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 $\mathrm{\angle }ABC$ formed by the position coordinates of three positions	Ascend GPU
sponge.function.calc_angle_pbc	Compute angle $\mathrm{\angle }ABC$ formed by the position coordinates of three positions	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 $\overrightarrow{v_1}$ and $\overrightarrow{v_2}$	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 $D$	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 $\overrightarrow{v}$ at a single PBC box $\overrightarrow{L}$.	Ascend GPU
sponge.function.VelocityGenerator	A class to generate velocities for atoms in system according to temperature	To Be Developed