From 98be90865764f30c7ee99026409790370cf9b1e5 Mon Sep 17 00:00:00 2001 From: atztogo Date: Thu, 6 Jun 2024 23:33:51 +0000 Subject: [PATCH] deploy: e484fae454f59a4d549d07e6c503aedfccbdffec --- .buildinfo | 2 +- .doctrees/changelog.doctree | Bin 129139 -> 129828 bytes .doctrees/environment.pickle | Bin 1566437 -> 1567790 bytes README.html | 65 +++++++-------- _sources/changelog.md | 4 + _static/documentation_options.js | 2 +- _static/scripts/bootstrap.js | 2 +- _static/scripts/bootstrap.js.LICENSE.txt | 4 +- _static/scripts/bootstrap.js.map | 2 +- _static/scripts/pydata-sphinx-theme.js | 2 +- _static/scripts/pydata-sphinx-theme.js.map | 2 +- _static/styles/bootstrap.css | 6 +- _static/styles/bootstrap.css.map | 2 +- _static/styles/pydata-sphinx-theme.css | 2 +- _static/styles/pydata-sphinx-theme.css.map | 2 +- .../vendor/fontawesome/6.5.1/css/all.min.css | 5 -- .../vendor/fontawesome/6.5.1/js/all.min.js | 2 - .../6.5.1/webfonts/fa-brands-400.woff2 | Bin 117372 -> 0 bytes .../6.5.1/webfonts/fa-regular-400.woff2 | Bin 25452 -> 0 bytes .../6.5.1/webfonts/fa-solid-900.woff2 | Bin 156496 -> 0 bytes .../6.5.1/webfonts/fa-v4compatibility.woff2 | Bin 4792 -> 0 bytes .../fontawesome/{6.5.1 => 6.5.2}/LICENSE.txt | 4 +- .../vendor/fontawesome/6.5.2/css/all.min.css | 5 ++ .../vendor/fontawesome/6.5.2/js/all.min.js | 2 + .../js/all.min.js.LICENSE.txt | 4 +- .../webfonts/fa-brands-400.ttf | Bin 207972 -> 209128 bytes .../6.5.2/webfonts/fa-brands-400.woff2 | Bin 0 -> 117852 bytes .../webfonts/fa-regular-400.ttf | Bin 68004 -> 67860 bytes .../6.5.2/webfonts/fa-regular-400.woff2 | Bin 0 -> 25392 bytes .../webfonts/fa-solid-900.ttf | Bin 419720 -> 420332 bytes .../6.5.2/webfonts/fa-solid-900.woff2 | Bin 0 -> 156400 bytes .../webfonts/fa-v4compatibility.ttf | Bin 10832 -> 10832 bytes .../6.5.2/webfonts/fa-v4compatibility.woff2 | Bin 0 -> 4792 bytes _static/webpack-macros.html | 24 +++--- auxiliary-tools.html | 65 +++++++-------- changelog.html | 73 +++++++++-------- citation.html | 65 +++++++-------- command-options.html | 68 ++++++++-------- crystal.html | 65 +++++++-------- cutoff-pair.html | 65 +++++++-------- direct-solution.html | 65 +++++++-------- examples.html | 67 ++++++++-------- external-tools.html | 65 +++++++-------- genindex.html | 67 ++++++++-------- hdf5_howto.html | 65 +++++++-------- index.html | 65 +++++++-------- input-output-files.html | 65 +++++++-------- install.html | 65 +++++++-------- interfaces.html | 74 +++++++++--------- phono3py-api.html | 65 +++++++-------- phono3py-load.html | 67 ++++++++-------- qe.html | 65 +++++++-------- reference.html | 65 +++++++-------- search.html | 67 ++++++++-------- searchindex.js | 2 +- tips.html | 65 +++++++-------- turbomole.html | 65 +++++++-------- vasp.html | 65 +++++++-------- wigner-solution.html | 65 +++++++-------- workflow.html | 67 ++++++++-------- workload-distribution.html | 65 +++++++-------- 61 files changed, 949 insertions(+), 916 deletions(-) delete mode 100644 _static/vendor/fontawesome/6.5.1/css/all.min.css delete mode 100644 _static/vendor/fontawesome/6.5.1/js/all.min.js delete mode 100644 _static/vendor/fontawesome/6.5.1/webfonts/fa-brands-400.woff2 delete mode 100644 _static/vendor/fontawesome/6.5.1/webfonts/fa-regular-400.woff2 delete mode 100644 _static/vendor/fontawesome/6.5.1/webfonts/fa-solid-900.woff2 delete mode 100644 _static/vendor/fontawesome/6.5.1/webfonts/fa-v4compatibility.woff2 rename _static/vendor/fontawesome/{6.5.1 => 6.5.2}/LICENSE.txt (98%) create mode 100644 _static/vendor/fontawesome/6.5.2/css/all.min.css create mode 100644 _static/vendor/fontawesome/6.5.2/js/all.min.js rename _static/vendor/fontawesome/{6.5.1 => 6.5.2}/js/all.min.js.LICENSE.txt (55%) rename _static/vendor/fontawesome/{6.5.1 => 6.5.2}/webfonts/fa-brands-400.ttf (92%) create mode 100644 _static/vendor/fontawesome/6.5.2/webfonts/fa-brands-400.woff2 rename _static/vendor/fontawesome/{6.5.1 => 6.5.2}/webfonts/fa-regular-400.ttf (95%) create mode 100644 _static/vendor/fontawesome/6.5.2/webfonts/fa-regular-400.woff2 rename _static/vendor/fontawesome/{6.5.1 => 6.5.2}/webfonts/fa-solid-900.ttf (93%) create mode 100644 _static/vendor/fontawesome/6.5.2/webfonts/fa-solid-900.woff2 rename _static/vendor/fontawesome/{6.5.1 => 6.5.2}/webfonts/fa-v4compatibility.ttf (86%) create mode 100644 _static/vendor/fontawesome/6.5.2/webfonts/fa-v4compatibility.woff2 diff --git a/.buildinfo b/.buildinfo index 6f20e7e6..a47bc287 100644 --- a/.buildinfo +++ b/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. 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+ Back to top - + id="pst-primary-sidebar-checkbox"/> + - + id="pst-secondary-sidebar-checkbox"/> +
@@ -94,8 +90,13 @@ Ctrl+K
+ +
+ +
+ -
+
@@ -129,7 +130,7 @@ -

