-
Notifications
You must be signed in to change notification settings - Fork 110
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
- Loading branch information
1 parent
6ccbbe9
commit e1eb104
Showing
2 changed files
with
5 additions
and
5 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,18 +1,18 @@ | ||
.. _kw_cutoff: | ||
.. _kw_use_typewise_cutoff: | ||
.. index:: | ||
single: use_typewise_cutoff (keyword in nep.in) | ||
|
||
:attr:`use_typewise_cutoff` | ||
=========================== | ||
|
||
This keyword enables one to use typewise cutoff radii for the radial (:math:`r_\mathrm{c}^\mathrm{R}`) and angular (:math:`r_\mathrm{c}^\mathrm{A}`) descriptors of the :term:`NEP` model. | ||
This keyword enables one to use typewise cutoff radii for the radial and angular descriptors of the :term:`NEP` model. | ||
The syntax is:: | ||
|
||
use_typewise_cutoff | ||
|
||
without any parameter. | ||
|
||
If this keyword is present, the radial cutoff between elements I and J is the minimum between the global radial cutoff :math:`r_\mathrm{c}^\mathrm{R}` and 2.5 times of the sum of the covalent radii of the two elements, and the angular cutoff between elements I and J is the minimum between the global angular cutoff :math:`r_\mathrm{c}^\mathrm{R}` and 2.0 times of the sum of the covalent radii of the two elements. | ||
If this keyword is present, the radial cutoff between two elements is the minimum between the global radial cutoff :math:`r_\mathrm{c}^\mathrm{R}` and 2.5 times of the sum of the covalent radii of the two elements, and the angular cutoff between two elements is the minimum between the global angular cutoff :math:`r_\mathrm{c}^\mathrm{A}` and 2.0 times of the sum of the covalent radii of the two elements. | ||
|
||
By default, this keyword is not in effect. | ||
|
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters