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 \(\angle{ABC}\) 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 \(\angle{ABC}\) 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 \(\vec{v_{axis}}\).	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: K*N*D.	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 \(\epsilon\) and \(\sigma\).	Ascend GPU
sponge.function.lennard_jones_potential2	Calculate Lennard-Jones (LJ) potential with \(\epsilon\) 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