diff --git a/doc/pypolymlp.md b/doc/pypolymlp.md index 59fba9ca..f7c52183 100644 --- a/doc/pypolymlp.md +++ b/doc/pypolymlp.md @@ -162,16 +162,16 @@ crystal symmetry. Having `phono3py_params.yaml`, phono3py is executed with `--pypolymlp` option, ``` -% phono3py-load --pypolymlp phono3py_params.yaml +% phono3py-load phono3py_params.yaml --pypolymlp -d _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ - 3.5.0 + 3.11.2 --------------------------[time 2024-09-19 15:20:27]------------------------- +-------------------------[time 2025-01-15 16:25:17]------------------------- Compiled with OpenMP support (max 10 threads). Running in phono3py.load mode. Python version 3.12.6 @@ -187,7 +187,6 @@ 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. @@ -204,16 +203,17 @@ 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 displacements Displacement distance: 0.001 Evaluate forces in 292 supercells by pypolymlp +----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0010 0.0000 0.0000] @@ -225,14 +225,14 @@ Displacements (in Angstrom): Expanding fc3. fc3 was symmetrized. fc2 was symmetrized. -Max drift of fc3: -0.000000 (zzz) -0.000000 (zzz) -0.000000 (zzz) -Max drift of fc2: -0.000000 (zz) -0.000000 (zz) +Max drift of fc3: 0.000000 (xxx) 0.000000 (xxx) 0.000000 (xxx) +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 15:21:41]------------------------- +-------------------------[time 2025-01-15 16:26:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | diff --git a/phono3py/cui/phono3py_script.py b/phono3py/cui/phono3py_script.py index 7640a23c..3ce2cb85 100644 --- a/phono3py/cui/phono3py_script.py +++ b/phono3py/cui/phono3py_script.py @@ -206,7 +206,9 @@ def get_run_mode(settings): run_mode = "conductivity-RTA" elif settings.is_lbte: run_mode = "conductivity-LBTE" - elif settings.create_displacements: + elif ( + settings.create_displacements or settings.random_displacements is not None + ) and not settings.use_pypolymlp: run_mode = "displacements" elif settings.write_phonon: run_mode = "phonon"