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!19735 sponge ops update 

Merge pull request !19735 from jiahongQian/code_docs_1.3
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i-robot 2021-07-09 01:26:42 +00:00 committed by Gitee
parent c116292b74 68ded0d5d5
commit a452c541d5
1 changed files with 10 additions and 10 deletions
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20
mindspore/ops/operations/sponge_ops.py
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@ -2606,17 +2606,17 @@ class MDIterationLeapFrogWithRF(PrimitiveWithInfer):
- **dt** (float32) - time step for finite difference.
- **half_dt** (float32) - half of time step for finite difference.
- **exp_gamma** (float32) - parameter in Liu's dynamic, equals
exp(-gamma_ln * dt), where gamma_ln is the firction factor in Langvin
dynamics.
exp(-gamma_ln * dt), where gamma_ln is the firction factor in Langvin
dynamics.
- **max_velocity** (float32) - the upper limit of velocity, when the
veclocity overflows, scale it to the upper limit.
veclocity overflows, scale it to the upper limit.
- **is_max_velocity** (int32) - whether the max velocity control is
open or not.
open or not.
- **mass_inverse** (Tensor, float32) - [n,], the inverse value of
mass of each atom.
mass of each atom.
- **sqrt_mass** (Tensor, float32) - [n,], the inverse square root value
of effect mass in Liu's dynamics of each atom.
of effect mass in Liu's dynamics of each atom.
- **vel** (Tensor, float32) - [n, 3], the velocity of each atom.
- **crd** (Tensor, float32) - [n, 3], the coordinate of each atom.
- **frc** (Tensor, float32) - [n, 3], the force felt by each atom.
@ -2713,15 +2713,15 @@ class MDIterationLeapFrogLiujian(PrimitiveWithInfer):
Inputs:
- **inverse_mass** (Tensor, float32) - [n,], the inverse value of
mass of each atom.
mass of each atom.
- **sqrt_mass_inverse** (Tensor, float32) - [n,], the inverse square root value
of effect mass in Liu's dynamics of each atom.
of effect mass in Liu's dynamics of each atom.
- **vel** (Tensor, float32) - [n, 3], the velocity of each atom.
- **crd** (Tensor, float32) - [n, 3], the coordinate of each atom.
- **frc** (Tensor, float32) - [n, 3], the force felt by each atom.
- **acc** (Tensor, float32) - [n, 3], the acceleration of each atom.
- **rand_state** (Tensor, float32) - [math.ceil(atom_numbers * 3.0 / 4.0) * 16, ], random state to generate
random force.
random force.
- **rand_frc** (Tensor, float32) - [n, 3], the random forces.
Outputs:
@ -2860,7 +2860,7 @@ class TransferCrd(PrimitiveWithInfer):
- **radial** (Tensor, float32) - [number,], the array of radial transferred from coordinates.
- **angular** (Tensor, float32) - [number,], the array of angular transferred from coordinates.
- **nowarp_crd** (Tensor, float32) - [n, 3], the modified coordinate of each atom for
computing radial and angular.
computing radial and angular.
- **box_map_times** (Tensor, int32) - [n, 3], the box map times for radial and angular.
Supported Platforms: