OP API

op_module

Python wrappers around TensorFlow ops.

This file is MACHINE GENERATED! Do not edit.

deepmd.env.op_module.Descrpt(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, sel_a, sel_r, axis_rule, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
sel_a – A list of ints.
sel_r – A list of ints.
axis_rule – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist, axis, rot_mat).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32. axis: A Tensor of type int32. rot_mat: A Tensor. Has the same type as coord.

deepmd.env.op_module.DescrptNorot(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.DescrptSeA(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.DescrptSeAEf(coord, type, natoms, box, mesh, ef, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
ef – A Tensor. Must have the same type as coord.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.DescrptSeAEfPara(coord, type, natoms, box, mesh, ef, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
ef – A Tensor. Must have the same type as coord.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.DescrptSeAEfVert(coord, type, natoms, box, mesh, ef, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
ef – A Tensor. Must have the same type as coord.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.DescrptSeR(coord, type, natoms, box, mesh, davg, dstd, rcut, rcut_smth, sel, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut – A float.
rcut_smth – A float.
sel – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.EwaldRecp(coord, charge, natoms, box, ewald_beta, ewald_h, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
charge – A Tensor. Must have the same type as coord.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
ewald_beta – A float.
ewald_h – A float.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (energy, force, virial).

energy: A Tensor. Has the same type as coord. force: A Tensor. Has the same type as coord. virial: A Tensor. Has the same type as coord.

deepmd.env.op_module.Gelu(x, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.GeluGrad(dy, x, name=None)

TODO: add doc.

Parameters

dy – A Tensor. Must be one of the following types: float32, float64.
x – A Tensor. Must have the same type as dy.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as dy.

deepmd.env.op_module.GeluGradGrad(dy, dy_, x, name=None)

TODO: add doc.

Parameters

dy – A Tensor. Must be one of the following types: float32, float64.
dy – A Tensor. Must have the same type as dy.
x – A Tensor. Must have the same type as dy.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as dy.

deepmd.env.op_module.MapAparam(aparam, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

aparam – A Tensor. Must be one of the following types: float32, float64.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as aparam.

deepmd.env.op_module.MapNvnmd(x, v, dv, grad_v, grad_dv, prec, nbit, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
v – A Tensor. Must have the same type as x.
dv – A Tensor. Must have the same type as x.
grad_v – A Tensor. Must have the same type as x.
grad_dv – A Tensor. Must have the same type as x.
prec – A float.
nbit – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.MatmulNvnmd(x, w, isround, nbit1, nbit2, nbit3, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
w – A Tensor. Must have the same type as x.
isround – An int.
nbit1 – An int.
nbit2 – An int.
nbit3 – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.NeighborStat(coord, type, natoms, box, mesh, rcut, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
rcut – A float.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (max_nbor_size, min_nbor_dist).

max_nbor_size: A Tensor of type int32. min_nbor_dist: A Tensor. Has the same type as coord.

deepmd.env.op_module.PairTab(table_info, table_data, type, rij, nlist, natoms, scale, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

table_info – A Tensor of type float64.
table_data – A Tensor of type float64.
type – A Tensor of type int32.
rij – A Tensor. Must be one of the following types: float32, float64.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
scale – A Tensor. Must have the same type as rij.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (atom_energy, force, atom_virial).

atom_energy: A Tensor. Has the same type as rij. force: A Tensor. Has the same type as rij. atom_virial: A Tensor. Has the same type as rij.

deepmd.env.op_module.ParallelProdForceSeA(net_deriv, in_deriv, nlist, natoms, n_a_sel, n_r_sel, parallel=False, start_frac=0, end_frac=1, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
parallel – An optional bool. Defaults to False.
start_frac – An optional float. Defaults to 0.
end_frac – An optional float. Defaults to 1.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.ProdEnvMatA(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

Compute the environment matrix for descriptor se_e2_a.

Each row of the environment matrix \(\mathcal{R}^i\) can be constructed as follows

\[(\mathcal{R}^i)_j = [ \begin{array}{c} s(r_{ji}) & \frac{s(r_{ji})x_{ji}}{r_{ji}} & \frac{s(r_{ji})y_{ji}}{r_{ji}} & \frac{s(r_{ji})z_{ji}}{r_{ji}} \end{array} ]\]

In the above equation, \(\mathbf{R}_{ji}=\mathbf{R}_j-\mathbf{R}_i = (x_{ji}, y_{ji}, z_{ji})\) is the relative coordinate and \(r_{ji}=\lVert \mathbf{R}_{ji} \lVert\) is its norm. The switching function \(s(r)\) is defined as:

\[\begin{split}s(r)= \begin{cases} \frac{1}{r}, & r<r_s \\ \frac{1}{r} \{ {(\frac{r - r_s}{ r_c - r_s})}^3 (-6 {(\frac{r - r_s}{ r_c - r_s})}^2 +15 \frac{r - r_s}{ r_c - r_s} -10) +1 \}, & r_s \leq r<r_c \\ 0, & r \geq r_c \end{cases}\end{split}\]

Note that the environment matrix is normalized by davg and dstd.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64. The coordinates of atoms.
type – A Tensor of type int32. The types of atoms.
natoms – A Tensor of type int32. The number of atoms. This tensor has the length of Ntypes + 2. natoms[0]: number of local atoms. natoms[1]: total number of atoms held by this processor. natoms[i]: 2 <= i < Ntypes+2, number of type i atoms.
box – A Tensor. Must have the same type as coord. The box of frames.
mesh – A Tensor of type int32. Gor historical reasons, only the length of the Tensor matters. If size of mesh == 6, pbc is assumed. If size of mesh == 0, no-pbc is assumed.
davg – A Tensor. Must have the same type as coord. Average value of the environment matrix for normalization.
dstd – A Tensor. Must have the same type as coord. Standard deviation of the environment matrix for normalization.
rcut_a – A float. This argument is not used.
rcut_r – A float. The cutoff radius for the environment matrix.
rcut_r_smth – A float. From where the environment matrix should be smoothed.
sel_a – A list of ints. sel_a[i] specifies the maxmum number of type i atoms in the cut-off radius.
sel_r – A list of ints. This argument is not used.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. The environment matrix. descrpt_deriv: A Tensor. Has the same type as coord. The derivative of the environment matrix. rij: A Tensor. Has the same type as coord. The distance between the atoms. nlist: A Tensor of type int32. The neighbor list of each atom.

deepmd.env.op_module.ProdEnvMatANvnmdQuantize(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.ProdEnvMatR(coord, type, natoms, box, mesh, davg, dstd, rcut, rcut_smth, sel, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut – A float.
rcut_smth – A float.
sel – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.ProdForce(net_deriv, in_deriv, nlist, axis, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
axis – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.ProdForceNorot(net_deriv, in_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.ProdForceSeA(net_deriv, in_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.ProdForceSeR(net_deriv, in_deriv, nlist, natoms, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.ProdVirial(net_deriv, in_deriv, rij, nlist, axis, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
rij – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
axis – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as net_deriv. atom_virial: A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.ProdVirialNorot(net_deriv, in_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
rij – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as net_deriv. atom_virial: A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.ProdVirialSeA(net_deriv, in_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
rij – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as net_deriv. atom_virial: A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.ProdVirialSeR(net_deriv, in_deriv, rij, nlist, natoms, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
rij – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as net_deriv. atom_virial: A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.QuantizeNvnmd(x, isround, nbit1, nbit2, nbit3, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
isround – An int.
nbit1 – An int.
nbit2 – An int.
nbit3 – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.SoftMinForce(du, sw_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

du – A Tensor. Must be one of the following types: float32, float64.
sw_deriv – A Tensor. Must have the same type as du.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as du.

deepmd.env.op_module.SoftMinSwitch(type, rij, nlist, natoms, sel_a, sel_r, alpha, rmin, rmax, name=None)

TODO: add doc.

