phono3py 3.3.2__tar.gz → 3.3.3__tar.gz

{phono3py-3.3.2 → phono3py-3.3.3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: phono3py
-Version: 3.3.2
+Version: 3.3.3
 Summary: This is the phono3py module.
 Author-Email: Atsushi Togo <atztogo@gmail.com>
 License: Copyright (c) 2015-2024, Phonopy. All rights reserved.

phono3py-3.3.3/example/NaCl-rd/README.md

@@ -0,0 +1,80 @@
+# Example of using random directional displacements
+
+## How to use symfc
+
+This example utilizes an NaCl calculation result from A. Togo and A. Seko, J.
+Chem. Phys. 160, 211001 (2024). Supercells of 2x2x2 and 4x4x4 conventional unit
+cells are chosen for the third-order force constants (fc3) and second-order
+force constants (fc2), respectively. Displacement-force datasets consisting of
+100 supercells for fc3 and 2 supercells for fc2 are extracted and stored in
+`phono3py_params_NaCl.yaml.xz`. Random directional displacements of a constant
+0.03 Angstrom are used.
+
+To calculate force constants, an external force constants calculator is
+necessary. Here, the symfc tool (available at https://github.com/symfc/symfc) is
+used, which can be easily installed via pip or conda.
+
+The `fc3.hdf5` and `fc2.hdf5` are computed using the command:
+
+```
+% phono3py-load phono3py_params_NaCl.yaml.xz --symfc -v
+```
+
+Lattice thermal conductivity (LTC) is calculated with the following command:
+
+```
+% phono3py-load phono3py_params_NaCl.yaml.xz --br --ts 300 --mesh 50
+```
+
+By this, LTC is obtained around 8.3 W/m-k.
+
+
+## How to use pypolymlp
+
+When supercell energies are included in `phono3py_params.yaml` like file, the
+polynomial machine learning potential (poly-MLP) by pypolymlp can be used to
+calculate fc3 by the following command:
+
+```bash
+% phono3py-load phono3py_params_NaCl.yaml.xz --pypolymlp --symfc --rd 400 -v
+```
+
+the procedure below is performed:
+
+1. Poly-MLPs are computed from the displacement-force dataset for fc3. This is
+   activated by `--pypolymlp` option.
+2. 800=400+400 supercells for random directional displacements are generated,
+   where 400+400 means 400 supercells with random displacements (u) and 400
+   supercells with opposite displacement vectors (-u). This is activated by
+   `--rd 400` option. The default displacement distance is 0.001 Angstrom in
+   `--pypolymlp` mode. Since random displacements are generated `--symfc` has to
+   be specified for fc3. In this example, random displacements are used for fc2,
+   too, `--symfc` is applied to both of fc3 and fc2. Without `--rd` option,
+   systematic displacements are generated, for which the option `--fc-calc "symfc|"`
+   has to be specified instead of `--symfc` (equivalent to `--fc-calc "symfc|symfc")`).
+3. Forces on atoms in these 800 supercells are calculated using poly-MLP.
+4. Force constants are calculated.
+
+
+The `fc3.hdf5` and `fc2.hdf5` are obtained. Using these force constants, LTC is
+calculated by
+
+```bash
+% phono3py-load phono3py_params_NaCl.yaml.xz --br --ts 300 --mesh 50
+```
+
+and the LTC value of around 8.2 W/m-k is obtained.
+
+## Generating phono3py_params.yaml from vasprun.xml's
+
+`phono3py_params.yaml` is generated from
+
+```bash
+% phono3py phono3py_disp.yaml --cf3 NaCl-vasprun/vasprun-{00001..00100}.xml --cf2 NaCl-vasprun/vasprun-ph0000{1,2}.xml --sp
+```
+
+This command reads electronic energies of supercells from `vasprun.xml`s and
+writes them into `phono3py_params.yaml`, too. Here, `phono3py_disp.yaml` is not
+included in this example, but `phono3py_params_NaCl.yaml.xz` can be used to run
+this example since corresponding information of displacements is included in
+this file, too.

