From e41b86877e0fc48d21623b3bc7b136984f97f434 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Wed, 5 Feb 2025 05:50:52 -0500 Subject: [PATCH] missed some more --- doc/hdf5_howto.md | 2 +- doc/random-displacements.md | 2 +- phono3py/api_phono3py.py | 20 ++++++++++---------- 3 files changed, 12 insertions(+), 12 deletions(-) diff --git a/doc/hdf5_howto.md b/doc/hdf5_howto.md index 567af7c3..547ebf17 100644 --- a/doc/hdf5_howto.md +++ b/doc/hdf5_howto.md @@ -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: diff --git a/doc/random-displacements.md b/doc/random-displacements.md index 17217d88..270b7d45 100644 --- a/doc/random-displacements.md +++ b/doc/random-displacements.md @@ -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. diff --git a/phono3py/api_phono3py.py b/phono3py/api_phono3py.py index b1df46c0..fb18fe6c 100644 --- a/phono3py/api_phono3py.py +++ b/phono3py/api_phono3py.py @@ -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