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!26651 add neighborlistupdate args 

Merge pull request !26651 from jiahongQian/code_docs_master
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i-robot 2021-11-23 06:37:32 +00:00 committed by Gitee
parent 2e7c2ef782 78c64d3610
commit 69af0e93c0
1 changed files with 15 additions and 16 deletions
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mindspore/ops/operations/sponge_ops.py
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@ -3070,22 +3070,21 @@ class NeighborListUpdate(PrimitiveWithInfer):
is L, and the number of total atom in excluded list is E.
Args:
grid_numbers(int32): the total number of grids divided.
not_first_time(int32): whether to construct the neighbor
list first time or not.
nxy(int32): the total number of grids divided in xy plane.
excluded_atom_numbers(int32): the total atom numbers in the excluded list.
cutoff(float32): the cutoff distance for short-range force calculation.
skin(float32): the overflow value of cutoff to maintain a neighbor list.
cutoff_square(float32): the square value of cutoff.
half_skin_square(float32): skin*skin/4, indicates the maximum
square value of the distance atom allowed to move between two updates.
cutoff_with_skin(float32): cutoff + skin, indicates the
radius of the neighbor list for each atom.
half_cutoff_with_skin(float32): cutoff_with_skin/2.
cutoff_with_skin_square(float32): the square value of cutoff_with_skin.
refresh_interval(int32): the number of iteration steps between two updates of neighbor list.
max_atom_in_grid_numbers(int32): the maximum number of atoms in one grid k.
grid_numbers (int32): the total number of grids divided G.
atom_numbers (int32): the number of atoms n.
not_first_time (int32): whether to construct the neighbor list first time or not.
nxy (int32): the total number of grids divided in xy plane.
excluded_atom_numbers (int32): the total atom numbers in the excluded list E.
cutoff_square (float32): the cutoff square distance for short-range force calculation.
half_skin_square (float32): the maximum square value of the distance atom allowed to move between two updates.
cutoff_with_skin (float32): cutoff + skin, indicates the radius of the neighbor list for each atom.
half_cutoff_with_skin (float32): cutoff_with_skin/2.
cutoff_with_skin_square (float32): the square value of cutoff_with_skin.
refresh_interval (int32): the number of iteration steps between two updates of neighbor list. Default: 20.
cutoff (float32): the cutoff distance for short-range force calculation. Default: 10.0.
skin (float32): the maximum value of the distance atom allowed to move. Default: 2.0.
max_atom_in_grid_numbers (int32): the maximum number of atoms in one grid k. Default: 64.
max_neighbor_numbers (int32): The maximum number of neighbors m. Default: 800.
Inputs:
- **atom_numbers_in_grid_bucket** (Tensor) - The number of atoms in each grid bucket.