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Specifications and Common Mistakes

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sponge.function

API Name	Description	Supported Platforms
`sponge.function.calc_angle_by_vectors`	Compute angle between two vectors.	`Ascend` `GPU`
`sponge.function.calc_angle_nopbc`	Compute angle $∠ A B C$ formed by the position coordinates of three positions $A$ , $B$ and $C$ without periodic boundary condition.	`Ascend` `GPU`
`sponge.function.calc_angle_pbc`	Compute angle $∠ A B C$ formed by the position coordinates of three positions $A$ , $B$ and $C$ at periodic boundary condition.	`Ascend` `GPU`
`sponge.function.calc_angle`	Compute angle formed by three positions $A$ , $B$ and $C$ with or without periodic boundary condition.	`Ascend` `GPU`
`sponge.function.calc_distance_nopbc`	Compute distance between position A and B without perodic bundary condition.	`Ascend` `GPU`
`sponge.function.calc_distance_pbc`	Compute distance between position $A$ and $B$ at perodic bundary condition.	`Ascend` `GPU`
`sponge.function.calc_distance`	Compute distance between position $A$ and $B$ .	`Ascend` `GPU`
`sponge.function.calc_torsion_by_vectors`	Compute torsion angle formed by two direction vectors $\vec{v_{1}}$ and $\vec{v_{2}}$ and an axis vector $\vec{v_{a x i s}}$ .	`Ascend` `GPU`
`sponge.function.calc_torsion_nopbc`	Compute torsion angle A-B-C-D formed by four positions $A$ , $B$ , $C$ and $D$ without periodic boundary condition.	`Ascend` `GPU`
`sponge.function.calc_torsion_pbc`	Compute torsion angle A-B-C-D formed by four positions $A$ , $B$ , $C$ and $D$ at periodic boundary condition.	`Ascend` `GPU`
`sponge.function.calc_torsion`	Compute torsion angle $A - B - C - D$ formed by four positions $A$ , $B$ , $C$ and $D$ with or without periodic boundary condition.	`Ascend` `GPU`
`sponge.function.calc_vector_nopbc`	Compute vector from initial point to terminal point without perodic bundary condition.	`Ascend` `GPU`
`sponge.function.calc_vector_pbc`	Compute vector from initial point to terminal point at perodic bundary condition.	`Ascend` `GPU`
`sponge.function.calc_vector`	Compute vector from initial point to terminal point.	`Ascend` `GPU`
`sponge.function.energy_convert`	convert energy according to difference units.	`Ascend` `GPU` `CPU`
`sponge.function.Energy`	Energy.	`Ascend` `GPU` `CPU`
`sponge.function.gather_value`	Gather value from the last axis (axis=-1) of the tensor according to index.	`Ascend` `GPU`
`sponge.function.gather_vector`	Gather vector from the penultimate axis (axis=-2) of the tensor according to index.	`Ascend` `GPU`
`sponge.function.get_energy_ref`	get energy reference.	`Ascend` `GPU` `CPU`
`sponge.function.get_energy_unit_name`	get the name of energy unit.	`Ascend` `GPU` `CPU`
`sponge.function.get_energy_unit`	get energy unit.	`Ascend` `GPU` `CPU`
`sponge.function.get_integer`	get integer type of the input value	`Ascend` `GPU` `CPU`
`sponge.function.get_length_ref`	get length reference.	`Ascend` `GPU` `CPU`
`sponge.function.get_length_unit_name`	get name of length unit.	`Ascend` `GPU` `CPU`
`sponge.function.get_length_unit`	get length unit.	`Ascend` `GPU` `CPU`
`sponge.function.get_ndarray`	get ndarray type of the input value	`Ascend` `GPU` `CPU`
`sponge.function.GetDistance`	The class to calculate distance with or without PBC box	To Be Developed
`sponge.function.GetDistanceShift`	Module for calculating B matrix whose dimensions are: C.	To Be Developed
`sponge.function.GetShiftGrad`	Module for calculating the differentiation of B matrix whose dimensions are: KND.	To Be Developed
`sponge.function.GetVector`	The class to get vector with or without PBC box	To Be Developed
`sponge.function.length_convert`	convert length according to different units.	`Ascend` `GPU` `CPU`
`sponge.function.Length`	Length.	`Ascend` `GPU` `CPU`
`sponge.function.pbc_box_reshape`	Reshape the pbc_box as the same ndim.	`Ascend` `GPU`
`sponge.function.pbc_image`	calculate the periodic image of the PBC box	`Ascend` `GPU`
`sponge.function.set_global_length_unit`	set global length unit.	`Ascend` `GPU` `CPU`
`sponge.function.set_global_energy_unit`	set global energy unit.	`Ascend` `GPU` `CPU`
`sponge.function.set_global_units`	set global units.	`Ascend` `GPU` `CPU`
`sponge.function.Units`	Unit class to record and convert the length and energy units.	`Ascend` `GPU` `CPU`
`sponge.function.vector_in_pbc`	Make the value of vector $\vec{v}$ at a single PBC box $\vec{L}$ .	`Ascend` `GPU`
`sponge.function.VelocityGenerator`	A class to generate velocities for atoms in system according to temperature	To Be Developed
`sponge.function.all_none`	Return True if ALL values x in the iterable is None..	`Ascend` `GPU` `CPU`
`sponge.function.all_not_none`	Return True if ALL values x in the iterable is Not None.	`Ascend` `GPU` `CPU`
`sponge.function.any_none`	Return True if ANY values x in the iterable is None.	`Ascend` `GPU` `CPU`
`sponge.function.any_not_none`	Return True if ANY values x in the iterable is NOT None.	`Ascend` `GPU` `CPU`
`sponge.function.bonds_in`	Return if batch_bond exists in bonds.	To Be Developed
`sponge.function.check_broadcast`	Check whether the two shapes match the rule of broadcast.	`Ascend` `GPU` `CPU`
`sponge.function.concat_first_dim`	Connect tensor in the first axis (axis=0).	`Ascend` `GPU` `CPU`
`sponge.function.concat_last_dim`	Connect tensor in the last axis (axis=-1).	`Ascend` `GPU` `CPU`
`sponge.function.concat_penulti`	Connect tensor in the penultimate axis (axis=-2).	`Ascend` `GPU` `CPU`
`sponge.function.coordinate_in_pbc`	get coordinate in main PBC box	`Ascend` `GPU`
`sponge.function.coulomb_interaction`	Calculate Coulomb interaction.	`Ascend` `GPU`
`sponge.function.get_arguments`	get arguments of a class.	`Ascend` `GPU` `CPU`
`sponge.function.get_energy`	Get the tensor of energy in specific unit	To Be Developed
`sponge.function.get_initializer`	get initializer by name.	`Ascend` `GPU` `CPU`
`sponge.function.get_length`	Get the tensor of length in specific unit	To Be Developed
`sponge.function.get_ms_array`	get mindspore.Tensor type of the input value	`Ascend` `GPU` `CPU`
`sponge.function.get_tensor`	get mindspore.Tensor type of the input value	`Ascend` `GPU` `CPU`
`sponge.function.hamiltonian_product`	Get the Hamiltonian-product of the given quaternion and tensor.	To Be Developed
`sponge.function.identity`	Returns a Tensor with the same shape and contents as input.	`Ascend` `GPU` `CPU`
`sponge.function.keepdims_mean`	Reduces a dimension to 1 by averaging the elements in the dimension of x along the axis, and the dimensions of the output and input are the same.	`Ascend` `GPU` `CPU`
`sponge.function.keepdims_prod`	Reduces a dimension to 1 by multiplying the elements in the dimension of x along the axis, and the dimensions of the output and input are the same.	`Ascend` `GPU` `CPU`
`sponge.function.keepdims_sum`	Reduces a dimension to 1 by summing the elements in the dimension of x along the axis, and the dimensions of the output and input are the same.	`Ascend` `GPU` `CPU`
`sponge.function.lennard_jones_potential`	Calculate Lennard-Jones (LJ) potential with $ϵ$ and $σ$ .	`Ascend` `GPU`
`sponge.function.lennard_jones_potential2`	Calculate Lennard-Jones (LJ) potential with $ϵ$ and $r_{0}$ .	`Ascend` `GPU`
`sponge.function.periodic_difference`	get value of difference between periodic variables.	`Ascend` `GPU`
`sponge.function.periodic_variable`	get the value in the periodic range.	`Ascend` `GPU`
`sponge.function.quaternion_inverse`	Get the quaternion conjugate of the given tensor.	To Be Developed
`sponge.function.quaternion_multiply`	Get the quaternion multiplication of the given tensor.	To Be Developed
`sponge.function.reduce_all`	Reduces a dimension of a tensor by the "logicalAND" of all elements in the dimension, by default.	`Ascend` `GPU` `CPU`
`sponge.function.reduce_any`	Reduces a dimension of a tensor by the "logical OR" of all elements in the dimension, by default.	`Ascend` `GPU` `CPU`
`sponge.function.reduce_prod`	Reduces a dimension of a tensor by multiplying all elements in the dimension, by default.	`Ascend` `GPU` `CPU`
`sponge.function.squeeze_first_dim`	Return the Tensor after deleting the dimension of size 1 from the first axis (axis=0).	`Ascend` `GPU` `CPU`
`sponge.function.squeeze_last_dim`	Return the Tensor after deleting the dimension of size 1 from the last axis (axis=-1).	`Ascend` `GPU` `CPU`
`sponge.function.squeeze_penulti`	Return the Tensor after deleting the dimension of size 1 from the penultimate axis (axis=-2).	`Ascend` `GPU` `CPU`
`sponge.function.stack_first_dim`	Stacks a list of tensors in the first axis (axis=0).	`Ascend` `GPU` `CPU`
`sponge.function.stack_last_dim`	Stacks a list of tensors in the last axis (axis=-1).	`Ascend` `GPU` `CPU`
`sponge.function.stack_penulti`	Stacks a list of tensors in the penultimate axis (axis=-2).	`Ascend` `GPU` `CPU`