Symfc is used to handle random displacements unless specified in CUI.

doc/pypolymlp.md

@@ -269,9 +269,9 @@ Having `phono3py_params.yaml`, phono3py is executed with `--pypolymlp` option,
  | |_) | | | | (_) | | | | (_) |__) | |_) | |_| |
  | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, |
  |_|                                |_|    |___/
-                                           3.5.0
+                                      3.11.2
 
--------------------------[time 2024-09-19 15:33:23]-------------------------
+-------------------------[time 2025-01-15 16:43:57]-------------------------
 Compiled with OpenMP support (max 10 threads).
 Running in phono3py.load mode.
 Python version 3.12.6
@@ -287,7 +287,6 @@ Primitive matrix:
 Spacegroup: Fm-3m (225)
 Use -v option to watch primitive cell, unit cell, and supercell structures.
 NAC parameters were read from "phono3py_params.yaml".
------------------------------ Force constants ------------------------------
 Displacement dataset for fc3 was read from "phono3py_params.yaml".
 ----------------------------- pypolymlp start ------------------------------
 Pypolymlp is a generator of polynomial machine learning potentials.
@@ -304,39 +303,40 @@ Clear training X.T @ X
 Calculate X.T @ X for test data
 Clear test X.T @ X
 Regression: model selection ...
-- alpha = 1.000e-03 : rmse (train, test) = 9.39542e+14 9.39543e+14
-- alpha = 1.000e-02 : rmse (train, test) = 9.39542e+14 9.39543e+14
-- alpha = 1.000e-01 : rmse (train, test) = 0.03738 0.04961
-- alpha = 1.000e+00 : rmse (train, test) = 0.03900 0.04742
-- alpha = 1.000e+01 : rmse (train, test) = 0.04058 0.04584
+- alpha = 1.000e-03 : rmse (train, test) = 1.12211e+15 1.12211e+15
+- alpha = 1.000e-02 : rmse (train, test) = 1.12211e+15 1.12211e+15
+- alpha = 1.000e-01 : rmse (train, test) = 0.00002 0.00002
+- alpha = 1.000e+00 : rmse (train, test) = 0.00002 0.00002
+- alpha = 1.000e+01 : rmse (train, test) = 0.00002 0.00002
 MLPs were written into "phono3py.pmlp"
 ------------------------------ pypolymlp end -------------------------------
 Generate random displacements
   Twice of number of snapshots will be generated for plus-minus displacements.
   Displacement distance: 0.001
 Evaluate forces in 400 supercells by pypolymlp
+----------------------------- Force constants ------------------------------
 -------------------------------- Symfc start -------------------------------
-Symfc is a non-trivial force constants calculator. Please cite the paper:
-A. Seko and A. Togo, arXiv:2403.03588.
+Symfc is a force constants calculator. See the following paper:
+A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024).
 Symfc is developed at https://github.com/symfc/symfc.
 Computing [2, 3] order force constants.
 Increase log-level to watch detailed symfc log.
 --------------------------------- Symfc end --------------------------------
 -------------------------------- Symfc start -------------------------------
-Symfc is a non-trivial force constants calculator. Please cite the paper:
-A. Seko and A. Togo, arXiv:2403.03588.
+Symfc is a force constants calculator. See the following paper:
+A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024).
 Symfc is developed at https://github.com/symfc/symfc.
 Computing [2] order force constants.
 Increase log-level to watch detailed symfc log.
 --------------------------------- Symfc end --------------------------------
-Max drift of fc3: -0.000000 (xyx) 0.000000 (zyy) -0.000000 (xyx)
-Max drift of fc2: 0.000000 (xx) 0.000000 (xx)
+Max drift of fc3: -0.000000 (zxz) -0.000000 (xzz) -0.000000 (xzz)
+Max drift of fc2: -0.000000 (yy) -0.000000 (yy)
 fc3 was written into "fc3.hdf5".
 fc2 was written into "fc2.hdf5".
 ----------- None of ph-ph interaction calculation was performed. -----------
 Dataset generated using MLPs was written in "phono3py_mlp_eval_dataset.yaml".
 Summary of calculation was written in "phono3py.yaml".
--------------------------[time 2024-09-19 15:34:41]-------------------------
+-------------------------[time 2025-01-15 16:45:15]-------------------------
                  _
    ___ _ __   __| |
   / _ \ '_ \ / _` |
@@ -377,7 +377,7 @@ constants by loading the MLPs from `phono3py.pmlp` as follows:
  | |_) | | | | (_) | | | | (_) |__) | |_) | |_| |
  | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, |
  |_|                                |_|    |___/
-                      3.11.1-dev14+g5f281b65
+                                      3.11.2
 
 -------------------------[time 2025-01-12 10:08:31]-------------------------
 Compiled with OpenMP support (max 10 threads).

phono3py/cui/phono3py_script.py

@@ -615,7 +615,18 @@ def _store_force_constants(ph3py: Phono3py, settings: Phono3pySettings, log_leve
             log_level=log_level,
         )
     except ForceCalculatorRequiredError:
-        _show_fc_calculator_not_found(log_level)
+        if log_level:
+            print("Symfc will be used to handle general (or random) displacements.")
+
+        compute_force_constants_from_datasets(
+            ph3py,
+            fc_calculator="symfc",
+            fc_calculator_options=fc_calculator_options,
+            symmetrize_fc=settings.fc_symmetry,
+            is_compact_fc=settings.is_compact_fc,
+            log_level=log_level,
+        )
+        # _show_fc_calculator_not_found(log_level)
 
     if log_level:
         if ph3py.fc3 is None: