From c24a65d15564a2dc453a09a68d6f25fd0956ebce Mon Sep 17 00:00:00 2001 From: Christoph Schran Date: Fri, 13 Nov 2020 15:04:57 +0100 Subject: [PATCH] NNP: Neural Network Potential force environment Add implementation of Behler-Parrinello HD-NNPs Contributions by F. Brieuc, O. Marsalek, H. Forbert are acknowledged. --- data/NNP/bulkH2O-jcp2020-cnnp/README.md | 15 + data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn | 165 +++ .../bulkH2O-jcp2020-cnnp/nnp-1/scaling.data | 72 + .../nnp-1/weights.001.data | 1017 +++++++++++++ .../nnp-1/weights.008.data | 1077 ++++++++++++++ data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/input.nn | 165 +++ .../bulkH2O-jcp2020-cnnp/nnp-2/scaling.data | 72 + .../nnp-2/weights.001.data | 1017 +++++++++++++ .../nnp-2/weights.008.data | 1077 ++++++++++++++ data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/input.nn | 165 +++ .../bulkH2O-jcp2020-cnnp/nnp-3/scaling.data | 72 + .../nnp-3/weights.001.data | 1017 +++++++++++++ .../nnp-3/weights.008.data | 1077 ++++++++++++++ data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/input.nn | 165 +++ .../bulkH2O-jcp2020-cnnp/nnp-4/scaling.data | 72 + .../nnp-4/weights.001.data | 1017 +++++++++++++ .../nnp-4/weights.008.data | 1077 ++++++++++++++ data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/input.nn | 165 +++ .../bulkH2O-jcp2020-cnnp/nnp-5/scaling.data | 72 + .../nnp-5/weights.001.data | 1017 +++++++++++++ .../nnp-5/weights.008.data | 1077 ++++++++++++++ data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/input.nn | 165 +++ .../bulkH2O-jcp2020-cnnp/nnp-6/scaling.data | 72 + .../nnp-6/weights.001.data | 1017 +++++++++++++ .../nnp-6/weights.008.data | 1077 ++++++++++++++ data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/input.nn | 165 +++ .../bulkH2O-jcp2020-cnnp/nnp-7/scaling.data | 72 + .../nnp-7/weights.001.data | 1017 +++++++++++++ .../nnp-7/weights.008.data | 1077 ++++++++++++++ data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/input.nn | 165 +++ .../bulkH2O-jcp2020-cnnp/nnp-8/scaling.data | 72 + .../nnp-8/weights.001.data | 1017 +++++++++++++ .../nnp-8/weights.008.data | 1077 ++++++++++++++ src/common/bibliography.F | 54 +- src/f77_interface.F | 23 +- src/force_env_methods.F | 24 +- src/force_env_types.F | 30 +- src/input_constants.F | 9 +- src/input_cp2k_force_eval.F | 17 +- src/input_cp2k_nnp.F | 252 ++++ src/input_restart_force_eval.F | 4 + src/nnp_acsf.F | 1316 +++++++++++++++++ src/nnp_environment.F | 741 ++++++++++ src/nnp_environment_types.F | 619 ++++++++ src/nnp_force.F | 645 ++++++++ src/nnp_model.F | 262 ++++ src/start/cp2k_runs.F | 5 +- tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp | 285 ++++ .../NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp | 298 ++++ .../H2O-64_C-NNP_biased_MD_restart.inp | 302 ++++ tests/NNP/regtest-1/H2O-64_NNP_MD.inp | 259 ++++ tests/NNP/regtest-1/H2O_C-NNP_MD.inp | 84 ++ tests/NNP/regtest-1/TEST_FILES | 9 + tests/TEST_DIRS | 1 + 54 files changed, 23876 insertions(+), 26 deletions(-) create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/README.md create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.001.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.008.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/input.nn create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/scaling.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.001.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.008.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/input.nn create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/scaling.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.001.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.008.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/input.nn create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/scaling.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.001.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.008.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/input.nn create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/scaling.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.001.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.008.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/input.nn create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/scaling.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.001.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.008.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/input.nn create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/scaling.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.001.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.008.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/input.nn create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data create mode 100644 data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data create mode 100644 src/input_cp2k_nnp.F create mode 100644 src/nnp_acsf.F create mode 100644 src/nnp_environment.F create mode 100644 src/nnp_environment_types.F create mode 100644 src/nnp_force.F create mode 100644 src/nnp_model.F create mode 100644 tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp create mode 100644 tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp create mode 100644 tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp create mode 100644 tests/NNP/regtest-1/H2O-64_NNP_MD.inp create mode 100644 tests/NNP/regtest-1/H2O_C-NNP_MD.inp create mode 100644 tests/NNP/regtest-1/TEST_FILES diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/README.md b/data/NNP/bulkH2O-jcp2020-cnnp/README.md new file mode 100644 index 0000000000..31f5cecca5 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/README.md @@ -0,0 +1,15 @@ +# Supplementary data for a paper on committee neural network potentials + +This directory contains NNP models from the following paper: + +Committee neural network potentials control generalization errors +and enable active learning +Christoph Schran, Kyrstof Brezina, and Ondrej Marsalek +J. Chem. Phys. 153, 2020, DOI: [10.1063/5.0016004]( +https://doi.org/10.1063/5.0016004) +arXiv: [2006.01541](https://arxiv.org/abs/2006.01541) + +## Contents + +* `nnp-1/2/3/4/5/6/7/8` +All parameters of the C-NNP model from generation 4 of the active learning procedure. diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn new file mode 100644 index 0000000000..545d36e574 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn @@ -0,0 +1,165 @@ +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +# These keywords are (almost) always required. +number_of_elements 2 # Number of elements. +elements O H # Specification of elements. +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +cutoff_type 2 # Cutoff type (optional argument: shift parameter alpha). +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 20 20 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR DATASET TOOLS +############################################################################### +# These keywords are used only by some tools handling data sets: +# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train. +#use_short_forces # Use forces. Disable - repeated below. +random_seed 0 # Random number generator seed. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +# These keywords are solely used for training with nnp-train. +epochs 100 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 1 # Training parallelization used (0 = Parallel (rank 0 update), 1 = Parallel (all update)). +jacobian_mode 2 # Jacobian computation mode (0 = Summation to single gradient, 1 = Per-task summed gradient, 2 = Full Jacobian). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +task_batch_size_energy 1 # Number of energy update candidates prepared per task for each update (0 = Entire training set). +task_batch_size_force 1 # Number of force update candidates prepared per task for each update (0 = Entire training set). +memorize_symfunc_results # Keep symmetry function results in memory. +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 2.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.0 # Fraction of energy updates per epoch. +short_force_fraction 0.05 # Fraction of force updates per epoch. +short_energy_error_threshold 0.8 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.0 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 0 # Write energy comparison every this many epochs. +write_trainforces 0 # Write force comparison every this many epochs. +write_weights_epoch 1 # Write weights every this many epochs. +write_neuronstats 0 # Write neuron statistics every this many epochs. +#write_trainlog # Write training log file. + +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). + +# Are these only for fading Kalman? +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 + + + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters + + +# +# radial +# + +# central_atom type neighbor_atom eta rshift funccutoff + +# H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# +# angular +# + +# central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data new file mode 100644 index 0000000000..4a1a6587ae --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 2.8655329382224032E-01 3.6364355962665180E+00 2.2119784681576431E+00 3.8982164788327173E-01 + 1 2 3.5699082862581144E-01 2.0031124569208267E+00 1.2994521098968692E+00 1.9314919398540351E-01 + 1 3 2.4253583906212917E-01 2.6983010627072188E+00 1.6071345237783108E+00 2.8699477114002836E-01 + 1 4 3.3542904629093495E-01 1.5372546465126264E+00 9.9744101045215550E-01 1.4138420759837253E-01 + 1 5 1.8503709795923420E-01 1.5491787211705357E+00 8.9011559742158242E-01 1.6054085816869779E-01 + 1 6 2.8986050983056133E-01 9.5851457739199852E-01 6.4070535049617816E-01 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2.8310386784518786E-03 + 2 30 2.8195782382410411E-03 3.2846540596866002E-02 1.1453659185437720E-02 2.6398096406069294E-03 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.001.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.001.data new file mode 100644 index 0000000000..0f334f6a41 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.001.data @@ -0,0 +1,1017 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -1.4743705267740645E-01 a 1 0 1 1 1 + -1.5215533213459007E+00 a 2 0 1 1 2 + -1.4899453641878876E-01 a 3 0 1 1 3 + -3.5032784365845882E-01 a 4 0 1 1 4 + -1.9022189818238897E-01 a 5 0 1 1 5 + -1.1129910619577259E-01 a 6 0 1 1 6 + 3.7580309635485259E-01 a 7 0 1 1 7 + -1.2499709400658915E-01 a 8 0 1 1 8 + 1.6641001299851366E-01 a 9 0 1 1 9 + -5.4242625408284428E-01 a 10 0 1 1 10 + 1.0213789199140556E-01 a 11 0 1 1 11 + -8.4949186764976448E-01 a 12 0 1 1 12 + -4.8320407395894077E-01 a 13 0 1 1 13 + 2.5171093101704722E-01 a 14 0 1 1 14 + -1.6197521909019563E-01 a 15 0 1 1 15 + 3.4332878937677280E-02 a 16 0 1 1 16 + -1.3841260584868517E-01 a 17 0 1 1 17 + 1.2520843227356687E-01 a 18 0 1 1 18 + -1.6650608168961702E-03 a 19 0 1 1 19 + 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1.9793645787193841E+00 b 1001 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.008.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.008.data new file mode 100644 index 0000000000..92bc5fb189 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.008.data @@ -0,0 +1,1077 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. 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2 1 + -1.7936362071863317E+00 b 1022 2 2 + 1.2618194391636370E-01 b 1023 2 3 + -1.5491868425440734E+00 b 1024 2 4 + -7.1003065470242599E-01 b 1025 2 5 + 1.2735765076509376E+00 b 1026 2 6 + 5.5124243230651393E-01 b 1027 2 7 + 3.7247305891439936E-01 b 1028 2 8 + 5.9544197658687703E-01 b 1029 2 9 + 4.7528401461957337E-01 b 1030 2 10 + 6.0935235396459131E-01 b 1031 2 11 + -5.0253233564588784E-01 b 1032 2 12 + 1.2816877689497073E+00 b 1033 2 13 + 1.7067649827191909E+00 b 1034 2 14 + -1.5861243471325694E+00 b 1035 2 15 + 8.1061503677157132E-01 b 1036 2 16 + -5.2881562564909046E-01 b 1037 2 17 + 6.0164256489044210E-01 b 1038 2 18 + -4.7750504641462044E-01 b 1039 2 19 + 1.1709898915407992E+00 b 1040 2 20 + 7.0648094637051340E-01 a 1041 2 1 3 1 + -6.9398476237606654E-01 a 1042 2 2 3 1 + 2.4318969686558486E-01 a 1043 2 3 3 1 + -4.4830681859462285E-01 a 1044 2 4 3 1 + -1.7159039584003055E+00 a 1045 2 5 3 1 + 8.4247037017472448E-01 a 1046 2 6 3 1 + 5.9682270813803362E-01 a 1047 2 7 3 1 + 1.5109429599465725E+00 a 1048 2 8 3 1 + 7.2129304162686414E-01 a 1049 2 9 3 1 + -6.9793957000411100E-01 a 1050 2 10 3 1 + 5.3984554716653177E-01 a 1051 2 11 3 1 + -3.5839153176184813E-01 a 1052 2 12 3 1 + 8.0486925327217018E-01 a 1053 2 13 3 1 + 5.5282325762970719E-01 a 1054 2 14 3 1 + -9.9123078801834907E-02 a 1055 2 15 3 1 + 1.3382272889475006E+00 a 1056 2 16 3 1 + 6.5999010330084451E-01 a 1057 2 17 3 1 + 8.4911946834057273E-01 a 1058 2 18 3 1 + 2.7264606995617574E-01 a 1059 2 19 3 1 + 1.2857406798877484E+00 a 1060 2 20 3 1 + 1.3565030444125989E-01 b 1061 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/input.nn b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/input.nn new file mode 100644 index 0000000000..c9154371ed --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/input.nn @@ -0,0 +1,165 @@ +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +# These keywords are (almost) always required. +number_of_elements 2 # Number of elements. +elements O H # Specification of elements. +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +cutoff_type 2 # Cutoff type (optional argument: shift parameter alpha). +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 20 20 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR DATASET TOOLS +############################################################################### +# These keywords are used only by some tools handling data sets: +# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train. +#use_short_forces # Use forces. Disable - repeated below. +random_seed 1 # Random number generator seed. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +# These keywords are solely used for training with nnp-train. +epochs 100 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 1 # Training parallelization used (0 = Parallel (rank 0 update), 1 = Parallel (all update)). +jacobian_mode 2 # Jacobian computation mode (0 = Summation to single gradient, 1 = Per-task summed gradient, 2 = Full Jacobian). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +task_batch_size_energy 1 # Number of energy update candidates prepared per task for each update (0 = Entire training set). +task_batch_size_force 1 # Number of force update candidates prepared per task for each update (0 = Entire training set). +memorize_symfunc_results # Keep symmetry function results in memory. +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 2.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.0 # Fraction of energy updates per epoch. +short_force_fraction 0.05 # Fraction of force updates per epoch. +short_energy_error_threshold 0.8 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.0 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 0 # Write energy comparison every this many epochs. +write_trainforces 0 # Write force comparison every this many epochs. +write_weights_epoch 1 # Write weights every this many epochs. +write_neuronstats 0 # Write neuron statistics every this many epochs. +#write_trainlog # Write training log file. + +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). + +# Are these only for fading Kalman? +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 + + + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters + + +# +# radial +# + +# central_atom type neighbor_atom eta rshift funccutoff + +# H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# +# angular +# + +# central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/scaling.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/scaling.data new file mode 100644 index 0000000000..714bf811dd --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 2.8655329382224032E-01 3.6364355962665180E+00 2.2119784681576440E+00 3.8982164788327173E-01 + 1 2 3.5699082862581144E-01 2.0031124569208267E+00 1.2994521098968697E+00 1.9314919398539723E-01 + 1 3 2.4253583906212917E-01 2.6983010627072188E+00 1.6071345237783108E+00 2.8699477114002342E-01 + 1 4 3.3542904629093495E-01 1.5372546465126264E+00 9.9744101045215572E-01 1.4138420759836895E-01 + 1 5 1.8503709795923420E-01 1.5491787211705357E+00 8.9011559742158053E-01 1.6054085816871039E-01 + 1 6 2.8986050983056133E-01 9.5851457739199852E-01 6.4070535049617849E-01 7.7829435282258760E-02 + 1 7 1.2998738560021622E-01 8.1181447628465786E-01 4.5034968386667079E-01 7.9668681985814283E-02 + 1 8 2.3854599156072026E-01 5.8192272360200603E-01 4.2158764571359891E-01 4.0539426354475487E-02 + 1 9 2.2019401469736052E-01 4.9816927636901054E-01 3.6305272944627803E-01 3.1419040668323392E-02 + 1 10 1.7723908244726444E-01 1.0169045685317621E+00 5.3120597962909566E-01 9.6163510042366215E-02 + 1 11 1.5931165210644979E-01 3.9224005962648778E-01 2.7312983872261587E-01 2.0878706459600438E-02 + 1 12 1.0106474384096639E-01 6.8318193294241025E-01 2.9555524220090662E-01 5.2779720067393711E-02 + 1 13 7.4340659297091619E-02 3.2028897659649835E-01 1.9454657712167572E-01 2.2645835164128471E-02 + 1 14 2.7867297613902112E-02 4.8859027683498957E-01 1.5882253801165500E-01 3.7102407780210490E-02 + 1 15 6.0765964821426774E-03 2.6933341009926554E-01 8.7030393842343706E-02 2.3954982883266532E-02 + 1 16 8.6176614291566273E-04 3.2616869984647917E-01 5.8437222538056915E-02 3.2524425477896114E-02 + 1 17 2.3905486661473520E-08 3.7621880078986758E-02 1.7099399409671322E-02 5.6190834887742793E-03 + 1 18 5.7485161297593659E-05 5.6704347475877770E-02 2.0751242479452550E-02 7.2790207725134228E-03 + 1 19 3.7937631629716383E-06 4.4789516076805022E-02 1.6338823698108018E-02 5.6967712606260336E-03 + 1 20 2.4960312085019903E-02 2.7218197030245517E-01 1.3743696285440926E-01 2.8868015901657586E-02 + 1 21 2.2980773998953256E-03 4.9986220828384470E-02 1.6950824167726763E-02 5.4132966616364199E-03 + 1 22 2.0814361457387778E-07 1.7422614782322748E-02 5.8877295715452924E-03 2.3169759281881212E-03 + 1 23 2.3616425302076981E-02 1.4766564930840750E-01 7.8026009579545155E-02 1.4328402520229969E-02 + 1 24 9.3734209417262540E-06 1.2706009724968383E-02 3.8602266983488289E-03 1.5349222936122914E-03 + 1 25 6.7292482219397467E-04 1.3437347615997143E-02 3.5879997188162033E-03 1.0083099406231308E-03 + 1 26 8.9492218473814448E-03 4.7435519247870893E-02 2.4574480321592814E-02 3.7562620321716618E-03 + 1 27 2.9688834832940051E-04 1.0922315444849038E-02 2.4362779164791822E-03 7.5891040984896326E-04 + 2 1 7.1532528297088083E-01 4.0098976770174595E+00 2.5989042197937433E+00 3.8240252948889386E-01 + 2 2 5.6301628567420527E-02 1.6234842194053070E+00 9.3805754679203734E-01 1.8736449645838005E-01 + 2 3 6.5703695712707699E-01 3.0791315022675048E+00 1.9948820209043110E+00 2.7857971836046458E-01 + 2 4 3.1024606077905838E-02 1.1551308858105025E+00 6.4059931260962955E-01 1.3511922517043537E-01 + 2 5 5.8421509973169194E-01 1.9420240206857451E+00 1.2814107009923548E+00 1.5028032758628354E-01 + 2 6 8.7055091560538176E-03 5.7824321471805962E-01 2.9826715576421992E-01 6.8317345917307606E-02 + 2 7 4.9061923640751393E-01 1.1928444832852640E+00 8.4317529142720082E-01 7.3313958696518619E-02 + 2 8 1.4113901292375167E-03 2.2139468783209257E-01 1.0800688415169923E-01 2.7030088273230429E-02 + 2 9 4.9849874092941715E-01 9.8733752198909885E-01 7.2610545889255551E-01 5.0426765272681688E-02 + 2 10 6.2957062567264221E-03 9.5794186401597337E-01 4.6455014321576632E-01 1.1560059533210344E-01 + 2 11 3.6577588459988464E-01 7.7230200150326977E-01 5.4625967744523196E-01 3.4592870857221875E-02 + 2 12 8.7085544804932510E-04 6.5807276191584230E-01 3.0944891033609345E-01 8.5000814741670302E-02 + 2 13 1.8948992752075242E-01 5.7888624801215693E-01 3.8909315424335078E-01 3.4526650397123625E-02 + 2 14 1.5622199228642329E-05 4.9780490905368319E-01 1.6953376146057880E-01 6.2315791454945715E-02 + 2 15 3.3004285384528591E-02 4.0762166080748574E-01 1.7406078768468741E-01 3.4501395384273402E-02 + 2 16 1.0729012446445082E-10 2.7047079448224992E-01 4.4653384790197967E-02 3.1107465231072679E-02 + 2 17 1.0846205849416071E-05 3.9543401427987353E-02 1.5074459823996007E-02 4.7702333660869702E-03 + 2 18 7.4829063908554593E-11 2.5884908058550057E-03 6.5717634939948828E-04 3.2655127951476811E-04 + 2 19 3.6205850570885452E-03 4.3221294145342604E-01 1.8756542069538726E-01 5.3162621310716023E-02 + 2 20 3.8440097917265245E-07 3.6534575078121363E-02 9.8772821155134697E-03 5.2062500369707615E-03 + 2 21 2.6911400517410067E-03 6.4611970894949161E-02 2.9305443392707037E-02 6.1496063694628442E-03 + 2 22 1.2827584708500362E-03 1.7529487759454226E-01 6.8509716444031282E-02 2.2077211658804313E-02 + 2 23 1.5545977333502778E-02 9.9331349879191635E-02 4.7998454143224949E-02 8.6592611829803094E-03 + 2 24 1.5745634781781375E-05 1.9308534172604155E-02 6.0894070240362363E-03 2.3678290544763879E-03 + 2 25 8.5856663153437229E-11 1.3944217824039388E-03 2.2274994125481316E-04 1.8366900313163595E-04 + 2 26 9.1829498430736033E-03 1.1557634414039414E-01 4.6978379604047077E-02 1.2100545333930924E-02 + 2 27 1.7898602665033226E-04 8.1694699794021677E-02 3.2902418055540193E-02 9.9562973177386438E-03 + 2 28 7.4320386544780976E-10 3.9418035349310827E-03 6.3479370917995850E-04 5.2607016457668486E-04 + 2 29 6.3415719088815280E-03 3.9243185159612948E-02 1.6708820854971287E-02 2.8310386784518439E-03 + 2 30 2.8195782382410411E-03 3.2846540596866002E-02 1.1453659185437727E-02 2.6398096406069294E-03 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.001.