mirror of https://github.com/phonopy/phono3py.git
Update document to read pp-*.hdf5 and handling triplets
This commit is contained in:
parent
9fc5186267
commit
d86b3ed24d
23
doc/grid.md
23
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
|
||||
|
||||
|
|
Loading…
Reference in New Issue