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d5b0ec43..dbe2952f 100644 --- a/install.html +++ b/install.html @@ -312,15 +312,19 @@

Contents

  • Installation instruction of latest development version of phono3py
    • -
  • Installation of LAPACKE
      -
    • OpenBLAS provided by conda
      • -
    • Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)
      • +
    • Dependent libraries @@ -369,7 +373,7 @@

      Installation using condaCMakeLists.txt may be needed.

      These packages may be installed by the package manager of OS (e.g. apt) or conda environment. Automatic search of required libraries and flags that are @@ -387,7 +391,7 @@

      Installation using conda -

      Building without linking LAPACKE#

      +

      Building without linking LAPACKE#

      Experimental

      To compile phono3py without linking LAPACKE in C, use the following command:

      % BUILD_WITHOUT_LAPACKE=ON pip install -e . -vvv
@@ -430,7 +434,12 @@ 
      Building without linking LAPACKE
      % conda install numpy scipy h5py pyyaml matplotlib-base c-compiler cxx-compiler "libblas=*=*mkl" spglib mkl-include cmake
+
      % conda install numpy scipy h5py pyyaml matplotlib-base c-compiler cxx-compiler cmake spglib
+
      
+
      
+
      Unless Building without linking LAPACKE, the following packages will be
+necessary to compile phono3py:
      
+
      % conda install "libblas=*=*mkl" mkl-include
 
      
 
      
 
      A libblas library can be chosen among [openblas, mkl, blis, netlib]. If
@@ -438,16 +447,17 @@ 
      Building without linking LAPACKE
      % conda install "libblas=*=*openblas"
 
      
 
      
-
      For macOS ARM64 system, currently only openblas can be chosen:
      
-
      % conda install numpy scipy h5py pyyaml matplotlib-base c-compiler cxx-compiler spglib cmake openblas
+
      For macOS ARM64 system:
      
+
      % conda install numpy scipy h5py pyyaml matplotlib-base c-compiler cxx-compiler spglib cmake
 
      
 
      
-
      Note that using hdf5 files on NFS mounted file system, you may have to disable
-file locking by setting
      
-
      export HDF5_USE_FILE_LOCKING=FALSE
+
      Unless Building without linking LAPACKE, the following package will be
+necessary to compile phono3py:
      
+
      % conda install openblas
 
      
 
      
-
      Install the latest phonopy and phono3py from github sources:
      
+
      The latest phonopy and phono3py are obtained from github, and they are
+compiled and installed by:
      
 
      % mkdir dev
 % cd dev
 % git clone https://github.com/phonopy/phonopy.git
@@ -458,28 +468,38 @@ 
      Building without linking LAPACKE pip install . -vvv
 
      
 
      
-
      The editable install (pip install -e) may not work depending on the
-computer environment. The conda packages dependency can often change and this
-recipe may not work properly. So if you find this instruction doesn’t work,
-it is very appreciated if letting us know it in the phonopy mailing list.
      • -
      -

      Installation of LAPACKE#

      +
      +

      Dependent libraries#

      +
      +

      OpenMP#

      +
      +

      GCC on Ubuntu#

      +

      With system provided gcc, libgomp1 may be necessary to enable OpenMP +multithreading support. This library is probably installed already in your +system. If you don’t have it and you use Ubuntu linux, it is installed by:

      +
      % sudo apt-get install libgomp1
+
      +
      +
      +
      +
      +

      LAPACKE#

      LAPACK library is used in a few parts of the code to diagonalize matrices. LAPACKE is the C-wrapper of LAPACK and LAPACK relies on BLAS. Both single-thread or multithread BLAS can be used in phono3py. In the following, multiple different ways of installation of LAPACKE are explained.

