Skip to content

add doc for short-range tabulated interaction #319

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
amcadmus merged 1 commit into from
Jan 1, 2021
Merged

add doc for short-range tabulated interaction #319

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
38 changes: 37 additions & 1 deletion doc/train-input-auto.rst
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -23,6 +23,42 @@ model:

The model determines the normalization from the statistics of the data. This key specifies the number of `frames` in each `system` used for statistics.

.. raw:: html

<a id="model/use_srtab"></a>
use_srtab:
| type: ``str``, optional
| argument path: ``model/use_srtab``

The table for the short-range pairwise interaction added on top of DP. The table is a text data file with (N_t + 1) * N_t / 2 + 1 columes. The first colume is the distance between atoms. The second to the last columes are energies for pairs of certain types. For example we have two atom types, 0 and 1. The columes from 2nd to 4th are for 0-0, 0-1 and 1-1 correspondingly.

.. raw:: html

<a id="model/smin_alpha"></a>
smin_alpha:
| type: ``float``, optional
| argument path: ``model/smin_alpha``

The short-range tabulated interaction will be swithed according to the distance of the nearest neighbor. This distance is calculated by softmin. This parameter is the decaying parameter in the softmin. It is only required when `use_srtab` is provided.

.. raw:: html

<a id="model/sw_rmin"></a>
sw_rmin:
| type: ``float``, optional
| argument path: ``model/sw_rmin``

The lower boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.

.. raw:: html

<a id="model/sw_rmax"></a>
sw_rmax:
| type: ``float``, optional
| argument path: ``model/sw_rmax``

The upper boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.

.. raw:: html

<a id="model/descriptor"></a>
Expand Down Expand Up @@ -962,7 +998,7 @@ training:

<a id="training/numb_test"></a>
numb_test:
| type: ``int``, optional, default: ``1``
| type: ``int`` | ``list`` | ``str``, optional, default: ``1``
| argument path: ``training/numb_test``

Number of frames used for the test during training.
Expand Down
9 changes: 9 additions & 0 deletions source/train/argcheck.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -223,9 +223,18 @@ def model_args ():
doc_data_stat_nbatch = 'The model determines the normalization from the statistics of the data. This key specifies the number of `frames` in each `system` used for statistics.'
doc_descrpt = 'The descriptor of atomic environment.'
doc_fitting = 'The fitting of physical properties.'
doc_use_srtab = 'The table for the short-range pairwise interaction added on top of DP. The table is a text data file with (N_t + 1) * N_t / 2 + 1 columes. The first colume is the distance between atoms. The second to the last columes are energies for pairs of certain types. For example we have two atom types, 0 and 1. The columes from 2nd to 4th are for 0-0, 0-1 and 1-1 correspondingly.'
doc_smin_alpha = 'The short-range tabulated interaction will be swithed according to the distance of the nearest neighbor. This distance is calculated by softmin. This parameter is the decaying parameter in the softmin. It is only required when `use_srtab` is provided.'
doc_sw_rmin = 'The lower boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.'
doc_sw_rmax = 'The upper boundary of the interpolation between short-range tabulated interaction and DP. It is only required when `use_srtab` is provided.'

ca = Argument("model", dict,
[Argument("type_map", list, optional = True, doc = doc_type_map),
Argument("data_stat_nbatch", int, optional = True, default = 10, doc = doc_data_stat_nbatch),
Argument("use_srtab", str, optional = True, doc = doc_use_srtab),
Argument("smin_alpha", float, optional = True, doc = doc_smin_alpha),
Argument("sw_rmin", float, optional = True, doc = doc_sw_rmin),
Argument("sw_rmax", float, optional = True, doc = doc_sw_rmax),
Argument("descriptor", dict, [], [descrpt_variant_type_args()], doc = doc_descrpt),
Argument("fitting_net", dict, [], [fitting_variant_type_args()], doc = doc_fitting)
])
Expand Down