deepmd.tf.nvnmd.descriptor.se_a

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, natoms)	Replace \(r_{ji} \rightarrow r'_{ji}\)
filter_lower_R42GR(type_i, type_input, inputs_i, ...)	Replace se_a.py/DescrptSeA/_filter_lower.
filter_GR2D(xyz_scatter_1)	Replace se_a.py/_filter.

Attributes

log

deepmd.tf.nvnmd.descriptor.se_a.log

deepmd.tf.nvnmd.descriptor.se_a.build_davg_dstd()

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_a.check_switch_range(davg, dstd)

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

deepmd.tf.nvnmd.descriptor.se_a.build_op_descriptor()

Replace se_a.py/DescrptSeA/build.

deepmd.tf.nvnmd.descriptor.se_a.descrpt2r4(inputs, natoms)

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_a.filter_lower_R42GR(type_i, type_input, inputs_i, is_exclude, activation_fn, bavg, stddev, trainable, suffix, seed, seed_shift, uniform_seed, filter_neuron, filter_precision, filter_resnet_dt, embedding_net_variables)

Replace se_a.py/DescrptSeA/_filter_lower.

deepmd.tf.nvnmd.descriptor.se_a.filter_GR2D(xyz_scatter_1)

Replace se_a.py/_filter.