deepmd.tf.nvnmd.descriptor.se_atten

Module Contents

Functions

build_davg_dstd()

Get the davg and dstd from the dictionary nvnmd_cfg.

check_switch_range(davg, dstd)

Check the range of switch, let it in range [-2, 14].

build_op_descriptor()

Replace se_a.py/DescrptSeA/build.

descrpt2r4(inputs, atype)

Replace \(r_{ji} \rightarrow r'_{ji}\)

filter_lower_R42GR(inputs_i, atype, nei_type_vec)

Replace se_a.py/DescrptSeA/_filter_lower.

filter_GR2D(xyz_scatter_1)

Replace se_a.py/_filter.

Attributes

log

deepmd.tf.nvnmd.descriptor.se_atten.log[source]
deepmd.tf.nvnmd.descriptor.se_atten.build_davg_dstd()[source]

Get the davg and dstd from the dictionary nvnmd_cfg. The davg and dstd have been obtained by training CNN.

deepmd.tf.nvnmd.descriptor.se_atten.check_switch_range(davg, dstd)[source]

Check the range of switch, let it in range [-2, 14].

deepmd.tf.nvnmd.descriptor.se_atten.build_op_descriptor()[source]

Replace se_a.py/DescrptSeA/build.

deepmd.tf.nvnmd.descriptor.se_atten.descrpt2r4(inputs, atype)[source]

Replace \(r_{ji} \rightarrow r'_{ji}\) where \(r_{ji} = (x_{ji}, y_{ji}, z_{ji})\) and \(r'_{ji} = (s_{ji}, \frac{s_{ji} x_{ji}}{r_{ji}}, \frac{s_{ji} y_{ji}}{r_{ji}}, \frac{s_{ji} z_{ji}}{r_{ji}})\).

deepmd.tf.nvnmd.descriptor.se_atten.filter_lower_R42GR(inputs_i, atype, nei_type_vec)[source]

Replace se_a.py/DescrptSeA/_filter_lower.

deepmd.tf.nvnmd.descriptor.se_atten.filter_GR2D(xyz_scatter_1)[source]

Replace se_a.py/_filter.