-dat"]], "xxx_cisajs_yyy.dat": [[12, "xxx-cisajs-yyy-dat"]], "xxx_cisajscktalt_yyy.dat": [[12, "xxx-cisajscktalt-yyy-dat"]], "xxx_ls_out_yyy.dat": [[12, "xxx-ls-out-yyy-dat"]], "xxx_ls_cisajs_yyy.dat": [[12, "xxx-ls-cisajs-yyy-dat"]], "xxx_ls_cisajscktalt_yyy.dat": [[12, "xxx-ls-cisajscktalt-yyy-dat"]], "Input files for Standard mode": [[13, "input-files-for-standard-mode"]], "Parameters about the kind of a calculation": [[13, "parameters-about-the-kind-of-a-calculation"]], "Parameters for the lattice": [[13, "parameters-for-the-lattice"]], "Chain lattice": [[13, "chain-lattice"]], "Ladder lattice": [[13, "ladder-lattice"]], "Square lattice , Triangular lattice, Honeycomb lattice, Kagome lattice": [[13, "square-lattice-triangular-lattice-honeycomb-lattice-kagome-lattice"]], "Sublattice": [[13, "sublattice"]], "Parameters for the Hamiltonian": [[13, "parameters-for-the-hamiltonian"]], "Local terms": [[13, "local-terms"]], "Non-local terms for Ladder lattice": [[13, "non-local-terms-for-ladder-lattice"]], "Non-local terms for other than Ladder": [[13, "non-local-terms-for-other-than-ladder"]], "Parameters for the numerical condition": [[13, "parameters-for-the-numerical-condition"]], "How to use mVMC?": [[14, "how-to-use-mvmc"]], "Installation": [[14, "installation"]], "Using mVMCconfig.sh": [[14, "using-mvmcconfig-sh"]], "Using cmake": [[14, "using-cmake"]], "Directory structure": [[14, "directory-structure"]], "Basic usage": [[14, "basic-usage"]], "Printing version ID": [[14, "printing-version-id"]], "List of sample files": [[15, "list-of-sample-files"]], "Heisenberg model": [[15, "heisenberg-model"]], "Running": [[15, "running"]], "Output results": [[15, "output-results"]], "Calculation of Green functions": [[15, "calculation-of-green-functions"]], "Hopping, Coulomb, exchange integrals, charge densities": [[17, "hopping-coulomb-exchange-integrals-charge-densities"]], "Downfolding with Wannier functions": [[18, "downfolding-with-wannier-functions"]], "Input parameters for Standard mode": [[20, "input-parameters-for-standard-mode"]], "SCF calculation of charge density": [[21, "scf-calculation-of-charge-density"]], "(Optional) Band structure": [[21, "optional-band-structure"]], "Kohn-Sham orbitals for Wannier": [[21, "kohn-sham-orbitals-for-wannier"]], "Wannier function, dielectric function, effective interaction": [[21, "wannier-function-dielectric-function-effective-interaction"]], "Quantum lattice mode for HPhi/mVMC": [[21, "quantum-lattice-mode-for-hphi-mvmc"]]}, "indexentries": {}}) \ No newline at end of file diff --git a/doc/develop/en/standard.html b/doc/develop/en/standard.html index d4fcda28..a6436fd8 100644 --- a/doc/develop/en/standard.html +++ b/doc/develop/en/standard.html @@ -5,11 +5,11 @@ - Input files for Standard mode — mVMC 1.2.0 documentation + Input files for Standard mode — 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    • diff --git a/doc/develop/ja/_sources/expert.rst.txt b/doc/develop/ja/_sources/expert.rst.txt index fdfa9b85..2714ab12 100644 --- a/doc/develop/ja/_sources/expert.rst.txt +++ b/doc/develop/ja/_sources/expert.rst.txt @@ -243,44 +243,81 @@ - :math:`\#` で始まる行は読み飛ばされます。 -========================== =========================================================================================== - Keywords 対応するファイルの概要 -========================== =========================================================================================== - ModPara :math:`^*` 計算用のパラメータを指定します。 - LocSpin :math:`^*` 局在・遍歴スピンを指定します。 - Trans 一般的な一体相互作用を指定します。 - InterAll 一般的な二体相互作用を指定します。 - CoulombIntra 内部クーロン相互作用を指定します。 - CoulombInter サイト間クーロン相互作用を指定します。 - Hund フント結合を指定します。 - PairHop ペアホッピング相互作用を指定します。 - Exchange 交換相互作用を指定します。 - Gutzwiller 最適化するGutzwiller因子を設定します。 - Jastrow 最適化する電荷Jastrow因子を指定します。 - DH2 最適化する2サイトダブロン・ホロン相関因子を指定します。 - DH4 最適化する4サイトダブロン・ホロン相関因子を指定します。 - GeneralRBM_PhysLayer 一般的なRBM相関因子のうち、最適化する物理層での変分パラメータを指定します。 - GeneralRBM_HiddenLayer 一般的なRBM相関因子のうち、最適化する隠れ層での変分パラメータを指定します。 - GeneralRBM_PhysHidden 一般的なRBM相関因子のうち、最適化する物理層と隠れ層を繋ぐ変分パラメータを指定します。 - Orbital :math:`^*` 反平行のスピンを持つペア軌道因子を指定します。 - OrbitalAntiParallel 反平行のスピンを持つペア軌道因子を指定します。 - OrbitalParallel 平行のスピンを持つペア軌道因子を指定します。 - OrbitalGeneral ペア軌道因子を指定します。 - TransSym :math:`^*` 並進・格子対称演算子を設定します。 - InGutzwiller Gutzwiller因子の初期値を設定します。 - InJastrow 電荷Jastrow因子の初期値を設定します。 - InDH2 2サイトダブロン・ホロン相関因子の初期値を設定します。 - InDH4 4サイトダブロン・ホロン相関因子の初期値を設定します。 - InGeneralRBM_PhysLayer 一般的なRBM相関因子のうち、最適化する物理層での変分パラメータの初期値を設定します。 - InGeneralRBM_HiddenLayer 一般的なRBM相関因子のうち、最適化する隠れ層での変分パラメータの初期値を設定します。 - InGeneralRBM_PhysHidden 一般的なRBM相関因子のうち、最適化する物理層と隠れ層を繋ぐ変分パラメータの初期値を設定します。 - InOrbital ペア軌道因子 :math:`f_{i\uparrow j\downarrow}` の初期値を設定します。 - InOrbitalAntiParallel ペア軌道因子 :math:`f_{i\uparrow j\downarrow}` の初期値を設定します。 - InOrbitalParallel ペア軌道因子 :math:`f_{i\sigma j\sigma}` の初期値を設定します。 - InOrbitalGeneral ペア軌道因子 :math:`f_{i\sigma j\sigma'}` の初期値を設定します。 - OneBodyG 出力する一体グリーン関数を指定します。 - TwoBodyG 出力する二体グリーン関数を指定します。 -========================== =========================================================================================== + +.. list-table:: + :widths: 30 70 + :header-rows: 1 + + * - Keywords + - 対応するファイルの概要 + * - ModPara :math:`^*` + - 計算用のパラメータを指定します。 + * - LocSpin :math:`^*` + - 局在・遍歴スピンを指定します。 + * - Trans + - 一般的な一体相互作用を指定します。 + * - InterAll + - 一般的な二体相互作用を指定します。 + * - CoulombIntra + - 内部クーロン相互作用を指定します。 + * - CoulombInter + - サイト間クーロン相互作用を指定します。 + * - Hund + - フント結合を指定します。 + * - PairHop + - ペアホッピング相互作用を指定します。 + * - Exchange + - 交換相互作用を指定します。 + * - Gutzwiller + - 最適化するGutzwiller因子を設定します。 + * - Jastrow + - 最適化する電荷Jastrow因子を指定します。 + * - DH2 + - 最適化する2サイトダブロン・ホロン相関因子を指定します。 + * - DH4 + - 最適化する4サイトダブロン・ホロン相関因子を指定します。 + * - GeneralRBM_PhysLayer + - 一般的なRBM相関因子のうち、最適化する物理層での変分パラメータを指定します。 + * - GeneralRBM_HiddenLayer + - 一般的なRBM相関因子のうち、最適化する隠れ層での変分パラメータを指定します。 + * - GeneralRBM_PhysHidden + - 一般的なRBM相関因子のうち、最適化する物理層と隠れ層を繋ぐ変分パラメータを指定します。 + * - Orbital :math:`^*` + - 反平行のスピンを持つペア軌道因子を指定します。 + * - OrbitalAntiParallel + - 反平行のスピンを持つペア軌道因子を指定します。 + * - OrbitalParallel + - 平行のスピンを持つペア軌道因子を指定します。 + * - OrbitalGeneral + - ペア軌道因子を指定します。 + * - TransSym :math:`^*` + - 並進・格子対称演算子を設定します。 + * - InGutzwiller + - Gutzwiller因子の初期値を設定します。 + * - InJastrow + - 電荷Jastrow因子の初期値を設定します。 + * - InDH2 + - 2サイトダブロン・ホロン相関因子の初期値を設定します。 + * - InDH4 + - 4サイトダブロン・ホロン相関因子の初期値を設定します。 + * - InGeneralRBM_PhysLayer + - 一般的なRBM相関因子のうち、最適化する物理層での変分パラメータの初期値を設定します。 + * - InGeneralRBM_HiddenLayer + - 一般的なRBM相関因子のうち、最適化する隠れ層での変分パラメータの初期値を設定します。 + * - InGeneralRBM_PhysHidden + - 一般的なRBM相関因子のうち、最適化する物理層と隠れ層を繋ぐ変分パラメータの初期値を設定します。 + * - InOrbital + - ペア軌道因子 :math:`f_{i\uparrow j\downarrow}` の初期値を設定します。 + * - InOrbitalAntiParallel + - ペア軌道因子 :math:`f_{i\uparrow j\downarrow}` の初期値を設定します。 + * - InOrbitalParallel + - ペア軌道因子 :math:`f_{i\sigma j\sigma}` の初期値を設定します。 + * - InOrbitalGeneral + - ペア軌道因子 :math:`f_{i\sigma j\sigma'}` の初期値を設定します。 + * - OneBodyG + - 出力する一体グリーン関数を指定します。 + * - TwoBodyG + - 出力する二体グリーン関数を指定します。 ModParaファイル (modpara.def) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ diff --git a/doc/develop/ja/_sources/intro.rst.txt b/doc/develop/ja/_sources/intro.rst.txt index ea86ddfa..a8df4cfe 100644 --- a/doc/develop/ja/_sources/intro.rst.txt +++ b/doc/develop/ja/_sources/intro.rst.txt @@ -95,6 +95,8 @@ Public License version 3（GPL v3）に準じて配布されています。 本ソフトウェアは以下の開発貢献者により開発されています。 +- ver.1.3.0 (2024/10/11リリース) + - ver.1.2.0 (2021/11/22リリース) - ver.1.1.0 (2019/11/15リリース) @@ -144,7 +146,7 @@ Public License version 3（GPL v3）に準じて配布されています。 - 東京大学物性研究所スーパーコンピューターシステムB「ohtaka」 -- 東京大学物性研究所スーパーコンピューターシステムC「enaga」 +- 東京大学物性研究所スーパーコンピューターシステムC「kugui」 - OpenMPI + Intel Compiler + MKL diff --git a/doc/develop/ja/_static/documentation_options.js b/doc/develop/ja/_static/documentation_options.js index 4501aba1..1fd9507f 100644 --- a/doc/develop/ja/_static/documentation_options.js +++ b/doc/develop/ja/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: '1.2.0', + VERSION: '1.3.0', LANGUAGE: 'ja', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/doc/develop/ja/acknowledge.html b/doc/develop/ja/acknowledge.html index 51bdb9df..4f043fe6 100644 --- a/doc/develop/ja/acknowledge.html +++ b/doc/develop/ja/acknowledge.html @@ -5,11 +5,11 @@ - 謝辞 — mVMC 1.2.0 ドキュメント + 謝辞 — mVMC 1.3.0 ドキュメント - 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    使用ルール\(\#\) で始まる行は読み飛ばされます。