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.001.data new file mode 100644 index 0000000000..26de73dcb9 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.001.data @@ -0,0 +1,1017 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 3.7006458999950315E-01 a 1 0 1 1 1 + 2.3911448531094606E-01 a 2 0 1 1 2 + -1.2942007407477654E-01 a 3 0 1 1 3 + 3.7827586142415291E-02 a 4 0 1 1 4 + 6.4189568070760772E-01 a 5 0 1 1 5 + -2.1193666027213090E-01 a 6 0 1 1 6 + -6.3891821045261632E-01 a 7 0 1 1 7 + -6.7346647550369598E-01 a 8 0 1 1 8 + -4.2088783727240942E-01 a 9 0 1 1 9 + -3.8774572791293267E-02 a 10 0 1 1 10 + -6.3811057500177670E-01 a 11 0 1 1 11 + 4.2189832432925811E-01 a 12 0 1 1 12 + 2.1318990911221913E-01 a 13 0 1 1 13 + -4.5593396232370725E-01 a 14 0 1 1 14 + 2.6648852337157614E-01 a 15 0 1 1 15 + -5.3665693678049159E-02 a 16 0 1 1 16 + -2.9980318143192924E-01 a 17 0 1 1 17 + -7.9934206692656079E-02 a 18 0 1 1 18 + 3.0938916180270247E-02 a 19 0 1 1 19 + -5.8644004149342543E-01 a 20 0 1 1 20 + 1.3730139770739738E-01 a 21 0 2 1 1 + -9.7565685545012359E-01 a 22 0 2 1 2 + -1.4171212164649150E-01 a 23 0 2 1 3 + 3.5331881663113890E-01 a 24 0 2 1 4 + -4.2973110289942620E-02 a 25 0 2 1 5 + 2.0304833221325599E-01 a 26 0 2 1 6 + 1.3521537786655222E+00 a 27 0 2 1 7 + 3.5518443134583760E-01 a 28 0 2 1 8 + 3.0708790343448822E-01 a 29 0 2 1 9 + 2.2917733009941887E-01 a 30 0 2 1 10 + 4.5726450141194108E-01 a 31 0 2 1 11 + 3.4641067785173074E-01 a 32 0 2 1 12 + -2.4616159932515919E-01 a 33 0 2 1 13 + 1.5206018334961344E+00 a 34 0 2 1 14 + 4.5113387121355569E-01 a 35 0 2 1 15 + -4.7793536843728629E-01 a 36 0 2 1 16 + 4.9182867215819798E-01 a 37 0 2 1 17 + -5.1411606679877625E-02 a 38 0 2 1 18 + 1.2244435516358486E-01 a 39 0 2 1 19 + 1.1329194398320983E+00 a 40 0 2 1 20 + 2.3956997594373503E-02 a 41 0 3 1 1 + 2.6446618961858681E-01 a 42 0 3 1 2 + -4.7487419663191843E-01 a 43 0 3 1 3 + 2.3104692871169710E-01 a 44 0 3 1 4 + -2.9285114902375303E-01 a 45 0 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1000 2 20 3 1 + 1.1649099885691967E+00 b 1001 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.008.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.008.data new file mode 100644 index 0000000000..071c1c1d63 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.008.data @@ -0,0 +1,1077 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. 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-5.5888706169314040E-01 a 903 1 15 2 3 + 4.9739998198135238E-01 a 904 1 15 2 4 + 5.1828145041778895E-01 a 905 1 15 2 5 + 5.1082276676837923E-01 a 906 1 15 2 6 + -1.1957973498983901E-01 a 907 1 15 2 7 + -2.1052288350404172E-01 a 908 1 15 2 8 + -1.6795743887869037E-02 a 909 1 15 2 9 + -3.2043631259130950E-01 a 910 1 15 2 10 + -9.9464927763032743E-02 a 911 1 15 2 11 + 3.4246979547877410E-01 a 912 1 15 2 12 + -7.0785690462643269E-01 a 913 1 15 2 13 + 1.8473163196300793E-01 a 914 1 15 2 14 + 4.7668948695007268E-01 a 915 1 15 2 15 + 6.2980040962599204E-01 a 916 1 15 2 16 + -5.0902857955163405E-01 a 917 1 15 2 17 + 2.3424682315717799E-01 a 918 1 15 2 18 + 8.4078473801083367E-02 a 919 1 15 2 19 + -4.2991237202597760E-01 a 920 1 15 2 20 + 1.6803499649460935E-01 a 921 1 16 2 1 + 4.2304130153274544E-01 a 922 1 16 2 2 + -9.7826976811794863E-01 a 923 1 16 2 3 + -5.5034729323285647E-01 a 924 1 16 2 4 + -2.4554208583028314E-01 a 925 1 16 2 5 + 3.5648201067366420E-01 a 926 1 16 2 6 + 1.3693575387767090E-01 a 927 1 16 2 7 + -3.2310887172606678E-01 a 928 1 16 2 8 + -5.4406376896897757E-01 a 929 1 16 2 9 + 7.0931417255792484E-01 a 930 1 16 2 10 + 6.5348457140439198E-01 a 931 1 16 2 11 + -8.3792565379042824E-02 a 932 1 16 2 12 + 1.0407370213789290E-01 a 933 1 16 2 13 + -9.5026138325310344E-02 a 934 1 16 2 14 + 1.2257091852038880E-02 a 935 1 16 2 15 + 8.7546381071180859E-02 a 936 1 16 2 16 + -2.8639248364945730E-01 a 937 1 16 2 17 + 8.8157633773953037E-01 a 938 1 16 2 18 + 6.6763614608166832E-01 a 939 1 16 2 19 + 5.7460854593335398E-01 a 940 1 16 2 20 + -4.1366506668010133E-01 a 941 1 17 2 1 + -1.9947863810762803E-01 a 942 1 17 2 2 + -5.4240106240678432E-01 a 943 1 17 2 3 + -8.1767461540909714E-01 a 944 1 17 2 4 + 3.5162873253956595E-01 a 945 1 17 2 5 + -3.2326385639711508E-01 a 946 1 17 2 6 + -3.2093706371489278E-01 a 947 1 17 2 7 + -7.4501335953255210E-01 a 948 1 17 2 8 + 3.1819937262805387E-01 a 949 1 17 2 9 + -8.7460194922724485E-02 a 950 1 17 2 10 + 2.0685736990027820E-02 a 951 1 17 2 11 + -2.6976130415685851E-01 a 952 1 17 2 12 + 3.5491300032552803E-01 a 953 1 17 2 13 + 3.9825509040399087E-01 a 954 1 17 2 14 + 2.9074074613850243E-01 a 955 1 17 2 15 + 3.6606378600638795E-01 a 956 1 17 2 16 + -3.9791365950965724E-01 a 957 1 17 2 17 + -3.0868080222985428E-01 a 958 1 17 2 18 + -2.8521396115434461E-01 a 959 1 17 2 19 + -5.2552697084885835E-01 a 960 1 17 2 20 + 2.5968326681729322E-02 a 961 1 18 2 1 + -3.3613341752775761E-01 a 962 1 18 2 2 + 5.4036383685064659E-01 a 963 1 18 2 3 + 3.0450974764114719E-01 a 964 1 18 2 4 + 1.8363633487041756E-01 a 965 1 18 2 5 + 3.9610638249374630E-01 a 966 1 18 2 6 + -1.4492245673736648E-01 a 967 1 18 2 7 + -1.7200787034706766E-01 a 968 1 18 2 8 + -3.6778571831468304E-01 a 969 1 18 2 9 + 3.1213804286958613E-01 a 970 1 18 2 10 + 3.6430275315588234E-02 a 971 1 18 2 11 + 1.0292536338412730E+00 a 972 1 18 2 12 + -8.9400905002732922E-01 a 973 1 18 2 13 + -3.0469073581486245E-01 a 974 1 18 2 14 + -2.1350312148756267E-02 a 975 1 18 2 15 + 4.5123240294587696E-01 a 976 1 18 2 16 + -2.7962070402169742E-01 a 977 1 18 2 17 + -2.4316267167811637E-01 a 978 1 18 2 18 + 4.2018969257202254E-01 a 979 1 18 2 19 + -4.0583739303331107E-01 a 980 1 18 2 20 + 1.2979703914005170E-01 a 981 1 19 2 1 + 1.7776409797904125E-01 a 982 1 19 2 2 + 1.8070355188296383E-01 a 983 1 19 2 3 + 1.1067184310660526E-01 a 984 1 19 2 4 + -7.8508394126608638E-01 a 985 1 19 2 5 + 2.0569710395082894E-01 a 986 1 19 2 6 + 3.2024398793732511E-01 a 987 1 19 2 7 + 4.3941788960609096E-01 a 988 1 19 2 8 + -6.8003824740852342E-02 a 989 1 19 2 9 + 7.5712953607407832E-02 a 990 1 19 2 10 + -5.5003803774281179E-01 a 991 1 19 2 11 + 1.4079410869906028E-01 a 992 1 19 2 12 + 2.0346213728884930E-02 a 993 1 19 2 13 + -3.0855988482244601E-01 a 994 1 19 2 14 + -9.2695282167179469E-02 a 995 1 19 2 15 + 9.7672546172524868E-02 a 996 1 19 2 16 + 1.9625074751925839E-01 a 997 1 19 2 17 + 2.5785850378965669E-01 a 998 1 19 2 18 + 4.6896254317595643E-01 a 999 1 19 2 19 + 8.6586585609991329E-02 a 1000 1 19 2 20 + 6.7418087136181681E-01 a 1001 1 20 2 1 + 1.5715819858535160E-01 a 1002 1 20 2 2 + -6.8415283790322423E-01 a 1003 1 20 2 3 + 3.6647714803790937E-01 a 1004 1 20 2 4 + -1.0149632365426089E-01 a 1005 1 20 2 5 + 8.5017228909095074E-03 a 1006 1 20 2 6 + 4.8728702708298921E-01 a 1007 1 20 2 7 + 3.8617399809472713E-01 a 1008 1 20 2 8 + -2.7588586445389957E-01 a 1009 1 20 2 9 + -1.3530329409427660E-01 a 1010 1 20 2 10 + 2.4099884814107461E-02 a 1011 1 20 2 11 + -6.5605980051483115E-01 a 1012 1 20 2 12 + -4.4749879000436504E-02 a 1013 1 20 2 13 + 1.7663380324240502E-01 a 1014 1 20 2 14 + -6.2356623582645210E-01 a 1015 1 20 2 15 + -4.6397798555158803E-01 a 1016 1 20 2 16 + 4.2126912672063027E-01 a 1017 1 20 2 17 + 1.0354860674721484E+00 a 1018 1 20 2 18 + 5.2859216601296721E-01 a 1019 1 20 2 19 + 5.8781410599891326E-01 a 1020 1 20 2 20 + 3.3060128365635288E-01 b 1021 2 1 + -1.2729099053992294E+00 b 1022 2 2 + 1.3181459746529243E+00 b 1023 2 3 + 1.2050603529218828E+00 b 1024 2 4 + -7.6717576556781908E-01 b 1025 2 5 + -1.3474672198320135E+00 b 1026 2 6 + -1.6581198435071773E+00 b 1027 2 7 + 9.5868460328457994E-01 b 1028 2 8 + -2.9698617957384593E-01 b 1029 2 9 + -1.2527614262017726E+00 b 1030 2 10 + -9.0867891356445862E-01 b 1031 2 11 + 1.0953862073723821E+00 b 1032 2 12 + -5.5402030283328385E-01 b 1033 2 13 + 1.0890952682289552E+00 b 1034 2 14 + 1.3565990966136594E+00 b 1035 2 15 + -7.3757928686921947E-01 b 1036 2 16 + 5.7032190018502382E-01 b 1037 2 17 + 2.0538895492470493E-02 b 1038 2 18 + -2.3063643200962169E-01 b 1039 2 19 + -1.5063001204656326E+00 b 1040 2 20 + 3.4906246529942297E-01 a 1041 2 1 3 1 + -1.4279368876187495E+00 a 1042 2 2 3 1 + 6.8073216228571554E-01 a 1043 2 3 3 1 + -3.8381486454128433E-01 a 1044 2 4 3 1 + -1.1772131015088967E+00 a 1045 2 5 3 1 + -1.4161402894406134E+00 a 1046 2 6 3 1 + -1.3372880867827162E+00 a 1047 2 7 3 1 + 1.2241476665534994E+00 a 1048 2 8 3 1 + 8.2112494222110055E-01 a 1049 2 9 3 1 + -1.2623638565995414E+00 a 1050 2 10 3 1 + -4.2505548107411484E-01 a 1051 2 11 3 1 + 8.8626895753749602E-01 a 1052 2 12 3 1 + -1.3114571383935334E+00 a 1053 2 13 3 1 + 5.9860478962642416E-01 a 1054 2 14 3 1 + 1.4416717368628789E+00 a 1055 2 15 3 1 + 6.8009254493468196E-01 a 1056 2 16 3 1 + -1.0383816565845154E+00 a 1057 2 17 3 1 + -8.2520266339054060E-01 a 1058 2 18 3 1 + -1.0418560310928036E+00 a 1059 2 19 3 1 + -1.3573776013769443E+00 a 1060 2 20 3 1 + 1.6411007633358179E+00 b 1061 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/input.nn b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/input.nn new file mode 100644 index 0000000000..e5058beb29 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/input.nn @@ -0,0 +1,165 @@ +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +# These keywords are (almost) always required. +number_of_elements 2 # Number of elements. +elements O H # Specification of elements. +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +cutoff_type 2 # Cutoff type (optional argument: shift parameter alpha). +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 20 20 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR DATASET TOOLS +############################################################################### +# These keywords are used only by some tools handling data sets: +# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train. +#use_short_forces # Use forces. Disable - repeated below. +random_seed 2 # Random number generator seed. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +# These keywords are solely used for training with nnp-train. +epochs 100 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 1 # Training parallelization used (0 = Parallel (rank 0 update), 1 = Parallel (all update)). +jacobian_mode 2 # Jacobian computation mode (0 = Summation to single gradient, 1 = Per-task summed gradient, 2 = Full Jacobian). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +task_batch_size_energy 1 # Number of energy update candidates prepared per task for each update (0 = Entire training set). +task_batch_size_force 1 # Number of force update candidates prepared per task for each update (0 = Entire training set). +memorize_symfunc_results # Keep symmetry function results in memory. +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 2.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.0 # Fraction of energy updates per epoch. +short_force_fraction 0.05 # Fraction of force updates per epoch. +short_energy_error_threshold 0.8 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.0 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 0 # Write energy comparison every this many epochs. +write_trainforces 0 # Write force comparison every this many epochs. +write_weights_epoch 1 # Write weights every this many epochs. +write_neuronstats 0 # Write neuron statistics every this many epochs. +#write_trainlog # Write training log file. + +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). + +# Are these only for fading Kalman? +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 + + + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters + + +# +# radial +# + +# central_atom type neighbor_atom eta rshift funccutoff + +# H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# +# angular +# + +# central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/scaling.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/scaling.data new file mode 100644 index 0000000000..9cdf3cef02 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 2.8655329382224032E-01 3.6364355962665180E+00 2.2119784681576449E+00 3.8982164788326240E-01 + 1 2 3.5699082862581144E-01 2.0031124569208267E+00 1.2994521098968692E+00 1.9314919398540142E-01 + 1 3 2.4253583906212917E-01 2.6983010627072188E+00 1.6071345237783119E+00 2.8699477114001992E-01 + 1 4 3.3542904629093495E-01 1.5372546465126264E+00 9.9744101045215283E-01 1.4138420759839751E-01 + 1 5 1.8503709795923420E-01 1.5491787211705357E+00 8.9011559742158031E-01 1.6054085816870911E-01 + 1 6 2.8986050983056133E-01 9.5851457739199852E-01 6.4070535049617972E-01 7.7829435282249032E-02 + 1 7 1.2998738560021622E-01 8.1181447628465786E-01 4.5034968386667051E-01 7.9668681985816017E-02 + 1 8 2.3854599156072026E-01 5.8192272360200603E-01 4.2158764571359936E-01 4.0539426354468014E-02 + 1 9 2.2019401469736052E-01 4.9816927636901054E-01 3.6305272944627826E-01 3.1419040668321782E-02 + 1 10 1.7723908244726444E-01 1.0169045685317621E+00 5.3120597962909666E-01 9.6163510042361747E-02 + 1 11 1.5931165210644979E-01 3.9224005962648778E-01 2.7312983872261604E-01 2.0878706459596507E-02 + 1 12 1.0106474384096639E-01 6.8318193294241025E-01 2.9555524220090673E-01 5.2779720067392989E-02 + 1 13 7.4340659297091619E-02 3.2028897659649835E-01 1.9454657712167572E-01 2.2645835164129727E-02 + 1 14 2.7867297613902112E-02 4.8859027683498957E-01 1.5882253801165511E-01 3.7102407780210109E-02 + 1 15 6.0765964821426774E-03 2.6933341009926554E-01 8.7030393842343706E-02 2.3954982883266761E-02 + 1 16 8.6176614291566273E-04 3.2616869984647917E-01 5.8437222538056957E-02 3.2524425477896191E-02 + 1 17 2.3905486661473520E-08 3.7621880078986758E-02 1.7099399409671336E-02 5.6190834887742697E-03 + 1 18 5.7485161297593659E-05 5.6704347475877770E-02 2.0751242479452564E-02 7.2790207725133924E-03 + 1 19 3.7937631629716383E-06 4.4789516076805022E-02 1.6338823698107997E-02 5.6967712606260899E-03 + 1 20 2.4960312085019903E-02 2.7218197030245517E-01 1.3743696285440929E-01 2.8868015901657697E-02 + 1 21 2.2980773998953256E-03 4.9986220828384470E-02 1.6950824167726752E-02 5.4132966616364294E-03 + 1 22 2.0814361457387778E-07 1.7422614782322748E-02 5.8877295715452924E-03 2.3169759281881082E-03 + 1 23 2.3616425302076981E-02 1.4766564930840750E-01 7.8026009579545266E-02 1.4328402520229419E-02 + 1 24 9.3734209417262540E-06 1.2706009724968383E-02 3.8602266983488258E-03 1.5349222936123044E-03 + 1 25 6.7292482219397467E-04 1.3437347615997143E-02 3.5879997188162024E-03 1.0083099406231325E-03 + 1 26 8.9492218473814448E-03 4.7435519247870893E-02 2.4574480321592790E-02 3.7562620321718982E-03 + 1 27 2.9688834832940051E-04 1.0922315444849038E-02 2.4362779164791831E-03 7.5891040984896077E-04 + 2 1 7.1532528297088083E-01 4.0098976770174595E+00 2.5989042197937406E+00 3.8240252948890341E-01 + 2 2 5.6301628567420527E-02 1.6234842194053070E+00 9.3805754679203801E-01 1.8736449645837763E-01 + 2 3 6.5703695712707699E-01 3.0791315022675048E+00 1.9948820209043110E+00 2.7857971836047041E-01 + 2 4 3.1024606077905838E-02 1.1551308858105025E+00 6.4059931260962955E-01 1.3511922517043537E-01 + 2 5 5.8421509973169194E-01 1.9420240206857451E+00 1.2814107009923552E+00 1.5028032758627749E-01 + 2 6 8.7055091560538176E-03 5.7824321471805962E-01 2.9826715576421953E-01 6.8317345917310188E-02 + 2 7 4.9061923640751393E-01 1.1928444832852640E+00 8.4317529142720093E-01 7.3313958696515871E-02 + 2 8 1.4113901292375167E-03 2.2139468783209257E-01 1.0800688415169928E-01 2.7030088273230311E-02 + 2 9 4.9849874092941715E-01 9.8733752198909885E-01 7.2610545889255573E-01 5.0426765272667665E-02 + 2 10 6.2957062567264221E-03 9.5794186401597337E-01 4.6455014321576615E-01 1.1560059533210508E-01 + 2 11 3.6577588459988464E-01 7.7230200150326977E-01 5.4625967744523274E-01 3.4592870857207282E-02 + 2 12 8.7085544804932510E-04 6.5807276191584230E-01 3.0944891033609356E-01 8.5000814741669858E-02 + 2 13 1.8948992752075242E-01 5.7888624801215693E-01 3.8909315424335084E-01 3.4526650397123625E-02 + 2 14 1.5622199228642329E-05 4.9780490905368319E-01 1.6953376146057847E-01 6.2315791454946631E-02 + 2 15 3.3004285384528591E-02 4.0762166080748574E-01 1.7406078768468747E-01 3.4501395384273041E-02 + 2 16 1.0729012446445082E-10 2.7047079448224992E-01 4.4653384790197932E-02 3.1107465231072710E-02 + 2 17 1.0846205849416071E-05 3.9543401427987353E-02 1.5074459823996002E-02 4.7702333660869702E-03 + 2 18 7.4829063908554593E-11 2.5884908058550057E-03 6.5717634939948741E-04 3.2655127951477001E-04 + 2 19 3.6205850570885452E-03 4.3221294145342604E-01 1.8756542069538715E-01 5.3162621310716439E-02 + 2 20 3.8440097917265245E-07 3.6534575078121363E-02 9.8772821155134853E-03 5.2062500369707294E-03 + 2 21 2.6911400517410067E-03 6.4611970894949161E-02 2.9305443392707013E-02 6.1496063694629404E-03 + 2 22 1.2827584708500362E-03 1.7529487759454226E-01 6.8509716444031268E-02 2.2077211658804528E-02 + 2 23 1.5545977333502778E-02 9.9331349879191635E-02 4.7998454143224949E-02 8.6592611829801498E-03 + 2 24 1.5745634781781375E-05 1.9308534172604155E-02 6.0894070240362346E-03 2.3678290544763918E-03 + 2 25 8.5856663153437229E-11 1.3944217824039388E-03 2.2274994125481327E-04 1.8366900313163587E-04 + 2 26 9.1829498430736033E-03 1.1557634414039414E-01 4.6978379604047056E-02 1.2100545333930957E-02 + 2 27 1.7898602665033226E-04 8.1694699794021677E-02 3.2902418055540186E-02 9.9562973177386334E-03 + 2 28 7.4320386544780976E-10 3.9418035349310827E-03 6.3479370917995839E-04 5.2607016457668454E-04 + 2 29 6.3415719088815280E-03 3.9243185159612948E-02 1.6708820854971277E-02 2.8310386784519311E-03 + 2 30 2.8195782382410411E-03 3.2846540596866002E-02 1.1453659185437731E-02 2.6398096406068873E-03 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.001.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.001.data new file mode 100644 index 0000000000..2034ec299e --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.001.data @@ -0,0 +1,1017 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -2.8731723146454080E-01 a 1 0 1 1 1 + -1.0522990446035146E-02 a 2 0 1 1 2 + -9.7921604470111812E-01 a 3 0 1 1 3 + -1.1057448500924436E-01 a 4 0 1 1 4 + 2.3356847717367157E-01 a 5 0 1 1 5 + -3.3655428040308161E-01 a 6 0 1 1 6 + 2.7661273574156464E-01 a 7 0 1 1 7 + 5.6436053996948377E-01 a 8 0 1 1 8 + -5.5124926263010199E-01 a 9 0 1 1 9 + 1.0031900241655112E+00 a 10 0 1 1 10 + 8.2287928176217606E-01 a 11 0 1 1 11 + -6.4556899873586662E-02 a 12 0 1 1 12 + -1.3477441017976622E-03 a 13 0 1 1 13 + 2.9430992590954924E-01 a 14 0 1 1 14 + 6.8048993179365458E-01 a 15 0 1 1 15 + 4.3205050126019934E-01 a 16 0 1 1 16 + -9.2394299649485881E-02 a 17 0 1 1 17 + -4.9883175901435622E-01 a 18 0 1 1 18 + -6.0692238374359386E-02 a 19 0 1 1 19 + 1.1049375142977826E-01 a 20 0 1 1 20 + -7.3340316956244406E-02 a 21 0 2 1 1 + 3.7552320244151498E-02 a 22 0 2 1 2 + 1.2313225368969432E+00 a 23 0 2 1 3 + -2.3687907859631491E-01 a 24 0 2 1 4 + -8.8362936740327036E-01 a 25 0 2 1 5 + 1.7048465015289135E-01 a 26 0 2 1 6 + -3.7741860894659424E-01 a 27 0 2 1 7 + -2.2912337859421777E-01 a 28 0 2 1 8 + 6.1446800517809452E-01 a 29 0 2 1 9 + -1.7604193760204963E+00 a 30 0 2 1 10 + -6.4600923292155354E-01 a 31 0 2 1 11 + -4.4113901740918671E-02 a 32 0 2 1 12 + -2.8988494873397580E-01 a 33 0 2 1 13 + -9.1513386744484881E-01 a 34 0 2 1 14 + -5.9430183707523465E-01 a 35 0 2 1 15 + -5.6725316934164383E-01 a 36 0 2 1 16 + -9.4635742674820875E-02 a 37 0 2 1 17 + -9.4673230707566031E-02 a 38 0 2 1 18 + 3.1439809757537207E-01 a 39 0 2 1 19 + -2.8016758613042608E-01 a 40 0 2 1 20 + 4.9929480712584851E-01 a 41 0 3 1 1 + -2.1538823144932179E-01 a 42 0 3 1 2 + -7.9548836439546855E-02 a 43 0 3 1 3 + 3.7424392958084383E-02 a 44 0 3 1 4 + 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0 4 1 10 + -1.0918108086919537E-01 a 71 0 4 1 11 + -2.4082429911740011E-01 a 72 0 4 1 12 + 1.7012820723305494E-01 a 73 0 4 1 13 + 6.7343596467284017E-01 a 74 0 4 1 14 + 3.3611717707350708E-01 a 75 0 4 1 15 + -2.8198856926106665E-02 a 76 0 4 1 16 + -2.4276713930588081E-01 a 77 0 4 1 17 + 4.8742297419656533E-01 a 78 0 4 1 18 + -8.3112337078688175E-02 a 79 0 4 1 19 + -4.7698206932680165E-01 a 80 0 4 1 20 + 5.3998668713077946E-01 a 81 0 5 1 1 + 1.3599293624810410E-01 a 82 0 5 1 2 + 7.1701918008161683E-02 a 83 0 5 1 3 + -4.0102001924253439E-01 a 84 0 5 1 4 + 4.4538762265512954E-01 a 85 0 5 1 5 + -3.5081303323794777E-01 a 86 0 5 1 6 + 2.0149227401175990E-01 a 87 0 5 1 7 + -1.7348075513958017E-01 a 88 0 5 1 8 + 4.9072564782987732E-01 a 89 0 5 1 9 + -1.1278581492939876E-02 a 90 0 5 1 10 + -4.8981963019712604E-01 a 91 0 5 1 11 + 2.0284129502140043E-02 a 92 0 5 1 12 + 1.5620394213322325E-01 a 93 0 5 1 13 + -7.0061732556068013E-01 a 94 0 5 1 14 + 2.6142383973116474E-02 a 95 0 5 1 15 + -1.5498668646101896E-01 a 96 0 5 1 16 + 3.7821741070947951E-01 a 97 0 5 1 17 + -2.7222832517879136E-01 a 98 0 5 1 18 + -2.5023874552623637E-01 a 99 0 5 1 19 + 2.9647293020360038E-01 a 100 0 5 1 20 + -8.9553957143323690E-03 a 101 0 6 1 1 + -1.5792710236341645E-01 a 102 0 6 1 2 + 3.8397439516361626E-01 a 103 0 6 1 3 + 1.0088008561804971E+00 a 104 0 6 1 4 + 4.6452674929555182E-01 a 105 0 6 1 5 + -8.3265579784374030E-02 a 106 0 6 1 6 + 3.7143556543143913E-02 a 107 0 6 1 7 + -2.4854830204215986E-01 a 108 0 6 1 8 + -1.8026812395623225E-02 a 109 0 6 1 9 + 6.9238068305272316E-01 a 110 0 6 1 10 + 1.4327088492103143E-01 a 111 0 6 1 11 + 3.9984998689152235E-01 a 112 0 6 1 12 + -3.5033179869748887E-01 a 113 0 6 1 13 + 5.3370581065599720E-01 a 114 0 6 1 14 + 6.7574767410509037E-02 a 115 0 6 1 15 + 4.3572566888452802E-01 a 116 0 6 1 16 + -2.8053585295242273E-01 a 117 0 6 1 17 + 7.7719803241976793E-01 a 118 0 6 1 18 + -1.6852582286508030E-01 a 119 0 6 1 19 + -1.7759219926105192E-02 a 120 0 6 1 20 + 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1000 2 20 3 1 + 1.9439148724950586E+00 b 1001 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.008.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.008.data new file mode 100644 index 0000000000..9aa3a6d741 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.008.data @@ -0,0 +1,1077 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. 