121 lines
5.3 KiB
Plaintext
121 lines
5.3 KiB
Plaintext
###############################################################################
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# HDNNP for water H2O
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###############################################################################
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# Length unit : Bohr
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# Energy unit : Ha
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# Reference method: RPBE-D3
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###############################################################################
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###############################################################################
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# DATA SET NORMALIZATION
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###############################################################################
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# This section was automatically added by nnp-norm.
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mean_energy -2.5521343547039809E+01
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conv_energy 2.4265748255366972E+02
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conv_length 5.8038448995319847E+00
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###############################################################################
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###############################################################################
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# GENERAL NNP SETTINGS
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###############################################################################
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# These keywords are (almost) always required.
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number_of_elements 2 # Number of elements.
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elements H O # Specification of elements.
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#atom_energy H -0.45890771 # Free atom reference energy (H).
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#atom_energy O -74.94518524 # Free atom reference energy (O).
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cutoff_type 2 # Cutoff type.
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scale_symmetry_functions # Scale all symmetry functions with min/max values.
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#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma.
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scale_min_short 0.0 # Minimum value for scaling.
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scale_max_short 1.0 # Maximum value for scaling.
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center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value.
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global_hidden_layers_short 2 # Number of hidden layers.
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global_nodes_short 25 25 # Number of nodes in each hidden layer.
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global_activation_short t t l # Activation function for each hidden layer and output layer.
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#normalize_nodes # Normalize input of nodes.
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###############################################################################
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# SYMMETRY FUNCTIONS
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###############################################################################
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# Radial symmetry function (type 2):
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#symfunction_short <element-central> 2 <element-neighbor> <eta> <rshift> <rcutoff>
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# Narrow Angular symmetry function (type 3):
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#symfunction_short <element-central> 3 <element-neighbor1> <element-neighbor2> <eta> <lambda> <zeta> <rcutoff>
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# Wide Angular symmetry function (type 9):
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#symfunction_short <element-central> 9 <element-neighbor1> <element-neighbor2> <eta> <lambda> <zeta> <rcutoff>
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# radial H H
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symfunction_short H 2 H 0.001 0.0 12.00
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symfunction_short H 2 H 0.01 0.0 12.00
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symfunction_short H 2 H 0.03 0.0 12.00
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symfunction_short H 2 H 0.06 0.0 12.00
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symfunction_short H 2 H 0.15 1.9 12.00
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symfunction_short H 2 H 0.30 1.9 12.00
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symfunction_short H 2 H 0.60 1.9 12.00
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symfunction_short H 2 H 1.50 1.9 12.00
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# radial H O / O H
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symfunction_short H 2 O 0.001 0.0 12.00
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symfunction_short H 2 O 0.01 0.0 12.00
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symfunction_short H 2 O 0.03 0.0 12.00
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symfunction_short H 2 O 0.06 0.0 12.00
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symfunction_short H 2 O 0.15 0.9 12.00
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symfunction_short H 2 O 0.30 0.9 12.00
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symfunction_short H 2 O 0.60 0.9 12.00
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symfunction_short H 2 O 1.50 0.9 12.00
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symfunction_short O 2 H 0.001 0.0 12.00
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symfunction_short O 2 H 0.01 0.0 12.00
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symfunction_short O 2 H 0.03 0.0 12.00
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symfunction_short O 2 H 0.06 0.0 12.00
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symfunction_short O 2 H 0.15 0.9 12.00
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symfunction_short O 2 H 0.30 0.9 12.00
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symfunction_short O 2 H 0.60 0.9 12.00
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symfunction_short O 2 H 1.50 0.9 12.00
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# radial O O
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symfunction_short O 2 O 0.001 0.0 12.00
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symfunction_short O 2 O 0.01 0.0 12.00
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symfunction_short O 2 O 0.03 0.0 12.00
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symfunction_short O 2 O 0.06 0.0 12.00
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symfunction_short O 2 O 0.15 4.0 12.00
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symfunction_short O 2 O 0.30 4.0 12.00
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symfunction_short O 2 O 0.60 4.0 12.00
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symfunction_short O 2 O 1.50 4.0 12.00
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# angular
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symfunction_short H 3 O H 0.2 1.0 1.0 12.00000
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symfunction_short O 3 H H 0.07 1.0 1.0 12.00000
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symfunction_short H 3 O H 0.07 1.0 1.0 12.00000
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symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000
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symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000
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symfunction_short O 3 H H 0.03 1.0 1.0 12.00000
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symfunction_short H 3 O H 0.03 1.0 1.0 12.00000
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symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000
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symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000
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symfunction_short O 3 H H 0.01 1.0 4.0 12.00000
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symfunction_short H 3 O H 0.01 1.0 4.0 12.00000
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symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000
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symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000
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symfunction_short O 3 O H 0.03 1.0 1.0 12.00000
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symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000
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symfunction_short O 3 O H 0.001 1.0 4.0 12.00000
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symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000
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symfunction_short H 3 O O 0.03 1.0 1.0 12.00000
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symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000
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symfunction_short H 3 O O 0.001 1.0 4.0 12.00000
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symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000
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symfunction_short O 3 O O 0.03 1.0 1.0 12.00000
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symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000
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symfunction_short O 3 O O 0.001 1.0 4.0 12.00000
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symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000
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