From d86b3ed24dbdbd8e2a33b5ba06a4deff0933960a Mon Sep 17 00:00:00 2001 From: Atsushi Togo Date: Tue, 20 May 2025 19:30:21 +0900 Subject: [PATCH] Update document to read pp-*.hdf5 and handling triplets --- doc/grid.md | 23 +++++++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/doc/grid.md b/doc/grid.md index 8827100e..78b702ba 100644 --- a/doc/grid.md +++ b/doc/grid.md @@ -126,6 +126,29 @@ For shifted regular grid (usually unused in phono3py), qpoints = (addresses * 2 + PS) @ (QDinv.T / 2.0) ``` +The grid addresses are stored in `phonon-*.hdf5`. So for conventional +Gamma-centered regular grid, those information can be used to recover the +corresponding q-points. For example, + +```python +In [1]: import h5py + +In [2]: f = h5py.File("phonon-m111111.hdf5") + +In [3]: import numpy as np + +In [8]: f['grid_address'][:] @ np.diag(1.0 / f['mesh'][:]) +Out[8]: +array([[ 0. , 0. , 0. ], + [ 0.09090909, 0. , 0. ], + [ 0.18181818, 0. , 0. ], + ..., + [-0.27272727, -0.09090909, -0.09090909], + [-0.18181818, -0.09090909, -0.09090909], + [-0.09090909, -0.09090909, -0.09090909]], shape=(1367, 3)) +``` + + (grid_triplets)= ## Grid point triplets