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-1.4934812983837994E-02 a 998 1 19 2 18 + 6.0684389206925549E-01 a 999 1 19 2 19 + 9.3720124776023117E-01 a 1000 1 19 2 20 + 3.0165453120918173E-01 a 1001 1 20 2 1 + 3.7929780939227448E-01 a 1002 1 20 2 2 + -2.6368038721729781E-01 a 1003 1 20 2 3 + -3.6834723152999786E-02 a 1004 1 20 2 4 + -3.1014374704520359E-01 a 1005 1 20 2 5 + 3.0126415008416813E-01 a 1006 1 20 2 6 + -4.8637929383130002E-01 a 1007 1 20 2 7 + 7.5026592722328617E-02 a 1008 1 20 2 8 + -6.1459096510710376E-01 a 1009 1 20 2 9 + 1.3317397555776758E+00 a 1010 1 20 2 10 + 4.1095602242195349E-02 a 1011 1 20 2 11 + -4.6062073431673017E-01 a 1012 1 20 2 12 + 8.9154759112446835E-01 a 1013 1 20 2 13 + -6.2416235196175181E-02 a 1014 1 20 2 14 + -2.5051926736616237E-01 a 1015 1 20 2 15 + 4.9089907853821108E-01 a 1016 1 20 2 16 + 3.3901639664693695E-01 a 1017 1 20 2 17 + -1.6044374740815207E-01 a 1018 1 20 2 18 + -1.7677365206715512E-01 a 1019 1 20 2 19 + -2.4426896698720008E-01 a 1020 1 20 2 20 + -1.2771137931570362E+00 b 1021 2 1 + 7.7148655571525360E-01 b 1022 2 2 + 6.0037708906321363E-01 b 1023 2 3 + -7.0340548731635244E-01 b 1024 2 4 + -1.0237615536188078E+00 b 1025 2 5 + 1.6245720296543562E+00 b 1026 2 6 + 5.3147114580555793E-02 b 1027 2 7 + 1.3094288345474447E+00 b 1028 2 8 + 1.1492517615503712E+00 b 1029 2 9 + 7.1569677686483812E-02 b 1030 2 10 + -3.0983085216479650E-01 b 1031 2 11 + 1.2259386987839376E+00 b 1032 2 12 + -4.9453561997102424E-01 b 1033 2 13 + 1.6096813251054478E+00 b 1034 2 14 + -2.0375615584719911E-02 b 1035 2 15 + 8.7064929840245009E-01 b 1036 2 16 + -6.2132039145559237E-01 b 1037 2 17 + -1.7054292248442515E+00 b 1038 2 18 + -2.3306339186148725E-01 b 1039 2 19 + -6.8074353286937173E-01 b 1040 2 20 + -1.0754218651970728E+00 a 1041 2 1 3 1 + 7.0343541547765354E-01 a 1042 2 2 3 1 + -2.4953621404142382E-01 a 1043 2 3 3 1 + 1.2902906233922560E+00 a 1044 2 4 3 1 + -1.1633774054156485E+00 a 1045 2 5 3 1 + 1.7335827706582669E+00 a 1046 2 6 3 1 + 4.2110396044430282E-01 a 1047 2 7 3 1 + 3.6724268716407377E-01 a 1048 2 8 3 1 + -2.3749513251055687E-01 a 1049 2 9 3 1 + 4.4012578553559167E-01 a 1050 2 10 3 1 + -6.4348494349482255E-01 a 1051 2 11 3 1 + 1.2439140988638269E+00 a 1052 2 12 3 1 + -9.5177926500074572E-01 a 1053 2 13 3 1 + 1.3518555815463835E+00 a 1054 2 14 3 1 + 1.5267249112627199E+00 a 1055 2 15 3 1 + -1.4841218071235968E-01 a 1056 2 16 3 1 + -9.2291793625856922E-01 a 1057 2 17 3 1 + -5.2535871777111420E-01 a 1058 2 18 3 1 + -6.6494295368601297E-01 a 1059 2 19 3 1 + -2.6068697573138150E-01 a 1060 2 20 3 1 + 2.3462567403000464E-01 b 1061 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/input.nn b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/input.nn new file mode 100644 index 0000000000..9c5c59de87 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/input.nn @@ -0,0 +1,165 @@ +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +# These keywords are (almost) always required. +number_of_elements 2 # Number of elements. +elements O H # Specification of elements. +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +cutoff_type 2 # Cutoff type (optional argument: shift parameter alpha). +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 20 20 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR DATASET TOOLS +############################################################################### +# These keywords are used only by some tools handling data sets: +# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train. +#use_short_forces # Use forces. Disable - repeated below. +random_seed 3 # Random number generator seed. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +# These keywords are solely used for training with nnp-train. +epochs 100 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 1 # Training parallelization used (0 = Parallel (rank 0 update), 1 = Parallel (all update)). +jacobian_mode 2 # Jacobian computation mode (0 = Summation to single gradient, 1 = Per-task summed gradient, 2 = Full Jacobian). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +task_batch_size_energy 1 # Number of energy update candidates prepared per task for each update (0 = Entire training set). +task_batch_size_force 1 # Number of force update candidates prepared per task for each update (0 = Entire training set). +memorize_symfunc_results # Keep symmetry function results in memory. +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 2.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.0 # Fraction of energy updates per epoch. +short_force_fraction 0.05 # Fraction of force updates per epoch. +short_energy_error_threshold 0.8 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.0 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 0 # Write energy comparison every this many epochs. +write_trainforces 0 # Write force comparison every this many epochs. +write_weights_epoch 1 # Write weights every this many epochs. +write_neuronstats 0 # Write neuron statistics every this many epochs. +#write_trainlog # Write training log file. + +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). + +# Are these only for fading Kalman? +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 + + + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters + + +# +# radial +# + +# central_atom type neighbor_atom eta rshift funccutoff + +# H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# +# angular +# + +# central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/scaling.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/scaling.data new file mode 100644 index 0000000000..94808e1711 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 2.8655329382224032E-01 3.6364355962665180E+00 2.2119784681576462E+00 3.8982164788324997E-01 + 1 2 3.5699082862581144E-01 2.0031124569208267E+00 1.2994521098968697E+00 1.9314919398539934E-01 + 1 3 2.4253583906212917E-01 2.6983010627072188E+00 1.6071345237783119E+00 2.8699477114001926E-01 + 1 4 3.3542904629093495E-01 1.5372546465126264E+00 9.9744101045215405E-01 1.4138420759838252E-01 + 1 5 1.8503709795923420E-01 1.5491787211705357E+00 8.9011559742158164E-01 1.6054085816870095E-01 + 1 6 2.8986050983056133E-01 9.5851457739199852E-01 6.4070535049617849E-01 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2.8310386784518526E-03 + 2 30 2.8195782382410411E-03 3.2846540596866002E-02 1.1453659185437722E-02 2.6398096406069342E-03 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.001.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.001.data new file mode 100644 index 0000000000..fb890a8799 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.001.data @@ -0,0 +1,1017 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -2.1879316248318592E-01 a 1 0 1 1 1 + 3.6792854545358517E-01 a 2 0 1 1 2 + 4.2358916635635790E-01 a 3 0 1 1 3 + -9.0668156053316451E-01 a 4 0 1 1 4 + -5.6112930379678516E-02 a 5 0 1 1 5 + -3.2582843756103003E-01 a 6 0 1 1 6 + 9.1258792166405658E-02 a 7 0 1 1 7 + -9.5948536843804288E-01 a 8 0 1 1 8 + -5.9035587692692426E-01 a 9 0 1 1 9 + 2.8057057110014583E-01 a 10 0 1 1 10 + -4.1044149778756234E-01 a 11 0 1 1 11 + 2.6555455018745105E-02 a 12 0 1 1 12 + -5.6433271288973097E-01 a 13 0 1 1 13 + 8.3520431861002539E-02 a 14 0 1 1 14 + 8.8621264686502485E-03 a 15 0 1 1 15 + 3.6515864155872763E-01 a 16 0 1 1 16 + 2.7377999198641778E-01 a 17 0 1 1 17 + 2.1072129814192248E-01 a 18 0 1 1 18 + 3.4892714124581677E-02 a 19 0 1 1 19 + 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-1.0232591712792534E+00 a 1000 2 20 3 1 + 1.8809356052901032E+00 b 1001 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.008.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.008.data new file mode 100644 index 0000000000..d95815b553 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.008.data @@ -0,0 +1,1077 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.0946230173445199E+00 a 1 0 1 1 1 + -1.9324164736560989E+00 a 2 0 1 1 2 + 7.8058488781916668E-01 a 3 0 1 1 3 + -2.9138518592068313E-01 a 4 0 1 1 4 + 1.4764801777075327E+00 a 5 0 1 1 5 + 9.5833937645526293E-02 a 6 0 1 1 6 + -2.9589738005400507E-01 a 7 0 1 1 7 + 1.1733792477820495E+00 a 8 0 1 1 8 + -6.1288353505316151E-01 a 9 0 1 1 9 + 9.0403970988751037E-01 a 10 0 1 1 10 + -4.3327719356917727E-01 a 11 0 1 1 11 + -3.1977753890787264E-01 a 12 0 1 1 12 + 7.1591064342789801E-01 a 13 0 1 1 13 + 4.7635876568580776E-01 a 14 0 1 1 14 + -9.9962160819830304E-01 a 15 0 1 1 15 + -4.7536618447551349E-01 a 16 0 1 1 16 + 4.3012939039920245E-01 a 17 0 1 1 17 + 3.7078547065441031E-01 a 18 0 1 1 18 + -1.2458081000508738E-01 a 19 0 1 1 19 + 2.3863762337876648E-01 a 20 0 1 1 20 + 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5.3963642458772032E-01 a 1048 2 8 3 1 + 3.9980657810836262E-01 a 1049 2 9 3 1 + 1.3562040936408313E+00 a 1050 2 10 3 1 + -4.0995518340478621E-01 a 1051 2 11 3 1 + -1.7254483091957975E+00 a 1052 2 12 3 1 + 7.8046484622421830E-01 a 1053 2 13 3 1 + -8.7363592350670138E-01 a 1054 2 14 3 1 + -1.2661598989709003E-01 a 1055 2 15 3 1 + 1.4202566526667935E-02 a 1056 2 16 3 1 + -4.9492413661269957E-01 a 1057 2 17 3 1 + -1.2787937872722785E+00 a 1058 2 18 3 1 + 2.2279247195348359E-01 a 1059 2 19 3 1 + 3.2380258033620485E-01 a 1060 2 20 3 1 + 2.4059343251177062E-01 b 1061 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/input.nn b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/input.nn new file mode 100644 index 0000000000..501557191c --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/input.nn @@ -0,0 +1,165 @@ +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +# These keywords are (almost) always required. +number_of_elements 2 # Number of elements. +elements O H # Specification of elements. +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +cutoff_type 2 # Cutoff type (optional argument: shift parameter alpha). +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 20 20 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR DATASET TOOLS +############################################################################### +# These keywords are used only by some tools handling data sets: +# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train. +#use_short_forces # Use forces. Disable - repeated below. +random_seed 4 # Random number generator seed. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +# These keywords are solely used for training with nnp-train. +epochs 100 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 1 # Training parallelization used (0 = Parallel (rank 0 update), 1 = Parallel (all update)). +jacobian_mode 2 # Jacobian computation mode (0 = Summation to single gradient, 1 = Per-task summed gradient, 2 = Full Jacobian). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +task_batch_size_energy 1 # Number of energy update candidates prepared per task for each update (0 = Entire training set). +task_batch_size_force 1 # Number of force update candidates prepared per task for each update (0 = Entire training set). +memorize_symfunc_results # Keep symmetry function results in memory. +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 2.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.0 # Fraction of energy updates per epoch. +short_force_fraction 0.05 # Fraction of force updates per epoch. +short_energy_error_threshold 0.8 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.0 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 0 # Write energy comparison every this many epochs. +write_trainforces 0 # Write force comparison every this many epochs. +write_weights_epoch 1 # Write weights every this many epochs. +write_neuronstats 0 # Write neuron statistics every this many epochs. +#write_trainlog # Write training log file. + +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). + +# Are these only for fading Kalman? +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 + + + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters + + +# +# radial +# + +# central_atom type neighbor_atom eta rshift funccutoff + +# H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# +# angular +# + +# central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/scaling.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/scaling.data new file mode 100644 index 0000000000..26e097e308 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 2.8655329382224032E-01 3.6364355962665180E+00 2.2119784681576444E+00 3.8982164788326135E-01 + 1 2 3.5699082862581144E-01 2.0031124569208267E+00 1.2994521098968683E+00 1.9314919398540875E-01 + 1 3 2.4253583906212917E-01 2.6983010627072188E+00 1.6071345237783112E+00 2.8699477114002486E-01 + 1 4 3.3542904629093495E-01 1.5372546465126264E+00 9.9744101045215361E-01 1.4138420759838610E-01 + 1 5 1.8503709795923420E-01 1.5491787211705357E+00 8.9011559742158097E-01 1.6054085816870473E-01 + 1 6 2.8986050983056133E-01 9.5851457739199852E-01 6.4070535049617849E-01 7.7829435282260065E-02 + 1 7 1.2998738560021622E-01 8.1181447628465786E-01 4.5034968386667046E-01 7.9668681985816184E-02 + 1 8 2.3854599156072026E-01 5.8192272360200603E-01 4.2158764571359925E-01 4.0539426354468631E-02 + 1 9 2.2019401469736052E-01 4.9816927636901054E-01 3.6305272944627814E-01 3.1419040668322989E-02 + 1 10 1.7723908244726444E-01 1.0169045685317621E+00 5.3120597962909655E-01 9.6163510042364370E-02 + 1 11 1.5931165210644979E-01 3.9224005962648778E-01 2.7312983872261637E-01 2.0878706459593183E-02 + 1 12 1.0106474384096639E-01 6.8318193294241025E-01 2.9555524220090662E-01 5.2779720067391796E-02 + 1 13 7.4340659297091619E-02 3.2028897659649835E-01 1.9454657712167561E-01 2.2645835164130979E-02 + 1 14 2.7867297613902112E-02 4.8859027683498957E-01 1.5882253801165500E-01 3.7102407780210275E-02 + 1 15 6.0765964821426774E-03 2.6933341009926554E-01 8.7030393842343623E-02 2.3954982883266990E-02 + 1 16 8.6176614291566273E-04 3.2616869984647917E-01 5.8437222538056957E-02 3.2524425477896149E-02 + 1 17 2.3905486661473520E-08 3.7621880078986758E-02 1.7099399409671350E-02 5.6190834887742082E-03 + 1 18 5.7485161297593659E-05 5.6704347475877770E-02 2.0751242479452547E-02 7.2790207725134974E-03 + 1 19 3.7937631629716383E-06 4.4789516076805022E-02 1.6338823698108001E-02 5.6967712606261246E-03 + 1 20 2.4960312085019903E-02 2.7218197030245517E-01 1.3743696285440932E-01 2.8868015901657423E-02 + 1 21 2.2980773998953256E-03 4.9986220828384470E-02 1.6950824167726756E-02 5.4132966616364520E-03 + 1 22 2.0814361457387778E-07 1.7422614782322748E-02 5.8877295715452881E-03 2.3169759281881212E-03 + 1 23 2.3616425302076981E-02 1.4766564930840750E-01 7.8026009579545183E-02 1.4328402520229665E-02 + 1 24 9.3734209417262540E-06 1.2706009724968383E-02 3.8602266983488289E-03 1.5349222936122963E-03 + 1 25 6.7292482219397467E-04 1.3437347615997143E-02 3.5879997188162024E-03 1.0083099406231202E-03 + 1 26 8.9492218473814448E-03 4.7435519247870893E-02 2.4574480321592818E-02 3.7562620321717013E-03 + 1 27 2.9688834832940051E-04 1.0922315444849038E-02 2.4362779164791822E-03 7.5891040984896532E-04 + 2 1 7.1532528297088083E-01 4.0098976770174595E+00 2.5989042197937384E+00 3.8240252948892556E-01 + 2 2 5.6301628567420527E-02 1.6234842194053070E+00 9.3805754679203801E-01 1.8736449645837763E-01 + 2 3 6.5703695712707699E-01 3.0791315022675048E+00 1.9948820209043097E+00 2.7857971836047618E-01 + 2 4 3.1024606077905838E-02 1.1551308858105025E+00 6.4059931260962943E-01 1.3511922517043592E-01 + 2 5 5.8421509973169194E-01 1.9420240206857451E+00 1.2814107009923554E+00 1.5028032758627749E-01 + 2 6 8.7055091560538176E-03 5.7824321471805962E-01 2.9826715576421947E-01 6.8317345917310188E-02 + 2 7 4.9061923640751393E-01 1.1928444832852640E+00 8.4317529142720071E-01 7.3313958696520687E-02 + 2 8 1.4113901292375167E-03 2.2139468783209257E-01 1.0800688415169926E-01 2.7030088273230279E-02 + 2 9 4.9849874092941715E-01 9.8733752198909885E-01 7.2610545889255607E-01 5.0426765272669670E-02 + 2 10 6.2957062567264221E-03 9.5794186401597337E-01 4.6455014321576626E-01 1.1560059533210355E-01 + 2 11 3.6577588459988464E-01 7.7230200150326977E-01 5.4625967744523185E-01 3.4592870857218225E-02 + 2 12 8.7085544804932510E-04 6.5807276191584230E-01 3.0944891033609356E-01 8.5000814741669858E-02 + 2 13 1.8948992752075242E-01 5.7888624801215693E-01 3.8909315424335084E-01 3.4526650397122896E-02 + 2 14 1.5622199228642329E-05 4.9780490905368319E-01 1.6953376146057872E-01 6.2315791454946021E-02 + 2 15 3.3004285384528591E-02 4.0762166080748574E-01 1.7406078768468741E-01 3.4501395384273680E-02 + 2 16 1.0729012446445082E-10 2.7047079448224992E-01 4.4653384790197946E-02 3.1107465231072658E-02 + 2 17 1.0846205849416071E-05 3.9543401427987353E-02 1.5074459823996007E-02 4.7702333660869494E-03 + 2 18 7.4829063908554593E-11 2.5884908058550057E-03 6.5717634939948719E-04 3.2655127951476974E-04 + 2 19 3.6205850570885452E-03 4.3221294145342604E-01 1.8756542069538712E-01 5.3162621310716675E-02 + 2 20 3.8440097917265245E-07 3.6534575078121363E-02 9.8772821155134732E-03 5.2062500369707606E-03 + 2 21 2.6911400517410067E-03 6.4611970894949161E-02 2.9305443392707024E-02 6.1496063694628997E-03 + 2 22 1.2827584708500362E-03 1.7529487759454226E-01 6.8509716444031296E-02 2.2077211658804295E-02 + 2 23 1.5545977333502778E-02 9.9331349879191635E-02 4.7998454143224942E-02 8.6592611829802175E-03 + 2 24 1.5745634781781375E-05 1.9308534172604155E-02 6.0894070240362337E-03 2.3678290544763931E-03 + 2 25 8.5856663153437229E-11 1.3944217824039388E-03 2.2274994125481311E-04 1.8366900313163587E-04 + 2 26 9.1829498430736033E-03 1.1557634414039414E-01 4.6978379604047091E-02 1.2100545333930811E-02 + 2 27 1.7898602665033226E-04 8.1694699794021677E-02 3.2902418055540207E-02 9.9562973177386039E-03 + 2 28 7.4320386544780976E-10 3.9418035349310827E-03 6.3479370917995839E-04 5.2607016457668432E-04 + 2 29 6.3415719088815280E-03 3.9243185159612948E-02 1.6708820854971287E-02 2.8310386784518265E-03 + 2 30 2.8195782382410411E-03 3.2846540596866002E-02 1.1453659185437722E-02 2.6398096406069433E-03 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.001.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.001.data new file mode 100644 index 0000000000..cffdbcad4f --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.001.data @@ -0,0 +1,1017 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 2.7502994153200883E-01 a 1 0 1 1 1 + -3.0401068281940713E-01 a 2 0 1 1 2 + -6.0371173371977727E-01 a 3 0 1 1 3 + -7.4229704095505666E-02 a 4 0 1 1 4 + 8.1114532764409372E-02 a 5 0 1 1 5 + -3.9257272896931017E-01 a 6 0 1 1 6 + -1.0919650205285280E-02 a 7 0 1 1 7 + -5.5808176892682559E-01 a 8 0 1 1 8 + -6.9306958807405894E-02 a 9 0 1 1 9 + 9.5066594823883110E-01 a 10 0 1 1 10 + 4.6715933167107415E-01 a 11 0 1 1 11 + 3.0026515324918440E-01 a 12 0 1 1 12 + -1.0758515828189212E+00 a 13 0 1 1 13 + -1.0181859886345574E+00 a 14 0 1 1 14 + 1.7027179599332007E-01 a 15 0 1 1 15 + 3.1136687880668177E-02 a 16 0 1 1 16 + 5.3305900541053730E-01 a 17 0 1 1 17 + -1.7878809567708437E-01 a 18 0 1 1 18 + 3.3188979474440555E-01 a 19 0 1 1 19 + -1.1256627911359529E+00 a 20 0 1 1 20 + 2.4613256246378068E-01 a 21 0 2 1 1 + -1.0015108979083445E-01 a 22 0 2 1 2 + 2.0344292612014838E+00 a 23 0 2 1 3 + 1.2733195081509519E-01 a 24 0 2 1 4 + -5.6788464753381473E-01 a 25 0 2 1 5 + -2.2423801713881728E-02 a 26 0 2 1 6 + -3.2771261408810942E-01 a 27 0 2 1 7 + 5.4660017479570233E-01 a 28 0 2 1 8 + -1.2282041418605479E-01 a 29 0 2 1 9 + -5.4766741918675377E-01 a 30 0 2 1 10 + -4.2678665102849805E-01 a 31 0 2 1 11 + -6.0021872541834576E-01 a 32 0 2 1 12 + 1.0565985556503934E+00 a 33 0 2 1 13 + 8.9697901997232021E-01 a 34 0 2 1 14 + 1.4872739937208808E-02 a 35 0 2 1 15 + 4.4991706147652973E-02 a 36 0 2 1 16 + -5.6315952067888309E-01 a 37 0 2 1 17 + 5.4565082310347797E-02 a 38 0 2 1 18 + 2.5894956776225619E-01 a 39 0 2 1 19 + 1.3781883718112560E+00 a 40 0 2 1 20 + -2.4929999648287285E-01 a 41 0 3 1 1 + 8.0243602634214969E-02 a 42 0 3 1 2 + -6.3912201677553815E-01 a 43 0 3 1 3 + -9.9320510045967189E-02 a 44 0 3 1 4 + -2.2738439493891391E-01 a 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-2.1303247122868134E+00 a 1000 2 20 3 1 + 1.1627883831943548E+00 b 1001 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.008.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.008.data new file mode 100644 index 0000000000..eae638c791 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.008.data @@ -0,0 +1,1077 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 5.2306304279007487E-01 a 1 0 1 1 1 + -6.0690006865966506E-01 a 2 0 1 1 2 + -9.0625687941932342E-01 a 3 0 1 1 3 + 4.3625889621433456E-01 a 4 0 1 1 4 + -4.4516270632299154E-01 a 5 0 1 1 5 + -8.3005148637366122E-01 a 6 0 1 1 6 + -4.1845666780388563E-01 a 7 0 1 1 7 + -3.5422672400861038E-01 a 8 0 1 1 8 + -3.6710891499120346E-01 a 9 0 1 1 9 + -7.2123447437542620E-01 a 10 0 1 1 10 + -7.2929856568847073E-01 a 11 0 1 1 11 + -8.9651587555775702E-01 a 12 0 1 1 12 + 2.7943261040864659E-01 a 13 0 1 1 13 + -2.2997121442735624E+00 a 14 0 1 1 14 + -1.2191868749721760E-01 a 15 0 1 1 15 + 1.9417493037647762E-01 a 16 0 1 1 16 + 2.8123996993277511E-01 a 17 0 1 1 17 + -3.5337343783897140E-01 a 18 0 1 1 18 + 3.7037144395595856E-02 a 19 0 1 1 19 + 3.4783563199165579E-01 a 20 0 1 1 20 + 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-5.3862597697259179E-02 a 903 1 15 2 3 + -2.0519555048651753E-01 a 904 1 15 2 4 + 6.8217499383296465E-01 a 905 1 15 2 5 + 2.1153494324731739E-01 a 906 1 15 2 6 + 3.5476382783297444E-01 a 907 1 15 2 7 + -2.7425717917489445E-01 a 908 1 15 2 8 + -2.6991275388079755E-01 a 909 1 15 2 9 + -4.8181184385466275E-01 a 910 1 15 2 10 + -6.5849141776081499E-01 a 911 1 15 2 11 + 4.7385962878399490E-01 a 912 1 15 2 12 + 4.3068211499060999E-01 a 913 1 15 2 13 + -2.6042156562658686E-01 a 914 1 15 2 14 + -5.3810891866547317E-01 a 915 1 15 2 15 + 1.3552135642511545E-01 a 916 1 15 2 16 + -2.2280688497896814E-02 a 917 1 15 2 17 + -2.4119902833800777E-01 a 918 1 15 2 18 + 3.6518616180600855E-01 a 919 1 15 2 19 + -5.2692581350360013E-01 a 920 1 15 2 20 + -5.1216322783551993E-01 a 921 1 16 2 1 + 4.7579090721717976E-01 a 922 1 16 2 2 + 3.9195250264699683E-01 a 923 1 16 2 3 + 1.4787224166764645E-01 a 924 1 16 2 4 + -3.7263958453773610E-01 a 925 1 16 2 5 + 5.8382967271394970E-01 a 926 1 16 2 6 + 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2.2373631128014795E-01 a 951 1 17 2 11 + -5.3193077062676242E-01 a 952 1 17 2 12 + 3.7879968987784940E-01 a 953 1 17 2 13 + 2.9103839768207418E-01 a 954 1 17 2 14 + 8.0096204052060041E-02 a 955 1 17 2 15 + -2.9368899187133418E-01 a 956 1 17 2 16 + 1.2346000669324380E+00 a 957 1 17 2 17 + 1.5118102236180253E-01 a 958 1 17 2 18 + -1.7124847774870669E-01 a 959 1 17 2 19 + -6.7782705042841104E-03 a 960 1 17 2 20 + -1.9874379581084362E-01 a 961 1 18 2 1 + 2.8591309652207963E-01 a 962 1 18 2 2 + -2.0740008862375026E-01 a 963 1 18 2 3 + -1.9591565940663092E-01 a 964 1 18 2 4 + -2.9597352292655010E-01 a 965 1 18 2 5 + -3.5984471200647161E-01 a 966 1 18 2 6 + 6.4151299924296390E-01 a 967 1 18 2 7 + -2.2035990435773098E-03 a 968 1 18 2 8 + 2.7652540445355345E-01 a 969 1 18 2 9 + 3.3974993149741839E-01 a 970 1 18 2 10 + 1.6459729887523833E-01 a 971 1 18 2 11 + 2.0275161842959843E-01 a 972 1 18 2 12 + -4.4542372551257377E-02 a 973 1 18 2 13 + -3.7437189649017699E-01 a 974 1 18 2 14 + 1.8915219412877227E-01 a 975 1 18 2 15 + -2.3600258067477184E-01 a 976 1 18 2 16 + 5.5161752911167172E-01 a 977 1 18 2 17 + -5.6644766015817349E-01 a 978 1 18 2 18 + 7.6810355440397793E-01 a 979 1 18 2 19 + 2.0553989034851793E-02 a 980 1 18 2 20 + -9.6590804162679700E-01 a 981 1 19 2 1 + -1.6284677349464807E-01 a 982 1 19 2 2 + -4.7173251874144706E-01 a 983 1 19 2 3 + -9.7454732991584553E-02 a 984 1 19 2 4 + 1.0312388267358512E-01 a 985 1 19 2 5 + 1.9332126974413943E-01 a 986 1 19 2 6 + 3.0034694144568141E-01 a 987 1 19 2 7 + 3.9209134757045250E-01 a 988 1 19 2 8 + -5.4651147523132482E-01 