      -

      OpenBLAS provided by conda#

      +

      OpenBLAS provided by conda#

      The installation of LAPACKE is easy by conda. It is:

      % conda install -c conda-forge openblas
      -

      Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)#

      +

      Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)#

      LAPACKE (http://www.netlib.org/lapack/lapacke.html) can be installed from the Ubuntu package manager (liblapacke and liblapacke-dev):

      % sudo apt-get install liblapack-dev liblapacke-dev
@@ -487,32 +507,33 @@ 
      Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)<
      -
      -

      Multithreading and its controlling by C macro#

      -

      Phono3py uses multithreading concurrency in two ways. One is that written in the -code with OpenMP parallel for. The other is achieved by using multithreaded +

      +
      +

      Using HDF5 files on NFS mounted file system#

      +

      If you are using HDF5 files on an NFS-mounted file system, you might need to +disable file locking. This can be done by setting the following environment +variable:

      +
      export HDF5_USE_FILE_LOCKING=FALSE
+
      +
      +

      Trouble shooting#

      @@ -577,15 +598,19 @@

      Trouble shootingInstallation instruction of latest development version of phono3py -
    • Installation of LAPACKE
        -
      • OpenBLAS provided by conda
        • -
      • Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)
        • +
      • Dependent libraries diff --git a/objects.inv b/objects.inv index 7cbcca0fa9defb3d83ed35feedabf60e30429004..2e6ed3a034be378ed10c2fa421cad7e1d0e7c9e0 100644 GIT binary patch delta 3451 zcmV->4TSQ59P1m9k$;RtC)!$;R+5wEr5K2WC~SBOFP81j{`VeSNCFfUi)m*v2?3n* zorBxCL0Nh3bnc;|4BiE)kMLWxl08@ZGLF#4^nl6~9dceWl5^pkUO+`;t{9$GcMCKD$F@|hScQUx)aIHmY=lz zjrcx}015Xo2S!^#c^#+tEN1J!Tfw3y?5`YWPf%)olU&;*x9C45{NyCcLSEC z=EA^bpc}oHq7DCoyv4)))Lnfc^V=oJ%Xt)~6;EE$gps0qK1-g}B1}Ro2;bK|NOU3S zij~dqY2=H8ndU^U){gqDbD`RPh2FAYgJsr!f}Lt<3di4FpT9al+%5_<&`6UZ-J2%S z^B6F1$bXJUYzXiT791wJ>iLd{LFgv%Nz7shW?^C$D9y!3&cHa}U7Gu_wX7^oih3C$ z>ctfGatd=#laNJeXj<&1Q`zc?Y@)j~?2xw_SPbAC`dG;0^)GL}%hxoqB%LxJU;m7+ z-(26kL!Ve)2(_=Tez|(%_*^+iOKaU{c~{?bu73?133$%@k`!qqZ6k@cWyd~QXcu)0 zD@I&1V#zqEwE+{W2vAKRy6)a@JT$_RcHHVvC49$OK)`9F;I+dd{~YmbL4d8APVc7o=x+Q2A$9atuLP{44&g709LV>5do>FkRw=h14JhF@IftXGFJh73+?%II3HQ=oW;-r(An;{jR_m z12{}j3|*oF12Yd>%w)`gLYe`4d0;F-Z{Pg;KlrbI$go3xzx~@Ez_91AR=`hDn5Gck 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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": [[26, "a-convenient-script"]], "A practical way to check lattice thermal conductivity result": [[21, "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": 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"calculator-interface"]], "Calculator specific behaviors": [[14, "calculator-specific-behaviors"]], "Change Log": [[2, null]], "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 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"yang": 24, "year": [3, 17], "yet": [2, 8], "yield": 24, "you": [3, 4, 10, 12, 13, 22, 23], "your": [1, 12, 13], "your_shel": 13, "yxx": 15, "yxz": 6, "yy": [1, 7, 10, 15, 24], "yz": [1, 7, 10, 24], "zero": [2, 4, 6, 7, 10], "zhang": 24, "zone": [2, 3, 7, 10, 20, 23, 24], "zr": 24, "zsh": [18, 26], "zyi": 17, "zz": [1, 6, 7, 10, 17, 24], "zzz": 17}, "titles": ["How to write phono3py documentation", "Auxiliary tools", "Change Log", "How to cite phono3py", "Command options / Setting tags", "CRYSTAL & phono3py calculation", "Force constants calculation with cutoff pair-distance", "Direct solution of linearized phonon Boltzmann equation", "Examples", "External tools", "How to read the results stored in hdf5 files", "Welcome to phono3py", "Input / Output files", "Installation", "Interfaces to calculators", "Phono3py API", "phono3py-load command", "Force constants calculation using pypolymlp (machine learning potential)", "Quantum ESPRESSO (pw) & phono3py calculation", "Force constants 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4, "wte": 