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missed some more

This commit is contained in:
Janosh Riebesell 2025-02-05 05:50:52 -05:00
parent 9145e47ea1
commit e41b86877e
3 changed files with 12 additions and 12 deletions
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2
doc/hdf5_howto.md
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@ -316,7 +316,7 @@ array([ 1.02050201e+03, 1.02050201e+03, 1.02050201e+03,
## How to know grid point index number corresponding to grid address
Runngin with `--write-gamma`, hdf5 files are written out with file names
Running with `--write-gamma`, hdf5 files are written out with file names
such as `kappa-m202020-g4448.hdf5`. You may want to know the grid point
index number with given grid address. This is done as follows:

2
doc/random-displacements.md
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@ -22,7 +22,7 @@ The option `--rd NUM` is used instead of `-d` in generating displacements as fol
`NUM` means the number of supercells with random directional displacements. This
must be specified, and the initial guess may be from around the number of
supecells generated for the systematic displacements by `-d`. In the case of the
supercells generated for the systematic displacements by `-d`. In the case of the
`NaCl-rd` example, 146 supercells are generated with `-d`, so similar
number `--rd 100` was chosen here.

20
phono3py/api_phono3py.py
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@ -335,8 +335,8 @@ class Phono3py:
"""Setter and getter of third order force constants (fc3).
ndarray
fc3 shape is either (supercell, supecell, supercell, 3, 3, 3) or
(primitive, supercell, supecell, 3, 3, 3),
fc3 shape is either (supercell, supercell, supercell, 3, 3, 3) or
(primitive, supercell, supercell, 3, 3, 3),
where 'supercell' and 'primitive' indicate number of atoms in
these cells.
@ -352,8 +352,8 @@ class Phono3py:
"""Setter and getter of second order force constants (fc2).
ndarray
fc2 shape is either (supercell, supecell, 3, 3) or
(primitive, supecell, 3, 3),
fc2 shape is either (supercell, supercell, 3, 3) or
(primitive, supercell, 3, 3),
where 'supercell' and 'primitive' indicate number of atoms in
these cells.
@ -1378,7 +1378,7 @@ class Phono3py:
Note
----
is_diagonal=False is chosen as the default setting intentionally to be
consistent to the first displacements of the fc3 pair displacemets in
consistent to the first displacements of the fc3 pair displacements in
supercell.
Parameters
@ -1390,7 +1390,7 @@ class Phono3py:
replace generated random distances smaller than this value by this
value.
is_plusminus : True, False, or 'auto', optional
With True, atomis are displaced in both positive and negative
With True, atoms are displaced in both positive and negative
directions. With False, only one direction. With 'auto', mostly
equivalent to is_plusminus=True, but only one direction is chosen
when the displacements in both directions are symmetrically
@ -1475,8 +1475,8 @@ class Phono3py:
False.
is_compact_fc : bool, optional
fc3 shape is
False: (supercell, supercell, supecell, 3, 3, 3) True:
(primitive, supercell, supecell, 3, 3, 3)
False: (supercell, supercell, supercell, 3, 3, 3) True:
(primitive, supercell, supercell, 3, 3, 3)
where 'supercell' and 'primitive' indicate number of atoms in these
cells. Default is False.
fc_calculator : str, optional
@ -1560,8 +1560,8 @@ class Phono3py:
calculator such as ALM. Default is False.
is_compact_fc : bool
fc2 shape is
False: (supercell, supecell, 3, 3)
True: (primitive, supecell, 3, 3)
False: (supercell, supercell, 3, 3)
True: (primitive, supercell, 3, 3)
where 'supercell' and 'primitive' indicate number of atoms in these
cells. Default is False.
fc_calculator : str or None