Parameters

type – A Tensor of type int32.
rij – A Tensor. Must be one of the following types: float32, float64.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
sel_a – A list of ints.
sel_r – A list of ints.
alpha – A float.
rmin – A float.
rmax – A float.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (sw_value, sw_deriv).

sw_value: A Tensor. Has the same type as rij. sw_deriv: A Tensor. Has the same type as rij.

deepmd.env.op_module.SoftMinVirial(du, sw_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

du – A Tensor. Must be one of the following types: float32, float64.
sw_deriv – A Tensor. Must have the same type as du.
rij – A Tensor. Must have the same type as du.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as du. atom_virial: A Tensor. Has the same type as du.

deepmd.env.op_module.TabulateFusion(table, table_info, em_x, em, last_layer_size, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
last_layer_size – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionGrad(table, table_info, em_x, em, dy, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dy – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (dy_dem_x, dy_dem).

dy_dem_x: A Tensor. Has the same type as table. dy_dem: A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionGradGrad(table, table_info, em_x, em, dz_dy_dem_x, dz_dy_dem, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dz_dy_dem_x – A Tensor. Must have the same type as table.
dz_dy_dem – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionSeA(table, table_info, em_x, em, last_layer_size, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
last_layer_size – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionSeAGrad(table, table_info, em_x, em, dy, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dy – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (dy_dem_x, dy_dem).

dy_dem_x: A Tensor. Has the same type as table. dy_dem: A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionSeAGradGrad(table, table_info, em_x, em, dz_dy_dem_x, dz_dy_dem, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dz_dy_dem_x – A Tensor. Must have the same type as table.
dz_dy_dem – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionSeR(table, table_info, em, last_layer_size, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
last_layer_size – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionSeRGrad(table, table_info, em, dy, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dy – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionSeRGradGrad(table, table_info, em, dz_dy_dem, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dz_dy_dem – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionSeT(table, table_info, em_x, em, last_layer_size, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
last_layer_size – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionSeTGrad(table, table_info, em_x, em, dy, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dy – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (dy_dem_x, dy_dem).

dy_dem_x: A Tensor. Has the same type as table. dy_dem: A Tensor. Has the same type as table.

deepmd.env.op_module.TabulateFusionSeTGradGrad(table, table_info, em_x, em, dz_dy_dem_x, dz_dy_dem, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dz_dy_dem_x – A Tensor. Must have the same type as table.
dz_dy_dem – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.Tanh2Nvnmd(x, isround, nbit1, nbit2, nbit3, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
isround – An int.
nbit1 – An int.
nbit2 – An int.
nbit3 – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.Tanh4Nvnmd(x, isround, nbit1, nbit2, nbit3, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
isround – An int.
nbit1 – An int.
nbit2 – An int.
nbit3 – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.UnaggregatedDy2Dx(z, w, dy_dx, dy2_dx, ybar, functype, name=None)

TODO: add doc.

Parameters

z – A Tensor. Must be one of the following types: float32, float64.
w – A Tensor. Must have the same type as z.
dy_dx – A Tensor. Must have the same type as z.
dy2_dx – A Tensor. Must have the same type as z.
ybar – A Tensor. Must have the same type as z.
functype – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as z.

deepmd.env.op_module.UnaggregatedDy2DxS(y, dy, w, xbar, functype, name=None)

TODO: add doc.

Parameters

y – A Tensor. Must be one of the following types: float32, float64.
dy – A Tensor. Must have the same type as y.
w – A Tensor. Must have the same type as y.
xbar – A Tensor. Must have the same type as y.
functype – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as y.

deepmd.env.op_module.UnaggregatedDyDx(z, w, dy_dx, ybar, functype, name=None)

TODO: add doc.

Parameters

z – A Tensor. Must be one of the following types: float32, float64.
w – A Tensor. Must have the same type as z.
dy_dx – A Tensor. Must have the same type as z.
ybar – A Tensor. Must have the same type as z.
functype – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as z.

deepmd.env.op_module.UnaggregatedDyDxS(y, w, xbar, functype, name=None)

TODO: add doc.

