deepmd.nvnmd.descriptor package

nvnmd.se_a ==========.

Provides

  1. building descriptor with continuous embedding network

  2. building descriptor with quantized embedding network

Submodules

deepmd.nvnmd.descriptor.se_a module

deepmd.nvnmd.descriptor.se_a.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.nvnmd.descriptor.se_a.build_op_descriptor()[source]

Replace se_a.py/DescrptSeA/build.

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

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

deepmd.nvnmd.descriptor.se_a.descrpt2r4(inputs, natoms)[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.nvnmd.descriptor.se_a.filter_GR2D(xyz_scatter_1)[source]

Replace se_a.py/_filter.

deepmd.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)[source]

Replace se_a.py/DescrptSeA/_filter_lower.

deepmd.nvnmd.descriptor.se_atten module

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

Replace se_a.py/DescrptSeA/build.

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

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

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

Replace se_a.py/_filter.

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

Replace se_a.py/DescrptSeA/_filter_lower.