Phono3py v.3.0.3

+

Phono3py v.3.0.4

@@ -149,13 +150,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -195,7 +196,7 @@
    -
    +
    @@ -377,7 +378,7 @@

    How to publish +

    + +
    + +
    + -
    +
    @@ -131,7 +132,7 @@ -

    Phono3py v.3.0.3

    +

    Phono3py v.3.0.4

    @@ -151,13 +152,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -197,7 +198,7 @@
    -
    +
    @@ -702,7 +703,7 @@

    +

    @@ -150,13 +151,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -196,7 +197,7 @@
    -
    +
    @@ -320,6 +321,7 @@

    Contents

    @@ -149,13 +150,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -195,7 +196,7 @@
    -
    +
    @@ -455,7 +456,7 @@

    Citation of solution of the Wigner transport equation ( +

    @@ -151,13 +152,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -197,7 +198,7 @@
    -
    +
    @@ -1494,7 +1495,7 @@

    +
    @@ -1524,6 +1525,7 @@ 

    import h5py
@@ -1695,7 +1697,7 @@ 
    
+
    @@ -149,13 +150,13 @@
  • Installation
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    diff --git a/cutoff-pair.html b/cutoff-pair.html index 163b9cf4..74176a50 100644 --- a/cutoff-pair.html +++ b/cutoff-pair.html @@ -8,35 +8,35 @@ - Force constants calculation with cutoff pair-distance — Phono3py v.3.0.3 + Force constants calculation with cutoff pair-distance — Phono3py v.3.0.4 - - - + + + - - - - + + + + - - - + + + - + @@ -56,27 +56,23 @@ -     +
    + Back to top - + id="pst-primary-sidebar-checkbox"/> + - + id="pst-secondary-sidebar-checkbox"/> +
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    Phono3py v.3.0.3

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    Phono3py v.3.0.4

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    AlN-LDA +

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    Phono3py v.3.0.3

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    Phono3py v.3.0.4

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    Examples

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    diff --git a/external-tools.html b/external-tools.html index f48473db..d271156d 100644 --- a/external-tools.html +++ b/external-tools.html @@ -8,35 +8,35 @@ - External tools — Phono3py v.3.0.3 + External tools — Phono3py v.3.0.4 - - - + + + - - - - + + + + - - - + + + - + @@ -54,27 +54,23 @@ -     +
    + Back to top - + id="pst-primary-sidebar-checkbox"/> + - + id="pst-secondary-sidebar-checkbox"/> +
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    Phono3py v.3.0.3

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    Phono3py v.3.0.4

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    Index

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    Index

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    Index

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    diff --git a/hdf5_howto.html b/hdf5_howto.html index 25073d98..cebcc561 100644 --- a/hdf5_howto.html +++ b/hdf5_howto.html @@ -8,35 +8,35 @@ - How to read the results stored in hdf5 files — Phono3py v.3.0.3 + How to read the results stored in hdf5 files — Phono3py v.3.0.4 - - - + + + - - - - + + + + - - - + + + - + @@ -56,27 +56,23 @@ - +
    + Back to top - + id="pst-primary-sidebar-checkbox"/> + - + id="pst-secondary-sidebar-checkbox"/> +
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    Phono3py v.3.0.3

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    Physical unit

    Default unit cell file name#

    Default unit cell file names are also changed according to the calculators::

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    diff --git a/qe.html b/qe.html index 9787981e..fb478670 100644 --- a/qe.html +++ b/qe.html @@ -8,35 +8,35 @@ - Quantum ESPRESSO (pw) & phono3py calculation — Phono3py v.3.0.3 + Quantum ESPRESSO (pw) & phono3py calculation — Phono3py v.3.0.4 - - - + + + - - - - + + + + - - - + + + - + @@ -54,27 +54,23 @@ -     +
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    Phono3py v.3.0.3

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    diff --git a/searchindex.js b/searchindex.js index 1e40be55..d4b656d8 100644 --- a/searchindex.js +++ b/searchindex.js @@ -1 +1 @@ -Search.setIndex({"alltitles": {"--alm": [[4, "alm"]], "--amplitude (DISPLACEMENT_DISTANCE)": [[4, "amplitude-displacement-distance"]], "--ave-pp (USE_AVE_PP = .TRUE.)": [[4, "ave-pp-use-ave-pp-true"]], "--average": [[1, "average"]], "--bi (BAND_INDICES)": [[4, "bi-band-indices"]], "--boundary-mfp, --bmfp (BOUNDARY_MFP)": [[4, "boundary-mfp-bmfp-boundary-mfp"]], "--br (BTERTA = .TRUE.)": [[4, "br-bterta-true"]], "--cf2 (command option only)": [[4, "cf2-command-option-only"]], "--cf3 (command option only)": [[4, "cf3-command-option-only"]], "--cf3-file (command option only)": [[4, "cf3-file-command-option-only"]], "--cfc or --compact-fc (COMPACT_FC = .TRUE.)": [[4, "cfc-or-compact-fc-compact-fc-true"]], "--cfs or --create-force-sets (command option only)": [[4, "cfs-or-create-force-sets-command-option-only"]], "--cfz (command option only)": [[4, "cfz-command-option-only"]], "--cmap": [[1, "cmap"]], "--const-ave-pp (CONST_AVE_PP = .TRUE.)": [[4, "const-ave-pp-const-ave-pp-true"]], "--crystal (CALCULATOR = CRYSTAL)": [[4, "crystal-calculator-crystal"]], "--cutoff, --fmax": [[1, "cutoff-fmax"]], "--cutoff-fc3 or --cutoff-fc3-distance (CUTOFF_FC3_DISTANCE)": [[4, "cutoff-fc3-or-cutoff-fc3-distance-cutoff-fc3-distance"]], "--cutoff-pair or --cutoff-pair-distance (CUTOFF_PAIR_DISTANCE)": [[4, "cutoff-pair-or-cutoff-pair-distance-cutoff-pair-distance"]], "--cv": [[1, "cv"]], "--dim (DIM)": [[4, "dim-dim"]], "--dim-fc2 (DIM_FC2)": [[4, "dim-fc2-dim-fc2"]], "--dos": [[1, "dos"]], "--dr, --density-ratio": [[1, "dr-density-ratio"]], "--fc2 (READ_FC2 = .TRUE.)": [[4, "fc2-read-fc2-true"]], "--fc3 (READ_FC3 = .TRUE.)": [[4, "fc3-read-fc3-true"]], "--fs2f2 or --force-sets-to-forces-fc2 (command option only)": [[4, "fs2f2-or-force-sets-to-forces-fc2-command-option-only"]], "--full-pp (FULL_PP = .TRUE.)": [[4, "full-pp-full-pp-true"]], "--ga (GRID_ADDRESSES)": [[4, "ga-grid-addresses"]], "--gamma": [[1, "gamma"]], "--gp (GRID_POINTS)": [[4, "gp-grid-points"]], "--gruneisen (GRUNEISEN = .TRUE.)": [[4, "gruneisen-gruneisen-true"]], "--gv": [[1, "gv"]], "--gv-norm": [[1, "gv-norm"]], "--hdf5-compression (command option only)": [[4, "hdf5-compression-command-option-only"]], "--io (command option only)": [[4, "io-command-option-only"]], "--ise (IMAG_SELF_ENERGY = .TRUE.)": [[4, "ise-imag-self-energy-true"]], "--isotope (ISOTOPE =.TRUE.)": [[4, "isotope-isotope-true"]], "--jdos (JOINT_DOS = .TRUE.)": [[4, "jdos-joint-dos-true"]], "--lbte (LBTE = .TRUE.)": [[4, "lbte-lbte-true"]], "--magmom (MAGMOM)": [[4, "magmom-magmom"]], "--mass (MASS)": [[4, "mass-mass"]], "--mass-variances or --mv (MASS_VARIANCES)": [[4, "mass-variances-or-mv-mass-variances"]], "--mesh (MESH or MESH_NUMBERS)": [[4, "mesh-mesh-or-mesh-numbers"]], "--mfp": [[1, "mfp"]], "--nac (NAC = .TRUE.)": [[4, "nac-nac-true"]], "--nbins": [[1, "nbins"]], "--nsp": [[1, "nsp"]], "--nu (N_U = .TRUE.)": [[4, "nu-n-u-true"]], "--num-freq-points, --freq-pitch (NUM_FREQUENCY_POINTS)": [[4, "num-freq-points-freq-pitch-num-frequency-points"]], "--pa, --primitive-axes (PRIMITIVE_AXES)": [[4, "pa-primitive-axes-primitive-axes"]], "--pqj": [[1, "pqj"]], "--q-direction (Q_DIRECTION)": [[4, "q-direction-q-direction"]], "--qe (CALCULATOR = QE)": [[4, "qe-calculator-qe"]], "--read-gamma (READ_GAMMA = .TRUE.)": [[4, "read-gamma-read-gamma-true"]], "--read-phonon (READ_PHONON = .TRUE.)": [[4, "read-phonon-read-phonon-true"]], "--rse (REAL_SELF_ENERGY = .TRUE.)": [[4, "rse-real-self-energy-true"]], "--scattering-event-class (SCATTERING_EVENT_CLASS)": [[4, "scattering-event-class-scattering-event-class"]], "--sigma (SIGMA)": [[4, "sigma-sigma"]], "--sigma-cutoff (SIGMA_CUTOFF_WIDTH)": [[4, "sigma-cutoff-sigma-cutoff-width"]], "--spf (SPECTRAL_FUNCTION = .TRUE.)": [[4, "spf-spectral-function-true"]], "--stp (command option only)": [[4, "stp-command-option-only"]], "--sym-fc (FC_SYMMETRY = .TRUE.)": [[4, "sym-fc-fc-symmetry-true"]], "--tau": [[1, "tau"]], "--temperature": [[1, "temperature"], [1, "id2"]], "--thm (TETRAHEDRON = .TRUE.)": [[4, "thm-tetrahedron-true"]], "--tmax, --tmin, --tstep (TMAX, TMIN, TSTEP)": [[4, "tmax-tmin-tstep-tmax-tmin-tstep"]], "--trace": [[1, "trace"]], "--ts (TEMPERATURES): Temperatures": [[4, "ts-temperatures-temperatures"]], "--turbomole (CALCULATOR = TURBOMOLE)": [[4, "turbomole-calculator-turbomole"]], "--wgp (command option only)": [[4, "wgp-command-option-only"]], "--wigner": [[4, "wigner"]], "--write-gamma (WRITE_GAMMA = .TRUE.)": [[4, "write-gamma-write-gamma-true"]], "--write-gamma-detail (WRITE_GAMMA_DETAIL = .TRUE.)": [[4, "write-gamma-detail-write-gamma-detail-true"]], "--write-phonon (WRITE_PHONON = .TRUE.)": [[4, "write-phonon-write-phonon-true"]], "--write-pp (WRITE_PP = .TRUE.) and --read-pp (READ_PP = .TRUE.)": [[4, "write-pp-write-pp-true-and-read-pp-read-pp-true"]], "--xmax and --ymax": [[1, "xmax-and-ymax"]], "--zmax": [[1, "zmax"]], "-c (CELL_FILENAME)": [[4, "c-cell-filename"]], "-d (CREATE_DISPLACEMENTS = .TRUE.)": [[4, "d-create-displacements-true"]], "-i (command option only)": [[4, "i-command-option-only"]], "-o (command option only)": [[4, "o-command-option-only"]], "3x3 integer matrix (experimental)": [[15, "x3-integer-matrix-experimental"]], "A convenient script": [[24, "a-convenient-script"]], "A practical way to check lattice thermal conductivity result": [[19, "a-practical-way-to-check-lattice-thermal-conductivity-result"]], "A script extract supercell IDs from phono3py_disp.yaml": [[6, "a-script-extract-supercell-ids-from-phono3py-disp-yaml"]], "Acknowledgements": [[11, "acknowledgements"]], "AlN-LDA": [[6, "aln-lda"]], "Apr-16-2016: version 1.10.7": [[2, "apr-16-2016-version-1-10-7"]], "Apr-18-2019: Version 1.17.0": [[2, "apr-18-2019-version-1-17-0"]], "Apr-19-2024: Version 3.0.0": [[2, "apr-19-2024-version-3-0-0"]], "Apr-20-2024: Version 3.0.1": [[2, "apr-20-2024-version-3-0-1"]], "Apr-21-2024: Version 3.0.2": [[2, "apr-21-2024-version-3-0-2"]], "Apr-24-2016: version 1.10.9": [[2, "apr-24-2016-version-1-10-9"]], "Apr-3-2023: Version 2.6.0": [[2, "apr-3-2023-version-2-6-0"]], "Apr-9-2022: Version 2.3.0": [[2, "apr-9-2022-version-2-3-0"]], "Aug-12-2015: version 0.9.12": [[2, "aug-12-2015-version-0-9-12"]], "Auxiliary tools": [[1, "auxiliary-tools"]], "Averaged phonon-phonon interaction strength": [[18, "averaged-phonon-phonon-interaction-strength"]], "Brillouin zone integration": [[4, "brillouin-zone-integration"]], "Brillouin zone summation": [[19, "brillouin-zone-summation"]], "Build with automatic search of library configurations by cmake": [[13, "build-with-automatic-search-of-library-configurations-by-cmake"]], "Build with custom library configurations by site.cfg file": [[13, "build-with-custom-library-configurations-by-site-cfg-file"]], "CRYSTAL & phono3py calculation": [[5, "crystal-phono3py-calculation"]], "Calculator interface": [[4, "calculator-interface"]], "Calculator specific behaviors": [[14, "calculator-specific-behaviors"]], "Change Log": [[2, "change-log"]], "Changes in version 0.6.0": [[2, "changes-in-version-0-6-0"]], "Changes in version 0.7.1": [[2, "changes-in-version-0-7-1"]], "Changes in version 0.7.2": [[2, "changes-in-version-0-7-2"]], "Changes in version 0.7.6": [[2, "changes-in-version-0-7-6"]], "Changes in version 0.8.0": [[2, "changes-in-version-0-8-0"]], "Changes in version 0.8.10": [[2, "changes-in-version-0-8-10"]], "Changes in version 0.8.11": [[2, "changes-in-version-0-8-11"]], "Changes in version 0.8.2": [[2, "changes-in-version-0-8-2"]], "Changes in version 0.9.4": [[2, "changes-in-version-0-9-4"]], "Changes in version 0.9.5": [[2, "changes-in-version-0-9-5"]], "Changes in version 0.9.6": [[2, "changes-in-version-0-9-6"]], "Changes in version 0.9.7": [[2, "changes-in-version-0-9-7"]], "Citation of direct solution of LBTE (--lbte)": [[3, "citation-of-direct-solution-of-lbte-lbte"]], "Citation of phono3py": [[3, "citation-of-phono3py"]], "Citation of solution of the Wigner transport equation (--wigner)": [[3, "citation-of-solution-of-the-wigner-transport-equation-wigner"]], "Command options / Setting tags": [[4, "command-options-setting-tags"]], "Compiling Netlib LAPACKE": [[13, "compiling-netlib-lapacke"]], "Computational cost": [[22, "computational-cost"]], "Contributors": [[11, "contributors"]], "Creating supercells with displacements": [[6, "creating-supercells-with-displacements"]], "Crystal structure": [[15, "crystal-structure"]], "Cutoff parameter of pseudo inversion": [[7, "cutoff-parameter-of-pseudo-inversion"]], "Cutoff-pair