Parameters

y – A Tensor. Must be one of the following types: float32, float64.
w – A Tensor. Must have the same type as y.
xbar – A Tensor. Must have the same type as y.
functype – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as y.

deepmd.env.op_module.descrpt(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, sel_a, sel_r, axis_rule, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
sel_a – A list of ints.
sel_r – A list of ints.
axis_rule – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist, axis, rot_mat).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32. axis: A Tensor of type int32. rot_mat: A Tensor. Has the same type as coord.

deepmd.env.op_module.descrpt_norot(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.descrpt_se_a(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.descrpt_se_a_ef(coord, type, natoms, box, mesh, ef, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
ef – A Tensor. Must have the same type as coord.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.descrpt_se_a_ef_para(coord, type, natoms, box, mesh, ef, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
ef – A Tensor. Must have the same type as coord.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.descrpt_se_a_ef_vert(coord, type, natoms, box, mesh, ef, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
ef – A Tensor. Must have the same type as coord.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.descrpt_se_r(coord, type, natoms, box, mesh, davg, dstd, rcut, rcut_smth, sel, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut – A float.
rcut_smth – A float.
sel – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.ewald_recp(coord, charge, natoms, box, ewald_beta, ewald_h, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
charge – A Tensor. Must have the same type as coord.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
ewald_beta – A float.
ewald_h – A float.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (energy, force, virial).

energy: A Tensor. Has the same type as coord. force: A Tensor. Has the same type as coord. virial: A Tensor. Has the same type as coord.

deepmd.env.op_module.gelu(x, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.gelu_grad(dy, x, name=None)

TODO: add doc.

Parameters

dy – A Tensor. Must be one of the following types: float32, float64.
x – A Tensor. Must have the same type as dy.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as dy.

deepmd.env.op_module.gelu_grad_grad(dy, dy_, x, name=None)

TODO: add doc.

Parameters

dy – A Tensor. Must be one of the following types: float32, float64.
dy – A Tensor. Must have the same type as dy.
x – A Tensor. Must have the same type as dy.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as dy.

deepmd.env.op_module.map_aparam(aparam, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

aparam – A Tensor. Must be one of the following types: float32, float64.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as aparam.

deepmd.env.op_module.map_nvnmd(x, v, dv, grad_v, grad_dv, prec, nbit, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
v – A Tensor. Must have the same type as x.
dv – A Tensor. Must have the same type as x.
grad_v – A Tensor. Must have the same type as x.
grad_dv – A Tensor. Must have the same type as x.
prec – A float.
nbit – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.matmul_nvnmd(x, w, isround, nbit1, nbit2, nbit3, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
w – A Tensor. Must have the same type as x.
isround – An int.
nbit1 – An int.
nbit2 – An int.
nbit3 – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.neighbor_stat(coord, type, natoms, box, mesh, rcut, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
rcut – A float.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (max_nbor_size, min_nbor_dist).

max_nbor_size: A Tensor of type int32. min_nbor_dist: A Tensor. Has the same type as coord.

deepmd.env.op_module.pair_tab(table_info, table_data, type, rij, nlist, natoms, scale, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

table_info – A Tensor of type float64.
table_data – A Tensor of type float64.
type – A Tensor of type int32.
rij – A Tensor. Must be one of the following types: float32, float64.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
scale – A Tensor. Must have the same type as rij.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (atom_energy, force, atom_virial).

atom_energy: A Tensor. Has the same type as rij. force: A Tensor. Has the same type as rij. atom_virial: A Tensor. Has the same type as rij.

deepmd.env.op_module.parallel_prod_force_se_a(net_deriv, in_deriv, nlist, natoms, n_a_sel, n_r_sel, parallel=False, start_frac=0, end_frac=1, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
parallel – An optional bool. Defaults to False.
start_frac – An optional float. Defaults to 0.
end_frac – An optional float. Defaults to 1.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.prod_env_mat_a(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

Compute the environment matrix for descriptor se_e2_a.

