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Update document to read pp-*.hdf5 and handling triplets
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doc/grid.md
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doc/grid.md
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@ -126,6 +126,29 @@ For shifted regular grid (usually unused in phono3py),
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qpoints = (addresses * 2 + PS) @ (QDinv.T / 2.0)
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qpoints = (addresses * 2 + PS) @ (QDinv.T / 2.0)
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```
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```
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The grid addresses are stored in `phonon-*.hdf5`. So for conventional
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Gamma-centered regular grid, those information can be used to recover the
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corresponding q-points. For example,
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```python
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In [1]: import h5py
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In [2]: f = h5py.File("phonon-m111111.hdf5")
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In [3]: import numpy as np
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In [8]: f['grid_address'][:] @ np.diag(1.0 / f['mesh'][:])
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Out[8]:
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array([[ 0. , 0. , 0. ],
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[ 0.09090909, 0. , 0. ],
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[ 0.18181818, 0. , 0. ],
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...,
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[-0.27272727, -0.09090909, -0.09090909],
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[-0.18181818, -0.09090909, -0.09090909],
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[-0.09090909, -0.09090909, -0.09090909]], shape=(1367, 3))
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```
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(grid_triplets)=
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(grid_triplets)=
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## Grid point triplets
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## Grid point triplets
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