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/_version.py

@@ -12,5 +12,5 @@ __version__: str
 __version_tuple__: VERSION_TUPLE
 version_tuple: VERSION_TUPLE
 
-__version__ = version = '3.3.2'
-__version_tuple__ = version_tuple = (3, 3, 2)
+__version__ = version = '3.3.3'
+__version_tuple__ = version_tuple = (3, 3, 3)

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/cui/create_force_constants.py

@@ -168,14 +168,9 @@ def create_phono3py_force_constants(
     if settings.read_fc2:
         _read_phono3py_fc2(phono3py, symmetrize_fc2, input_filename, log_level)
     else:
-        if phono3py.phonon_supercell_matrix is None:
-            force_filename = "FORCES_FC3"
-        else:
-            force_filename = "FORCES_FC2"
         _create_phono3py_fc2(
             phono3py,
             ph3py_yaml,
-            force_filename,
             symmetrize_fc2,
             settings.is_compact_fc,
             fc_calculator,
@@ -219,20 +214,22 @@ def parse_forces(
 
     """
     filename_read_from: Optional[str] = None
-
+    dataset = None
     calculator = phono3py.calculator
+
     # Get dataset from ph3py_yaml. dataset can be None.
     # physical_units can be overwritten if calculator is found in ph3py_yaml.
-    dataset = _extract_dataset_from_ph3py_yaml(ph3py_yaml, fc_type)
+    if ph3py_yaml:
+        dataset = _extract_dataset_from_ph3py_yaml(ph3py_yaml, fc_type)
     if dataset and ph3py_yaml.calculator:
         calculator = ph3py_yaml.calculator
 
     physical_units = get_default_physical_units(calculator)
 
-    if fc_type == "phonon_fc2":
-        natom = len(phono3py.phonon_supercell)
-    else:
+    if phono3py.phonon_supercell is None or fc_type == "fc3":
         natom = len(phono3py.supercell)
+    else:
+        natom = len(phono3py.phonon_supercell)
 
     if dataset:
         filename_read_from = phono3py_yaml_filename
@@ -269,20 +266,18 @@ def parse_forces(
     assert dataset is not None
 
     if "natom" in dataset and dataset["natom"] != natom:
-        msg = (
+        raise RuntimeError(
             "Number of atoms in supercell is not consistent with "
-            '"%s".' % filename_read_from
+            f'"{filename_read_from}".'
         )
-        raise RuntimeError(msg)
 
     if log_level and filename_read_from is not None:
         print(
-            'Displacement dataset for %s was read from "%s".'
-            % (fc_type, filename_read_from)
+            f'Displacement dataset for {fc_type} was read from "{filename_read_from}".'
         )
 
     # Overwrite dataset['cutoff_distance'] when necessary.
-    if cutoff_pair_distance:
+    if fc_type == "fc3" and cutoff_pair_distance:
         if "cutoff_distance" not in dataset or (
             "cutoff_distance" in dataset
             and cutoff_pair_distance < dataset["cutoff_distance"]
@@ -295,10 +290,10 @@ def parse_forces(
     # dataset comes either from disp_fc*.yaml or phono3py*.yaml.
     if not forces_in_dataset(dataset):
         if force_filename is not None:
-            if fc_type == "phonon_fc2":
-                parse_FORCES_FC2(dataset, filename=force_filename)
-            else:
+            if fc_type == "fc3":
                 parse_FORCES_FC3(dataset, filename=force_filename)
+            else:
+                parse_FORCES_FC2(dataset, filename=force_filename)
 
             if log_level:
                 print(
@@ -452,10 +447,8 @@ def read_type2_dataset(natom, filename="FORCES_FC3", log_level=0) -> Optional[di
         if len_first_line == 6:
             dataset = get_dataset_type2(f, natom)
             if log_level:
-                print(
-                    "%d snapshots were found in %s."
-                    % (len(dataset["displacements"]), "FORCES_FC3")
-                )
+                n_disp = len(dataset["displacements"])
+                print(f'{n_disp} snapshots were found in "{filename}".')
         else:
             dataset = None
     return dataset
@@ -663,7 +656,6 @@ def run_pypolymlp_to_compute_phonon_forces(
 def _create_phono3py_fc2(
     phono3py: Phono3py,
     ph3py_yaml: Optional[Phono3pyYaml],
-    force_filename,
     symmetrize_fc2,
     is_compact_fc,
     fc_calculator,
@@ -675,6 +667,11 @@ def _create_phono3py_fc2(
     force_filename is either "FORCES_FC2" or "FORCES_FC3".
 
     """
+    if phono3py.phonon_supercell_matrix is None:
+        force_filename = "FORCES_FC3"
+    else:
+        force_filename = "FORCES_FC2"
+
     _ph3py_yaml = _get_default_ph3py_yaml(ph3py_yaml)
 
     try:
@@ -682,7 +679,7 @@ def _create_phono3py_fc2(
             phono3py,
             ph3py_yaml=_ph3py_yaml,
             force_filename=force_filename,
-            fc_type="fc2",
+            fc_type="phonon_fc2",
             log_level=log_level,
         )
     except RuntimeError as e:
@@ -752,12 +749,13 @@ def _to_ndarray(array, dtype="double"):
         return array
 
 
-def _extract_dataset_from_ph3py_yaml(ph3py_yaml: Optional[Phono3pyYaml], fc_type):
-    dataset = None
-    if fc_type == "phonon_fc2":
-        if ph3py_yaml and ph3py_yaml.phonon_dataset is not None:
-            dataset = copy.deepcopy(ph3py_yaml.phonon_dataset)
+def _extract_dataset_from_ph3py_yaml(
+    ph3py_yaml: Optional[Phono3pyYaml], fc_type
+) -> Optional[dict]:
+    if ph3py_yaml.phonon_supercell is None or fc_type == "fc3":
+        if ph3py_yaml.dataset is not None:
+            return copy.deepcopy(ph3py_yaml.dataset)
     else:
-        if ph3py_yaml and ph3py_yaml.dataset is not None:
-            dataset = copy.deepcopy(ph3py_yaml.dataset)
-    return dataset
+        if ph3py_yaml.phonon_dataset is not None:
+            return copy.deepcopy(ph3py_yaml.phonon_dataset)
+    return None

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/cui/create_force_sets.py

@@ -107,6 +107,8 @@ def create_FORCES_FC3_and_FORCES_FC2(
                 print("%s could not be created." % "FORCES_FC2")
                 print_error()
             sys.exit(1)
+    else:
+        calc_dataset_fc2 = None
 
     if settings.save_params:
         fc3_yaml_filename = "phono3py_params.yaml"
@@ -349,7 +351,10 @@ def _get_force_sets_fc3(
 
 
 def _set_forces_and_nac_params(
-    ph3py_yaml: Phono3pyYaml, settings, calc_dataset_fc3: dict, calc_dataset_fc2: dict
+    ph3py_yaml: Phono3pyYaml,
+    settings,
+    calc_dataset_fc3: dict,
+    calc_dataset_fc2: Optional[dict],
 ):
     if "first_atoms" in ph3py_yaml.dataset:
         count = len(ph3py_yaml.dataset["first_atoms"])
@@ -375,7 +380,7 @@ def _set_forces_and_nac_params(
             calc_dataset_fc3["supercell_energies"], dtype="double"
         )
 
-    if settings.create_forces_fc2:
+    if settings.create_forces_fc2 and calc_dataset_fc2:
         if "first_atoms" in ph3py_yaml.phonon_dataset:
             for i, d in enumerate(ph3py_yaml.phonon_dataset["first_atoms"]):
                 d["forces"] = calc_dataset_fc2["forces"][i]

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/cui/create_supercells.py

@@ -35,8 +35,10 @@
 # POSSIBILITY OF SUCH DAMAGE.
 
 from phonopy.interface.calculator import write_supercells_with_displacements
+from phonopy.structure.cells import print_cell
 
 from phono3py import Phono3py
+from phono3py.cui.show_log import print_supercell_matrix
 from phono3py.interface.calculator import (
     get_additional_info_to_write_fc2_supercells,
     get_additional_info_to_write_supercells,
@@ -92,6 +94,16 @@ def create_phono3py_supercells(
     if log_level:
         print("")
         print('Unit cell was read from "%s".' % optional_structure_info[0])
+        print("-" * 32 + " unit cell " + "-" * 33)  # 32 + 11 + 33 = 76
+        print_cell(phono3py.unitcell)
+        print("-" * 76)
+        print_supercell_matrix(
+            phono3py.supercell_matrix, phono3py.phonon_supercell_matrix
+        )
+        if phono3py.primitive_matrix is not None:
+            print("Primitive matrix:")
+            for v in phono3py.primitive_matrix:
+                print("  %s" % v)
         print("Displacement distance: %s" % distance)
 
     ids = []
@@ -125,6 +137,7 @@ def create_phono3py_supercells(
             print("Number of displacement supercell files created: %d" % num_disp_files)
 
     if phono3py.phonon_supercell_matrix is not None:
+        num_disps = len(phono3py.phonon_supercells_with_displacements)
         additional_info = get_additional_info_to_write_fc2_supercells(
             interface_mode, phono3py.phonon_supercell_matrix
         )