a 989 1 19 2 9 + -7.2264511711284729E-01 a 990 1 19 2 10 + -5.6264263165211670E-01 a 991 1 19 2 11 + -4.4535700982292620E-01 a 992 1 19 2 12 + 3.2072128290880864E-01 a 993 1 19 2 13 + 5.8650750693200874E-04 a 994 1 19 2 14 + -1.7723029456538342E-01 a 995 1 19 2 15 + -6.5938461769698686E-01 a 996 1 19 2 16 + -6.5083300810734601E-01 a 997 1 19 2 17 + 1.3972765934449538E-01 a 998 1 19 2 18 + 3.2238421344618023E-01 a 999 1 19 2 19 + 5.1968640171156244E-01 a 1000 1 19 2 20 + 3.4765821218220572E-01 a 1001 1 20 2 1 + -1.0192706437357886E-01 a 1002 1 20 2 2 + -8.7177826506245037E-01 a 1003 1 20 2 3 + 5.3417022818665116E-01 a 1004 1 20 2 4 + 7.7967999419645481E-02 a 1005 1 20 2 5 + -4.2021512573238717E-01 a 1006 1 20 2 6 + -2.4650052373202205E-01 a 1007 1 20 2 7 + -3.6527241505248037E-01 a 1008 1 20 2 8 + 8.6068308486147160E-01 a 1009 1 20 2 9 + -3.2235709388108644E-02 a 1010 1 20 2 10 + -1.1881830116440423E-01 a 1011 1 20 2 11 + 9.1049842588393493E-02 a 1012 1 20 2 12 + 5.2134258611478634E-01 a 1013 1 20 2 13 + -4.0252438540758662E-01 a 1014 1 20 2 14 + 4.1307720351437904E-01 a 1015 1 20 2 15 + 4.5835471716572124E-01 a 1016 1 20 2 16 + -2.1887190150454896E-02 a 1017 1 20 2 17 + 2.0993609179662420E-01 a 1018 1 20 2 18 + 7.8330880893859345E-01 a 1019 1 20 2 19 + 5.5625451889471866E-01 a 1020 1 20 2 20 + -8.4427445187704031E-01 b 1021 2 1 + -1.1344375042351806E-01 b 1022 2 2 + 1.1831168178446030E+00 b 1023 2 3 + 4.3220379709414347E-01 b 1024 2 4 + 4.7174241409938616E-01 b 1025 2 5 + 8.1932357446604043E-01 b 1026 2 6 + 9.8334406828061693E-01 b 1027 2 7 + 5.6802483425918071E-01 b 1028 2 8 + 3.9059678995382485E-01 b 1029 2 9 + -8.0169527304893695E-01 b 1030 2 10 + -4.1214896359821512E-01 b 1031 2 11 + -4.4347862929112730E-01 b 1032 2 12 + -6.2670123944747946E-01 b 1033 2 13 + 1.6901507431251945E+00 b 1034 2 14 + -1.4969498693455983E+00 b 1035 2 15 + 4.4064133291766555E-01 b 1036 2 16 + 6.8760489067612085E-01 b 1037 2 17 + -9.4556497754886792E-01 b 1038 2 18 + 4.0298654138313578E-01 b 1039 2 19 + -1.1136965220348447E+00 b 1040 2 20 + -7.0121891750624021E-01 a 1041 2 1 3 1 + -6.9936817349576436E-02 a 1042 2 2 3 1 + -6.5472990167255996E-01 a 1043 2 3 3 1 + 7.7847840767322728E-03 a 1044 2 4 3 1 + -1.4347764950137090E-01 a 1045 2 5 3 1 + 8.1257182626834479E-01 a 1046 2 6 3 1 + -1.4003520212920409E-01 a 1047 2 7 3 1 + 9.6888019858654986E-02 a 1048 2 8 3 1 + -3.2349004213958688E-01 a 1049 2 9 3 1 + -1.2458127059526285E+00 a 1050 2 10 3 1 + -9.8278775572155685E-01 a 1051 2 11 3 1 + -6.8794635551208283E-01 a 1052 2 12 3 1 + -1.1618048095587599E+00 a 1053 2 13 3 1 + 1.0274989023977164E+00 a 1054 2 14 3 1 + -9.1895807710481103E-01 a 1055 2 15 3 1 + -1.2341989341110373E+00 a 1056 2 16 3 1 + -1.3527886383945413E+00 a 1057 2 17 3 1 + -7.8891138941118377E-01 a 1058 2 18 3 1 + -5.7292635550737506E-02 a 1059 2 19 3 1 + 7.0524967674509817E-02 a 1060 2 20 3 1 + 1.0844667837998985E+00 b 1061 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/input.nn b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/input.nn new file mode 100644 index 0000000000..ef70c0abd9 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/input.nn @@ -0,0 +1,165 @@ +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +# These keywords are (almost) always required. +number_of_elements 2 # Number of elements. +elements O H # Specification of elements. +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +cutoff_type 2 # Cutoff type (optional argument: shift parameter alpha). +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 20 20 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR DATASET TOOLS +############################################################################### +# These keywords are used only by some tools handling data sets: +# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train. +#use_short_forces # Use forces. Disable - repeated below. +random_seed 5 # Random number generator seed. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +# These keywords are solely used for training with nnp-train. +epochs 100 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 1 # Training parallelization used (0 = Parallel (rank 0 update), 1 = Parallel (all update)). +jacobian_mode 2 # Jacobian computation mode (0 = Summation to single gradient, 1 = Per-task summed gradient, 2 = Full Jacobian). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +task_batch_size_energy 1 # Number of energy update candidates prepared per task for each update (0 = Entire training set). +task_batch_size_force 1 # Number of force update candidates prepared per task for each update (0 = Entire training set). +memorize_symfunc_results # Keep symmetry function results in memory. +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 2.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.0 # Fraction of energy updates per epoch. +short_force_fraction 0.05 # Fraction of force updates per epoch. +short_energy_error_threshold 0.8 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.0 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 0 # Write energy comparison every this many epochs. +write_trainforces 0 # Write force comparison every this many epochs. +write_weights_epoch 1 # Write weights every this many epochs. +write_neuronstats 0 # Write neuron statistics every this many epochs. +#write_trainlog # Write training log file. + +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). + +# Are these only for fading Kalman? +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 + + + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters + + +# +# radial +# + +# central_atom type neighbor_atom eta rshift funccutoff + +# H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# +# angular +# + +# central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/scaling.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/scaling.data new file mode 100644 index 0000000000..bd43b345ff --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 2.8655329382224032E-01 3.6364355962665180E+00 2.2119784681576471E+00 3.8982164788324480E-01 + 1 2 3.5699082862581144E-01 2.0031124569208267E+00 1.2994521098968692E+00 1.9314919398540248E-01 + 1 3 2.4253583906212917E-01 2.6983010627072188E+00 1.6071345237783112E+00 2.8699477114002486E-01 + 1 4 3.3542904629093495E-01 1.5372546465126264E+00 9.9744101045215361E-01 1.4138420759838821E-01 + 1 5 1.8503709795923420E-01 1.5491787211705357E+00 8.9011559742158108E-01 1.6054085816870503E-01 + 1 6 2.8986050983056133E-01 9.5851457739199852E-01 6.4070535049617905E-01 7.7829435282256818E-02 + 1 7 1.2998738560021622E-01 8.1181447628465786E-01 4.5034968386666990E-01 7.9668681985818710E-02 + 1 8 2.3854599156072026E-01 5.8192272360200603E-01 4.2158764571359886E-01 4.0539426354471435E-02 + 1 9 2.2019401469736052E-01 4.9816927636901054E-01 3.6305272944627787E-01 3.1419040668328617E-02 + 1 10 1.7723908244726444E-01 1.0169045685317621E+00 5.3120597962909644E-01 9.6163510042363842E-02 + 1 11 1.5931165210644979E-01 3.9224005962648778E-01 2.7312983872261626E-01 2.0878706459592580E-02 + 1 12 1.0106474384096639E-01 6.8318193294241025E-01 2.9555524220090690E-01 5.2779720067391560E-02 + 1 13 7.4340659297091619E-02 3.2028897659649835E-01 1.9454657712167570E-01 2.2645835164130143E-02 + 1 14 2.7867297613902112E-02 4.8859027683498957E-01 1.5882253801165480E-01 3.7102407780211254E-02 + 1 15 6.0765964821426774E-03 2.6933341009926554E-01 8.7030393842343678E-02 2.3954982883266630E-02 + 1 16 8.6176614291566273E-04 3.2616869984647917E-01 5.8437222538056971E-02 3.2524425477895975E-02 + 1 17 2.3905486661473520E-08 3.7621880078986758E-02 1.7099399409671336E-02 5.6190834887742394E-03 + 1 18 5.7485161297593659E-05 5.6704347475877770E-02 2.0751242479452554E-02 7.2790207725134878E-03 + 1 19 3.7937631629716383E-06 4.4789516076805022E-02 1.6338823698108015E-02 5.6967712606260336E-03 + 1 20 2.4960312085019903E-02 2.7218197030245517E-01 1.3743696285440926E-01 2.8868015901657586E-02 + 1 21 2.2980773998953256E-03 4.9986220828384470E-02 1.6950824167726756E-02 5.4132966616364337E-03 + 1 22 2.0814361457387778E-07 1.7422614782322748E-02 5.8877295715452889E-03 2.3169759281881051E-03 + 1 23 2.3616425302076981E-02 1.4766564930840750E-01 7.8026009579545183E-02 1.4328402520229721E-02 + 1 24 9.3734209417262540E-06 1.2706009724968383E-02 3.8602266983488276E-03 1.5349222936122972E-03 + 1 25 6.7292482219397467E-04 1.3437347615997143E-02 3.5879997188162072E-03 1.0083099406231111E-03 + 1 26 8.9492218473814448E-03 4.7435519247870893E-02 2.4574480321592818E-02 3.7562620321716488E-03 + 1 27 2.9688834832940051E-04 1.0922315444849038E-02 2.4362779164791831E-03 7.5891040984896532E-04 + 2 1 7.1532528297088083E-01 4.0098976770174595E+00 2.5989042197937402E+00 3.8240252948889814E-01 + 2 2 5.6301628567420527E-02 1.6234842194053070E+00 9.3805754679203801E-01 1.8736449645837763E-01 + 2 3 6.5703695712707699E-01 3.0791315022675048E+00 1.9948820209043094E+00 2.7857971836048201E-01 + 2 4 3.1024606077905838E-02 1.1551308858105025E+00 6.4059931260962955E-01 1.3511922517043518E-01 + 2 5 5.8421509973169194E-01 1.9420240206857451E+00 1.2814107009923545E+00 1.5028032758628354E-01 + 2 6 8.7055091560538176E-03 5.7824321471805962E-01 2.9826715576421958E-01 6.8317345917309730E-02 + 2 7 4.9061923640751393E-01 1.1928444832852640E+00 8.4317529142720049E-01 7.3313958696523449E-02 + 2 8 1.4113901292375167E-03 2.2139468783209257E-01 1.0800688415169922E-01 2.7030088273230602E-02 + 2 9 4.9849874092941715E-01 9.8733752198909885E-01 7.2610545889255640E-01 5.0426765272669670E-02 + 2 10 6.2957062567264221E-03 9.5794186401597337E-01 4.6455014321576571E-01 1.1560059533210595E-01 + 2 11 3.6577588459988464E-01 7.7230200150326977E-01 5.4625967744523252E-01 3.4592870857210925E-02 + 2 12 8.7085544804932510E-04 6.5807276191584230E-01 3.0944891033609345E-01 8.5000814741670302E-02 + 2 13 1.8948992752075242E-01 5.7888624801215693E-01 3.8909315424335084E-01 3.4526650397123625E-02 + 2 14 1.5622199228642329E-05 4.9780490905368319E-01 1.6953376146057861E-01 6.2315791454946375E-02 + 2 15 3.3004285384528591E-02 4.0762166080748574E-01 1.7406078768468755E-01 3.4501395384272583E-02 + 2 16 1.0729012446445082E-10 2.7047079448224992E-01 4.4653384790197932E-02 3.1107465231072703E-02 + 2 17 1.0846205849416071E-05 3.9543401427987353E-02 1.5074459823996002E-02 4.7702333660869702E-03 + 2 18 7.4829063908554593E-11 2.5884908058550057E-03 6.5717634939948741E-04 3.2655127951476974E-04 + 2 19 3.6205850570885452E-03 4.3221294145342604E-01 1.8756542069538723E-01 5.3162621310716321E-02 + 2 20 3.8440097917265245E-07 3.6534575078121363E-02 9.8772821155134784E-03 5.2062500369707320E-03 + 2 21 2.6911400517410067E-03 6.4611970894949161E-02 2.9305443392707013E-02 6.1496063694628919E-03 + 2 22 1.2827584708500362E-03 1.7529487759454226E-01 6.8509716444031324E-02 2.2077211658804261E-02 + 2 23 1.5545977333502778E-02 9.9331349879191635E-02 4.7998454143224914E-02 8.6592611829803771E-03 + 2 24 1.5745634781781375E-05 1.9308534172604155E-02 6.0894070240362372E-03 2.3678290544763853E-03 + 2 25 8.5856663153437229E-11 1.3944217824039388E-03 2.2274994125481308E-04 1.8366900313163600E-04 + 2 26 9.1829498430736033E-03 1.1557634414039414E-01 4.6978379604047091E-02 1.2100545333930811E-02 + 2 27 1.7898602665033226E-04 8.1694699794021677E-02 3.2902418055540193E-02 9.9562973177386629E-03 + 2 28 7.4320386544780976E-10 3.9418035349310827E-03 6.3479370917995882E-04 5.2607016457668454E-04 + 2 29 6.3415719088815280E-03 3.9243185159612948E-02 1.6708820854971294E-02 2.8310386784518439E-03 + 2 30 2.8195782382410411E-03 3.2846540596866002E-02 1.1453659185437729E-02 2.6398096406069107E-03 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.001.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.001.data new file mode 100644 index 0000000000..bd0548e3cf --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.001.data @@ -0,0 +1,1017 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -1.3038140739910720E-01 a 1 0 1 1 1 + 1.0472839054750449E+00 a 2 0 1 1 2 + 5.8140883971874273E-03 a 3 0 1 1 3 + -3.0674831457110485E-01 a 4 0 1 1 4 + 2.1282631675590077E-01 a 5 0 1 1 5 + 1.8521274690376824E-01 a 6 0 1 1 6 + -4.4931354773742903E-02 a 7 0 1 1 7 + 3.3287620655478284E-01 a 8 0 1 1 8 + -2.0219275640637641E-01 a 9 0 1 1 9 + -8.0054703617500522E-01 a 10 0 1 1 10 + -5.6433313007833341E-01 a 11 0 1 1 11 + 1.6357731062463510E+00 a 12 0 1 1 12 + 1.6971746752824826E-01 a 13 0 1 1 13 + -1.5427723401905108E-01 a 14 0 1 1 14 + -3.5688853627583832E-02 a 15 0 1 1 15 + -6.0948887251223313E-02 a 16 0 1 1 16 + -1.5894169587118412E-01 a 17 0 1 1 17 + 2.5707057081759249E-01 a 18 0 1 1 18 + -1.6254854532162902E-01 a 19 0 1 1 19 + -2.5333149482631140E-01 a 20 0 1 1 20 + 7.3802794272025229E-01 a 21 0 2 1 1 + -1.5915591119546351E+00 a 22 0 2 1 2 + 2.5051053161721631E-01 a 23 0 2 1 3 + 7.8358705073079626E-01 a 24 0 2 1 4 + -4.4869702134890993E-01 a 25 0 2 1 5 + -1.8754034970034514E-01 a 26 0 2 1 6 + 1.5656160779648140E-01 a 27 0 2 1 7 + -2.3410948181292679E-01 a 28 0 2 1 8 + -1.4957952415696574E-01 a 29 0 2 1 9 + 6.5528735330970422E-01 a 30 0 2 1 10 + 8.0504139331644620E-01 a 31 0 2 1 11 + -2.0657022550458399E+00 a 32 0 2 1 12 + 6.6509133904715287E-02 a 33 0 2 1 13 + -4.9129185879356024E-01 a 34 0 2 1 14 + 7.9281012074615043E-01 a 35 0 2 1 15 + 4.8526761722501244E-01 a 36 0 2 1 16 + -2.0883732838484764E-01 a 37 0 2 1 17 + 8.7421139965856834E-02 a 38 0 2 1 18 + 4.7866726693339856E-01 a 39 0 2 1 19 + 3.4911694577594998E-01 a 40 0 2 1 20 + -5.4108364958432542E-01 a 41 0 3 1 1 + -8.3926229212313408E-02 a 42 0 3 1 2 + -7.8118231550905262E-02 a 43 0 3 1 3 + -2.2799828246724843E-02 a 44 0 3 1 4 + 3.0701151761285100E-01 a 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2.0624466663574442E-01 a 71 0 4 1 11 + 8.3424628615900824E-03 a 72 0 4 1 12 + -2.5606085638982967E-01 a 73 0 4 1 13 + 2.0175250499348191E-01 a 74 0 4 1 14 + 2.4828397714967762E-01 a 75 0 4 1 15 + -7.5320168647542995E-01 a 76 0 4 1 16 + -2.8298671617817089E-01 a 77 0 4 1 17 + -8.4215946429106481E-01 a 78 0 4 1 18 + -1.6072280184094651E-01 a 79 0 4 1 19 + 1.5911293683162353E-01 a 80 0 4 1 20 + 2.5345606962078238E-01 a 81 0 5 1 1 + -3.2760781348470736E-01 a 82 0 5 1 2 + -3.6464265024703413E-01 a 83 0 5 1 3 + 3.6340692993872784E-02 a 84 0 5 1 4 + -2.8135513124724365E-01 a 85 0 5 1 5 + -5.2258814076976134E-01 a 86 0 5 1 6 + -2.9560185230965375E-02 a 87 0 5 1 7 + -2.0671040637346411E-01 a 88 0 5 1 8 + 3.9597804202988679E-01 a 89 0 5 1 9 + 3.4656616736362972E-01 a 90 0 5 1 10 + -4.6802758706027639E-02 a 91 0 5 1 11 + 6.7006736094089164E-02 a 92 0 5 1 12 + -3.1956602031597342E-01 a 93 0 5 1 13 + -6.2569994636747861E-01 a 94 0 5 1 14 + 1.3763868672645377E-01 a 95 0 5 1 15 + 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-2.3579705785056557E-01 a 146 0 8 1 6 + -2.3705029478240675E-01 a 147 0 8 1 7 + 9.0173428008799100E-02 a 148 0 8 1 8 + 2.8695016509121166E-02 a 149 0 8 1 9 + -9.1447837186240631E-03 a 150 0 8 1 10 + -2.3366792120798649E-01 a 151 0 8 1 11 + -3.9517783218968383E-01 a 152 0 8 1 12 + 2.9721378792195563E-01 a 153 0 8 1 13 + -6.0206778179953335E-01 a 154 0 8 1 14 + -4.6149891345369265E-01 a 155 0 8 1 15 + -2.9067888613242854E-01 a 156 0 8 1 16 + 4.6128174345311773E-01 a 157 0 8 1 17 + 7.2581626430640023E-01 a 158 0 8 1 18 + -1.3538661208959241E-01 a 159 0 8 1 19 + -1.0654910330490157E-01 a 160 0 8 1 20 + 3.1025955874389682E-01 a 161 0 9 1 1 + -2.0113853871835935E-01 a 162 0 9 1 2 + 1.3788923470078548E-01 a 163 0 9 1 3 + 2.3688824106278922E-01 a 164 0 9 1 4 + 2.9622511234174592E-01 a 165 0 9 1 5 + 1.2225179471687402E-01 a 166 0 9 1 6 + 1.8769977749656741E-01 a 167 0 9 1 7 + 2.0713367943075695E-01 a 168 0 9 1 8 + 1.2648039477745565E-02 a 169 0 9 1 9 + 4.6745655346012278E-02 a 170 0 9 1 10 + 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-1.1669685630668523E+00 a 1000 2 20 3 1 + 2.1786598051914057E+00 b 1001 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.008.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.008.data new file mode 100644 index 0000000000..78726185ed --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.008.data @@ -0,0 +1,1077 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 1.7382933000058068E-01 a 1 0 1 1 1 + 3.9036689617589704E-01 a 2 0 1 1 2 + -4.4416859047329155E-01 a 3 0 1 1 3 + 1.2130396478295966E-01 a 4 0 1 1 4 + 1.4013627338882276E-01 a 5 0 1 1 5 + 1.8817523457971233E-01 a 6 0 1 1 6 + 2.0329035519861532E-01 a 7 0 1 1 7 + -3.8124721346621288E-01 a 8 0 1 1 8 + 1.2641616607036625E+00 a 9 0 1 1 9 + 1.4808111123452999E-01 a 10 0 1 1 10 + 5.1500179164482240E-01 a 11 0 1 1 11 + -4.3587443062273507E-01 a 12 0 1 1 12 + 2.2292523969484028E+00 a 13 0 1 1 13 + -4.1191479361052957E-01 a 14 0 1 1 14 + 1.1597016151444002E+00 a 15 0 1 1 15 + 1.4530502942869017E-01 a 16 0 1 1 16 + -1.6500081643968273E-01 a 17 0 1 1 17 + 7.6576164327137375E-02 a 18 0 1 1 18 + -3.4117405325164013E-01 a 19 0 1 1 19 + -1.2944330160965700E-01 a 20 0 1 1 20 + -4.6891155580608593E-02 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-6.7637001777692818E-01 a 1000 1 19 2 20 + -2.7829527183550584E-01 a 1001 1 20 2 1 + -6.5958492369880628E-01 a 1002 1 20 2 2 + 5.8691309401899483E-01 a 1003 1 20 2 3 + 7.2851706900820629E-02 a 1004 1 20 2 4 + -1.2781742491132903E-01 a 1005 1 20 2 5 + -3.3858238570219684E-01 a 1006 1 20 2 6 + -2.3934396060023336E-01 a 1007 1 20 2 7 + -1.9897629223708169E-01 a 1008 1 20 2 8 + -6.8113049195854203E-01 a 1009 1 20 2 9 + 1.4100988056529709E-01 a 1010 1 20 2 10 + -3.0703601472945454E-02 a 1011 1 20 2 11 + 2.0628229437618767E-01 a 1012 1 20 2 12 + -3.3561108170424137E-01 a 1013 1 20 2 13 + 1.8260917054803194E-01 a 1014 1 20 2 14 + -7.3428856730225645E-02 a 1015 1 20 2 15 + -1.3881161760190108E-01 a 1016 1 20 2 16 + 5.2460468322601517E-01 a 1017 1 20 2 17 + -1.4004278430529210E-01 a 1018 1 20 2 18 + 1.7629658995398784E-01 a 1019 1 20 2 19 + -4.9276410924790126E-01 a 1020 1 20 2 20 + -5.8555516016297393E-01 b 1021 2 1 + -1.5300820150503844E+00 b 1022 2 2 + 8.5150812841054457E-01 b 1023 2 3 + 7.1180511034006066E-01 b 1024 2 4 + -3.1173748446459765E-01 b 1025 2 5 + -1.7005422560781602E+00 b 1026 2 6 + 4.2873594350445937E-01 b 1027 2 7 + 5.4322896975207258E-01 b 1028 2 8 + 9.3634389119196404E-01 b 1029 2 9 + 1.0266886431363795E+00 b 1030 2 10 + -1.0414160221146274E+00 b 1031 2 11 + -7.2767734735751510E-01 b 1032 2 12 + -4.7097237593174507E-01 b 1033 2 13 + 1.1425915721605484E+00 b 1034 2 14 + -2.1667073688690697E-01 b 1035 2 15 + -4.2470416785666121E-01 b 1036 2 16 + -1.4716123676237924E-01 b 1037 2 17 + 2.7798981180288312E-01 b 1038 2 18 + -1.3534967910261773E+00 b 1039 2 19 + -1.1454433546967735E-01 b 1040 2 20 + -8.7288064769520879E-01 a 1041 2 1 3 1 + -7.6474419476678990E-01 a 1042 2 2 3 1 + 1.0367393763383097E+00 a 1043 2 3 3 1 + 7.6847978915300641E-01 a 1044 2 4 3 1 + -6.1322744289130304E-01 a 1045 2 5 3 1 + -1.0357387738029800E+00 a 1046 2 6 3 1 + -1.8473184333666837E-01 a 1047 2 7 3 1 + 1.1069959418684194E+00 a 1048 2 8 3 1 + 1.7226351003244031E+00 a 1049 2 9 3 1 + 3.2870933418461264E-02 a 1050 2 10 3 1 + -1.5939241327386704E+00 a 1051 2 11 3 1 + -1.6617118203574164E+00 a 1052 2 12 3 1 + 2.1002711610386460E-01 a 1053 2 13 3 1 + 1.4041782010453818E-01 a 1054 2 14 3 1 + -6.6480936691391179E-01 a 1055 2 15 3 1 + 1.4772561487863928E-01 a 1056 2 16 3 1 + -1.7178426946128145E+00 a 1057 2 17 3 1 + -6.3904926423817210E-01 a 1058 2 18 3 1 + -2.6628009603160568E-01 a 1059 2 19 3 1 + -1.9106521196558907E-01 a 1060 2 20 3 1 + 1.0533261562890321E+00 b 1061 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/input.nn b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/input.nn new file mode 100644 index 0000000000..56f49ae5c5 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/input.nn @@ -0,0 +1,165 @@ +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +# These keywords are (almost) always required. +number_of_elements 2 # Number of elements. +elements O H # Specification of elements. +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +cutoff_type 2 # Cutoff type (optional argument: shift parameter alpha). +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 20 20 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR DATASET TOOLS +############################################################################### +# These keywords are used only by some tools handling data sets: +# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train. +#use_short_forces # Use forces. Disable - repeated below. +random_seed 6 # Random number generator seed. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +# These keywords are solely used for training with nnp-train. +epochs 100 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 1 # Training parallelization used (0 = Parallel (rank 0 update), 1 = Parallel (all update)). +jacobian_mode 2 # Jacobian computation mode (0 = Summation to single gradient, 1 = Per-task summed gradient, 2 = Full Jacobian). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +task_batch_size_energy 1 # Number of energy update candidates prepared per task for each update (0 = Entire training set). +task_batch_size_force 1 # Number of force update candidates prepared per task for each update (0 = Entire training set). +memorize_symfunc_results # Keep symmetry function results in memory. +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 2.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.0 # Fraction of energy updates per epoch. +short_force_fraction 0.05 # Fraction of force updates per epoch. +short_energy_error_threshold 0.8 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.0 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 0 # Write energy comparison every this many epochs. +write_trainforces 0 # Write force comparison every this many epochs. +write_weights_epoch 1 # Write weights every this many epochs. +write_neuronstats 0 # Write neuron statistics every this many epochs. +#write_trainlog # Write training log file. + +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). + +# Are these only for fading Kalman? +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 + + + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters + + +# +# radial +# + +# central_atom type neighbor_atom eta rshift funccutoff + +# H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# +# angular +# + +# central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/scaling.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/scaling.data new file mode 100644 index 0000000000..824110161b --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 2.8655329382224032E-01 3.6364355962665180E+00 2.2119784681576466E+00 3.8982164788324686E-01 + 1 2 3.5699082862581144E-01 2.0031124569208267E+00 1.2994521098968672E+00 1.9314919398541502E-01 + 1 3 2.4253583906212917E-01 2.6983010627072188E+00 1.6071345237783126E+00 2.8699477114001432E-01 + 1 4 3.3542904629093495E-01 1.5372546465126264E+00 9.9744101045215450E-01 1.4138420759838038E-01 + 1 5 1.8503709795923420E-01 1.5491787211705357E+00 8.9011559742158164E-01 1.6054085816870253E-01 + 1 6 2.8986050983056133E-01 9.5851457739199852E-01 6.4070535049617894E-01 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2.8310386784518964E-03 + 2 30 2.8195782382410411E-03 3.2846540596866002E-02 1.1453659185437731E-02 2.6398096406068969E-03 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.001.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.001.data new file mode 100644 index 0000000000..49a51d6799 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.001.data @@ -0,0 +1,1017 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + 7.2224817823903623E-02 a 1 0 1 1 1 + 3.7044576789317213E-01 a 2 0 1 1 2 + 2.9534317148813433E-01 a 3 0 1 1 3 + -1.8164084182279430E-01 a 4 0 1 1 4 + 2.9461410911605301E-01 a 5 0 1 1 5 + 5.4128161021289678E-01 a 6 0 1 1 6 + 2.9529982443928698E-01 a 7 0 1 1 7 + 7.3540342456692831E-02 a 8 0 1 1 8 + 2.0322839429414649E-01 a 9 0 1 1 9 + 2.5565467536241643E-01 a 10 0 1 1 10 + 1.7746046214239013E-02 a 11 0 1 1 11 + 1.1054453631865768E+00 a 12 0 1 1 12 + 4.7176782784097393E-01 a 13 0 1 1 13 + -9.2538974772675142E-01 a 14 0 1 1 14 + 6.3363291512627840E-01 a 15 0 1 1 15 + 2.7645758510854335E-01 a 16 0 1 1 16 + 7.6228706688552278E-02 a 17 0 1 1 17 + 2.9554459441838238E-01 a 18 0 1 1 18 + 5.7679436462655798E-01 a 19 0 1 1 19 + 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-2.2684421487559336E+00 a 1000 2 20 3 1 + 2.2833517915530783E+00 b 1001 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.008.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.008.data new file mode 100644 index 0000000000..9b639f9dcb --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.008.data @@ -0,0 +1,1077 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -6.8743454324708586E-01 a 1 0 1 1 1 + -1.3495737248246216E+00 a 2 0 1 1 2 + -6.2919823512781914E-01 a 3 0 1 1 3 + -3.1763981047885609E-01 a 4 0 1 1 4 + 2.0104371889614298E-01 a 5 0 1 1 5 + -4.2893618857490307E-01 a 6 0 1 1 6 + -2.6320394285421550E-01 a 7 0 1 1 7 + 2.8090115531818487E-02 a 8 0 1 1 8 + -1.7921283042531672E-01 a 9 0 1 1 9 + -3.3164457338007125E-01 a 10 0 1 1 10 + -3.2736667216109600E-01 a 11 0 1 1 11 + -1.9721554468234543E+00 a 12 0 1 1 12 + 5.3191152426755173E-01 a 13 0 1 1 13 + -5.9274243762040624E-01 a 14 0 1 1 14 + -1.1174695247196631E+00 a 15 0 1 1 15 + 1.1913610604178110E-01 a 16 0 1 1 16 + 1.1488351561668667E-01 a 17 0 1 1 17 + -3.2423863704816924E-01 a 18 0 1 1 18 + 1.0752390201938407E+00 a 19 0 1 1 19 + 9.0821751487473479E-01 a 20 0 1 1 20 + 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8.5014858510385011E-02 a 1049 2 9 3 1 + -1.8438347335434182E+00 a 1050 2 10 3 1 + -3.2575953093100507E-01 a 1051 2 11 3 1 + -7.1237894305579941E-01 a 1052 2 12 3 1 + 3.1271303922987254E-01 a 1053 2 13 3 1 + 3.8885549227639521E-01 a 1054 2 14 3 1 + -1.5886555154981692E+00 a 1055 2 15 3 1 + 2.4992039593581150E-01 a 1056 2 16 3 1 + -1.6311258630069565E+00 a 1057 2 17 3 1 + 4.0481355657953416E-01 a 1058 2 18 3 1 + 4.2800496516436276E-02 a 1059 2 19 3 1 + -2.0497805482065271E-01 a 1060 2 20 3 1 + 1.9529531067337431E+00 b 1061 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/input.nn b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/input.nn new file mode 100644 index 0000000000..ab6da2de64 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/input.nn @@ -0,0 +1,165 @@ +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +# These keywords are (almost) always required. +number_of_elements 2 # Number of elements. +elements O H # Specification of elements. +atom_energy O -74.94518524 # free atom reference energy (atomic zora) +atom_energy H -0.45890771 # free atom reference energy (atomic zora) +cutoff_type 2 # Cutoff type (optional argument: shift parameter alpha). +scale_symmetry_functions # Scale all symmetry functions with min/max values. +#scale_symmetry_functions_sigma # Scale all symmetry functions with sigma. +scale_min_short 0.0 # Minimum value for scaling. +scale_max_short 1.0 # Maximum value for scaling. +center_symmetry_functions # Center all symmetry functions, i.e. subtract mean value. +global_hidden_layers_short 2 # Number of hidden layers. +global_nodes_short 20 20 # Number of nodes in each hidden layer. +global_activation_short t t l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR DATASET TOOLS +############################################################################### +# These keywords are used only by some tools handling data sets: +# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train. +#use_short_forces # Use forces. Disable - repeated below. +random_seed 7 # Random number generator seed. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +# These keywords are solely used for training with nnp-train. +epochs 100 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 1 # Training parallelization used (0 = Parallel (rank 0 update), 1 = Parallel (all update)). +jacobian_mode 2 # Jacobian computation mode (0 = Summation to single gradient, 1 = Per-task summed gradient, 2 = Full Jacobian). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +task_batch_size_energy 1 # Number of energy update candidates prepared per task for each update (0 = Entire training set). +task_batch_size_force 1 # Number of force update candidates prepared per task for each update (0 = Entire training set). +memorize_symfunc_results # Keep symmetry function results in memory. +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 2.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.0 # Fraction of energy updates per epoch. +short_force_fraction 0.05 # Fraction of force updates per epoch. +short_energy_error_threshold 0.8 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.0 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#use_old_weights_short # Restart fitting with old weight parameters. +weights_min -1.0 # Minimum value for initial random weights. +weights_max 1.0 # Maximum value for initial random weights. +#precondition_weights # Precondition weights with initial energies. +nguyen_widrow_weights_short # Initialize neural network weights according to Nguyen-Widrow scheme. +write_trainpoints 0 # Write energy comparison every this many epochs. +write_trainforces 0 # Write force comparison every this many epochs. +write_weights_epoch 1 # Write weights every this many epochs. +write_neuronstats 0 # Write neuron statistics every this many epochs. +#write_trainlog # Write training log file. + +############################ +# KALMAN FILTER (STANDARD) # +############################ +kalman_type 0 # Kalman filter type (0 = Standard, 1 = Fading memory). +kalman_epsilon 1.0E-2 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +kalman_q0 0.01 # General Kalman filter parameter q0 ("large"). +kalman_qtau 2.302 # General Kalman filter parameter qtau (2.302 => 1 order of magnitude per epoch). +kalman_qmin 1.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +kalman_eta 0.01 # Standard Kalman filter parameter eta (0.001-1.0). +kalman_etatau 2.302 # Standard Kalman filter parameter etatau (2.302 => 1 order of magnitude per epoch). +kalman_etamax 1.0 # Standard Kalman filter parameter etamax (1.0+). + +# Are these only for fading Kalman? +kalman_lambda_short 0.98000 +kalman_nue_short 0.99870 + + + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# INFO: symfunction format: reference atom, type, neighbor element 1 (and neighbor element 2), symfunction parameters + + +# +# radial +# + +# central_atom type neighbor_atom eta rshift funccutoff + +# H H +symfunction_short H 2 H 0.001 0.0 12.00 +symfunction_short H 2 H 0.01 0.0 12.00 +symfunction_short H 2 H 0.03 0.0 12.00 +symfunction_short H 2 H 0.06 0.0 12.00 +symfunction_short H 2 H 0.15 1.9 12.00 +symfunction_short H 2 H 0.30 1.9 12.00 +symfunction_short H 2 H 0.60 1.9 12.00 +symfunction_short H 2 H 1.50 1.9 12.00 + +# H O / O H +symfunction_short H 2 O 0.001 0.0 12.00 +symfunction_short H 2 O 0.01 0.0 12.00 +symfunction_short H 2 O 0.03 0.0 12.00 +symfunction_short H 2 O 0.06 0.0 12.00 +symfunction_short H 2 O 0.15 0.9 12.00 +symfunction_short H 2 O 0.30 0.9 12.00 +symfunction_short H 2 O 0.60 0.9 12.00 +symfunction_short H 2 O 1.50 0.9 12.00 +symfunction_short O 2 H 0.001 0.0 12.00 +symfunction_short O 2 H 0.01 0.0 12.00 +symfunction_short O 2 H 0.03 0.0 12.00 +symfunction_short O 2 H 0.06 0.0 12.00 +symfunction_short O 2 H 0.15 0.9 12.00 +symfunction_short O 2 H 0.30 0.9 12.00 +symfunction_short O 2 H 0.60 0.9 12.00 +symfunction_short O 2 H 1.50 0.9 12.00 + +# O O +symfunction_short O 2 O 0.001 0.0 12.00 +symfunction_short O 2 O 0.01 0.0 12.00 +symfunction_short O 2 O 0.03 0.0 12.00 +symfunction_short O 2 O 0.06 0.0 12.00 +symfunction_short O 2 O 0.15 4.0 12.00 +symfunction_short O 2 O 0.30 4.0 12.00 +symfunction_short O 2 O 0.60 4.0 12.00 +symfunction_short O 2 O 1.50 4.0 12.00 + +# +# angular +# + +# central_atom type neighbor_atom1 neighbor_atom2 eta lambda zeta funccutoff + +symfunction_short H 3 O H 0.2 1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.07 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.07 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.07 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 H H 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O H 0.03 -1.0 1.0 12.00000 + +symfunction_short O 3 H H 0.01 1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 1.0 4.0 12.00000 +symfunction_short O 3 H H 0.01 -1.0 4.0 12.00000 +symfunction_short H 3 O H 0.01 -1.0 4.0 12.00000 + +symfunction_short O 3 O H 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O H 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O H 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O H 0.001 -1.0 4.0 12.00000 + +symfunction_short H 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short H 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short H 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short H 3 O O 0.001 -1.0 4.0 12.00000 + +symfunction_short O 3 O O 0.03 1.0 1.0 12.00000 +symfunction_short O 3 O O 0.03 -1.0 1.0 12.00000 +symfunction_short O 3 O O 0.001 1.0 4.0 12.00000 +symfunction_short O 3 O O 0.001 -1.0 4.0 12.00000 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data new file mode 100644 index 0000000000..cfadcb58a6 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data @@ -0,0 +1,72 @@ +################################################################################ +# Symmetry function scaling data. +################################################################################ +# Col Name Description +################################################################################ +# 1 e_index Element index. +# 2 sf_index Symmetry function index. +# 3 sf_min Symmetry function minimum. +# 4 sf_max Symmetry function maximum. +# 5 sf_mean Symmetry function mean. +# 6 sf_sigma Symmetry function sigma. +######################################################################################################################### +# 1 2 3 4 5 6 +# e_index sf_index sf_min sf_max sf_mean sf_sigma +######################################################################################################################### + 1 1 2.8655329382224032E-01 3.6364355962665180E+00 2.2119784681576435E+00 3.8982164788326551E-01 + 1 2 3.5699082862581144E-01 2.0031124569208267E+00 1.2994521098968683E+00 1.9314919398540822E-01 + 1 3 2.4253583906212917E-01 2.6983010627072188E+00 1.6071345237783112E+00 2.8699477114002625E-01 + 1 4 3.3542904629093495E-01 1.5372546465126264E+00 9.9744101045215383E-01 1.4138420759838538E-01 + 1 5 1.8503709795923420E-01 1.5491787211705357E+00 8.9011559742158120E-01 1.6054085816870442E-01 + 1 6 2.8986050983056133E-01 9.5851457739199852E-01 6.4070535049617816E-01 7.7829435282261689E-02 + 1 7 1.2998738560021622E-01 8.1181447628465786E-01 4.5034968386667024E-01 7.9668681985817127E-02 + 1 8 2.3854599156072026E-01 5.8192272360200603E-01 4.2158764571359947E-01 4.0539426354468319E-02 + 1 9 2.2019401469736052E-01 4.9816927636901054E-01 3.6305272944627848E-01 3.1419040668316967E-02 + 1 10 1.7723908244726444E-01 1.0169045685317621E+00 5.3120597962909699E-01 9.6163510042361219E-02 + 1 11 1.5931165210644979E-01 3.9224005962648778E-01 2.7312983872261637E-01 2.0878706459594696E-02 + 1 12 1.0106474384096639E-01 6.8318193294241025E-01 2.9555524220090690E-01 5.2779720067391435E-02 + 1 13 7.4340659297091619E-02 3.2028897659649835E-01 1.9454657712167572E-01 2.2645835164130004E-02 + 1 14 2.7867297613902112E-02 4.8859027683498957E-01 1.5882253801165500E-01 3.7102407780210449E-02 + 1 15 6.0765964821426774E-03 2.6933341009926554E-01 8.7030393842343637E-02 2.3954982883267122E-02 + 1 16 8.6176614291566273E-04 3.2616869984647917E-01 5.8437222538056971E-02 3.2524425477896073E-02 + 1 17 2.3905486661473520E-08 3.7621880078986758E-02 1.7099399409671336E-02 5.6190834887742654E-03 + 1 18 5.7485161297593659E-05 5.6704347475877770E-02 2.0751242479452540E-02 7.2790207725134774E-03 + 1 19 3.7937631629716383E-06 4.4789516076805022E-02 1.6338823698107987E-02 5.6967712606261160E-03 + 1 20 2.4960312085019903E-02 2.7218197030245517E-01 1.3743696285440937E-01 2.8868015901657423E-02 + 1 21 2.2980773998953256E-03 4.9986220828384470E-02 1.6950824167726752E-02 5.4132966616364337E-03 + 1 22 2.0814361457387778E-07 1.7422614782322748E-02 5.8877295715452907E-03 2.3169759281881134E-03 + 1 23 2.3616425302076981E-02 1.4766564930840750E-01 7.8026009579545169E-02 1.4328402520229969E-02 + 1 24 9.3734209417262540E-06 1.2706009724968383E-02 3.8602266983488245E-03 1.5349222936123085E-03 + 1 25 6.7292482219397467E-04 1.3437347615997143E-02 3.5879997188162059E-03 1.0083099406231117E-03 + 1 26 8.9492218473814448E-03 4.7435519247870893E-02 2.4574480321592825E-02 3.7562620321716748E-03 + 1 27 2.9688834832940051E-04 1.0922315444849038E-02 2.4362779164791818E-03 7.5891040984896836E-04 + 2 1 7.1532528297088083E-01 4.0098976770174595E+00 2.5989042197937402E+00 3.8240252948891079E-01 + 2 2 5.6301628567420527E-02 1.6234842194053070E+00 9.3805754679203801E-01 1.8736449645837711E-01 + 2 3 6.5703695712707699E-01 3.0791315022675048E+00 1.9948820209043081E+00 2.7857971836048634E-01 + 2 4 3.1024606077905838E-02 1.1551308858105025E+00 6.4059931260962999E-01 1.3511922517043462E-01 + 2 5 5.8421509973169194E-01 1.9420240206857451E+00 1.2814107009923554E+00 1.5028032758627749E-01 + 2 6 8.7055091560538176E-03 5.7824321471805962E-01 2.9826715576421958E-01 6.8317345917309452E-02 + 2 7 4.9061923640751393E-01 1.1928444832852640E+00 8.4317529142720060E-01 7.3313958696522061E-02 + 2 8 1.4113901292375167E-03 2.2139468783209257E-01 1.0800688415169930E-01 2.7030088273230075E-02 + 2 9 4.9849874092941715E-01 9.8733752198909885E-01 7.2610545889255551E-01 5.0426765272679683E-02 + 2 10 6.2957062567264221E-03 9.5794186401597337E-01 4.6455014321576626E-01 1.1560059533210355E-01 + 2 11 3.6577588459988464E-01 7.7230200150326977E-01 5.4625967744523263E-01 3.4592870857206547E-02 + 2 12 8.7085544804932510E-04 6.5807276191584230E-01 3.0944891033609356E-01 8.5000814741669858E-02 + 2 13 1.8948992752075242E-01 5.7888624801215693E-01 3.8909315424335084E-01 3.4526650397123992E-02 + 2 14 1.5622199228642329E-05 4.9780490905368319E-01 1.6953376146057855E-01 6.2315791454946576E-02 + 2 15 3.3004285384528591E-02 4.0762166080748574E-01 1.7406078768468752E-01 3.4501395384273041E-02 + 2 16 1.0729012446445082E-10 2.7047079448224992E-01 4.4653384790197939E-02 3.1107465231072679E-02 + 2 17 1.0846205849416071E-05 3.9543401427987353E-02 1.5074459823996010E-02 4.7702333660869546E-03 + 2 18 7.4829063908554593E-11 2.5884908058550057E-03 6.5717634939948730E-04 3.2655127951477017E-04 + 2 19 3.6205850570885452E-03 4.3221294145342604E-01 1.8756542069538720E-01 5.3162621310716265E-02 + 2 20 3.8440097917265245E-07 3.6534575078121363E-02 9.8772821155134766E-03 5.2062500369707415E-03 + 2 21 2.6911400517410067E-03 6.4611970894949161E-02 2.9305443392707013E-02 6.1496063694629561E-03 + 2 22 1.2827584708500362E-03 1.7529487759454226E-01 6.8509716444031241E-02 2.2077211658804545E-02 + 2 23 1.5545977333502778E-02 9.9331349879191635E-02 4.7998454143224963E-02 8.6592611829801273E-03 + 2 24 1.5745634781781375E-05 1.9308534172604155E-02 6.0894070240362363E-03 2.3678290544763840E-03 + 2 25 8.5856663153437229E-11 1.3944217824039388E-03 2.2274994125481308E-04 1.8366900313163598E-04 + 2 26 9.1829498430736033E-03 1.1557634414039414E-01 4.6978379604047084E-02 1.2100545333930859E-02 + 2 27 1.7898602665033226E-04 8.1694699794021677E-02 3.2902418055540207E-02 9.9562973177386039E-03 + 2 28 7.4320386544780976E-10 3.9418035349310827E-03 6.3479370917995861E-04 5.2607016457668389E-04 + 2 29 6.3415719088815280E-03 3.9243185159612948E-02 1.6708820854971270E-02 2.8310386784519571E-03 + 2 30 2.8195782382410411E-03 3.2846540596866002E-02 1.1453659185437726E-02 2.6398096406069151E-03 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data new file mode 100644 index 0000000000..5490ba079b --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data @@ -0,0 +1,1017 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end layer. +################################################################################ +# 1 2 3 4 5 6 7 +# connection t index l_s n_s l_e n_e +############################################################ + -1.0166096087244132E-01 a 1 0 1 1 1 + 2.5988348431648595E-03 a 2 0 1 1 2 + -2.5278867723121162E-01 a 3 0 1 1 3 + -6.2216423684520343E-02 a 4 0 1 1 4 + 6.7845745468560681E-01 a 5 0 1 1 5 + 2.4515788109912567E-01 a 6 0 1 1 6 + 1.6109902122037532E+00 a 7 0 1 1 7 + -2.0453325220697274E-01 a 8 0 1 1 8 + -4.9064550059124856E-01 a 9 0 1 1 9 + -3.2233634089478664E-03 a 10 0 1 1 10 + -1.2258851776538697E+00 a 11 0 1 1 11 + -1.3864950172219509E-01 a 12 0 1 1 12 + 8.3512819525815296E-02 a 13 0 1 1 13 + 1.8651996472099067E-01 a 14 0 1 1 14 + 2.2579563644882727E-01 a 15 0 1 1 15 + -6.8082467609726549E-01 a 16 0 1 1 16 + 1.6260977613942748E-01 a 17 0 1 1 17 + 3.0196980184931838E-01 a 18 0 1 1 18 + 6.2065537028298123E-01 a 19 0 1 1 19 + -2.8941452279584307E-01 a 20 0 1 1 20 + 5.0181312473447515E-01 a 21 0 2 1 1 + 3.4168260460892347E-01 a 22 0 2 1 2 + 1.3710403368561089E-01 a 23 0 2 1 3 + 3.1733464002993282E-02 a 24 0 2 1 4 + -5.0297216424987645E-01 a 25 0 2 1 5 + -1.7631423193110771E-01 a 26 0 2 1 6 + -2.8031881224213047E+00 a 27 0 2 1 7 + 4.0229553690036246E-01 a 28 0 2 1 8 + 3.5239305650800962E-01 a 29 0 2 1 9 + -2.3995849824211091E-01 a 30 0 2 1 10 + 1.3827126225778450E+00 a 31 0 2 1 11 + 1.8532439696304548E-01 a 32 0 2 1 12 + -9.0241008698234107E-02 a 33 0 2 1 13 + -1.6471254249053285E-01 a 34 0 2 1 14 + 1.0571180602064283E-01 a 35 0 2 1 15 + 1.1428963938236500E-01 a 36 0 2 1 16 + -5.0344291226550675E-01 a 37 0 2 1 17 + -6.4076762255175512E-01 a 38 0 2 1 18 + -7.2086587829262783E-01 a 39 0 2 1 19 + 1.9020373960841601E-02 a 40 0 2 1 20 + -4.2369055122483984E-01 a 41 0 3 1 1 + -3.8203733350730584E-01 a 42 0 3 1 2 + 3.0943310923957701E-01 a 43 0 3 1 3 + 9.8118966133354579E-02 a 44 0 3 1 4 + -3.7209785601966061E-01 a 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8.6539561173309287E-01 a 1000 2 20 3 1 + 1.3078214142746525E+00 b 1001 3 1 diff --git a/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data new file mode 100644 index 0000000000..22bf2886c2 --- /dev/null +++ b/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data @@ -0,0 +1,1077 @@ +################################################################################ +# Neural network connection values (weights and biases). +################################################################################ +# Col Name Description +################################################################################ +# 1 connection Neural network connection value. +# 2 t Connection type (a = weight, b = bias). +# 3 index Index enumerating weights. +# 4 l_s Starting point layer (end point layer for biases). +# 5 n_s Starting point neuron in starting layer (end point neuron for biases). +# 6 l_e End point layer. +# 7 n_e End point neuron in end 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2.3335984169472573E-01 a 1049 2 9 3 1 + 1.6653026503156192E+00 a 1050 2 10 3 1 + 1.3169585223039944E+00 a 1051 2 11 3 1 + 3.0768101721865563E-02 a 1052 2 12 3 1 + 1.0974805585084269E+00 a 1053 2 13 3 1 + -8.7498774586405245E-02 a 1054 2 14 3 1 + -2.2343360332081780E-01 a 1055 2 15 3 1 + 9.3666896159097213E-01 a 1056 2 16 3 1 + -1.5699930473832671E+00 a 1057 2 17 3 1 + 4.6843723285645533E-01 a 1058 2 18 3 1 + 2.3648019822118174E-01 a 1059 2 19 3 1 + -7.9202229208267261E-01 a 1060 2 20 3 1 + 1.3055685075359205E+00 b 1061 3 1 diff --git a/src/common/bibliography.F b/src/common/bibliography.F index d015b76cb7..e8e6ff4594 100644 --- a/src/common/bibliography.F +++ b/src/common/bibliography.F @@ -89,7 +89,8 @@ MODULE bibliography Grimme2017, Kondov2007, Clabaut2020, & Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, Paziani2006, & Toulouse2004, Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, & - Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Lass2018, cp2kqs2020 + Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Lass2018, cp2kqs2020, & + Behler2007, Behler2011, Schran2020a, Schran2020b CONTAINS @@ -3736,6 +3737,57 @@ CONTAINS "ER "), & DOI="10.1002/9781118670712.ch8") + CALL add_reference(key=Schran2020a, ISI_record=s2a( & + "PT J", & + "AU Schran, C", & + " Behler, J", & + " Marx, D", & + "TI Automated Fitting of Neural Network Potentials", & + " at Coupled Cluster Accuracy: Protonated Water Clusters", & + " as Testing Ground", & + "SO Journal of Chemical Theory and Computation", & + "PY 2020", & + "VL 16", & + "IS 1", & + "ER"), & + DOI="10.1021/acs.jctc.9b00805") + + CALL add_reference(key=Schran2020b, ISI_record=s2a( & + "PT J", & + "AU Schran, C", & + " Brezina, K", & + " Marsalek, O", & + "TI Committee neural network potentials control", & + " generalization errors and enable active learning", & + "SO JOURNAL OF CHEMICAL PHYSICS", & + "PY 2020", & + "VL 153", & + "IS 10", & + "ER"), & + DOI="10.1063/5.0016004") + + CALL add_reference(key=Behler2007, ISI_record=s2a( & + "AU Behler, J", & + " Parrinello, M", & + "TI Generalized neural-network representation of high-dimensional potential-energy surfaces", & + "SO PHYSICAL REVIEW LETTERS", & + "PY 2007", & + "VL 98", & + "IS 14", & + "AR 146401", & + "ER"), & + DOI="10.1103/PhysRevLett.98.146401") + + CALL add_reference(key=Behler2011, ISI_record=s2a( & + "AU Behler, J", & + "TI Atom-centered symmetry functions for constructing high-dimensional neural network potentials ", & + "SO JOURNAL OF CHEMICAL PHYSICS", & + "PY 2011", & + "VL 134", & + "IS 7", & + "ER"), & + DOI="10.1063/1.3553717") + CALL add_reference(key=Lu2004, ISI_record=s2a( & "PT J", & "AU Lu, WC", & diff --git a/src/f77_interface.F b/src/f77_interface.F index a55e670330..d053d72b6f 100644 --- a/src/f77_interface.F +++ b/src/f77_interface.F @@ -76,14 +76,8 @@ MODULE f77_interface globenv_retain USE grid_api, ONLY: grid_library_finalize,& grid_library_init - USE input_constants, ONLY: do_eip,& - do_embed,& - do_fist,& - do_mixed,& - do_qmmm,& - do_qmmmx,& - do_qs,& - do_sirius + USE input_constants, ONLY: & + do_eip, do_embed, do_fist, do_mixed, do_nnp, do_qmmm, do_qmmmx, do_qs, do_sirius USE input_cp2k_check, ONLY: check_cp2k_input USE input_cp2k_force_eval, ONLY: create_force_eval_section USE input_cp2k_read, ONLY: empty_initial_variables,& @@ -113,6 +107,10 @@ MODULE f77_interface USE mixed_environment_types, ONLY: mixed_env_release,& mixed_environment_type USE mixed_main, ONLY: mixed_create_force_env + USE nnp_environment, ONLY: nnp_init + USE nnp_environment_types, ONLY: nnp_env_create,& + nnp_env_release,& + nnp_type USE periodic_table, ONLY: init_periodic_table USE pw_cuda, ONLY: pw_cuda_finalize,& pw_cuda_init @@ -572,6 +570,7 @@ CONTAINS TYPE(meta_env_type), POINTER :: meta_env TYPE(mixed_environment_type), POINTER :: mixed_env TYPE(mp_perf_env_type), POINTER :: mp_perf_env + TYPE(nnp_type), POINTER :: nnp_env TYPE(pwdft_environment_type), POINTER :: pwdft_env TYPE(qmmm_env_type), POINTER :: qmmm_env TYPE(qmmmx_env_type), POINTER :: qmmmx_env @@ -833,6 +832,14 @@ CONTAINS CALL cp_add_default_logger(logger) ! just to get the logger swapping started lgroup_distribution => my_force_env%embed_env%group_distribution + CASE (do_nnp) + CALL nnp_env_create(nnp_env) + CALL nnp_init(nnp_env, root_section, my_para_env, force_env_section=force_env_section, & + subsys_section=subsys_section, use_motion_section=use_motion_section) + CALL force_env_create(my_force_env, root_section, nnp_env=nnp_env, para_env=my_para_env, & + globenv=globenv, force_env_section=force_env_section) + CALL nnp_env_release(nnp_env) + CASE default CALL create_force_eval_section(section) keyword => section_get_keyword(section, "METHOD") diff --git a/src/force_env_methods.F b/src/force_env_methods.F index 739c20158b..5a7db039b4 100644 --- a/src/force_env_methods.F +++ b/src/force_env_methods.F @@ -70,8 +70,8 @@ MODULE force_env_methods USE fist_force, ONLY: fist_calc_energy_force USE force_env_types, ONLY: & force_env_get, force_env_get_natom, force_env_p_type, force_env_set, force_env_type, & - use_eip_force, use_embed, use_fist_force, use_mixed_force, use_prog_name, use_pwdft_force, & - use_qmmm, use_qmmmx, use_qs_force + use_eip_force, use_embed, use_fist_force, use_mixed_force, use_nnp_force, use_prog_name, & + use_pwdft_force, use_qmmm, use_qmmmx, use_qs_force USE force_env_utils, ONLY: rescale_forces,& write_forces USE force_fields_util, ONLY: get_generic_info @@ -115,6 +115,9 @@ MODULE force_env_methods USE molecule_kind_list_types, ONLY: molecule_kind_list_type USE molecule_kind_types, ONLY: get_molecule_kind,& molecule_kind_type + USE nnp_environment_types, ONLY: nnp_env_retain,& + nnp_type + USE nnp_force, ONLY: nnp_calc_energy_force USE optimize_dmfet_potential, ONLY: build_full_dm,& check_dmfet,& prepare_dmfet_opt,& @@ -287,6 +290,9 @@ CONTAINS require_consistent_energy_force=require_consistent_energy_force) CASE (use_mixed_force) CALL mixed_energy_forces(force_env, calculate_forces) + CASE (use_nnp_force) + CALL nnp_calc_energy_force(force_env%nnp_env, & + calculate_forces) CASE (use_embed) CALL embed_energy(force_env) CASE default @@ -741,13 +747,14 @@ CONTAINS !> \param force_env_section ... !> \param mixed_env ... !> \param embed_env ... +!> \param nnp_env ... !> \par History !> 04.2003 created [fawzi] !> \author fawzi ! ************************************************************************************************** SUBROUTINE force_env_create(force_env, root_section, para_env, globenv, fist_env, & qs_env, meta_env, sub_force_env, qmmm_env, qmmmx_env, eip_env, pwdft_env, force_env_section, & - mixed_env, embed_env) + mixed_env, embed_env, nnp_env) TYPE(force_env_type), POINTER :: force_env TYPE(section_vals_type), POINTER :: root_section @@ -765,6 +772,7 @@ CONTAINS TYPE(section_vals_type), POINTER :: force_env_section TYPE(mixed_environment_type), OPTIONAL, POINTER :: mixed_env TYPE(embed_env_type), OPTIONAL, POINTER :: embed_env + TYPE(nnp_type), OPTIONAL, POINTER :: nnp_env ALLOCATE (force_env) NULLIFY (force_env%fist_env, force_env%qs_env, & @@ -772,7 +780,8 @@ CONTAINS force_env%meta_env, force_env%sub_force_env, & force_env%qmmm_env, force_env%qmmmx_env, force_env%fp_env, & force_env%force_env_section, force_env%eip_env, force_env%mixed_env, & - force_env%embed_env, force_env%pwdft_env, force_env%root_section) + force_env%embed_env, force_env%pwdft_env, force_env%nnp_env, & + force_env%root_section) last_force_env_id = last_force_env_id + 1 force_env%id_nr = last_force_env_id force_env%ref_count = 1 @@ -847,6 +856,13 @@ CONTAINS force_env%embed_env => embed_env CALL embed_env_retain(embed_env) END IF + IF (PRESENT(nnp_env)) THEN + CPASSERT(ASSOCIATED(nnp_env)) + CPASSERT(force_env%in_use == 0) + force_env%in_use = use_nnp_force + force_env%nnp_env => nnp_env + CALL nnp_env_retain(nnp_env) + END IF CPASSERT(force_env%in_use /= 0) IF (PRESENT(sub_force_env)) THEN diff --git a/src/force_env_types.F b/src/force_env_types.F index 369e56406e..482723959c 100644 --- a/src/force_env_types.F +++ b/src/force_env_types.F @@ -53,6 +53,9 @@ MODULE force_env_types USE mixed_environment_types, ONLY: get_mixed_env,& mixed_env_release,& mixed_environment_type + USE nnp_environment_types, ONLY: nnp_env_get,& + nnp_env_release,& + nnp_type USE pwdft_environment_types, ONLY: pwdft_energy_type,& pwdft_env_get,& pwdft_env_release,& @@ -82,9 +85,10 @@ MODULE force_env_types use_eip_force = 505, & use_mixed_force = 506, & use_embed = 507, & - use_pwdft_force = 508 + use_pwdft_force = 508, & + use_nnp_force = 509 - CHARACTER(LEN=10), DIMENSION(501:508), PARAMETER, PUBLIC :: & + CHARACTER(LEN=10), DIMENSION(501:509), PARAMETER, PUBLIC :: & use_prog_name = (/ & "FIST ", & "QS ", & @@ -93,7 +97,8 @@ MODULE force_env_types "EIP ", & "MIXED ", & "EMBED ", & - "SIRIUS"/) + "SIRIUS", & + "NNP "/) PUBLIC :: force_env_type, & force_env_p_type @@ -149,6 +154,7 @@ MODULE force_env_types TYPE(qmmm_env_type), POINTER :: qmmm_env TYPE(qmmmx_env_type), POINTER :: qmmmx_env TYPE(mixed_environment_type), POINTER :: mixed_env + TYPE(nnp_type), POINTER :: nnp_env TYPE(embed_env_type), POINTER :: embed_env TYPE(section_vals_type), POINTER :: force_env_section TYPE(section_vals_type), POINTER :: root_section @@ -239,6 +245,8 @@ CONTAINS CALL pwdft_env_release(force_env%pwdft_env) CASE (use_mixed_force) CALL mixed_env_release(force_env%mixed_env) + CASE (use_nnp_force) + CALL nnp_env_release(force_env%nnp_env) CASE (use_embed) CALL embed_env_release(force_env%embed_env) END SELECT @@ -250,6 +258,7 @@ CONTAINS CPASSERT(.NOT. ASSOCIATED(force_env%eip_env)) CPASSERT(.NOT. ASSOCIATED(force_env%pwdft_env)) CPASSERT(.NOT. ASSOCIATED(force_env%mixed_env)) + CPASSERT(.NOT. ASSOCIATED(force_env%nnp_env)) CPASSERT(.NOT. ASSOCIATED(force_env%embed_env)) CALL meta_env_release(force_env%meta_env) CALL fp_env_release(force_env%fp_env) @@ -290,6 +299,7 @@ CONTAINS !> \param method_name_id ... !> \param root_section ... !> \param mixed_env ... +!> \param nnp_env ... !> \param embed_env ... !> \par History !> 04.2003 created [fawzi] @@ -299,7 +309,7 @@ CONTAINS meta_env, fp_env, subsys, para_env, potential_energy, additional_potential, & kinetic_energy, harmonic_shell, kinetic_shell, cell, sub_force_env, & qmmm_env, qmmmx_env, eip_env, pwdft_env, globenv, input, force_env_section, & - method_name_id, root_section, mixed_env, embed_env) + method_name_id, root_section, mixed_env, nnp_env, embed_env) TYPE(force_env_type), POINTER :: force_env INTEGER, INTENT(out), OPTIONAL :: in_use TYPE(fist_environment_type), OPTIONAL, POINTER :: fist_env @@ -323,6 +333,7 @@ CONTAINS INTEGER, INTENT(out), OPTIONAL :: method_name_id TYPE(section_vals_type), OPTIONAL, POINTER :: root_section TYPE(mixed_environment_type), OPTIONAL, POINTER :: mixed_env + TYPE(nnp_type), OPTIONAL, POINTER :: nnp_env TYPE(embed_env_type), OPTIONAL, POINTER :: embed_env REAL(KIND=dp) :: eip_kinetic_energy, eip_potential_energy @@ -405,6 +416,14 @@ CONTAINS CALL get_embed_env(force_env%embed_env, & pot_energy=potential_energy, & subsys=subsys) + CASE (use_nnp_force) + CPASSERT(ASSOCIATED(force_env%nnp_env)) + CPASSERT(.NOT. PRESENT(qs_env)) + CPASSERT(.NOT. PRESENT(fist_env)) + CALL nnp_env_get(force_env%nnp_env, & + nnp_potential_energy=potential_energy, & + subsys=subsys) + CPASSERT(.NOT. PRESENT(kinetic_energy)) CASE DEFAULT CPABORT("unknown in_use flag value ") END SELECT @@ -424,6 +443,9 @@ CONTAINS IF (PRESENT(pwdft_env)) THEN pwdft_env => force_env%pwdft_env END IF + IF (PRESENT(nnp_env)) THEN + nnp_env => force_env%nnp_env + END IF IF (PRESENT(para_env)) para_env => force_env%para_env ! adjust the total energy for the metadynamics IF (ASSOCIATED(force_env%meta_env)) THEN diff --git a/src/input_constants.F b/src/input_constants.F index 00c3402502..00000e673f 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -51,7 +51,8 @@ MODULE input_constants do_eip = 5, & do_mixed = 6, & do_embed = 7, & - do_sirius = 8 + do_sirius = 8, & + do_nnp = 9 ! QMMM REAL(KIND=dp), PARAMETER, PUBLIC :: RADIUS_QMMM_DEFAULT = 0.80_dp, & ! Angstrom @@ -310,7 +311,11 @@ MODULE input_constants ! helium-solute interaction potentials INTEGER, PARAMETER, PUBLIC :: helium_solute_intpot_none = 0, & - helium_solute_intpot_mwater = 1 + helium_solute_intpot_mwater = 1, & + helium_solute_intpot_ch5 = 2, & + helium_solute_intpot_runner_io = 3, & + helium_solute_intpot_nnp = 4, & + helium_solute_intpot_cubetable = 5 ! helium force selection INTEGER, PARAMETER, PUBLIC :: helium_forces_average = 0, & diff --git a/src/input_cp2k_force_eval.F b/src/input_cp2k_force_eval.F index 4b18561ac9..8bf129e286 100644 --- a/src/input_cp2k_force_eval.F +++ b/src/input_cp2k_force_eval.F @@ -20,15 +20,16 @@ MODULE input_cp2k_force_eval medium_print_level USE cp_units, ONLY: cp_unit_to_cp2k USE input_constants, ONLY: & - do_eip, do_embed, do_fist, do_mixed, do_qmmm, do_qs, do_sirius, do_stress_analytical, & - do_stress_diagonal_anal, do_stress_diagonal_numer, do_stress_none, do_stress_numerical, & - numerical + do_eip, do_embed, do_fist, do_mixed, do_nnp, do_qmmm, do_qs, do_sirius, & + do_stress_analytical, do_stress_diagonal_anal, do_stress_diagonal_numer, do_stress_none, & + do_stress_numerical, numerical USE input_cp2k_dft, ONLY: create_bsse_section,& create_dft_section USE input_cp2k_eip, ONLY: create_eip_section USE input_cp2k_embed, ONLY: create_embed_section USE input_cp2k_mixed, ONLY: create_mix_section USE input_cp2k_mm, ONLY: create_mm_section + USE input_cp2k_nnp, ONLY: create_nnp_section USE input_cp2k_properties_dft, ONLY: create_properties_section USE input_cp2k_pwdft, ONLY: create_pwdft_section USE input_cp2k_qmmm, ONLY: create_qmmm_section @@ -74,7 +75,7 @@ CONTAINS CALL section_create(section, __LOCATION__, name="force_eval", & description="parameters needed to calculate energy and forces and"// & " describe the system you want to analyze.", & - n_keywords=1, n_subsections=9, repeats=.TRUE.) + n_keywords=1, n_subsections=10, repeats=.TRUE.) NULLIFY (subsection) NULLIFY (keyword) @@ -87,6 +88,7 @@ CONTAINS "QMMM", & "EIP", & "QUICKSTEP", & + "NNP", & "MIXED", & "EMBED"), & enum_desc=s2a("Alias for QUICKSTEP", & @@ -95,9 +97,10 @@ CONTAINS "Hybrid quantum classical", & "Empirical Interatomic Potential", & "Electronic structure methods (DFT, ...)", & + "Neural Network Potentials", & "Use a combination of two of the above", & "Perform an embedded calculation"), & - enum_i_vals=(/do_qs, do_sirius, do_fist, do_qmmm, do_eip, do_qs, do_mixed, do_embed/), & + enum_i_vals=(/do_qs, do_sirius, do_fist, do_qmmm, do_eip, do_qs, do_nnp, do_mixed, do_embed/), & default_i_val=do_qs) CALL section_add_keyword(section, keyword) CALL keyword_release(keyword) @@ -147,6 +150,10 @@ CONTAINS CALL section_add_subsection(section, subsection) CALL section_release(subsection) + CALL create_nnp_section(subsection) + CALL section_add_subsection(section, subsection) + CALL section_release(subsection) + CALL create_qmmm_section(subsection) CALL section_add_subsection(section, subsection) CALL section_release(subsection) diff --git a/src/input_cp2k_nnp.F b/src/input_cp2k_nnp.F new file mode 100644 index 0000000000..d04a18e3c9 --- /dev/null +++ b/src/input_cp2k_nnp.F @@ -0,0 +1,252 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2020 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Creates the NNP section of the input +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** +MODULE input_cp2k_nnp + + USE bibliography, ONLY: Behler2007,& + Behler2011,& + Schran2020a,& + Schran2020b + USE cp_output_handling, ONLY: cp_print_key_section_create,& + medium_print_level + USE cp_units, ONLY: cp_unit_to_cp2k + USE input_keyword_types, ONLY: keyword_create,& + keyword_release,& + keyword_type + USE input_section_types, ONLY: section_add_keyword,& + section_add_subsection,& + section_create,& + section_release,& + section_type + USE input_val_types, ONLY: char_t,& + real_t + USE kinds, ONLY: dp +#include "./base/base_uses.f90" + + IMPLICIT NONE + PRIVATE + + LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE. + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_nnp' + + PUBLIC :: create_nnp_section + +CONTAINS + +! ************************************************************************************************** +!> \brief Create the input section for NNP +!> \param section the section to create +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE create_nnp_section(section) + TYPE(section_type), POINTER :: section + + CHARACTER(len=*), PARAMETER :: routineN = 'create_nnp_section', & + routineP = moduleN//':'//routineN + + TYPE(keyword_type), POINTER :: keyword + TYPE(section_type), POINTER :: subsection, subsubsection + +! ------------------------------------------------------------------------ + + CPASSERT(.NOT. ASSOCIATED(section)) + CALL section_create(section, __LOCATION__, name="NNP", & + description="This section contains all information to run a "// & + "Neural Network Potential (NNP) calculation.", & + n_keywords=3, n_subsections=3, repeats=.FALSE., & + citations=(/Behler2007, Behler2011, Schran2020a, Schran2020b/)) + + NULLIFY (subsection, subsubsection, keyword) + + CALL keyword_create(keyword, __LOCATION__, name="NNP_INPUT_FILE_NAME", & + description="File containing the input information for "// & + "the setup of the NNP (n2p2/RuNNer format).", & + repeats=.FALSE., default_lc_val="input.nn") + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="SCALE_FILE_NAME", & + description="File containing the scaling information for "// & + "the symmetry functions of the NNP.", & + repeats=.FALSE., default_lc_val="scaling.data") + CALL section_add_keyword(section, keyword) + CALL keyword_release(keyword) + + ! BIAS subsection + CALL section_create(subsection, __LOCATION__, name="BIAS", & + description="Section to bias the standard deviation of the committee disagreement (sigma) by "// & + "E = 0.5 * K_B * (sigma - SIGMA_0)**2, if sigma > SIGMA_0.", & + n_keywords=2, n_subsections=0, repeats=.FALSE.) + CALL keyword_create(keyword, __LOCATION__, name="K_B", & + description="Harmonic spring constant of the bias potential [1/hartree].", & + repeats=.FALSE., & + n_var=1, & + type_of_var=real_t, & + default_r_val=0.1_dp, & + usage="K_B 0.1", & + citations=(/Schran2020b/)) + CALL section_add_keyword(subsection, keyword) + CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="SIGMA_0", & + description="Shift of the harmonic bias potential.", & + repeats=.FALSE., & + n_var=1, & + type_of_var=real_t, & + default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="hartree"), & + unit_str="hartree", & + usage="SIGMA_0 [hartree] 0.1") + CALL section_add_keyword(subsection, keyword) + CALL keyword_release(keyword) + CALL keyword_create(keyword, __LOCATION__, name="ALIGN_NNP_ENERGIES", & + description="Remove PES shifts within the committee by "// & + "subtracting energy for each committee member. Provide "// & + "one number per C-NNP member.", & + repeats=.FALSE., & + n_var=-1, & + type_of_var=real_t, & + usage="ALIGN_NNP_ENERGIES ... ") + CALL section_add_keyword(subsection, keyword) + CALL keyword_release(keyword) + ! print bias subsubsection: + CALL create_nnp_bias_print_section(subsubsection) + CALL section_add_subsection(subsection, subsubsection) + CALL section_release(subsubsection) + + CALL section_add_subsection(section, subsection) + CALL section_release(subsection) + ! end BIAS subsection + + CALL section_create(subsection, __LOCATION__, name="MODEL", & + description="Section for a single NNP model. "// & + "If this section is repeated, a committee model (C-NNP)"// & + "is used where the NNP members share the same symmetry functions.", & + n_keywords=1, n_subsections=0, repeats=.TRUE.) + CALL keyword_create(keyword, __LOCATION__, name="WEIGHTS", & + description="File containing the weights for the "// & + "artificial neural networks of the NNP. "// & + "The specified name is extended by .XXX.data", & + repeats=.FALSE., default_lc_val="weights") + CALL section_add_keyword(subsection, keyword) + CALL keyword_release(keyword) + CALL section_add_subsection(section, subsection) + CALL section_release(subsection) + + CALL create_nnp_print_section(subsection) + CALL section_add_subsection(section, subsection) + CALL section_release(subsection) + + END SUBROUTINE create_nnp_section + +! ************************************************************************************************** +!> \brief Creates the print section for the nnp subsection +!> \param section the section to create +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE create_nnp_print_section(section) + TYPE(section_type), POINTER :: section + + CHARACTER(len=*), PARAMETER :: routineN = 'create_nnp_print_section', & + routineP = moduleN//':'//routineN + + TYPE(keyword_type), POINTER :: keyword + TYPE(section_type), POINTER :: print_key + +! ------------------------------------------------------------------------ + + CPASSERT(.NOT. ASSOCIATED(section)) + CALL section_create(section, __LOCATION__, name="PRINT", & + description="Section of possible print options in NNP code.", & + n_keywords=0, n_subsections=5, repeats=.FALSE.) + + NULLIFY (print_key, keyword) + + CALL cp_print_key_section_create(print_key, __LOCATION__, "ENERGIES", & + description="Controls the printing of the NNP energies.", & + print_level=medium_print_level, common_iter_levels=1) + CALL section_add_subsection(section, print_key) + CALL section_release(print_key) + + CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES", & + description="Controls the printing of the NNP forces.", & + print_level=medium_print_level, common_iter_levels=1) + CALL section_add_subsection(section, print_key) + CALL section_release(print_key) + + CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES_SIGMA", & + description="Controls the printing of the STD per atom of the NNP forces.", & + print_level=medium_print_level, common_iter_levels=1) + CALL section_add_subsection(section, print_key) + CALL section_release(print_key) + + CALL cp_print_key_section_create(print_key, __LOCATION__, "EXTRAPOLATION", & + description="If activated, output structures with extrapolation "// & + "warning in xyz-format", & + print_level=medium_print_level, common_iter_levels=1) + CALL section_add_subsection(section, print_key) + CALL section_release(print_key) + + CALL cp_print_key_section_create(print_key, __LOCATION__, "SUM_FORCE", & + description="If activated, output summed force over specified atoms. "// & + "Used in Green-Kubo relation for friction at liquid-solid interfaces.", & + print_level=medium_print_level, common_iter_levels=1) + + CALL keyword_create(keyword, __LOCATION__, name="ATOM_LIST", & + description="List of atoms over which to calculate summed force", & + usage="ATOM_LISTS {O} {H} .. {X}", repeats=.FALSE., & + n_var=-1, type_of_var=char_t) + CALL section_add_keyword(print_key, keyword) + CALL keyword_release(keyword) + + CALL section_add_subsection(section, print_key) + CALL section_release(print_key) + + END SUBROUTINE create_nnp_print_section + +! ************************************************************************************************** +!> \brief Creates the print section for the nnp bias subsubsection +!> \param section the section to create +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE create_nnp_bias_print_section(section) + TYPE(section_type), POINTER :: section + + CHARACTER(len=*), PARAMETER :: routineN = 'create_nnp_bias_print_section', & + routineP = moduleN//':'//routineN + + TYPE(section_type), POINTER :: print_key + +! ------------------------------------------------------------------------ + + CPASSERT(.NOT. ASSOCIATED(section)) + CALL section_create(section, __LOCATION__, name="PRINT", & + description="Section of possible print options in NNP code.", & + n_keywords=0, n_subsections=3, repeats=.FALSE.) + + NULLIFY (print_key) + + CALL cp_print_key_section_create(print_key, __LOCATION__, "BIAS_ENERGY", & + description="Controls the printing of the BIAS energy.", & + print_level=medium_print_level, common_iter_levels=1) + CALL section_add_subsection(section, print_key) + CALL section_release(print_key) + + CALL cp_print_key_section_create(print_key, __LOCATION__, "BIAS_FORCES", & + description="Controls the printing of the BIAS forces.", & + print_level=medium_print_level, common_iter_levels=1) + CALL section_add_subsection(section, print_key) + CALL section_release(print_key) + + END SUBROUTINE create_nnp_bias_print_section + +END MODULE input_cp2k_nnp diff --git a/src/input_restart_force_eval.F b/src/input_restart_force_eval.F index 2ee98c526a..f5fa21e5d0 100644 --- a/src/input_restart_force_eval.F +++ b/src/input_restart_force_eval.F @@ -26,6 +26,7 @@ MODULE input_restart_force_eval force_env_type,& multiple_fe_list,& use_eip_force,& + use_nnp_force,& use_qmmm,& use_qs_force USE input_constants, ONLY: do_coord_cp2k,& @@ -51,6 +52,7 @@ MODULE input_restart_force_eval USE molecule_types, ONLY: get_molecule,& molecule_type USE multipole_types, ONLY: multipole_type + USE nnp_environment_types, ONLY: nnp_env_get USE parallel_rng_types, ONLY: rng_record_length USE particle_list_types, ONLY: particle_list_type USE qmmm_ff_fist, ONLY: qmmm_ff_precond_only_qm @@ -404,6 +406,8 @@ CONTAINS CALL get_qs_env(force_env%qs_env, cell_ref=cell, use_ref_cell=use_ref_cell) CASE (use_eip_force) CALL eip_env_get(force_env%eip_env, cell_ref=cell, use_ref_cell=use_ref_cell) + CASE (use_nnp_force) + CALL nnp_env_get(force_env%nnp_env, cell_ref=cell, use_ref_cell=use_ref_cell) END SELECT IF (use_ref_cell) THEN work_section => section_vals_get_subs_vals(subsys_section, "CELL%CELL_REF") diff --git a/src/nnp_acsf.F b/src/nnp_acsf.F new file mode 100644 index 0000000000..6e82c2be8b --- /dev/null +++ b/src/nnp_acsf.F @@ -0,0 +1,1316 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2020 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Functionality for atom centered symmetry functions +!> for neural network potentials +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** +MODULE nnp_acsf + USE cell_types, ONLY: cell_type,& + pbc + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type + USE cp_para_types, ONLY: cp_para_env_type + USE kinds, ONLY: default_string_length,& + dp + USE mathconstants, ONLY: pi + USE nnp_environment_types, ONLY: nnp_acsf_ang_type,& + nnp_acsf_rad_type,& + nnp_cut_cos,& + nnp_cut_tanh,& + nnp_neighbor_type,& + nnp_type + USE periodic_table, ONLY: get_ptable_info +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE. + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nnp_acsf' + ! Public subroutines *** + PUBLIC :: nnp_calc_acsf, & + nnp_init_acsf_groups, & + nnp_sort_acsf, & + nnp_sort_ele, & + nnp_write_acsf + +CONTAINS + +! ************************************************************************************************** +!> \brief Calculate atom centered symmetry functions for given atom i +!> \param nnp ... +!> \param i ... +!> \param dsymdxyz ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_calc_acsf(nnp, i, dsymdxyz) + + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: i + REAL(KIND=dp), DIMENSION(:, :, :), INTENT(INOUT), & + OPTIONAL :: dsymdxyz + + CHARACTER(len=*), PARAMETER :: routineN = 'nnp_calc_acsf', routineP = moduleN//':'//routineN + + INTEGER :: handle, handle_sf, ind, j, jj, k, kk, l, & + m, off, s, sf + REAL(KIND=dp) :: r1, r2, r3 + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: symtmp + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: forcetmp + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: force3tmp + REAL(KIND=dp), DIMENSION(3) :: rvect1, rvect2, rvect3 + TYPE(nnp_neighbor_type) :: neighbor + + CALL timeset(routineN, handle) + + !determine index of atom type + ind = nnp%ele_ind(i) + + ! compute neighbors of atom i + CALL nnp_neighbor_create(nnp, ind, nnp%num_atoms, neighbor) + CALL nnp_compute_neighbors(nnp, neighbor, i) + + ! Reset y: + nnp%rad(ind)%y = 0.0_dp + nnp%ang(ind)%y = 0.0_dp + + !calc forces + IF (PRESENT(dsymdxyz)) THEN + !loop over radial sym fnct grps + CALL timeset('nnp_acsf_radial', handle_sf) + DO s = 1, nnp%rad(ind)%n_symfgrp + ALLOCATE (symtmp(nnp%rad(ind)%symfgrp(s)%n_symf)) + ALLOCATE (forcetmp(3, nnp%rad(ind)%symfgrp(s)%n_symf)) + !loop over associated neighbors + DO j = 1, neighbor%n_rad(s) + rvect1 = neighbor%dist_rad(1:3, j, s) + r1 = neighbor%dist_rad(4, j, s) + CALL nnp_calc_rad(nnp, ind, s, rvect1, r1, symtmp, forcetmp) + jj = neighbor%ind_rad(j, s) + DO sf = 1, nnp%rad(ind)%symfgrp(s)%n_symf + m = nnp%rad(ind)%symfgrp(s)%symf(sf) + ! update forces into dsymdxyz + DO l = 1, 3 + dsymdxyz(l, m, i) = dsymdxyz(l, m, i) + forcetmp(l, sf) + dsymdxyz(l, m, jj) = dsymdxyz(l, m, jj) - forcetmp(l, sf) + END DO + nnp%rad(ind)%y(m) = nnp%rad(ind)%y(m) + symtmp(sf) + END DO + END DO + DEALLOCATE (symtmp) + DEALLOCATE (forcetmp) + END DO + CALL timestop(handle_sf) + !loop over angular sym fnct grps + CALL timeset('nnp_acsf_angular', handle_sf) + off = nnp%n_rad(ind) + DO s = 1, nnp%ang(ind)%n_symfgrp + ALLOCATE (symtmp(nnp%ang(ind)%symfgrp(s)%n_symf)) + ALLOCATE (force3tmp(3, 3, nnp%ang(ind)%symfgrp(s)%n_symf)) + !loop over associated neighbors + IF (nnp%ang(ind)%symfgrp(s)%ele(1) == nnp%ang(ind)%symfgrp(s)%ele(2)) THEN + DO j = 1, neighbor%n_ang1(s) + rvect1 = neighbor%dist_ang1(1:3, j, s) + r1 = neighbor%dist_ang1(4, j, s) + DO k = j + 1, neighbor%n_ang1(s) + rvect2 = neighbor%dist_ang1(1:3, k, s) + r2 = neighbor%dist_ang1(4, k, s) + rvect3 = rvect2 - rvect1 + r3 = NORM2(rvect3(:)) + IF (r3 < nnp%ang(ind)%symfgrp(s)%cutoff) THEN + jj = neighbor%ind_ang1(j, s) + kk = neighbor%ind_ang1(k, s) + CALL nnp_calc_ang(nnp, ind, s, rvect1, rvect2, rvect3, & + r1, r2, r3, symtmp, force3tmp) + DO sf = 1, nnp%ang(ind)%symfgrp(s)%n_symf + m = off + nnp%ang(ind)%symfgrp(s)%symf(sf) + ! update forces into dsymdxy + DO l = 1, 3 + dsymdxyz(l, m, i) = dsymdxyz(l, m, i) & + + force3tmp(l, 1, sf) + dsymdxyz(l, m, jj) = dsymdxyz(l, m, jj) & + + force3tmp(l, 2, sf) + dsymdxyz(l, m, kk) = dsymdxyz(l, m, kk) & + + force3tmp(l, 3, sf) + END DO + nnp%ang(ind)%y(m - off) = nnp%ang(ind)%y(m - off) + symtmp(sf) + END DO + END IF + END DO + END DO + ELSE + DO j = 1, neighbor%n_ang1(s) + rvect1 = neighbor%dist_ang1(1:3, j, s) + r1 = neighbor%dist_ang1(4, j, s) + DO k = 1, neighbor%n_ang2(s) + rvect2 = neighbor%dist_ang2(1:3, k, s) + r2 = neighbor%dist_ang2(4, k, s) + rvect3 = rvect2 - rvect1 + r3 = NORM2(rvect3(:)) + IF (r3 < nnp%ang(ind)%symfgrp(s)%cutoff) THEN + jj = neighbor%ind_ang1(j, s) + kk = neighbor%ind_ang1(k, s) + CALL nnp_calc_ang(nnp, ind, s, rvect1, rvect2, rvect3, & + r1, r2, r3, symtmp, force3tmp) + !loop over associated sym fncts + DO sf = 1, nnp%ang(ind)%symfgrp(s)%n_symf + m = off + nnp%ang(ind)%symfgrp(s)%symf(sf) + jj = neighbor%ind_ang1(j, s) + kk = neighbor%ind_ang2(k, s) + ! update forces into dsymdxy + DO l = 1, 3 + dsymdxyz(l, m, i) = dsymdxyz(l, m, i) & + + force3tmp(l, 1, sf) + dsymdxyz(l, m, jj) = dsymdxyz(l, m, jj) & + + force3tmp(l, 2, sf) + dsymdxyz(l, m, kk) = dsymdxyz(l, m, kk) & + + force3tmp(l, 3, sf) + END DO + nnp%ang(ind)%y(m - off) = nnp%ang(ind)%y(m - off) + symtmp(sf) + END DO + END IF + END DO + END DO + END IF + DEALLOCATE (symtmp) + DEALLOCATE (force3tmp) + END DO + CALL timestop(handle_sf) + !no forces + ELSE + !loop over radial sym fnct grps + CALL timeset('nnp_acsf_radial', handle_sf) + DO s = 1, nnp%rad(ind)%n_symfgrp + ALLOCATE (symtmp(nnp%rad(ind)%symfgrp(s)%n_symf)) + !loop over associated neighbors + DO j = 1, neighbor%n_rad(s) + rvect1 = neighbor%dist_rad(1:3, j, s) + r1 = neighbor%dist_rad(4, j, s) + CALL nnp_calc_rad(nnp, ind, s, rvect1, r1, symtmp) + DO sf = 1, nnp%rad(ind)%symfgrp(s)%n_symf + m = nnp%rad(ind)%symfgrp(s)%symf(sf) + nnp%rad(ind)%y(m) = nnp%rad(ind)%y(m) + symtmp(sf) + END DO + END DO + DEALLOCATE (symtmp) + END DO + CALL timestop(handle_sf) + !loop over angular sym fnct grps + CALL timeset('nnp_acsf_angular', handle_sf) + off = nnp%n_rad(ind) + DO s = 1, nnp%ang(ind)%n_symfgrp + ALLOCATE (symtmp(nnp%ang(ind)%symfgrp(s)%n_symf)) + !loop over associated neighbors + IF (nnp%ang(ind)%symfgrp(s)%ele(1) == nnp%ang(ind)%symfgrp(s)%ele(2)) THEN + DO j = 1, neighbor%n_ang1(s) + rvect1 = neighbor%dist_ang1(1:3, j, s) + r1 = neighbor%dist_ang1(4, j, s) + DO k = j + 1, neighbor%n_ang1(s) + rvect2 = neighbor%dist_ang1(1:3, k, s) + r2 = neighbor%dist_ang1(4, k, s) + rvect3 = rvect2 - rvect1 + r3 = NORM2(rvect3(:)) + IF (r3 < nnp%ang(ind)%symfgrp(s)%cutoff) THEN + CALL nnp_calc_ang(nnp, ind, s, rvect1, rvect2, rvect3, r1, r2, r3, symtmp) + DO sf = 1, nnp%ang(ind)%symfgrp(s)%n_symf + m = off + nnp%ang(ind)%symfgrp(s)%symf(sf) + nnp%ang(ind)%y(m - off) = nnp%ang(ind)%y(m - off) + symtmp(sf) + END DO + END IF + END DO + END DO + ELSE + DO j = 1, neighbor%n_ang1(s) + rvect1 = neighbor%dist_ang1(1:3, j, s) + r1 = neighbor%dist_ang1(4, j, s) + DO k = 1, neighbor%n_ang2(s) + rvect2 = neighbor%dist_ang2(1:3, k, s) + r2 = neighbor%dist_ang2(4, k, s) + rvect3 = rvect2 - rvect1 + r3 = NORM2(rvect3(:)) + IF (r3 < nnp%ang(ind)%symfgrp(s)%cutoff) THEN + CALL nnp_calc_ang(nnp, ind, s, rvect1, rvect2, rvect3, r1, r2, r3, symtmp) + !loop over associated sym fncts + DO sf = 1, nnp%ang(ind)%symfgrp(s)%n_symf + m = off + nnp%ang(ind)%symfgrp(s)%symf(sf) + nnp%ang(ind)%y(m - off) = nnp%ang(ind)%y(m - off) + symtmp(sf) + END DO + END IF + END DO + END DO + END IF + DEALLOCATE (symtmp) + END DO + CALL timestop(handle_sf) + END IF + + !check extrapolation + CALL nnp_check_extrapolation(nnp, ind) + + IF (PRESENT(dsymdxyz)) THEN + CALL nnp_scale_acsf(nnp, ind, dsymdxyz) + ELSE + CALL nnp_scale_acsf(nnp, ind) + END IF + + CALL nnp_neighbor_release(neighbor) + CALL timestop(handle) + + END SUBROUTINE nnp_calc_acsf + +! ************************************************************************************************** +!> \brief Check if the nnp is extrapolating +!> \param nnp ... +!> \param ind ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_check_extrapolation(nnp, ind) + + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: ind + + REAL(KIND=dp), PARAMETER :: threshold = 0.0001_dp + + INTEGER :: j + LOGICAL :: extrapolate + + extrapolate = .FALSE. + + DO j = 1, nnp%n_rad(ind) + IF (nnp%rad(ind)%y(j) - & + nnp%rad(ind)%loc_max(j) > threshold) THEN + extrapolate = .TRUE. + ELSE IF (-nnp%rad(ind)%y(j) + & + nnp%rad(ind)%loc_min(j) > threshold) THEN + extrapolate = .TRUE. + END IF + END DO + DO j = 1, nnp%n_ang(ind) + IF (nnp%ang(ind)%y(j) - & + nnp%ang(ind)%loc_max(j) > threshold) THEN + extrapolate = .TRUE. + ELSE IF (-nnp%ang(ind)%y(j) + & + nnp%ang(ind)%loc_min(j) > threshold) THEN + extrapolate = .TRUE. + END IF + END DO + + nnp%output_expol = extrapolate + + END SUBROUTINE nnp_check_extrapolation + +! ************************************************************************************************** +!> \brief Scale and center symetry functions (and gradients) +!> \param nnp ... +!> \param ind ... +!> \param dsymdxyz ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_scale_acsf(nnp, ind, dsymdxyz) + + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: ind + REAL(KIND=dp), DIMENSION(:, :, :), INTENT(OUT), & + OPTIONAL :: dsymdxyz + + INTEGER :: j, k, off + + IF (nnp%center_acsf) THEN + DO j = 1, nnp%n_rad(ind) + nnp%arc(ind)%layer(1)%node(j) = & + (nnp%rad(ind)%y(j) - nnp%rad(ind)%loc_av(j)) + END DO + off = nnp%n_rad(ind) + DO j = 1, nnp%n_ang(ind) + nnp%arc(ind)%layer(1)%node(j + off) = & + (nnp%ang(ind)%y(j) - nnp%ang(ind)%loc_av(j)) + END DO + + IF (nnp%scale_acsf) THEN + DO j = 1, nnp%n_rad(ind) + nnp%arc(ind)%layer(1)%node(j) = & + nnp%arc(ind)%layer(1)%node(j)/ & + (nnp%rad(ind)%loc_max(j) - nnp%rad(ind)%loc_min(j)) + END DO + off = nnp%n_rad(ind) + DO j = 1, nnp%n_ang(ind) + nnp%arc(ind)%layer(1)%node(j + off) = & + nnp%arc(ind)%layer(1)%node(j + off)/ & + (nnp%ang(ind)%loc_max(j) - nnp%ang(ind)%loc_min(j)) + END DO + END IF + ELSE IF (nnp%scale_acsf) THEN + DO j = 1, nnp%n_rad(ind) + nnp%arc(ind)%layer(1)%node(j) = & + (nnp%rad(ind)%y(j) - nnp%rad(ind)%loc_min(j))/ & + (nnp%rad(ind)%loc_max(j) - nnp%rad(ind)%loc_min(j))* & + (nnp%scmax - nnp%scmin) + nnp%scmin + END DO + off = nnp%n_rad(ind) + DO j = 1, nnp%n_ang(ind) + nnp%arc(ind)%layer(1)%node(j + off) = & + (nnp%ang(ind)%y(j) - nnp%ang(ind)%loc_min(j))/ & + (nnp%ang(ind)%loc_max(j) - nnp%ang(ind)%loc_min(j))* & + (nnp%scmax - nnp%scmin) + nnp%scmin + END DO + ELSE + DO j = 1, nnp%n_rad(ind) + nnp%arc(ind)%layer(1)%node(j) = nnp%rad(ind)%y(j) + END DO + off = nnp%n_rad(ind) + DO j = 1, nnp%n_ang(ind) + nnp%arc(ind)%layer(1)%node(j + off) = nnp%ang(ind)%y(j) + END DO + END IF + + IF (PRESENT(dsymdxyz)) THEN + IF (nnp%scale_acsf) THEN + DO k = 1, nnp%num_atoms + DO j = 1, nnp%n_rad(ind) + dsymdxyz(:, j, k) = dsymdxyz(:, j, k)/ & + (nnp%rad(ind)%loc_max(j) - & + nnp%rad(ind)%loc_min(j))* & + (nnp%scmax - nnp%scmin) + END DO + END DO + off = nnp%n_rad(ind) + DO k = 1, nnp%num_atoms + DO j = 1, nnp%n_ang(ind) + dsymdxyz(:, j + off, k) = dsymdxyz(:, j + off, k)/ & + (nnp%ang(ind)%loc_max(j) - & + nnp%ang(ind)%loc_min(j))* & + (nnp%scmax - nnp%scmin) + END DO + END DO + END IF + END IF + + END SUBROUTINE nnp_scale_acsf + +! ************************************************************************************************** +!> \brief Calculate radial symmetry function and gradient (optinal) +!> for given displacment vecotr rvect of atom i and j +!> \param nnp ... +!> \param ind ... +!> \param s ... +!> \param rvect ... +!> \param r ... +!> \param sym ... +!> \param force ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_calc_rad(nnp, ind, s, rvect, r, sym, force) + + TYPE(nnp_type), INTENT(IN) :: nnp + INTEGER, INTENT(IN) :: ind, s + REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rvect + REAL(KIND=dp), INTENT(IN) :: r + REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: sym + REAL(KIND=dp), DIMENSION(:, :), INTENT(OUT), & + OPTIONAL :: force + + INTEGER :: k, sf + REAL(KIND=dp) :: dfcutdr, dsymdr, eta, fcut, funccut, rs, & + tmp + REAL(KIND=dp), DIMENSION(3) :: drdx + + !init + drdx = 0.0_dp + fcut = 0.0_dp + dfcutdr = 0.0_dp + + !Calculate cutoff function and partial derivative + funccut = nnp%rad(ind)%symfgrp(s)%cutoff !cutoff + SELECT CASE (nnp%cut_type) + CASE (nnp_cut_cos) + tmp = pi*r/funccut + fcut = 0.5_dp*(COS(tmp) + 1.0_dp) + IF (PRESENT(force)) THEN + dfcutdr = 0.5_dp*(-SIN(tmp))*(pi/funccut) + END IF + CASE (nnp_cut_tanh) + tmp = TANH(1.0_dp - r/funccut) + fcut = tmp**3 + IF (PRESENT(force)) THEN + dfcutdr = (-3.0_dp/funccut)*(tmp**2 - tmp**4) + END IF + CASE DEFAULT + CPABORT("NNP| Cutoff function unknown") + END SELECT + + IF (PRESENT(force)) drdx(:) = rvect(:)/r + + !loop over sym fncts of sym fnct group s + DO sf = 1, nnp%rad(ind)%symfgrp(s)%n_symf + k = nnp%rad(ind)%symfgrp(s)%symf(sf) !symf indice + eta = nnp%rad(ind)%eta(k) !eta + rs = nnp%rad(ind)%rs(k) !rshift + + ! Calculate radial symmetry function + sym(sf) = EXP(-eta*(r - rs)**2) + + ! Calculate partial derivatives of symmetry function and distance + ! and combine them to obtain force + IF (PRESENT(force)) THEN + dsymdr = sym(sf)*(-2.0_dp*eta*(r - rs)) + force(:, sf) = fcut*dsymdr*drdx(:) + sym(sf)*dfcutdr*drdx(:) + END IF + + ! combine radial symmetry function and cutoff function + sym(sf) = sym(sf)*fcut + END DO + + END SUBROUTINE nnp_calc_rad + +! ************************************************************************************************** +!> \brief Calculate angular symmetry function and gradient (optinal) +!> for given displacment vectors rvect1,2,3 of atom i,j and k +!> \param nnp ... +!> \param ind ... +!> \param s ... +!> \param rvect1 ... +!> \param rvect2 ... +!> \param rvect3 ... +!> \param r1 ... +!> \param r2 ... +!> \param r3 ... +!> \param sym ... +!> \param force ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_calc_ang(nnp, ind, s, rvect1, rvect2, rvect3, r1, r2, r3, sym, force) + + TYPE(nnp_type), INTENT(IN) :: nnp + INTEGER, INTENT(IN) :: ind, s + REAL(KIND=dp), DIMENSION(3), INTENT(IN) :: rvect1, rvect2, rvect3 + REAL(KIND=dp), INTENT(IN) :: r1, r2, r3 + REAL(KIND=dp), DIMENSION(:), INTENT(OUT) :: sym + REAL(KIND=dp), DIMENSION(:, :, :), INTENT(OUT), & + OPTIONAL :: force + + INTEGER :: i, m, sf + REAL(KIND=dp) :: angular, costheta, dfcutdr1, dfcutdr2, dfcutdr3, dsymdr1, dsymdr2, dsymdr3, & + eta, f, fcut, fcut1, fcut2, fcut3, ftot, g, lam, pref, prefzeta, rsqr1, rsqr2, rsqr3, & + symtmp, tmp, tmp1, tmp2, tmp3, tmpzeta, zeta + REAL(KIND=dp), DIMENSION(3) :: dangulardx1, dangulardx2, dangulardx3, dcosthetadx1, & + dcosthetadx2, dcosthetadx3, dfdx1, dfdx2, dfdx3, dgdx1, dgdx2, dgdx3, dr1dx, dr2dx, dr3dx + + rsqr1 = r1**2 + rsqr2 = r2**2 + rsqr3 = r3**2 + + !init + dangulardx1 = 0.0_dp + dangulardx2 = 0.0_dp + dangulardx3 = 0.0_dp + dr1dx = 0.0_dp + dr2dx = 0.0_dp + dr3dx = 0.0_dp + ftot = 0.0_dp + dfcutdr1 = 0.0_dp + dfcutdr2 = 0.0_dp + dfcutdr3 = 0.0_dp + + ! Calculate cos(theta) + ! use law of cosine for theta + ! cos(ang(r1,r2)) = (r3**2 - r1**2 - r2**2)/(-2*r1*r2) + ! | f | g | + f = (rsqr3 - rsqr1 - rsqr2) + g = -2.0_dp*r1*r2 + costheta = f/g + + ! Calculate cutoff function and partial derivatives + fcut = nnp%ang(ind)%symfgrp(s)%cutoff !cutoff + SELECT CASE (nnp%cut_type) + CASE (nnp_cut_cos) + tmp1 = pi*r1/fcut + tmp2 = pi*r2/fcut + tmp3 = pi*r3/fcut + fcut1 = 0.5_dp*(COS(tmp1) + 1.0_dp) + fcut2 = 0.5_dp*(COS(tmp2) + 1.0_dp) + fcut3 = 0.5_dp*(COS(tmp3) + 1.0_dp) + ftot = fcut1*fcut2*fcut3 + IF (PRESENT(force)) THEN + pref = 0.5_dp*(pi/fcut) + dfcutdr1 = pref*(-SIN(tmp1))*fcut2*fcut3 + dfcutdr2 = pref*(-SIN(tmp2))*fcut1*fcut3 + dfcutdr3 = pref*(-SIN(tmp3))*fcut1*fcut2 + END IF + CASE (nnp_cut_tanh) + tmp1 = TANH(1.0_dp - r1/fcut) + tmp2 = TANH(1.0_dp - r2/fcut) + tmp3 = TANH(1.0_dp - r3/fcut) + fcut1 = tmp1**3 + fcut2 = tmp2**3 + fcut3 = tmp3**3 + ftot = fcut1*fcut2*fcut3 + IF (PRESENT(force)) THEN + pref = -3.0_dp/fcut + dfcutdr1 = pref*(tmp1**2 - tmp1**4)*fcut2*fcut3 + dfcutdr2 = pref*(tmp2**2 - tmp2**4)*fcut1*fcut3 + dfcutdr3 = pref*(tmp3**2 - tmp3**4)*fcut1*fcut2 + END IF + CASE DEFAULT + CPABORT("NNP| Cutoff function unknown") + END SELECT + + IF (PRESENT(force)) THEN + dr1dx(:) = rvect1(:)/r1 + dr2dx(:) = rvect2(:)/r2 + dr3dx(:) = rvect3(:)/r3 + END IF + + !loop over associated sym fncts + DO sf = 1, nnp%ang(ind)%symfgrp(s)%n_symf + m = nnp%ang(ind)%symfgrp(s)%symf(sf) + lam = nnp%ang(ind)%lam(m) !lambda + zeta = nnp%ang(ind)%zeta(m) !zeta + prefzeta = nnp%ang(ind)%prefzeta(m) ! 2**(1-zeta) + eta = nnp%ang(ind)%eta(m) !eta + + tmp = (1.0_dp + lam*costheta) + + IF (tmp <= 0.0_dp) THEN + sym(sf) = 0.0_dp + IF (PRESENT(force)) force(:, :, sf) = 0.0_dp + CYCLE + END IF + + ! Calculate symmetry function + ! Calculate angular symmetry function + ! ang = (1+lam*cos(theta_ijk))**zeta + i = NINT(zeta) + IF (1.0_dp*i == zeta) THEN + tmpzeta = tmp**(i - 1) ! integer power is a LOT faster + ELSE + tmpzeta = tmp**(zeta - 1.0_dp) + END IF + angular = tmpzeta*tmp + ! exponential part: + ! exp(-eta*(r1**2+r2**2+r3**2)) + symtmp = EXP(-eta*(rsqr1 + rsqr2 + rsqr3)) + + ! Partial derivatives (f/g)' = (f'g - fg')/g^2 + IF (PRESENT(force)) THEN + pref = zeta*(tmpzeta)/g**2 + DO i = 1, 3 + dfdx1(i) = -2.0_dp*lam*(rvect1(i) + rvect2(i)) + dfdx2(i) = 2.0_dp*lam*(rvect3(i) + rvect1(i)) + dfdx3(i) = 2.0_dp*lam*(rvect2(i) - rvect3(i)) + + tmp1 = 2.0_dp*r2*dr1dx(i) + tmp2 = 2.0_dp*r1*dr2dx(i) + dgdx1(i) = -(tmp1 + tmp2) + dgdx2(i) = tmp1 + dgdx3(i) = tmp2 + + dcosthetadx1(i) = dfdx1(i)*g - lam*f*dgdx1(i) + dcosthetadx2(i) = dfdx2(i)*g - lam*f*dgdx2(i) + dcosthetadx3(i) = dfdx3(i)*g - lam*f*dgdx3(i) + + dangulardx1(i) = pref*dcosthetadx1(i) + dangulardx2(i) = pref*dcosthetadx2(i) + dangulardx3(i) = pref*dcosthetadx3(i) + END DO + + ! Calculate partial derivatives of exponential part and distance + ! and combine partial derivatives to obtain force + pref = prefzeta + tmp = -2.0_dp*symtmp*eta + dsymdr1 = tmp*r1 + dsymdr2 = tmp*r2 + dsymdr3 = tmp*r3 + + ! G(r1,r2,r3) = pref*angular(r1,r2,r3)*exp(r1,r2,r3)*fcut(r1,r2,r3) + ! dG/dx1 = (dangular/dx1* exp * fcut + + ! angular * dexp/dx1* fcut + + ! angular * exp * dfcut/dx1)*pref + ! dr1/dx1 = -dr1/dx2 + tmp = pref*symtmp*ftot + tmp1 = pref*angular*(ftot*dsymdr1 + dfcutdr1*symtmp) + tmp2 = pref*angular*(ftot*dsymdr2 + dfcutdr2*symtmp) + tmp3 = pref*angular*(ftot*dsymdr3 + dfcutdr3*symtmp) + DO i = 1, 3 + force(i, 1, sf) = tmp*dangulardx1(i) + tmp1*dr1dx(i) + tmp2*dr2dx(i) + force(i, 2, sf) = tmp*dangulardx2(i) - tmp1*dr1dx(i) + tmp3*dr3dx(i) + force(i, 3, sf) = tmp*dangulardx3(i) - tmp2*dr2dx(i) - tmp3*dr3dx(i) + END DO + END IF + + ! Don't forget prefactor: 2**(1-ang%zeta) + pref = prefzeta + ! combine angular and exponential part with cutoff function + sym(sf) = pref*angular*symtmp*ftot + END DO + + END SUBROUTINE nnp_calc_ang + +! ************************************************************************************************** +!> \brief Sort element array according to atomic number +!> \param ele ... +!> \param nuc_ele ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_sort_ele(ele, nuc_ele) + CHARACTER(len=2), DIMENSION(:), INTENT(INOUT) :: ele + INTEGER, DIMENSION(:), INTENT(INOUT) :: nuc_ele + + CHARACTER(len=2) :: tmp_ele + INTEGER :: i, j, loc, minimum, tmp_nuc_ele + + ! Determine atomic number + DO i = 1, SIZE(ele) + CALL get_ptable_info(ele(i), number=nuc_ele(i)) + END DO + + ! Sort both arrays + DO i = 1, SIZE(ele) - 1 + minimum = nuc_ele(i) + loc = i + DO j = i + 1, SIZE(ele) + IF (nuc_ele(j) .LT. minimum) THEN + loc = j + minimum = nuc_ele(j) + END IF + END DO + tmp_nuc_ele = nuc_ele(i) + nuc_ele(i) = nuc_ele(loc) + nuc_ele(loc) = tmp_nuc_ele + + tmp_ele = ele(i) + ele(i) = ele(loc) + ele(loc) = tmp_ele + + END DO + + END SUBROUTINE nnp_sort_ele + +! ************************************************************************************************** +!> \brief Sort symmetry functions according to different criteria +!