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@ -322,6 +322,18 @@ drawback, a certain number of third-order-force-constants elements are abandoned
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or computed with less numerical accuracy. More details are found at
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{ref}`command_cutoff_pair`.
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### `--alm`
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This invokes ALM as the force constants calculator for fc2 and fc3. See the
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detail at
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[phonopy documentaton](https://phonopy.github.io/phonopy/setting-tags.html#alm).
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This option is useful for fitting random displacement dataset or MD data to
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force constants. Phono3py doesn't provide command-line interface to generate
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random displacements. Instead simply
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[phonopy can be used for this purpose](https://phonopy.github.io/phonopy/setting-tags.html#random-displacements),
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because `FORCE_SETS` in the type-II format obtained using phonopy can be used as
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`FORCES_FC3` and `FORCES_FC2` just renaming the file name.
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## Reciprocal space sampling mesh and grid points, and band indices
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### `--mesh` (`MESH` or `MESH_NUMBERS`)
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@ -329,8 +341,8 @@ or computed with less numerical accuracy. More details are found at
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Mesh sampling grids in reciprocal space are generated with the specified
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numbers. This mesh is made along reciprocal axes and is always Gamma-centered.
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Except for that this mesh is always Gamma-centered, this works in the same way
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as written here,
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https://phonopy.github.io/phonopy/setting-tags.html#mesh-mp-or-mesh-numbers.
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as written
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[here](https://phonopy.github.io/phonopy/setting-tags.html#mesh-mp-or-mesh-numbers).
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(gp_option)=
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@ -28,7 +28,8 @@ This file contains displacement dataset and crystal structure information.
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This is created with `--cf3` option. See {ref}`cf3_option`.
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This file has a simple format like
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There are two formats of `FORCES_FC3`. The type-I format is like that shown
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below
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```
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# File: 1
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@ -74,12 +75,16 @@ numpy as follows:
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np.savetxt("FORCES_FC3", forces.reshape(-1, 3))
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```
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The type-II format is the same as
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[phonopy's type-II format](https://phonopy.github.io/phonopy/input-files.html#type-2)
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of `FORCE_SETS`.
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### `FORCES_FC2`
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This is created with `--cf2` option. See {ref}`cf2_option` and
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{ref}`dim_fc2_option`.
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The file format of this file is similar to that of `FORCES_FC3`.
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The file formats (type-I and type-II) are same as those of `FORCES_FC3`.
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## HDF5 files
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@ -142,13 +142,14 @@ In [8]: ph3.save("phono3py_disp.yaml")
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Forces of the generated supercells with displacements are calculated by some
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external force calculator such as first-principles calculation code.
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Calculated supercell forces will be stored in `Phono3py` class instance through
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`Phono3py.forces` attribute by setting an array_like variable with the shape of
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`(num_supercells, num_atoms_in_supercell, 3)`. In the above example, the array
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shape is `(1254, 72, 3)`.
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Calculated supercell forces will be stored in a `Phono3py` class instance
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through `Phono3py.forces` attribute by setting an array_like variable with the
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shape of `(num_supercells, num_atoms_in_supercell, 3)`. In the above example,
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the array shape is `(1254, 72, 3)`.
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If calculated force sets are stored in the {ref}`input-output_files_FORCES_FC3`
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format, the numpy array of `forces` is obtained by
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If the calculated force sets are stored in the
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{ref}`input-output_files_FORCES_FC3` file, the numpy array of `forces` is
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obtained by
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```python
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forces = np.loadtxt("FORCES_FC3").reshape(-1, num_atoms_in_supercell, 3)
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@ -200,8 +201,6 @@ Now it is ready to compute force constants.
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In [12]: ph3.produce_fc3()
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```
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(api-phono3py-load)=
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## Non-analytical term correction parameters
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Users collects Born effective charges and dielectric constant tensor from
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@ -424,6 +423,8 @@ Phono3py.phonon_supercells_with_displacements
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The meanings of them are found in their docstrings though they may be guessed
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easily.
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(api-phono3py-load)=
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## `phono3py.load`
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The purpose of `phono3py.load` is to create a `Phono3py` class instance with
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