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    コピーライト

    本ソフトウェアは以下の開発貢献者により開発されています。

    diff --git a/doc/develop/ja/objects.inv b/doc/develop/ja/objects.inv index 4e8bcc84bf38e25bf4adc2f1e23107f3fb2d3b96..3b0fe1bc7dc6d6847652f563c96ee0e55843086a 100644 GIT binary patch delta 12 TcmZ3_x1Mi;6{GP+>o05o9IOOi delta 12 TcmZ3_x1Mi;6{FEc>o05o9H#_c diff --git a/doc/develop/ja/output.html b/doc/develop/ja/output.html index a2264f5c..a766aafe 100644 --- a/doc/develop/ja/output.html +++ b/doc/develop/ja/output.html @@ -5,11 +5,11 @@ - 出力ファイル — mVMC 1.2.0 ドキュメント + 出力ファイル — mVMC 1.3.0 ドキュメント - + @@ -32,7 +32,7 @@

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    • diff --git a/doc/develop/ja/searchindex.js b/doc/develop/ja/searchindex.js index 890d95d8..27095bd4 100644 --- a/doc/develop/ja/searchindex.js +++ b/doc/develop/ja/searchindex.js @@ -1 +1 @@ -Search.setIndex({"docnames": ["acknowledge", "algorithm", "appendix", "expert", "fourier/contact", "fourier/format", "fourier/index", "fourier/overview", "fourier/tutorial", "fourier/util", "index", "intro", "output", "standard", "start", "tutorial", "wannier/contact", "wannier/format", "wannier/index", "wannier/overview", "wannier/parameter", "wannier/tutorial"], "filenames": ["acknowledge.rst", "algorithm.rst", "appendix.rst", "expert.rst", "fourier/contact.rst", "fourier/format.rst", "fourier/index.rst", "fourier/overview.rst", "fourier/tutorial.rst", "fourier/util.rst", "index.rst", "intro.rst", "output.rst", "standard.rst", "start.rst", "tutorial.rst", "wannier/contact.rst", "wannier/format.rst", "wannier/index.rst", "wannier/overview.rst", "wannier/parameter.rst", "wannier/tutorial.rst"], "titles": ["\u8b1d\u8f9e", "\u30a2\u30eb\u30b4\u30ea\u30ba\u30e0", "\u975e\u5236\u9650Hartree-Fock\u8fd1\u4f3c\u30d7\u30ed\u30b0\u30e9\u30e0", "\u30a8\u30ad\u30b9\u30d1\u30fc\u30c8\u30e2\u30fc\u30c9\u5165\u529b\u30d5\u30a1\u30a4\u30eb\u66f8\u5f0f", "Contact", "\u30d5\u30a1\u30a4\u30eb\u30d5\u30a9\u30fc\u30de\u30c3\u30c8", "\u76f8\u95a2\u95a2\u6570\u306eFourier\u5909\u63db\u30e6\u30fc\u30c6\u30a3\u30ea\u30c6\u30a3\u30fc", "\u6982\u8981", "\u30c1\u30e5\u30fc\u30c8\u30ea\u30a2\u30eb", "greenr2k \u30e6\u30fc\u30c6\u30a3\u30ea\u30c6\u30a3\u306e\u52d5\u4f5c\u306b\u3064\u3044\u3066", "\u6c4e\u7528\u591a\u5909\u6570\u5909\u5206\u30e2\u30f3\u30c6\u30ab\u30eb\u30ed\u6cd5\u30d1\u30c3\u30b1\u30fc\u30b8 mVMC \u30de\u30cb\u30e5\u30a2\u30eb", "What is mVMC?", "\u51fa\u529b\u30d5\u30a1\u30a4\u30eb", "\u30b9\u30bf\u30f3\u30c0\u30fc\u30c9\u30e2\u30fc\u30c9\u7528\u5165\u529b\u30d5\u30a1\u30a4\u30eb\u66f8\u5f0f", "How to use mVMC?", "\u30c1\u30e5\u30fc\u30c8\u30ea\u30a2\u30eb", 