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/cui/load.py

@@ -588,9 +588,9 @@ def _get_dataset_phonon_dataset_or_fc2(
         )
     elif (
         forces_fc2_filename is not None or pathlib.Path("FORCES_FC2").exists()
-    ) and ph3py.phonon_supercell_matrix:
+    ) and ph3py.phonon_supercell_matrix is not None:
         if forces_fc2_filename is None:
-            force_filename = forces_fc2_filename
+            force_filename = "FORCES_FC2"
         else:
             force_filename = forces_fc2_filename
         phonon_dataset = _get_dataset_for_fc2(

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/cui/phono3py_script.py

@@ -36,8 +36,10 @@
 
 from __future__ import annotations
 
+import argparse
 import datetime
 import sys
+from typing import Optional
 
 import numpy as np
 from phonopy.cui.collect_cell_info import collect_cell_info
@@ -75,7 +77,7 @@ from phono3py.cui.load import (
     set_dataset_and_force_constants,
 )
 from phono3py.cui.phono3py_argparse import get_parser
-from phono3py.cui.settings import Phono3pyConfParser
+from phono3py.cui.settings import Phono3pyConfParser, Phono3pySettings
 from phono3py.cui.show_log import (
     show_general_settings,
     show_phono3py_cells,
@@ -212,7 +214,7 @@ def get_run_mode(settings):
     return run_mode
 
 
-def start_phono3py(**argparse_control):
+def start_phono3py(**argparse_control) -> tuple[argparse.Namespace, int]:
     """Parse arguments and set some basic parameters."""
     parser, deprecated = get_parser(**argparse_control)
     args = parser.parse_args()
@@ -310,7 +312,9 @@ def get_input_output_filenames_from_args(args):
     return input_filename, output_filename
 
 
-def get_cell_info(settings, cell_filename, log_level):
+def get_cell_info(
+    settings: Phono3pySettings, cell_filename: str, log_level: int
+) -> dict:
     """Return calculator interface and crystal structure information."""
     cell_info = collect_cell_info(
         supercell_matrix=settings.supercell_matrix,
@@ -513,6 +517,58 @@ def grid_addresses_to_grid_points(grid_addresses, bz_grid):
     return bz_grid.grg2bzg[grid_points]
 
 
+def create_supercells_with_displacements(
+    settings: Phono3pySettings,
+    cell_info: dict,
+    confs_dict: dict,
+    unitcell_filename: str,
+    interface_mode: Optional[str],
+    load_phono3py_yaml: bool,
+    symprec: float,
+    log_level: int,
+):
+    """Create supercells and write displacements."""
+    if (
+        settings.create_displacements
+        or settings.random_displacements
+        or settings.random_displacements_fc2
+    ):
+        phono3py = create_phono3py_supercells(
+            cell_info,
+            settings,
+            symprec,
+            interface_mode=interface_mode,
+            log_level=log_level,
+        )
+
+        store_nac_params(
+            phono3py,
+            settings,
+            cell_info["phonopy_yaml"],
+            unitcell_filename,
+            log_level,
+            nac_factor=Hartree * Bohr,
+            load_phonopy_yaml=load_phono3py_yaml,
+        )
+
+        if log_level:
+            if phono3py.supercell.magnetic_moments is None:
+                print("Spacegroup: %s" % phono3py.symmetry.get_international_table())
+            else:
+                print(
+                    "Number of symmetry operations in supercell: %d"
+                    % len(phono3py.symmetry.symmetry_operations["rotations"])
+                )
+
+        finalize_phono3py(
+            phono3py,
+            confs_dict,
+            log_level,
+            write_displacements=True,
+            filename="phono3py_disp.yaml",
+        )
+
+
 def store_force_constants(
     phono3py: Phono3py,
     settings,
@@ -853,7 +909,7 @@ def main(**argparse_control):
     # warnings.simplefilter("error")
     load_phono3py_yaml = argparse_control.get("load_phono3py_yaml", False)
 
-    if "args" in argparse_control:  # For pytest
+    if "args" in argparse_control:  # This is for pytest.
         args = argparse_control["args"]
         log_level = args.log_level
     else:
@@ -926,29 +982,16 @@ def main(**argparse_control):
     ######################################################
     # Create supercells with displacements and then exit #
     ######################################################
-    if settings.create_displacements:
-        phono3py = create_phono3py_supercells(
-            cell_info,
+    if not settings.use_pypolymlp:
+        create_supercells_with_displacements(
             settings,
-            symprec,
-            interface_mode=interface_mode,
-            log_level=log_level,
-        )
-
-        if phono3py.supercell.magnetic_moments is None:
-            print("Spacegroup: %s" % phono3py.symmetry.get_international_table())
-        else:
-            print(
-                "Number of symmetry operations in supercell: %d"
-                % len(phono3py.symmetry.symmetry_operations["rotations"])
-            )
-
-        finalize_phono3py(
-            phono3py,
+            cell_info,
             confs_dict,
+            unitcell_filename,
+            interface_mode,
+            load_phono3py_yaml,
+            symprec,
             log_level,
-            write_displacements=True,
-            filename="phono3py_disp.yaml",
         )
 
     #######################
@@ -1067,15 +1110,16 @@ def main(**argparse_control):
     ##################################
     # Non-analytical term correction #
     ##################################
-    store_nac_params(
-        phono3py,
-        settings,
-        cell_info["phonopy_yaml"],
-        unitcell_filename,
-        log_level,
-        nac_factor=Hartree * Bohr,
-        load_phonopy_yaml=load_phono3py_yaml,
-    )
+    if settings.is_nac:
+        store_nac_params(
+            phono3py,
+            settings,
+            cell_info["phonopy_yaml"],
+            unitcell_filename,
+            log_level,
+            nac_factor=Hartree * Bohr,
+            load_phonopy_yaml=load_phono3py_yaml,
+        )
 
     ###################
     # Force constants #

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/cui/settings.py

@@ -715,6 +715,7 @@ class Phono3pyConfParser(ConfParser):
                 "conductivity_type",
                 "create_forces_fc3_file",
                 "output_yaml_filename",
+                "subtract_forces",
             ):
                 self.set_parameter(conf_key, confs[conf_key])
 

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/cui/show_log.py

@@ -35,6 +35,8 @@
 # POSSIBILITY OF SUCH DAMAGE.
 
 import sys
+from collections.abc import Sequence
+from typing import Optional, Union
 
 import numpy as np
 from phonopy.structure.cells import print_cell
@@ -68,6 +70,23 @@ def show_general_settings(
         print("Calculator interface: %s" % phono3py.calculator)
     print('Crystal structure was read from "%s".' % cell_filename)
 
+    print_supercell_matrix(supercell_matrix, phonon_supercell_matrix)
+
+    if is_primitive_axes_auto:
+        print("Primitive matrix (Auto):")
+        for v in primitive_matrix:
+            print("  %s" % v)
+    elif primitive_matrix is not None:
+        print("Primitive matrix:")
+        for v in primitive_matrix:
+            print("  %s" % v)
+
+
+def print_supercell_matrix(
+    supercell_matrix: Union[Sequence, np.ndarray],
+    phonon_supercell_matrix: Optional[Union[Sequence, np.ndarray]] = None,
+):
+    """Print supercell matrix."""
     if (np.diag(np.diag(supercell_matrix)) - supercell_matrix).any():
         print("Supercell matrix (dim):")
         for v in supercell_matrix:
@@ -81,14 +100,6 @@ def show_general_settings(
                 print("  %s" % v)
         else:
             print("Phonon supercell (dim-fc2): %s" % np.diag(phonon_supercell_matrix))
-    if is_primitive_axes_auto:
-        print("Primitive matrix (Auto):")
-        for v in primitive_matrix:
-            print("  %s" % v)
-    elif primitive_matrix is not None:
-        print("Primitive matrix:")
-        for v in primitive_matrix:
-            print("  %s" % v)
 
 
 def show_phono3py_cells(phono3py: Phono3py):

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/file_IO.py

@@ -38,7 +38,7 @@ from __future__ import annotations
 import os
 import warnings
 from collections.abc import Sequence
-from typing import Optional, Union
+from typing import Optional, TextIO, Union
 
 import h5py
 import numpy as np
@@ -46,7 +46,11 @@ from phonopy.cui.load_helper import read_force_constants_from_hdf5
 
 # This import is deactivated for a while.
 # from phonopy.file_IO import write_force_constants_to_hdf5
-from phonopy.file_IO import check_force_constants_indices, get_cell_from_disp_yaml
+from phonopy.file_IO import (
+    check_force_constants_indices,
+    get_cell_from_disp_yaml,
+    write_FORCE_SETS,
+)
 
 from phono3py.version import __version__
 
@@ -196,33 +200,71 @@ def write_FORCES_FC2(disp_dataset, forces_fc2=None, fp=None, filename="FORCES_FC
     else:
         w = fp
 
