mindspore.ops.ConstrainForceCycle
- class mindspore.ops.ConstrainForceCycle(atom_numbers, constrain_pair_numbers)[source]
Calculate the constraint force in each iteration.
Warning
This is an experimental prototype that is subject to change and/or deletion.
- Parameters
atom_numbers (int32) – the number of atoms n.
constrain_pair_numbers (int32) – the number of constrain pairs m.
- Inputs:
uint_crd (Tensor) - The unsigned int coordinate value of each atom. The data type is uint32 and the shape is \((n, 3)\).
scaler (Tensor) - The 3-D scale factor (x, y, z), The data type is float32 and the shape is \((3,)\).
pair_dr (Tensor) - The displacement vector of each constrained atom pair. The data type is float32 and the shape is \((m, 3)\).
atom_i_serials (Tensor) - The first atom index of each constrained atom pair. The data type is int32 and the shape is \((m,)\).
atom_j_serials (Tensor) - The second atom index of each constrained atom pair. The data type is int32 and the shape is \((m,)\).
constant_rs (Tensor) - The constrained distance of each constrained atom pair. The data type is float32 and the shape is \((m,)\).
constrain_ks (Tensor) - The coefficient of each constrained atom pair. The data type is float32 and the shape is \((m,)\).
- Outputs:
test_frc (Tensor) - The constraint force. The data type is float32 and the shape is \((n, 3)\).
- Supported Platforms:
GPU