This commit is contained in:
q00596439 2021-09-23 18:49:53 +08:00
parent ab9a7163cb
commit 776a18d687
2 changed files with 3 additions and 3 deletions

View File

@ -296,7 +296,7 @@ class BondForceWithAtomEnergy(PrimitiveWithInfer):
- **scaler_f** (Tensor) - The 3-D scale factor (x, y, z),
between the real space float coordinates and the unsigned int coordinates.
The data type is float32 and the shape is :math:`(3,)`.
- **atom_a** (Tensor, int32) - The first atom index of each bond.
- **atom_a** (Tensor) - The first atom index of each bond.
The data type is int32 and the shape is :math:`(m,)`.
- **atom_b** (Tensor) - The second atom index of each bond.
The data type is int32 and the shape is :math:`(m,)`.
@ -388,7 +388,7 @@ class BondForceWithAtomVirial(PrimitiveWithInfer):
- **scaler_f** (Tensor) - The 3-D scale factor (x, y, z),
between the real space float coordinates and the unsigned int coordinates.
The data type is float32 and the shape is :math:`(3,)`.
- **atom_a** (Tensor, int32) - The first atom index of each bond.
- **atom_a** (Tensor) - The first atom index of each bond.
The data type is int32 and the shape is :math:`(m,)`.
- **atom_b** (Tensor) - The second atom index of each bond.
The data type is int32 and the shape is :math:`(m,)`.

View File

@ -297,7 +297,7 @@ class RefreshCrdVel(PrimitiveWithInfer):
validator.check_value_type('atom_numbers', atom_numbers, int, self.name)
validator.check_value_type('dt', dt, float, self.name)
validator.check_value_type('dt_inverse', dt_inverse, float, self.name)
validator.check_value_type('exp_gamma', dt, float, self.name)
validator.check_value_type('exp_gamma', exp_gamma, float, self.name)
validator.check_value_type('half_exp_gamma_plus_half', half_exp_gamma_plus_half, float, self.name)
self.atom_numbers = atom_numbers
self.dt_inverse = dt_inverse