-    for i, disp1 in enumerate(disp_dataset["first_atoms"]):
-        w.write("# File: %-5d\n" % (i + 1))
-        w.write("# %-5d " % (disp1["number"] + 1))
-        w.write("%20.16f %20.16f %20.16f\n" % tuple(disp1["displacement"]))
-        if "forces" in disp1 and forces_fc2 is None:
-            force_set = disp1["forces"]
+    if "first_atoms" in disp_dataset:
+        for i, disp1 in enumerate(disp_dataset["first_atoms"]):
+            w.write("# File: %-5d\n" % (i + 1))
+            w.write("# %-5d " % (disp1["number"] + 1))
+            w.write("%20.16f %20.16f %20.16f\n" % tuple(disp1["displacement"]))
+            if "forces" in disp1 and forces_fc2 is None:
+                force_set = disp1["forces"]
+            else:
+                force_set = forces_fc2[i]
+            for forces in force_set:
+                w.write("%15.10f %15.10f %15.10f\n" % tuple(forces))
+    else:
+        if "forces" in disp_dataset:
+            write_FORCE_SETS(disp_dataset, filename="FORCES_FC2")
         else:
-            force_set = forces_fc2[i]
-        for forces in force_set:
-            w.write("%15.10f %15.10f %15.10f\n" % tuple(forces))
+            if forces_fc2 is None:
+                raise RuntimeError("No forces are found.")
+            dataset = disp_dataset.copy()
+            dataset["forces"] = forces_fc2
+            write_FORCE_SETS(dataset, filename="FORCES_FC2")
 
     if fp is None:
         w.close()
 
 
-def write_FORCES_FC3(disp_dataset, forces_fc3=None, fp=None, filename="FORCES_FC3"):
+def write_FORCES_FC3(
+    disp_dataset: dict,
+    forces_fc3: Optional[Sequence] = None,
+    fp: Optional[TextIO] = None,
+    filename: str = "FORCES_FC3",
+):
     """Write FORCES_FC3.
 
     fp : IO object, optional, default=None
         When this is given, FORCES_FC3 content is written into this IO object.
 
     """
-    if fp is None:
-        w = open(filename, "w")
+    if "first_atoms" in disp_dataset:
+        if fp is None:
+            with open(filename, "w") as w:
+                _write_FORCES_FC3_typeI(disp_dataset, w, forces_fc3=forces_fc3)
+        else:
+            _write_FORCES_FC3_typeI(disp_dataset, fp, forces_fc3=forces_fc3)
     else:
-        w = fp
+        if "forces" in disp_dataset:
+            write_FORCE_SETS(disp_dataset, filename="FORCES_FC3")
+        else:
+            if forces_fc3 is None:
+                raise RuntimeError("No forces are found.")
+            dataset = disp_dataset.copy()
+            dataset["forces"] = forces_fc3
+            write_FORCE_SETS(dataset, filename="FORCES_FC3")
 
+
+def _write_FORCES_FC3_typeI(
+    disp_dataset: dict,
+    w: Optional[TextIO],
+    forces_fc3: Optional[Sequence] = None,
+):
+    """Write FORCES_FC3.
+
+    w : TextIO object, optional, default=None
+        When this is given, FORCES_FC3 content is written into this IO object.
+
+    """
     natom = disp_dataset["natom"]
     num_disp1 = len(disp_dataset["first_atoms"])
     count = num_disp1
@@ -253,15 +295,10 @@ def write_FORCES_FC3(disp_dataset, forces_fc3=None, fp=None, filename="FORCES_FC
                     w.write("%15.10f %15.10f %15.10f\n" % tuple(force))
                 file_count += 1
             else:
-                # for forces in forces_fc3[i]:
-                #     w.write("%15.10f %15.10f %15.10f\n" % (tuple(forces)))
                 for _ in range(natom):
                     w.write("%15.10f %15.10f %15.10f\n" % (0, 0, 0))
             count += 1
 
-    if fp is None:
-        w.close()
-
 
 def write_fc3_to_hdf5(fc3, filename="fc3.hdf5", p2s_map=None, compression="gzip"):
     """Write fc3 in fc3.hdf5.

{phono3py-3.3.2 → phono3py-3.3.3}/phono3py/version.py

@@ -34,4 +34,4 @@
 # ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE
 # POSSIBILITY OF SUCH DAMAGE.
 
-__version__ = "3.3.2"
+__version__ = "3.3.3"