Each row of the environment matrix \(\mathcal{R}^i\) can be constructed as follows

\[(\mathcal{R}^i)_j = [ \begin{array}{c} s(r_{ji}) & \frac{s(r_{ji})x_{ji}}{r_{ji}} & \frac{s(r_{ji})y_{ji}}{r_{ji}} & \frac{s(r_{ji})z_{ji}}{r_{ji}} \end{array} ]\]

In the above equation, \(\mathbf{R}_{ji}=\mathbf{R}_j-\mathbf{R}_i = (x_{ji}, y_{ji}, z_{ji})\) is the relative coordinate and \(r_{ji}=\lVert \mathbf{R}_{ji} \lVert\) is its norm. The switching function \(s(r)\) is defined as:

\[\begin{split}s(r)= \begin{cases} \frac{1}{r}, & r<r_s \\ \frac{1}{r} \{ {(\frac{r - r_s}{ r_c - r_s})}^3 (-6 {(\frac{r - r_s}{ r_c - r_s})}^2 +15 \frac{r - r_s}{ r_c - r_s} -10) +1 \}, & r_s \leq r<r_c \\ 0, & r \geq r_c \end{cases}\end{split}\]

Note that the environment matrix is normalized by davg and dstd.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64. The coordinates of atoms.
type – A Tensor of type int32. The types of atoms.
natoms – A Tensor of type int32. The number of atoms. This tensor has the length of Ntypes + 2. natoms[0]: number of local atoms. natoms[1]: total number of atoms held by this processor. natoms[i]: 2 <= i < Ntypes+2, number of type i atoms.
box – A Tensor. Must have the same type as coord. The box of frames.
mesh – A Tensor of type int32. Gor historical reasons, only the length of the Tensor matters. If size of mesh == 6, pbc is assumed. If size of mesh == 0, no-pbc is assumed.
davg – A Tensor. Must have the same type as coord. Average value of the environment matrix for normalization.
dstd – A Tensor. Must have the same type as coord. Standard deviation of the environment matrix for normalization.
rcut_a – A float. This argument is not used.
rcut_r – A float. The cutoff radius for the environment matrix.
rcut_r_smth – A float. From where the environment matrix should be smoothed.
sel_a – A list of ints. sel_a[i] specifies the maxmum number of type i atoms in the cut-off radius.
sel_r – A list of ints. This argument is not used.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. The environment matrix. descrpt_deriv: A Tensor. Has the same type as coord. The derivative of the environment matrix. rij: A Tensor. Has the same type as coord. The distance between the atoms. nlist: A Tensor of type int32. The neighbor list of each atom.

deepmd.env.op_module.prod_env_mat_a_nvnmd_quantize(coord, type, natoms, box, mesh, davg, dstd, rcut_a, rcut_r, rcut_r_smth, sel_a, sel_r, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut_a – A float.
rcut_r – A float.
rcut_r_smth – A float.
sel_a – A list of ints.
sel_r – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.prod_env_mat_r(coord, type, natoms, box, mesh, davg, dstd, rcut, rcut_smth, sel, name=None)

TODO: add doc.

Parameters

coord – A Tensor. Must be one of the following types: float32, float64.
type – A Tensor of type int32.
natoms – A Tensor of type int32.
box – A Tensor. Must have the same type as coord.
mesh – A Tensor of type int32.
davg – A Tensor. Must have the same type as coord.
dstd – A Tensor. Must have the same type as coord.
rcut – A float.
rcut_smth – A float.
sel – A list of ints.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (descrpt, descrpt_deriv, rij, nlist).

descrpt: A Tensor. Has the same type as coord. descrpt_deriv: A Tensor. Has the same type as coord. rij: A Tensor. Has the same type as coord. nlist: A Tensor of type int32.

deepmd.env.op_module.prod_force(net_deriv, in_deriv, nlist, axis, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
axis – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.prod_force_norot(net_deriv, in_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.prod_force_se_a(net_deriv, in_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.prod_force_se_r(net_deriv, in_deriv, nlist, natoms, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.prod_virial(net_deriv, in_deriv, rij, nlist, axis, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
rij – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
axis – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as net_deriv. atom_virial: A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.prod_virial_norot(net_deriv, in_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
rij – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as net_deriv. atom_virial: A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.prod_virial_se_a(net_deriv, in_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
rij – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as net_deriv. atom_virial: A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.prod_virial_se_r(net_deriv, in_deriv, rij, nlist, natoms, name=None)

TODO: add doc.

Parameters

net_deriv – A Tensor. Must be one of the following types: float32, float64.
in_deriv – A Tensor. Must have the same type as net_deriv.
rij – A Tensor. Must have the same type as net_deriv.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as net_deriv. atom_virial: A Tensor. Has the same type as net_deriv.

deepmd.env.op_module.quantize_nvnmd(x, isround, nbit1, nbit2, nbit3, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
isround – An int.
nbit1 – An int.
nbit2 – An int.
nbit3 – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.soft_min_force(du, sw_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

du – A Tensor. Must be one of the following types: float32, float64.
sw_deriv – A Tensor. Must have the same type as du.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as du.

deepmd.env.op_module.soft_min_switch(type, rij, nlist, natoms, sel_a, sel_r, alpha, rmin, rmax, name=None)

TODO: add doc.

Parameters

type – A Tensor of type int32.
rij – A Tensor. Must be one of the following types: float32, float64.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
sel_a – A list of ints.
sel_r – A list of ints.
alpha – A float.
rmin – A float.
rmax – A float.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (sw_value, sw_deriv).

sw_value: A Tensor. Has the same type as rij. sw_deriv: A Tensor. Has the same type as rij.

deepmd.env.op_module.soft_min_virial(du, sw_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

du – A Tensor. Must be one of the following types: float32, float64.
sw_deriv – A Tensor. Must have the same type as du.
rij – A Tensor. Must have the same type as du.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (virial, atom_virial).

virial: A Tensor. Has the same type as du. atom_virial: A Tensor. Has the same type as du.

deepmd.env.op_module.tabulate_fusion(table, table_info, em_x, em, last_layer_size, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
last_layer_size – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_grad(table, table_info, em_x, em, dy, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dy – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (dy_dem_x, dy_dem).

dy_dem_x: A Tensor. Has the same type as table. dy_dem: A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_grad_grad(table, table_info, em_x, em, dz_dy_dem_x, dz_dy_dem, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dz_dy_dem_x – A Tensor. Must have the same type as table.
dz_dy_dem – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_se_a(table, table_info, em_x, em, last_layer_size, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
last_layer_size – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_se_a_grad(table, table_info, em_x, em, dy, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dy – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (dy_dem_x, dy_dem).

dy_dem_x: A Tensor. Has the same type as table. dy_dem: A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_se_a_grad_grad(table, table_info, em_x, em, dz_dy_dem_x, dz_dy_dem, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dz_dy_dem_x – A Tensor. Must have the same type as table.
dz_dy_dem – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_se_r(table, table_info, em, last_layer_size, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
last_layer_size – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_se_r_grad(table, table_info, em, dy, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dy – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_se_r_grad_grad(table, table_info, em, dz_dy_dem, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dz_dy_dem – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_se_t(table, table_info, em_x, em, last_layer_size, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
last_layer_size – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_se_t_grad(table, table_info, em_x, em, dy, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dy – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A tuple of Tensor objects (dy_dem_x, dy_dem).

dy_dem_x: A Tensor. Has the same type as table. dy_dem: A Tensor. Has the same type as table.

deepmd.env.op_module.tabulate_fusion_se_t_grad_grad(table, table_info, em_x, em, dz_dy_dem_x, dz_dy_dem, descriptor, name=None)

TODO: add doc.

Parameters

table – A Tensor. Must be one of the following types: float32, float64.
table_info – A Tensor. Must have the same type as table.
em_x – A Tensor. Must have the same type as table.
em – A Tensor. Must have the same type as table.
dz_dy_dem_x – A Tensor. Must have the same type as table.
dz_dy_dem – A Tensor. Must have the same type as table.
descriptor – A Tensor. Must have the same type as table.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as table.

deepmd.env.op_module.tanh2_nvnmd(x, isround, nbit1, nbit2, nbit3, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
isround – An int.
nbit1 – An int.
nbit2 – An int.
nbit3 – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.tanh4_nvnmd(x, isround, nbit1, nbit2, nbit3, name=None)

TODO: add doc.

Parameters

x – A Tensor. Must be one of the following types: float32, float64.
isround – An int.
nbit1 – An int.
nbit2 – An int.
nbit3 – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as x.

deepmd.env.op_module.unaggregated_dy2_dx(z, w, dy_dx, dy2_dx, ybar, functype, name=None)

TODO: add doc.

Parameters

z – A Tensor. Must be one of the following types: float32, float64.
w – A Tensor. Must have the same type as z.
dy_dx – A Tensor. Must have the same type as z.
dy2_dx – A Tensor. Must have the same type as z.
ybar – A Tensor. Must have the same type as z.
functype – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as z.

deepmd.env.op_module.unaggregated_dy2_dx_s(y, dy, w, xbar, functype, name=None)

TODO: add doc.

Parameters

y – A Tensor. Must be one of the following types: float32, float64.
dy – A Tensor. Must have the same type as y.
w – A Tensor. Must have the same type as y.
xbar – A Tensor. Must have the same type as y.
functype – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as y.

deepmd.env.op_module.unaggregated_dy_dx(z, w, dy_dx, ybar, functype, name=None)

TODO: add doc.

Parameters

z – A Tensor. Must be one of the following types: float32, float64.
w – A Tensor. Must have the same type as z.
dy_dx – A Tensor. Must have the same type as z.
ybar – A Tensor. Must have the same type as z.
functype – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as z.

deepmd.env.op_module.unaggregated_dy_dx_s(y, w, xbar, functype, name=None)

TODO: add doc.

Parameters

y – A Tensor. Must be one of the following types: float32, float64.
w – A Tensor. Must have the same type as y.
xbar – A Tensor. Must have the same type as y.
functype – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as y.

op_grads_module

Python wrappers around TensorFlow ops.

This file is MACHINE GENERATED! Do not edit.

deepmd.env.op_grads_module.ProdForceGrad(grad, net_deriv, in_deriv, nlist, axis, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
axis – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.ProdForceSeAGrad(grad, net_deriv, in_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.ProdForceSeRGrad(grad, net_deriv, in_deriv, nlist, natoms, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.ProdVirialGrad(grad, net_deriv, in_deriv, rij, nlist, axis, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
rij – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
axis – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.ProdVirialSeAGrad(grad, net_deriv, in_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
rij – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.ProdVirialSeRGrad(grad, net_deriv, in_deriv, rij, nlist, natoms, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
rij – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.SoftMinForceGrad(grad, du, sw_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
du – A Tensor. Must have the same type as grad.
sw_deriv – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.SoftMinVirialGrad(grad, du, sw_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
du – A Tensor. Must have the same type as grad.
sw_deriv – A Tensor. Must have the same type as grad.
rij – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.prod_force_grad(grad, net_deriv, in_deriv, nlist, axis, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
axis – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.prod_force_se_a_grad(grad, net_deriv, in_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.prod_force_se_r_grad(grad, net_deriv, in_deriv, nlist, natoms, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.prod_virial_grad(grad, net_deriv, in_deriv, rij, nlist, axis, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
rij – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
axis – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.prod_virial_se_a_grad(grad, net_deriv, in_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
rij – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.prod_virial_se_r_grad(grad, net_deriv, in_deriv, rij, nlist, natoms, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
net_deriv – A Tensor. Must have the same type as grad.
in_deriv – A Tensor. Must have the same type as grad.
rij – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.soft_min_force_grad(grad, du, sw_deriv, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
du – A Tensor. Must have the same type as grad.
sw_deriv – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.

deepmd.env.op_grads_module.soft_min_virial_grad(grad, du, sw_deriv, rij, nlist, natoms, n_a_sel, n_r_sel, name=None)

TODO: add doc.

Parameters

grad – A Tensor. Must be one of the following types: float32, float64.
du – A Tensor. Must have the same type as grad.
sw_deriv – A Tensor. Must have the same type as grad.
rij – A Tensor. Must have the same type as grad.
nlist – A Tensor of type int32.
natoms – A Tensor of type int32.
n_a_sel – An int.
n_r_sel – An int.
name – A name for the operation (optional).

Returns

A Tensor. Has the same type as grad.