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"xxx-cisajs-yyy-dat"]], "xxx_cisajscktalt_yyy.dat": [[12, "xxx-cisajscktalt-yyy-dat"]], "xxx_ls_out_yyy.dat": [[12, "xxx-ls-out-yyy-dat"]], "xxx_ls_cisajs_yyy.dat": [[12, "xxx-ls-cisajs-yyy-dat"]], "xxx_ls_cisajscktalt_yyy.dat": [[12, "xxx-ls-cisajscktalt-yyy-dat"]], "\u30b9\u30bf\u30f3\u30c0\u30fc\u30c9\u30e2\u30fc\u30c9\u7528\u5165\u529b\u30d5\u30a1\u30a4\u30eb\u66f8\u5f0f": [[13, "howtostandard"]], "\u8a08\u7b97\u306e\u7a2e\u985e\u306b\u95a2\u3059\u308b\u5fc5\u9808\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc": [[13, "id2"]], "\u683c\u5b50\u306b\u95a2\u3059\u308b\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc": [[13, "id3"]], "1\u6b21\u5143\u9396": [[13, "id4"]], "\u68af\u5b50\u683c\u5b50": [[13, "id5"]], "\u6b63\u65b9\u683c\u5b50\u3001 \u4e09\u89d2\u683c\u5b50\u3001 \u8702\u306e\u5de3\u683c\u5b50\u3001 \u30ab\u30b4\u30e1\u683c\u5b50": [[13, "id6"]], "\u526f\u683c\u5b50": [[13, "id7"]], "\u30cf\u30df\u30eb\u30c8\u30cb\u30a2\u30f3\u306e\u5404\u9805\u306e\u4fc2\u6570": [[13, "id8"]], "\u5c40\u6240\u9805": [[13, "id9"]], "\u975e\u5c40\u6240\u9805[\u68af\u5b50\u683c\u5b50]": [[13, "id10"]], "\u975e\u5c40\u6240\u9805 (\u68af\u5b50\u683c\u5b50\u4ee5\u5916)": [[13, "id11"]], "\u8a08\u7b97\u6761\u4ef6\u306e\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc": [[13, "id12"]], "How to use mVMC?": [[14, "how-to-use-mvmc"]], "\u30a4\u30f3\u30b9\u30c8\u30fc\u30eb\u65b9\u6cd5": [[14, "id2"]], "mVMCconfig.sh \u3092\u4f7f\u3046\u65b9\u6cd5": [[14, "mvmcconfig-sh"]], "cmake\u3092\u4f7f\u3046\u65b9\u6cd5": [[14, "cmake"]], "\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u69cb\u6210": [[14, "id3"]], "\u57fa\u672c\u7684\u306a\u4f7f\u3044\u65b9": [[14, "id4"]], "\u30d0\u30fc\u30b8\u30e7\u30f3\u756a\u53f7\u306e\u78ba\u8a8d": [[14, "id5"]], "\u30b5\u30f3\u30d7\u30eb\u30d5\u30a1\u30a4\u30eb\u4e00\u89a7": [[15, "id2"]], "Heisenberg\u6a21\u578b": [[15, "heisenberg"]], "\u8a08\u7b97\u5b9f\u884c": [[15, "id3"]], "\u8a08\u7b97\u7d50\u679c\u51fa\u529b": [[15, "id4"]], "Green\u95a2\u6570\u306e\u8a08\u7b97": [[15, "green"]], "\u30a8\u30ad\u30b9\u30d1\u30fc\u30c8\u30e6\u30fc\u30b6\u30fc\u5411\u3051": [[15, "id5"]], "\u30b8\u30aa\u30e1\u30c8\u30ea\u30fc": [[17, "id2"]], "\u30db\u30c3\u30d4\u30f3\u30b0, Coulomb\u7a4d\u5206, \u4ea4\u63db\u7a4d\u5206, \u96fb\u8377\u5bc6\u5ea6": [[17, "coulomb"]], "Wannier\u95a2\u6570\u3092\u7528\u3044\u305f\u30c0\u30a6\u30f3\u30d5\u30a9\u30fc\u30eb\u30c7\u30a3\u30f3\u30b0": [[18, "wannier"]], "\u30b9\u30bf\u30f3\u30c0\u30fc\u30c9\u30e2\u30fc\u30c9\u306e\u5165\u529b\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc": [[20, "id1"]], "\u96fb\u8377\u5bc6\u5ea6\u306eSCF\u8a08\u7b97": [[21, "scf"]], "(Optional) \u30d0\u30f3\u30c9\u8a08\u7b97\u3068\u63cf\u753b": [[21, "optional"]], "Kohn-Sham\u8ecc\u9053\u306e\u8a08\u7b97": [[21, "kohn-sham"]], "Wannier\u95a2\u6570, \u8a98\u96fb\u95a2\u6570, \u6709\u52b9\u76f8\u4e92\u4f5c\u7528\u306e\u8a08\u7b97": [[21, "wannier"]], "HPhi/mVMC\u306b\u3088\u308b\u30e2\u30c7\u30eb\u8a08\u7b97": [[21, "hphi-mvmc"]]}, "indexentries": {}}) \ No newline at end of file diff --git a/doc/develop/ja/standard.html b/doc/develop/ja/standard.html index e07709f2..ec4ca666 100644 --- a/doc/develop/ja/standard.html +++ b/doc/develop/ja/standard.html @@ -5,11 +5,11 @@ - スタンダードモード用入力ファイル書式 — mVMC 1.2.0 ドキュメント + スタンダードモード用入力ファイル書式 — mVMC 1.3.0 ドキュメント - + @@ -32,7 +32,7 @@

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    • @@ -806,7 +806,7 @@

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    • diff --git a/doc/develop/ja/start.html b/doc/develop/ja/start.html index cb241c6c..f39c2427 100644 --- a/doc/develop/ja/start.html +++ b/doc/develop/ja/start.html @@ -5,11 +5,11 @@ - How to use mVMC? — mVMC 1.2.0 ドキュメント + How to use mVMC? — mVMC 1.3.0 ドキュメント - + @@ -32,7 +32,7 @@

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    • @@ -383,7 +383,7 @@

    ナビゲーション

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    • diff --git a/doc/develop/ja/tutorial.html b/doc/develop/ja/tutorial.html index 5aa30d3f..81224390 100644 --- a/doc/develop/ja/tutorial.html +++ b/doc/develop/ja/tutorial.html @@ -5,11 +5,11 @@ - チュートリアル — mVMC 1.2.0 ドキュメント + チュートリアル — mVMC 1.3.0 ドキュメント - + @@ -32,7 +32,7 @@

    ナビゲーション

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    • @@ -396,7 +396,7 @@

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    • diff --git a/doc/develop/ja/wannier/contact.html b/doc/develop/ja/wannier/contact.html index 581545a2..f75518b3 100644 --- a/doc/develop/ja/wannier/contact.html +++ b/doc/develop/ja/wannier/contact.html @@ -5,11 +5,11 @@ - Contact — mVMC 1.2.0 ドキュメント + Contact — mVMC 1.3.0 ドキュメント - + @@ -31,7 +31,7 @@

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  • Contact
    • @@ -106,7 +106,7 @@

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    • diff --git a/doc/develop/ja/wannier/format.html b/doc/develop/ja/wannier/format.html index 6faedb67..98a59e18 100644 --- a/doc/develop/ja/wannier/format.html +++ b/doc/develop/ja/wannier/format.html @@ -5,11 +5,11 @@ - ファイルフォーマット — mVMC 1.2.0 ドキュメント + ファイルフォーマット — mVMC 1.3.0 ドキュメント - + @@ -31,7 +31,7 @@

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    • @@ -177,7 +177,7 @@

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    • diff --git a/doc/develop/ja/wannier/index.html b/doc/develop/ja/wannier/index.html index 7b60d3f6..b2491d88 100644 --- a/doc/develop/ja/wannier/index.html +++ b/doc/develop/ja/wannier/index.html @@ -5,11 +5,11 @@ - Wannier関数を用いたダウンフォールディング — mVMC 1.2.0 ドキュメント + Wannier関数を用いたダウンフォールディング — mVMC 1.3.0 ドキュメント - + @@ -31,7 +31,7 @@

    ナビゲーション

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    • @@ -121,7 +121,7 @@

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    • diff --git a/doc/develop/ja/wannier/overview.html b/doc/develop/ja/wannier/overview.html index fbd5c947..4a17dd22 100644 --- a/doc/develop/ja/wannier/overview.html +++ b/doc/develop/ja/wannier/overview.html @@ -5,11 +5,11 @@ - 概要 — mVMC 1.2.0 ドキュメント + 概要 — mVMC 1.3.0 ドキュメント - + @@ -32,7 +32,7 @@

    ナビゲーション

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  • 概要
    • @@ -174,7 +174,7 @@

    ナビゲーション

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  • 概要
    • diff --git a/doc/develop/ja/wannier/parameter.html b/doc/develop/ja/wannier/parameter.html index ff4a44fd..2a72f056 100644 --- a/doc/develop/ja/wannier/parameter.html +++ b/doc/develop/ja/wannier/parameter.html @@ -5,11 +5,11 @@ - スタンダードモードの入力パラメーター — mVMC 1.2.0 ドキュメント + スタンダードモードの入力パラメーター — mVMC 1.3.0 ドキュメント - + @@ -32,7 +32,7 @@

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    • @@ -248,7 +248,7 @@

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    • diff --git a/doc/develop/ja/wannier/tutorial.html b/doc/develop/ja/wannier/tutorial.html index e1dcd4e8..a1042074 100644 --- a/doc/develop/ja/wannier/tutorial.html +++ b/doc/develop/ja/wannier/tutorial.html @@ -5,11 +5,11 @@ - チュートリアル — mVMC 1.2.0 ドキュメント + チュートリアル — mVMC 1.3.0 ドキュメント - + @@ -31,7 +31,7 @@

    ナビゲーション

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    • @@ -414,7 +414,7 @@

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  • チュートリアル

    • Keywords

    対応するファイルの概要