24, "xmax": 1, "yaml": [6, 12, 19], "ymax": 1, "zmax": 1, "zone": [4, 21]}}) \ 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"]], "--fc-calc, --fc-calculator (FC_CALCULATOR)": [[4, "fc-calc-fc-calculator-fc-calculator"]], "--fc-calc-opt, --fc-calculator-options (FC_CALCULATOR_OPTIONS)": [[4, "fc-calc-opt-fc-calculator-options-fc-calculator-options"]], "--fc-symmetry (FC_SYMMETRY = .TRUE.)": [[4, "fc-symmetry-fc-symmetry-true"]], "--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"]], "--rd (RANDOM_DISPLACEMENTS), --rd-fc2 (RANDOM_DISPLACEMENTS_FC2) and --random-seed (RANDOM_SEED)": [[4, "rd-random-displacements-rd-fc2-random-displacements-fc2-and-random-seed-random-seed"]], "--read-gamma (READ_GAMMA = .TRUE.)": [[4, "read-gamma-read-gamma-true"]], "--read-phonon (READ_PHONON = .TRUE.)": [[4, 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(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": [[26, "a-convenient-script"]], "A practical way to check lattice thermal conductivity result": [[21, "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"]], "Aug-23-2024: Version 3.4": [[2, "aug-23-2024-version-3-4"]], "Aug-6-2024: Version 3.3.3": [[2, "aug-6-2024-version-3-3-3"]], "Aug-8-2024: Version 3.3.4": [[2, "aug-8-2024-version-3-3-4"]], "Auxiliary tools": [[1, null]], "Averaged phonon-phonon interaction strength": [[20, "averaged-phonon-phonon-interaction-strength"]], "Brillouin zone integration": [[4, "brillouin-zone-integration"]], "Brillouin zone summation": [[21, "brillouin-zone-summation"]], "Building with automatic search of library configurations by cmake": [[13, "building-with-automatic-search-of-library-configurations-by-cmake"]], "Building without linking LAPACKE": [[13, "building-without-linking-lapacke"]], "CRYSTAL & phono3py calculation": [[5, null]], "Calculation of force constants": [[19, "calculation-of-force-constants"]], "Calculator interface": [[4, "calculator-interface"]], "Calculator specific behaviors": [[14, "calculator-specific-behaviors"]], "Change Log": [[2, null]], "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 pypolymlp": [[17, "citation-of-pypolymlp"]], "Citation of solution of the Wigner transport equation (--wigner)": [[3, "citation-of-solution-of-the-wigner-transport-equation-wigner"]], "Command options / Setting tags": [[4, null]], "Computational cost": [[24, "computational-cost"]], "Contributors": [[11, "contributors"]], "Convergence with respect to dataset size": [[17, "convergence-with-respect-to-dataset-size"]], "Create FORCES_FC3 and FORCES_FC2": [[19, "create-forces-fc3-and-forces-fc2"]], "Create phono3py_params.yaml": [[19, "create-phono3py-params-yaml"]], "Creating supercells with displacements": [[6, "creating-supercells-with-displacements"]], "Crystal structure": [[15, "crystal-structure"]], "Cutoff pair-distance for fc3 calculation": [[19, "cutoff-pair-distance-for-fc3-calculation"]], "Cutoff parameter of pseudo inversion": [[7, "cutoff-parameter-of-pseudo-inversion"]], "Cutoff-pair displacements": [[20, "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"]], "Dependent libraries": [[13, "dependent-libraries"]], "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, null]], "Displacement creation": [[4, "displacement-creation"]], "Displacement dataset generation": [[15, "displacement-dataset-generation"]], "Displacement distance of atoms": [[21, "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"]], "Examples": [[8, null]], "External tools": [[9, null]], "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": [[21, "file-format-compatibility-with-phonopy"]], "Force constants": [[4, "force-constants"]], "Force constants calculation": [[15, "force-constants-calculation"]], "Force constants calculation using pypolymlp (machine learning potential)": [[17, null]], "Force constants calculation with cutoff pair-distance": [[6, null]], "Force constants calculation with random displacements of atoms": [[19, null]], "GCC on Ubuntu": [[13, "gcc-on-ubuntu"]], "General options": [[1, "general-options"]], "Generation of random directional displacements": [[19, "generation-of-random-directional-displacements"]], "HDF5 files": [[12, "hdf5-files"]], "How to calculate": [[17, "how-to-calculate"]], "How to cite phono3py": [[3, null]], "How to compile": [[0, "how-to-compile"]], "How to do it": [[26, "how-to-do-it"]], "How to know grid point index number corresponding to grid address": [[10, "how-to-know-grid-point-index-number-corresponding-to-grid-address"]], "How to publish": [[0, "how-to-publish"]], "How to read the results stored in hdf5 files": [[10, null]], "How to use": [[7, "how-to-use"], [24, "how-to-use"]], "How to use HDF5 python library": [[10, "how-to-use-hdf5-python-library"]], "How to use phono3py-kaccum": [[1, "how-to-use-phono3py-kaccum"]], "How to write phono3py documentation": [[0, null]], "Imaginary and real parts of self energy": [[4, "imaginary-and-real-parts-of-self-energy"]], "Importance of numerical quality of force constants": [[21, "importance-of-numerical-quality-of-force-constants"]], "Input / Output files": [[12, null]], "Input cell file name": [[4, "input-cell-file-name"]], "Installation": [[13, null]], "Installation from source code": [[13, "installation-from-source-code"]], "Installation instruction of latest development version of phono3py": [[13, "installation-instruction-of-latest-development-version-of-phono3py"]], "Installation using conda": [[13, "installation-using-conda"]], "Interfaces to calculators": [[14, null]], "Intermediate text files": [[12, "intermediate-text-files"]], "Jan-29-2021: Version 1.22.0": [[2, "jan-29-2021-version-1-22-0"]], "Joint density of states (JDOS) and weighted-JDOS": [[4, "joint-density-of-states-jdos-and-weighted-jdos"]], "Jul-22-2021: Version 2.0.0": [[2, "jul-22-2021-version-2-0-0"]], "Jul-22-2024: Version 3.3.2": [[2, "jul-22-2024-version-3-3-2"]], 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"memory-usage"]], "Methods to solve phonon Boltzmann equation and Wigner formulation": [[4, "methods-to-solve-phonon-boltzmann-equation-and-wigner-formulation"]], "Mode-Gruneisen parameter from 3rd order force constants": [[4, "mode-gruneisen-parameter-from-3rd-order-force-constants"]], "Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)": [[13, "netlib-lapacke-provided-by-ubuntu-package-manager-with-single-thread-blas"]], "Non-analytical term correction": [[4, "non-analytical-term-correction"]], "Non-analytical term correction parameters": [[15, "non-analytical-term-correction-parameters"]], "Nov-13-2024: Version 3.7.0": [[2, "nov-13-2024-version-3-7-0"]], "Nov-17-2017: version 1.12.3": [[2, "nov-17-2017-version-1-12-3"]], "Nov-22-2017: version 1.12.5": [[2, "nov-22-2017-version-1-12-5"]], "Nov-22-2018: version 1.14.3": [[2, "nov-22-2018-version-1-14-3"]], "Nov-25-2024: Version 3.8.0": [[2, "nov-25-2024-version-3-8-0"]], "Nov-27-2016: version 1.11.5": [[2, 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"sampling-frequency-for-distribution-functions"]], "Scattering": [[4, "scattering"]], "Self-energy, spectral function, joint-density of states": [[20, "self-energy-spectral-function-joint-density-of-states"]], "Sep-13-2024: Version 3.5": [[2, "sep-13-2024-version-3-5"]], "Sep-19-2024: Version 3.5.1": [[2, "sep-19-2024-version-3-5-1"]], "Sep-24-2024: Version 3.5.2": [[2, "sep-24-2024-version-3-5-2"]], "Sep-26-2015: version 0.9.13": [[2, "sep-26-2015-version-0-9-13"]], "Sep-30-2020: Version 1.21.0": [[2, "sep-30-2020-version-1-21-0"]], "Si-PBE": [[6, "si-pbe"]], "Simple text file": [[12, "simple-text-file"]], "Solution of the WTE, exact treatment of scattering": [[24, "solution-of-the-wte-exact-treatment-of-scattering"]], "Solution of the WTE, scattering in the RTA approximation": [[24, "solution-of-the-wte-scattering-in-the-rta-approximation"]], "Solution of the Wigner transport equation": [[24, null]], "Solver choice for diagonalization": [[7, "solver-choice-for-diagonalization"]], 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