scnc
/
phono3py
mirror of https://github.com/phonopy/phono3py.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
doc/hdf5_howto.md
View File

@ -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 ## 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 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: index number with given grid address. This is done as follows:

2
doc/random-displacements.md
View File

@ -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 `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 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 `NaCl-rd` example, 146 supercells are generated with `-d`, so similar
number `--rd 100` was chosen here. number `--rd 100` was chosen here.

20
phono3py/api_phono3py.py
View File

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