mindspore.ops.BondForceWithAtomEnergy¶
-
class
mindspore.ops.
BondForceWithAtomEnergy
(*args, **kwargs)[source]¶ Calculate bond force and harmonic potential energy together.
The calculation formula is the same as operator BondForce() and BondEnergy().
- Parameters
atom_numbers (int32) – the number of atoms N.
bond_numbers (int32) – the number of harmonic bonds M.
- Inputs:
uint_crd_f (Tensor, uint32 ) - [N, 3], the unsigned int coordinate value of each atom.
scaler_f (Tensor, float32) - [3,], the 3-D scale factor (x, y, z), between the real space float coordinates and the unsigned int coordinates.
atom_a (Tensor, int32) - [M,], the first atom index of each bond.
atom_b (Tensor, int32) - [M,], the second atom index of each bond.
bond_k (Tensor, float32) - [M,], the force constant of each bond.
bond_r0 (Tensor, float32) - [M,], the equlibrium length of each bond.
- Outputs:
frc_f (Tensor, float32) - [N, 3], same as operator BondForce().
atom_e (Tensor, float32) - [N,], same as atom_ene in operator BondAtomEnergy().
- Supported Platforms:
GPU