displacements": [[18, "cutoff-pair-displacements"]], "Dec-14-2016: version 1.11.7": [[2, "dec-14-2016-version-1-11-7"]], "Dec-22-2019: Version 1.18.2": [[2, "dec-22-2019-version-1-18-2"]], "Dec-25-2023: Version 2.9.0": [[2, "dec-25-2023-version-2-9-0"]], "Dec-26-2023: Version 2.9.1": [[2, "dec-26-2023-version-2-9-1"]], "Dec-29-2022: Version 2.5.0": [[2, "dec-29-2022-version-2-5-0"]], "Dec-31-2022: Version 2.5.1": [[2, "dec-31-2022-version-2-5-1"]], "Dec-4-2023: Version 2.8.0": [[2, "dec-4-2023-version-2-8-0"]], "Default displacement distance created": [[14, "default-displacement-distance-created"]], "Default unit cell file name": [[14, "default-unit-cell-file-name"]], "Details of kappa-*.hdf5 file": [[10, "details-of-kappa-hdf5-file"]], "Diagonalization solver interfaces": [[7, "diagonalization-solver-interfaces"]], "Direct solution of linearized phonon Boltzmann equation": [[7, "direct-solution-of-linearized-phonon-boltzmann-equation"]], "Displacement creation": [[4, "displacement-creation"]], "Displacement dataset generation": [[15, "displacement-dataset-generation"]], "Displacement distance of atoms": [[19, "displacement-distance-of-atoms"]], "Distribution of collision matrix": [[7, "distribution-of-collision-matrix"]], "Distribution of phonon-phonon interaction 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24, "write": [0, 4], "write_gamma": 4, "write_gamma_detail": 4, "write_phonon": 4, "write_pp": 4, "wte": 22, "xmax": 1, "yaml": [6, 12], "ymax": 1, "zmax": 1, "zone": [4, 19]}}) \ No newline at end of file +Search.setIndex({"alltitles": {"--alm": [[4, "alm"]], "--amplitude (DISPLACEMENT_DISTANCE)": [[4, "amplitude-displacement-distance"]], "--ave-pp (USE_AVE_PP = .TRUE.)": [[4, "ave-pp-use-ave-pp-true"]], "--average": [[1, "average"]], "--bi (BAND_INDICES)": [[4, "bi-band-indices"]], "--boundary-mfp, --bmfp (BOUNDARY_MFP)": [[4, "boundary-mfp-bmfp-boundary-mfp"]], "--br (BTERTA = .TRUE.)": [[4, "br-bterta-true"]], "--cf2 (command option only)": [[4, "cf2-command-option-only"]], "--cf3 (command option only)": [[4, "cf3-command-option-only"]], "--cf3-file (command option only)": [[4, "cf3-file-command-option-only"]], "--cfc or --compact-fc (COMPACT_FC = .TRUE.)": [[4, "cfc-or-compact-fc-compact-fc-true"]], "--cfs or --create-force-sets (command option only)": [[4, "cfs-or-create-force-sets-command-option-only"]], "--cfz (command option only)": [[4, "cfz-command-option-only"]], "--cmap": [[1, "cmap"]], "--const-ave-pp (CONST_AVE_PP = .TRUE.)": [[4, "const-ave-pp-const-ave-pp-true"]], "--crystal (CALCULATOR = CRYSTAL)": [[4, "crystal-calculator-crystal"]], "--cutoff, --fmax": [[1, "cutoff-fmax"]], "--cutoff-fc3 or --cutoff-fc3-distance (CUTOFF_FC3_DISTANCE)": [[4, "cutoff-fc3-or-cutoff-fc3-distance-cutoff-fc3-distance"]], "--cutoff-pair or --cutoff-pair-distance (CUTOFF_PAIR_DISTANCE)": [[4, "cutoff-pair-or-cutoff-pair-distance-cutoff-pair-distance"]], "--cv": [[1, "cv"]], "--dim (DIM)": [[4, "dim-dim"]], "--dim-fc2 (DIM_FC2)": [[4, "dim-fc2-dim-fc2"]], "--dos": [[1, "dos"]], "--dr, --density-ratio": [[1, "dr-density-ratio"]], "--fc2 (READ_FC2 = .TRUE.)": [[4, "fc2-read-fc2-true"]], "--fc3 (READ_FC3 = .TRUE.)": [[4, "fc3-read-fc3-true"]], "--fs2f2 or --force-sets-to-forces-fc2 (command option only)": [[4, "fs2f2-or-force-sets-to-forces-fc2-command-option-only"]], "--full-pp (FULL_PP = .TRUE.)": [[4, "full-pp-full-pp-true"]], "--ga (GRID_ADDRESSES)": [[4, "ga-grid-addresses"]], "--gamma": [[1, "gamma"]], "--gp (GRID_POINTS)": [[4, "gp-grid-points"]], "--gruneisen (GRUNEISEN = .TRUE.)": [[4, "gruneisen-gruneisen-true"]], "--gv": [[1, "gv"]], "--gv-norm": [[1, "gv-norm"]], "--hdf5-compression (command option only)": [[4, "hdf5-compression-command-option-only"]], "--io (command option only)": [[4, "io-command-option-only"]], "--ise (IMAG_SELF_ENERGY = .TRUE.)": [[4, "ise-imag-self-energy-true"]], "--isotope (ISOTOPE =.TRUE.)": [[4, "isotope-isotope-true"]], "--jdos (JOINT_DOS = .TRUE.)": [[4, "jdos-joint-dos-true"]], "--lbte (LBTE = .TRUE.)": [[4, "lbte-lbte-true"]], "--magmom (MAGMOM)": [[4, "magmom-magmom"]], "--mass (MASS)": [[4, "mass-mass"]], "--mass-variances or --mv (MASS_VARIANCES)": [[4, "mass-variances-or-mv-mass-variances"]], "--mesh (MESH or MESH_NUMBERS)": [[4, "mesh-mesh-or-mesh-numbers"]], "--mfp": [[1, "mfp"]], "--nac (NAC = .TRUE.)": [[4, "nac-nac-true"]], "--nbins": [[1, "nbins"]], "--nsp": [[1, "nsp"]], "--nu (N_U = .TRUE.)": [[4, "nu-n-u-true"]], "--num-freq-points, --freq-pitch (NUM_FREQUENCY_POINTS)": [[4, "num-freq-points-freq-pitch-num-frequency-points"]], "--pa, --primitive-axes (PRIMITIVE_AXES)": [[4, "pa-primitive-axes-primitive-axes"]], "--pqj": [[1, "pqj"]], "--q-direction (Q_DIRECTION)": [[4, "q-direction-q-direction"]], "--qe (CALCULATOR = QE)": [[4, "qe-calculator-qe"]], "--read-gamma (READ_GAMMA = .TRUE.)": [[4, "read-gamma-read-gamma-true"]], "--read-phonon (READ_PHONON = .TRUE.)": [[4, "read-phonon-read-phonon-true"]], "--rse (REAL_SELF_ENERGY = .TRUE.)": [[4, "rse-real-self-energy-true"]], "--scattering-event-class (SCATTERING_EVENT_CLASS)": [[4, "scattering-event-class-scattering-event-class"]], "--sigma (SIGMA)": [[4, "sigma-sigma"]], "--sigma-cutoff (SIGMA_CUTOFF_WIDTH)": [[4, "sigma-cutoff-sigma-cutoff-width"]], "--spf (SPECTRAL_FUNCTION = .TRUE.)": [[4, "spf-spectral-function-true"]], "--stp (command option only)": [[4, "stp-command-option-only"]], "--sym-fc (FC_SYMMETRY = .TRUE.)": [[4, "sym-fc-fc-symmetry-true"]], "--tau": [[1, "tau"]], "--temperature": [[1, "temperature"], [1, "id2"]], "--thm (TETRAHEDRON = .TRUE.)": [[4, "thm-tetrahedron-true"]], "--tmax, --tmin, --tstep (TMAX, TMIN, TSTEP)": [[4, "tmax-tmin-tstep-tmax-tmin-tstep"]], "--trace": [[1, "trace"]], "--ts (TEMPERATURES): Temperatures": [[4, "ts-temperatures-temperatures"]], "--turbomole (CALCULATOR = TURBOMOLE)": [[4, "turbomole-calculator-turbomole"]], "--wgp (command option only)": [[4, "wgp-command-option-only"]], "--wigner": [[4, "wigner"]], "--write-gamma (WRITE_GAMMA = .TRUE.)": [[4, "write-gamma-write-gamma-true"]], "--write-gamma-detail (WRITE_GAMMA_DETAIL = .TRUE.)": [[4, "write-gamma-detail-write-gamma-detail-true"]], "--write-phonon (WRITE_PHONON = .TRUE.)": [[4, "write-phonon-write-phonon-true"]], "--write-pp (WRITE_PP = .TRUE.) and --read-pp (READ_PP = .TRUE.)": [[4, "write-pp-write-pp-true-and-read-pp-read-pp-true"]], "--xmax and --ymax": [[1, "xmax-and-ymax"]], "--zmax": [[1, "zmax"]], "-c (CELL_FILENAME)": [[4, "c-cell-filename"]], "-d (CREATE_DISPLACEMENTS = .TRUE.)": [[4, "d-create-displacements-true"]], "-i (command option only)": [[4, "i-command-option-only"]], "-o (command option only)": [[4, "o-command-option-only"]], "3x3 integer matrix (experimental)": [[15, "x3-integer-matrix-experimental"]], "A convenient script": [[24, "a-convenient-script"]], "A practical way to check lattice thermal conductivity result": [[19, "a-practical-way-to-check-lattice-thermal-conductivity-result"]], "A script extract supercell IDs from phono3py_disp.yaml": [[6, "a-script-extract-supercell-ids-from-phono3py-disp-yaml"]], "Acknowledgements": [[11, "acknowledgements"]], "AlN-LDA": [[6, "aln-lda"]], "Apr-16-2016: version 1.10.7": [[2, "apr-16-2016-version-1-10-7"]], "Apr-18-2019: Version 1.17.0": [[2, "apr-18-2019-version-1-17-0"]], "Apr-19-2024: Version 3.0.0": [[2, "apr-19-2024-version-3-0-0"]], "Apr-20-2024: Version 3.0.1": [[2, "apr-20-2024-version-3-0-1"]], "Apr-21-2024: Version 3.0.2": [[2, "apr-21-2024-version-3-0-2"]], "Apr-24-2016: version 1.10.9": [[2, "apr-24-2016-version-1-10-9"]], "Apr-3-2023: Version 2.6.0": [[2, "apr-3-2023-version-2-6-0"]], "Apr-9-2022: Version 2.3.0": [[2, "apr-9-2022-version-2-3-0"]], "Aug-12-2015: version 0.9.12": [[2, "aug-12-2015-version-0-9-12"]], "Auxiliary tools": [[1, "auxiliary-tools"]], "Averaged phonon-phonon interaction strength": [[18, "averaged-phonon-phonon-interaction-strength"]], "Brillouin zone integration": [[4, "brillouin-zone-integration"]], "Brillouin zone summation": [[19, "brillouin-zone-summation"]], "Build with automatic search of library configurations by cmake": [[13, "build-with-automatic-search-of-library-configurations-by-cmake"]], "Build with custom library configurations by site.cfg file": [[13, "build-with-custom-library-configurations-by-site-cfg-file"]], "CRYSTAL & phono3py calculation": [[5, "crystal-phono3py-calculation"]], "Calculator interface": [[4, "calculator-interface"]], "Calculator specific behaviors": [[14, "calculator-specific-behaviors"]], "Change Log": [[2, "change-log"]], "Changes in version 0.6.0": [[2, "changes-in-version-0-6-0"]], "Changes in version 0.7.1": [[2, "changes-in-version-0-7-1"]], "Changes in version 0.7.2": [[2, "changes-in-version-0-7-2"]], "Changes in version 0.7.6": [[2, "changes-in-version-0-7-6"]], "Changes in version 0.8.0": [[2, "changes-in-version-0-8-0"]], "Changes in version 0.8.10": [[2, "changes-in-version-0-8-10"]], "Changes in version 0.8.11": [[2, "changes-in-version-0-8-11"]], "Changes in version 0.8.2": [[2, "changes-in-version-0-8-2"]], "Changes in version 0.9.4": [[2, "changes-in-version-0-9-4"]], "Changes in version 0.9.5": [[2, "changes-in-version-0-9-5"]], "Changes in version 0.9.6": [[2, "changes-in-version-0-9-6"]], "Changes in version 0.9.7": [[2, "changes-in-version-0-9-7"]], "Citation of direct solution of LBTE (--lbte)": [[3, "citation-of-direct-solution-of-lbte-lbte"]], "Citation of phono3py": [[3, "citation-of-phono3py"]], "Citation of solution of the Wigner transport equation (--wigner)": [[3, "citation-of-solution-of-the-wigner-transport-equation-wigner"]], "Command options / Setting tags": [[4, "command-options-setting-tags"]], "Compiling Netlib LAPACKE": [[13, "compiling-netlib-lapacke"]], "Computational cost": [[22, "computational-cost"]], "Contributors": [[11, "contributors"]], "Creating supercells with displacements": [[6, "creating-supercells-with-displacements"]], "Crystal structure": [[15, "crystal-structure"]], "Cutoff parameter of pseudo inversion": [[7, "cutoff-parameter-of-pseudo-inversion"]], "Cutoff-pair displacements": [[18, "cutoff-pair-displacements"]], "Dec-14-2016: version 1.11.7": [[2, "dec-14-2016-version-1-11-7"]], "Dec-22-2019: Version 1.18.2": [[2, "dec-22-2019-version-1-18-2"]], "Dec-25-2023: Version 2.9.0": [[2, "dec-25-2023-version-2-9-0"]], "Dec-26-2023: Version 2.9.1": [[2, "dec-26-2023-version-2-9-1"]], "Dec-29-2022: Version 2.5.0": [[2, "dec-29-2022-version-2-5-0"]], "Dec-31-2022: Version 2.5.1": [[2, "dec-31-2022-version-2-5-1"]], "Dec-4-2023: Version 2.8.0": [[2, "dec-4-2023-version-2-8-0"]], "Default displacement distance created": [[14, "default-displacement-distance-created"]], "Default unit cell file name": [[14, "default-unit-cell-file-name"]], "Details of kappa-*.hdf5 file": [[10, "details-of-kappa-hdf5-file"]], "Diagonalization solver interfaces": [[7, "diagonalization-solver-interfaces"]], "Direct solution of linearized phonon Boltzmann equation": [[7, "direct-solution-of-linearized-phonon-boltzmann-equation"]], "Displacement creation": [[4, "displacement-creation"]], "Displacement dataset generation": [[15, "displacement-dataset-generation"]], "Displacement distance of atoms": [[19, "displacement-distance-of-atoms"]], "Distribution of collision matrix": [[7, "distribution-of-collision-matrix"]], "Distribution of phonon-phonon interaction strengths": [[7, "distribution-of-phonon-phonon-interaction-strengths"]], "Documentation": [[11, "documentation"]], "Examples": [[8, "examples"]], "External tools": [[9, "external-tools"]], "FORCES_FC2": [[12, "forces-fc2"]], "FORCES_FC3": [[12, "forces-fc3"]], "Feb-1-2018: version 1.12.7": [[2, "feb-1-2018-version-1-12-7"]], "Feb-14-2022: Version 2.2.0": [[2, "feb-14-2022-version-2-2-0"]], "Feb-2-2024: Version 2.9.2": [[2, "feb-2-2024-version-2-9-2"]], "Feb-21-2021: Version 1.22.1": [[2, "feb-21-2021-version-1-22-1"]], "Feb-21-2021: Version 1.22.2": [[2, "feb-21-2021-version-1-22-2"]], "Feb-9-2017: version 1.11.9": [[2, "feb-9-2017-version-1-11-9"]], "File I/O": [[4, "file-i-o"]], "File format compatibility with phonopy": [[19, "file-format-compatibility-with-phonopy"]], "Force constants": [[4, "force-constants"]], "Force 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"version": [2, 13], "via": 7, "wai": 19, "weight": [4, 10], "welcom": 11, "wgp": 4, "what": 6, "wigner": [3, 4, 22], "work": 7, "workflow": [5, 17, 20, 21, 23], "workload": 24, "write": [0, 4], "write_gamma": 4, "write_gamma_detail": 4, "write_phonon": 4, "write_pp": 4, "wte": 22, "xmax": 1, "yaml": [6, 12], "ymax": 1, "zmax": 1, "zone": [4, 19]}}) \ No newline at end of file diff --git a/tips.html b/tips.html index 801c5654..4f97d58b 100644 --- a/tips.html +++ b/tips.html @@ -8,35 +8,35 @@ - Tips — Phono3py v.3.0.3 + Tips — Phono3py v.3.0.4 - - - + + + - - - - + + + + - - - + + + - + @@ -56,27 +56,23 @@ - +
    + Back to top - + id="pst-primary-sidebar-checkbox"/> + - + id="pst-secondary-sidebar-checkbox"/> +
    @@ -98,8 +94,13 @@ Ctrl+K
    + +
    + +
    + -
    +
    @@ -131,7 +132,7 @@ -

    Phono3py v.3.0.3

    +

    Phono3py v.3.0.4

    @@ -151,13 +152,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -197,7 +198,7 @@
    -
    +
    @@ -459,7 +460,7 @@

    Displacement distance -

    + +
    + +
    + -
    +
    @@ -129,7 +130,7 @@ -

    Phono3py v.3.0.3

    +

    Phono3py v.3.0.4

    @@ -149,13 +150,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -195,7 +196,7 @@
    -
    +
    @@ -412,7 +413,7 @@

    Contents

    -
    + +
    + +
    + -
    +
    @@ -129,7 +130,7 @@ -

    Phono3py v.3.0.3

    +

    Phono3py v.3.0.4

    @@ -149,13 +150,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -195,7 +196,7 @@
    -
    +
    @@ -435,7 +436,7 @@

    Contents

    -
    + +
    + +
    + -
    +
    @@ -131,7 +132,7 @@ -

    Phono3py v.3.0.3

    +

    Phono3py v.3.0.4

    @@ -151,13 +152,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -197,7 +198,7 @@
    -
    +
    @@ -458,7 +459,7 @@

    Computational cost +
    Computational cost - - + +
    diff --git a/workflow.html b/workflow.html index 5f974a7a..af6beae2 100644 --- a/workflow.html +++ b/workflow.html @@ -8,35 +8,35 @@ - Workflow — Phono3py v.3.0.3 + Workflow — Phono3py v.3.0.4 - - - + + + - - - - + + + + - - - + + + - + @@ -54,27 +54,23 @@ - +
    + Back to top - + id="pst-primary-sidebar-checkbox"/> + - + id="pst-secondary-sidebar-checkbox"/> +
    @@ -96,8 +92,13 @@ Ctrl+K
    + +
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    + -
    +
    @@ -129,7 +130,7 @@ -

    Phono3py v.3.0.3

    +

    Phono3py v.3.0.4

    @@ -149,13 +150,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -195,7 +196,7 @@
    -
    +
    @@ -364,7 +365,7 @@

    Workflow

    -
    - - + +
    diff --git a/workload-distribution.html b/workload-distribution.html index c8b6b251..9e20be00 100644 --- a/workload-distribution.html +++ b/workload-distribution.html @@ -8,35 +8,35 @@ - Workload distribution — Phono3py v.3.0.3 + Workload distribution — Phono3py v.3.0.4 - - - + + + - - - - + + + + - - - + + + - + @@ -54,27 +54,23 @@ -     +
    + Back to top - + id="pst-primary-sidebar-checkbox"/> + - + id="pst-secondary-sidebar-checkbox"/> +
    @@ -96,8 +92,13 @@ Ctrl+K
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    + -
    +
    @@ -129,7 +130,7 @@ -

    Phono3py v.3.0.3

    +

    Phono3py v.3.0.4

    @@ -149,13 +150,13 @@
  • Installation
  • Workflow
  • Examples
    • -
  • Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE)
    • -
    +
    @@ -195,7 +196,7 @@
    -
    +
    @@ -466,7 +467,7 @@

    A convenient script +

    calculator

    distance

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phono3py documentation — Phono3py v.3.0.4 - - - + + + - - - - + + + + - - - + + + - + @@ -52,27 +52,23 @@ - +