> \param nnp ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_sort_acsf(nnp) + TYPE(nnp_type), INTENT(INOUT) :: nnp + + INTEGER :: i, j, k, loc + + ! First sort is according to symmetry function type + ! This is done manually, since data structures are separate + ! Note: Bubble sort is OK here, since small sort + special + DO i = 1, nnp%n_ele + ! sort by cutoff + ! rad + DO j = 1, nnp%n_rad(i) - 1 + loc = j + DO k = j + 1, nnp%n_rad(i) + IF (nnp%rad(i)%funccut(loc) .GT. nnp%rad(i)%funccut(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swaprad(nnp%rad(i), j, loc) + END DO + + ! sort by eta + ! rad + DO j = 1, nnp%n_rad(i) - 1 + loc = j + DO k = j + 1, nnp%n_rad(i) + IF (nnp%rad(i)%funccut(loc) .EQ. nnp%rad(i)%funccut(k) .AND. & + nnp%rad(i)%eta(loc) .GT. nnp%rad(i)%eta(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swaprad(nnp%rad(i), j, loc) + END DO + + ! sort by rshift + ! rad + DO j = 1, nnp%n_rad(i) - 1 + loc = j + DO k = j + 1, nnp%n_rad(i) + IF (nnp%rad(i)%funccut(loc) .EQ. nnp%rad(i)%funccut(k) .AND. & + nnp%rad(i)%eta(loc) .EQ. nnp%rad(i)%eta(k) .AND. & + nnp%rad(i)%rs(loc) .GT. nnp%rad(i)%rs(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swaprad(nnp%rad(i), j, loc) + END DO + + ! sort by ele + ! rad + DO j = 1, nnp%n_rad(i) - 1 + loc = j + DO k = j + 1, nnp%n_rad(i) + IF (nnp%rad(i)%funccut(loc) .EQ. nnp%rad(i)%funccut(k) .AND. & + nnp%rad(i)%eta(loc) .EQ. nnp%rad(i)%eta(k) .AND. & + nnp%rad(i)%rs(loc) .EQ. nnp%rad(i)%rs(k) .AND. & + nnp%rad(i)%nuc_ele(loc) .GT. nnp%rad(i)%nuc_ele(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swaprad(nnp%rad(i), j, loc) + END DO + + ! ang + ! sort by cutoff + DO j = 1, nnp%n_ang(i) - 1 + loc = j + DO k = j + 1, nnp%n_ang(i) + IF (nnp%ang(i)%funccut(loc) .GT. nnp%ang(i)%funccut(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swapang(nnp%ang(i), j, loc) + END DO + + ! sort by eta + ! ang + DO j = 1, nnp%n_ang(i) - 1 + loc = j + DO k = j + 1, nnp%n_ang(i) + IF (nnp%ang(i)%funccut(loc) .EQ. nnp%ang(i)%funccut(k) .AND. & + nnp%ang(i)%eta(loc) .GT. nnp%ang(i)%eta(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swapang(nnp%ang(i), j, loc) + END DO + + ! sort by zeta + ! ang + DO j = 1, nnp%n_ang(i) - 1 + loc = j + DO k = j + 1, nnp%n_ang(i) + IF (nnp%ang(i)%funccut(loc) .EQ. nnp%ang(i)%funccut(k) .AND. & + nnp%ang(i)%eta(loc) .EQ. nnp%ang(i)%eta(k) .AND. & + nnp%ang(i)%zeta(loc) .GT. nnp%ang(i)%zeta(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swapang(nnp%ang(i), j, loc) + END DO + + ! sort by lambda + ! ang + DO j = 1, nnp%n_ang(i) - 1 + loc = j + DO k = j + 1, nnp%n_ang(i) + IF (nnp%ang(i)%funccut(loc) .EQ. nnp%ang(i)%funccut(k) .AND. & + nnp%ang(i)%eta(loc) .EQ. nnp%ang(i)%eta(k) .AND. & + nnp%ang(i)%zeta(loc) .EQ. nnp%ang(i)%zeta(k) .AND. & + nnp%ang(i)%lam(loc) .GT. nnp%ang(i)%lam(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swapang(nnp%ang(i), j, loc) + END DO + + ! sort by ele + ! ang, ele1 + DO j = 1, nnp%n_ang(i) - 1 + loc = j + DO k = j + 1, nnp%n_ang(i) + IF (nnp%ang(i)%funccut(loc) .EQ. nnp%ang(i)%funccut(k) .AND. & + nnp%ang(i)%eta(loc) .EQ. nnp%ang(i)%eta(k) .AND. & + nnp%ang(i)%zeta(loc) .EQ. nnp%ang(i)%zeta(k) .AND. & + nnp%ang(i)%lam(loc) .EQ. nnp%ang(i)%lam(k) .AND. & + nnp%ang(i)%nuc_ele1(loc) .GT. nnp%ang(i)%nuc_ele1(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swapang(nnp%ang(i), j, loc) + END DO + ! ang, ele2 + DO j = 1, nnp%n_ang(i) - 1 + loc = j + DO k = j + 1, nnp%n_ang(i) + IF (nnp%ang(i)%funccut(loc) .EQ. nnp%ang(i)%funccut(k) .AND. & + nnp%ang(i)%eta(loc) .EQ. nnp%ang(i)%eta(k) .AND. & + nnp%ang(i)%zeta(loc) .EQ. nnp%ang(i)%zeta(k) .AND. & + nnp%ang(i)%lam(loc) .EQ. nnp%ang(i)%lam(k) .AND. & + nnp%ang(i)%nuc_ele1(loc) .EQ. nnp%ang(i)%nuc_ele1(k) .AND. & + nnp%ang(i)%nuc_ele2(loc) .GT. nnp%ang(i)%nuc_ele2(k)) THEN + loc = k + END IF + END DO + ! swap symfnct + CALL nnp_swapang(nnp%ang(i), j, loc) + END DO + END DO + + END SUBROUTINE nnp_sort_acsf + +! ************************************************************************************************** +!> \brief Swap two radial symmetry functions +!> \param rad ... +!> \param i ... +!> \param j ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_swaprad(rad, i, j) + TYPE(nnp_acsf_rad_type), INTENT(INOUT) :: rad + INTEGER, INTENT(IN) :: i, j + + CHARACTER(len=2) :: tmpc + INTEGER :: tmpi + REAL(KIND=dp) :: tmpr + + tmpr = rad%funccut(i) + rad%funccut(i) = rad%funccut(j) + rad%funccut(j) = tmpr + + tmpr = rad%eta(i) + rad%eta(i) = rad%eta(j) + rad%eta(j) = tmpr + + tmpr = rad%rs(i) + rad%rs(i) = rad%rs(j) + rad%rs(j) = tmpr + + tmpc = rad%ele(i) + rad%ele(i) = rad%ele(j) + rad%ele(j) = tmpc + + tmpi = rad%nuc_ele(i) + rad%nuc_ele(i) = rad%nuc_ele(j) + rad%nuc_ele(j) = tmpi + + END SUBROUTINE nnp_swaprad + +! ************************************************************************************************** +!> \brief Swap two angular symmetry functions +!> \param ang ... +!> \param i ... +!> \param j ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_swapang(ang, i, j) + TYPE(nnp_acsf_ang_type), INTENT(INOUT) :: ang + INTEGER, INTENT(IN) :: i, j + + CHARACTER(len=2) :: tmpc + INTEGER :: tmpi + REAL(KIND=dp) :: tmpr + + tmpr = ang%funccut(i) + ang%funccut(i) = ang%funccut(j) + ang%funccut(j) = tmpr + + tmpr = ang%eta(i) + ang%eta(i) = ang%eta(j) + ang%eta(j) = tmpr + + tmpr = ang%zeta(i) + ang%zeta(i) = ang%zeta(j) + ang%zeta(j) = tmpr + + tmpr = ang%prefzeta(i) + ang%prefzeta(i) = ang%prefzeta(j) + ang%prefzeta(j) = tmpr + + tmpr = ang%lam(i) + ang%lam(i) = ang%lam(j) + ang%lam(j) = tmpr + + tmpc = ang%ele1(i) + ang%ele1(i) = ang%ele1(j) + ang%ele1(j) = tmpc + + tmpi = ang%nuc_ele1(i) + ang%nuc_ele1(i) = ang%nuc_ele1(j) + ang%nuc_ele1(j) = tmpi + + tmpc = ang%ele2(i) + ang%ele2(i) = ang%ele2(j) + ang%ele2(j) = tmpc + + tmpi = ang%nuc_ele2(i) + ang%nuc_ele2(i) = ang%nuc_ele2(j) + ang%nuc_ele2(j) = tmpi + + END SUBROUTINE nnp_swapang + +! ************************************************************************************************** +!> \brief Initialize symmetry function groups +!> \param nnp ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_init_acsf_groups(nnp) + + TYPE(nnp_type), INTENT(INOUT) :: nnp + + INTEGER :: ang, i, j, k, rad, s + REAL(KIND=dp) :: funccut + + !find out how many symmetry functions groups are needed + DO i = 1, nnp%n_ele + nnp%rad(i)%n_symfgrp = 0 + nnp%ang(i)%n_symfgrp = 0 + !search radial symmetry functions + DO j = 1, nnp%n_ele + funccut = -1.0_dp + DO s = 1, nnp%n_rad(i) + IF (nnp%rad(i)%ele(s) == nnp%ele(j)) THEN + IF (ABS(nnp%rad(i)%funccut(s) - funccut) > 1.0e-5_dp) THEN + nnp%rad(i)%n_symfgrp = nnp%rad(i)%n_symfgrp + 1 + funccut = nnp%rad(i)%funccut(s) + END IF + END IF + END DO + END DO + !search angular symmetry functions + DO j = 1, nnp%n_ele + DO k = j, nnp%n_ele + funccut = -1.0_dp + DO s = 1, nnp%n_ang(i) + IF ((nnp%ang(i)%ele1(s) == nnp%ele(j) .AND. & + nnp%ang(i)%ele2(s) == nnp%ele(k)) .OR. & + (nnp%ang(i)%ele1(s) == nnp%ele(k) .AND. & + nnp%ang(i)%ele2(s) == nnp%ele(j))) THEN + IF (ABS(nnp%ang(i)%funccut(s) - funccut) > 1.0e-5_dp) THEN + nnp%ang(i)%n_symfgrp = nnp%ang(i)%n_symfgrp + 1 + funccut = nnp%ang(i)%funccut(s) + END IF + END IF + END DO + END DO + END DO + END DO + + !allocate memory for symmetry functions group + DO i = 1, nnp%n_ele + ALLOCATE (nnp%rad(i)%symfgrp(nnp%rad(i)%n_symfgrp)) + ALLOCATE (nnp%ang(i)%symfgrp(nnp%ang(i)%n_symfgrp)) + DO j = 1, nnp%rad(i)%n_symfgrp + nnp%rad(i)%symfgrp(j)%n_symf = 0 + END DO + DO j = 1, nnp%ang(i)%n_symfgrp + nnp%ang(i)%symfgrp(j)%n_symf = 0 + END DO + END DO + + !init symmetry functions group + DO i = 1, nnp%n_ele + rad = 0 + ang = 0 + DO j = 1, nnp%n_ele + funccut = -1.0_dp + DO s = 1, nnp%n_rad(i) + IF (nnp%rad(i)%ele(s) == nnp%ele(j)) THEN + IF (ABS(nnp%rad(i)%funccut(s) - funccut) > 1.0e-5_dp) THEN + rad = rad + 1 + funccut = nnp%rad(i)%funccut(s) + nnp%rad(i)%symfgrp(rad)%cutoff = funccut + ALLOCATE (nnp%rad(i)%symfgrp(rad)%ele(1)) + ALLOCATE (nnp%rad(i)%symfgrp(rad)%ele_ind(1)) + nnp%rad(i)%symfgrp(rad)%ele(1) = nnp%ele(j) + nnp%rad(i)%symfgrp(rad)%ele_ind(1) = j + END IF + nnp%rad(i)%symfgrp(rad)%n_symf = nnp%rad(i)%symfgrp(rad)%n_symf + 1 + END IF + END DO + END DO + DO j = 1, nnp%n_ele + DO k = j, nnp%n_ele + funccut = -1.0_dp + DO s = 1, nnp%n_ang(i) + IF ((nnp%ang(i)%ele1(s) == nnp%ele(j) .AND. & + nnp%ang(i)%ele2(s) == nnp%ele(k)) .OR. & + (nnp%ang(i)%ele1(s) == nnp%ele(k) .AND. & + nnp%ang(i)%ele2(s) == nnp%ele(j))) THEN + IF (ABS(nnp%ang(i)%funccut(s) - funccut) > 1.0e-5_dp) THEN + ang = ang + 1 + funccut = nnp%ang(i)%funccut(s) + nnp%ang(i)%symfgrp(ang)%cutoff = funccut + ALLOCATE (nnp%ang(i)%symfgrp(ang)%ele(2)) + ALLOCATE (nnp%ang(i)%symfgrp(ang)%ele_ind(2)) + nnp%ang(i)%symfgrp(ang)%ele(1) = nnp%ele(j) + nnp%ang(i)%symfgrp(ang)%ele(2) = nnp%ele(k) + nnp%ang(i)%symfgrp(ang)%ele_ind(1) = j + nnp%ang(i)%symfgrp(ang)%ele_ind(2) = k + END IF + nnp%ang(i)%symfgrp(ang)%n_symf = nnp%ang(i)%symfgrp(ang)%n_symf + 1 + END IF + END DO + END DO + END DO + END DO + + !add symmetry functions to associated groups + DO i = 1, nnp%n_ele + DO j = 1, nnp%rad(i)%n_symfgrp + ALLOCATE (nnp%rad(i)%symfgrp(j)%symf(nnp%rad(i)%symfgrp(j)%n_symf)) + rad = 0 + DO s = 1, nnp%n_rad(i) + IF (nnp%rad(i)%ele(s) == nnp%rad(i)%symfgrp(j)%ele(1)) THEN + IF (ABS(nnp%rad(i)%funccut(s) - nnp%rad(i)%symfgrp(j)%cutoff) < 1.0e-7_dp) THEN + rad = rad + 1 + nnp%rad(i)%symfgrp(j)%symf(rad) = s + END IF + END IF + END DO + END DO + DO j = 1, nnp%ang(i)%n_symfgrp + ALLOCATE (nnp%ang(i)%symfgrp(j)%symf(nnp%ang(i)%symfgrp(j)%n_symf)) + ang = 0 + DO s = 1, nnp%n_ang(i) + IF ((nnp%ang(i)%ele1(s) == nnp%ang(i)%symfgrp(j)%ele(1) .AND. & + nnp%ang(i)%ele2(s) == nnp%ang(i)%symfgrp(j)%ele(2)) .OR. & + (nnp%ang(i)%ele1(s) == nnp%ang(i)%symfgrp(j)%ele(2) .AND. & + nnp%ang(i)%ele2(s) == nnp%ang(i)%symfgrp(j)%ele(1))) THEN + IF (ABS(nnp%ang(i)%funccut(s) - nnp%ang(i)%symfgrp(j)%cutoff) < 1.0e-7_dp) THEN + ang = ang + 1 + nnp%ang(i)%symfgrp(j)%symf(ang) = s + END IF + END IF + END DO + END DO + END DO + + END SUBROUTINE nnp_init_acsf_groups + +! ************************************************************************************************** +!> \brief Write symmetry function information +!> \param nnp ... +!> \param para_env ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_write_acsf(nnp, para_env) + TYPE(nnp_type), INTENT(INOUT) :: nnp + TYPE(cp_para_env_type), POINTER :: para_env + + CHARACTER(len=default_string_length) :: my_label + INTEGER :: i, j, unit_nr + TYPE(cp_logger_type), POINTER :: logger + + NULLIFY (logger) + logger => cp_get_default_logger() + + my_label = "NNP| " + IF (para_env%ionode) THEN + unit_nr = cp_logger_get_default_unit_nr(logger) + WRITE (unit_nr, '(1X,A,1X,10(I2,1X))') TRIM(my_label)//" Activation functions:", nnp%actfnct(:) + DO i = 1, nnp%n_ele + WRITE (unit_nr, *) TRIM(my_label)//" short range atomic symmetry functions element "// & + nnp%ele(i)//":" + DO j = 1, nnp%n_rad(i) + WRITE (unit_nr, '(1X,A,1X,I3,1X,A2,1X,I2,1X,A2,11X,3(F6.3,1X))') TRIM(my_label), j, nnp%ele(i), 2, & + nnp%rad(i)%ele(j), nnp%rad(i)%eta(j), & + nnp%rad(i)%rs(j), nnp%rad(i)%funccut(j) + END DO + DO j = 1, nnp%n_ang(i) + WRITE (unit_nr, '(1X,A,1X,I3,1X,A2,1X,I2,2(1X,A2),1X,4(F6.3,1X))') & + TRIM(my_label), j, nnp%ele(i), 3, & + nnp%ang(i)%ele1(j), nnp%ang(i)%ele2(j), & + nnp%ang(i)%eta(j), nnp%ang(i)%lam(j), & + nnp%ang(i)%zeta(j), nnp%ang(i)%funccut(j) + END DO + END DO + END IF + + END SUBROUTINE nnp_write_acsf + +! ************************************************************************************************** +!> \brief Create neighbor object +!> \param nnp ... +!> \param ind ... +!> \param nat ... +!> \param neighbor ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_neighbor_create(nnp, ind, nat, neighbor) + + TYPE(nnp_type), INTENT(IN) :: nnp + INTEGER, INTENT(IN) :: ind, nat + TYPE(nnp_neighbor_type), INTENT(INOUT) :: neighbor + + INTEGER :: n + + CALL nnp_compute_pbc_copies(neighbor%pbc_copies, nnp%cell_ref, nnp%max_cut) + n = (SUM(neighbor%pbc_copies) + 1)*nat + ALLOCATE (neighbor%dist_rad(4, n, nnp%rad(ind)%n_symfgrp)) + ALLOCATE (neighbor%dist_ang1(4, n, nnp%ang(ind)%n_symfgrp)) + ALLOCATE (neighbor%dist_ang2(4, n, nnp%ang(ind)%n_symfgrp)) + ALLOCATE (neighbor%ind_rad(n, nnp%rad(ind)%n_symfgrp)) + ALLOCATE (neighbor%ind_ang1(n, nnp%ang(ind)%n_symfgrp)) + ALLOCATE (neighbor%ind_ang2(n, nnp%ang(ind)%n_symfgrp)) + ALLOCATE (neighbor%n_rad(nnp%rad(ind)%n_symfgrp)) + ALLOCATE (neighbor%n_ang1(nnp%ang(ind)%n_symfgrp)) + ALLOCATE (neighbor%n_ang2(nnp%ang(ind)%n_symfgrp)) + neighbor%n_rad(:) = 0 + neighbor%n_ang1(:) = 0 + neighbor%n_ang2(:) = 0 + + END SUBROUTINE nnp_neighbor_create + +! ************************************************************************************************** +!> \brief Destroy neighbor object +!> \param neighbor ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_neighbor_release(neighbor) + + TYPE(nnp_neighbor_type), INTENT(INOUT) :: neighbor + + DEALLOCATE (neighbor%dist_rad) + DEALLOCATE (neighbor%dist_ang1) + DEALLOCATE (neighbor%dist_ang2) + DEALLOCATE (neighbor%ind_rad) + DEALLOCATE (neighbor%ind_ang1) + DEALLOCATE (neighbor%ind_ang2) + DEALLOCATE (neighbor%n_rad) + DEALLOCATE (neighbor%n_ang1) + DEALLOCATE (neighbor%n_ang2) + + END SUBROUTINE nnp_neighbor_release + +! ************************************************************************************************** +!> \brief Generate neighboring list for an atomic configuration +!> \param nnp ... +!> \param neighbor ... +!> \param i ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_compute_neighbors(nnp, neighbor, i) + + TYPE(nnp_type), INTENT(IN) :: nnp + TYPE(nnp_neighbor_type), INTENT(INOUT) :: neighbor + INTEGER, INTENT(IN) :: i + + INTEGER :: c1, c2, c3, ind, j, s + INTEGER, DIMENSION(3) :: nl + REAL(KIND=dp) :: norm + REAL(KIND=dp), DIMENSION(3) :: dr + + ind = nnp%ele_ind(i) + + DO j = 1, nnp%num_atoms + DO c1 = 1, 2*neighbor%pbc_copies(1) + 1 + nl(1) = -neighbor%pbc_copies(1) + c1 - 1 + DO c2 = 1, 2*neighbor%pbc_copies(2) + 1 + nl(2) = -neighbor%pbc_copies(2) + c2 - 1 + DO c3 = 1, 2*neighbor%pbc_copies(3) + 1 + nl(3) = -neighbor%pbc_copies(3) + c3 - 1 + IF (j == i .AND. nl(1) == 0 .AND. nl(2) == 0 .AND. nl(3) == 0) CYCLE + dr(:) = nnp%coord(:, i) - nnp%coord(:, j) + !Apply pbc, but subtract nl boxes from periodic image + dr = pbc(dr, nnp%cell_ref, nl) + norm = NORM2(dr(:)) + DO s = 1, nnp%rad(ind)%n_symfgrp + IF (nnp%ele_ind(j) == nnp%rad(ind)%symfgrp(s)%ele_ind(1)) THEN + IF (norm < nnp%rad(ind)%symfgrp(s)%cutoff) THEN + neighbor%n_rad(s) = neighbor%n_rad(s) + 1 + neighbor%ind_rad(neighbor%n_rad(s), s) = j + neighbor%dist_rad(1:3, neighbor%n_rad(s), s) = dr(:) + neighbor%dist_rad(4, neighbor%n_rad(s), s) = norm + END IF + END IF + END DO + DO s = 1, nnp%ang(ind)%n_symfgrp + IF (norm < nnp%ang(ind)%symfgrp(s)%cutoff) THEN + IF (nnp%ele_ind(j) == nnp%ang(ind)%symfgrp(s)%ele_ind(1)) THEN + neighbor%n_ang1(s) = neighbor%n_ang1(s) + 1 + neighbor%ind_ang1(neighbor%n_ang1(s), s) = j + neighbor%dist_ang1(1:3, neighbor%n_ang1(s), s) = dr(:) + neighbor%dist_ang1(4, neighbor%n_ang1(s), s) = norm + END IF + IF (nnp%ele_ind(j) == nnp%ang(ind)%symfgrp(s)%ele_ind(2)) THEN + neighbor%n_ang2(s) = neighbor%n_ang2(s) + 1 + neighbor%ind_ang2(neighbor%n_ang2(s), s) = j + neighbor%dist_ang2(1:3, neighbor%n_ang2(s), s) = dr(:) + neighbor%dist_ang2(4, neighbor%n_ang2(s), s) = norm + END IF + END IF + END DO + END DO + END DO + END DO + END DO + + END SUBROUTINE nnp_compute_neighbors + +! ************************************************************************************************** +!> \brief Determine required pbc copies for small cells +!> \param pbc_copies ... +!> \param cell ... +!> \param cutoff ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_compute_pbc_copies(pbc_copies, cell, cutoff) + INTEGER, DIMENSION(3), INTENT(INOUT) :: pbc_copies + TYPE(cell_type), INTENT(IN), POINTER :: cell + REAL(KIND=dp), INTENT(IN) :: cutoff + + REAL(KIND=dp) :: proja, projb, projc + REAL(KIND=dp), DIMENSION(3) :: axb, axc, bxc + + axb(1) = cell%hmat(2, 1)*cell%hmat(3, 2) - cell%hmat(3, 1)*cell%hmat(2, 2) + axb(2) = cell%hmat(3, 1)*cell%hmat(1, 2) - cell%hmat(1, 1)*cell%hmat(3, 2) + axb(3) = cell%hmat(1, 1)*cell%hmat(2, 2) - cell%hmat(2, 1)*cell%hmat(1, 2) + axb(:) = axb(:)/NORM2(axb(:)) + + axc(1) = cell%hmat(2, 1)*cell%hmat(3, 3) - cell%hmat(3, 1)*cell%hmat(2, 3) + axc(2) = cell%hmat(3, 1)*cell%hmat(1, 3) - cell%hmat(1, 1)*cell%hmat(3, 3) + axc(3) = cell%hmat(1, 1)*cell%hmat(2, 3) - cell%hmat(2, 1)*cell%hmat(1, 3) + axc(:) = axc(:)/NORM2(axc(:)) + + bxc(1) = cell%hmat(2, 2)*cell%hmat(3, 3) - cell%hmat(3, 2)*cell%hmat(2, 3) + bxc(2) = cell%hmat(3, 2)*cell%hmat(1, 3) - cell%hmat(1, 2)*cell%hmat(3, 3) + bxc(3) = cell%hmat(1, 2)*cell%hmat(2, 3) - cell%hmat(2, 2)*cell%hmat(1, 3) + bxc(:) = bxc(:)/NORM2(bxc(:)) + + proja = ABS(SUM(cell%hmat(:, 1)*bxc(:)))*0.5_dp + projb = ABS(SUM(cell%hmat(:, 2)*axc(:)))*0.5_dp + projc = ABS(SUM(cell%hmat(:, 3)*axb(:)))*0.5_dp + + pbc_copies(:) = 0 + DO WHILE ((pbc_copies(1) + 1)*proja <= cutoff) + pbc_copies(1) = pbc_copies(1) + 1 + END DO + DO WHILE ((pbc_copies(2) + 1)*projb <= cutoff) + pbc_copies(2) = pbc_copies(2) + 1 + END DO + DO WHILE ((pbc_copies(3) + 1)*projc <= cutoff) + pbc_copies(3) = pbc_copies(3) + 1 + END DO + ! Apply non periodic setting + pbc_copies(:) = pbc_copies(:)*cell%perd(:) + + END SUBROUTINE nnp_compute_pbc_copies + +END MODULE nnp_acsf diff --git a/src/nnp_environment.F b/src/nnp_environment.F new file mode 100644 index 0000000000..f2e16f540f --- /dev/null +++ b/src/nnp_environment.F @@ -0,0 +1,741 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2020 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Methods dealing with Neural Network potentials +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** +MODULE nnp_environment + + USE atomic_kind_types, ONLY: atomic_kind_type + USE bibliography, ONLY: Behler2007,& + Behler2011,& + Schran2020a,& + Schran2020b,& + cite_reference + USE cell_methods, ONLY: read_cell,& + write_cell + USE cell_types, ONLY: cell_release,& + cell_type,& + get_cell + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type + USE cp_para_types, ONLY: cp_para_env_type + USE cp_parser_methods, ONLY: parser_read_line,& + parser_search_string + USE cp_parser_types, ONLY: cp_parser_type,& + parser_create,& + parser_release,& + parser_reset + USE cp_subsys_methods, ONLY: cp_subsys_create + USE cp_subsys_types, ONLY: cp_subsys_release,& + cp_subsys_set,& + cp_subsys_type + USE distribution_1d_types, ONLY: distribution_1d_release,& + distribution_1d_type + USE distribution_methods, ONLY: distribute_molecules_1d + USE input_section_types, ONLY: section_vals_get,& + section_vals_get_subs_vals,& + section_vals_type,& + section_vals_val_get + USE kinds, ONLY: default_path_length,& + dp + USE molecule_kind_types, ONLY: molecule_kind_type,& + write_molecule_kind_set + USE molecule_types, ONLY: molecule_type + USE nnp_acsf, ONLY: nnp_init_acsf_groups,& + nnp_sort_acsf,& + nnp_sort_ele,& + nnp_write_acsf + USE nnp_environment_types, ONLY: & + nnp_actfnct_cos, nnp_actfnct_exp, nnp_actfnct_gaus, nnp_actfnct_invsig, nnp_actfnct_lin, & + nnp_actfnct_quad, nnp_actfnct_sig, nnp_actfnct_softplus, nnp_actfnct_tanh, nnp_env_set, & + nnp_type + USE nnp_model, ONLY: nnp_write_arc + USE particle_methods, ONLY: write_fist_particle_coordinates,& + write_particle_distances,& + write_structure_data + USE particle_types, ONLY: particle_type + USE periodic_table, ONLY: get_ptable_info +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .TRUE. + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nnp_environment' + + PUBLIC :: nnp_init + +CONTAINS + +! ************************************************************************************************** +!> \brief Read and initialize all the information for neural network potentials +!> \param nnp_env ... +!> \param root_section ... +!> \param para_env ... +!> \param force_env_section ... +!> \param subsys_section ... +!> \param use_motion_section ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_init(nnp_env, root_section, para_env, force_env_section, subsys_section, & + use_motion_section) + TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env + TYPE(section_vals_type), INTENT(IN), POINTER :: root_section + TYPE(cp_para_env_type), INTENT(IN), POINTER :: para_env + TYPE(section_vals_type), INTENT(INOUT), POINTER :: force_env_section, subsys_section + LOGICAL, INTENT(IN) :: use_motion_section + + CHARACTER(len=*), PARAMETER :: routineN = 'nnp_init', routineP = moduleN//':'//routineN + + INTEGER :: handle + LOGICAL :: explicit, use_ref_cell + REAL(KIND=dp), DIMENSION(3) :: abc + TYPE(cell_type), POINTER :: cell, cell_ref + TYPE(cp_subsys_type), POINTER :: subsys + TYPE(section_vals_type), POINTER :: cell_section, nnp_section + + CALL timeset(routineN, handle) + CALL cite_reference(Behler2007) + CALL cite_reference(Behler2011) + CALL cite_reference(Schran2020a) + CALL cite_reference(Schran2020b) + + CPASSERT(ASSOCIATED(nnp_env)) + + NULLIFY (cell_section, nnp_section, cell, cell_ref, subsys) + + IF (.NOT. ASSOCIATED(subsys_section)) THEN + subsys_section => section_vals_get_subs_vals(force_env_section, "SUBSYS") + END IF + cell_section => section_vals_get_subs_vals(subsys_section, "CELL") + nnp_section => section_vals_get_subs_vals(force_env_section, "NNP") + CALL section_vals_get(nnp_section, explicit=explicit) + IF (.NOT. explicit) THEN + CPWARN("NNP section not explicitly stated. Using default file names.") + END IF + + CALL nnp_env_set(nnp_env=nnp_env, nnp_input=nnp_section, & + force_env_input=force_env_section) + + CALL read_cell(cell=cell, cell_ref=cell_ref, use_ref_cell=use_ref_cell, cell_section=cell_section, & + para_env=para_env) + CALL get_cell(cell=cell, abc=abc) + CALL write_cell(cell=cell, subsys_section=subsys_section) + + CALL cp_subsys_create(subsys, para_env, root_section, & + force_env_section=force_env_section, subsys_section=subsys_section, & + use_motion_section=use_motion_section) + + CALL nnp_init_subsys(nnp_env=nnp_env, subsys=subsys, cell=cell, & + cell_ref=cell_ref, use_ref_cell=use_ref_cell, & + subsys_section=subsys_section) + + CALL cell_release(cell) + CALL cell_release(cell_ref) + CALL cp_subsys_release(subsys) + + CALL timestop(handle) + + END SUBROUTINE nnp_init + +! ************************************************************************************************** +!> \brief Read and initialize all the information for neural network potentials +!> \param nnp_env ... +!> \param subsys ... +!> \param cell ... +!> \param cell_ref ... +!> \param use_ref_cell ... +!> \param subsys_section ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_init_subsys(nnp_env, subsys, cell, cell_ref, use_ref_cell, subsys_section) + TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env + TYPE(cp_subsys_type), INTENT(IN), POINTER :: subsys + TYPE(cell_type), INTENT(INOUT), POINTER :: cell, cell_ref + LOGICAL, INTENT(IN) :: use_ref_cell + TYPE(section_vals_type), INTENT(IN), POINTER :: subsys_section + + CHARACTER(len=*), PARAMETER :: routineN = 'nnp_init_subsys', & + routineP = moduleN//':'//routineN + + INTEGER :: handle, natom + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(distribution_1d_type), POINTER :: local_molecules, local_particles + TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set + TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + + CALL timeset(routineN, handle) + + NULLIFY (atomic_kind_set, molecule_kind_set, particle_set, molecule_set, & + local_molecules, local_particles) + + particle_set => subsys%particles%els + atomic_kind_set => subsys%atomic_kinds%els + molecule_kind_set => subsys%molecule_kinds%els + molecule_set => subsys%molecules%els + + !Print the molecule kind set + CALL write_molecule_kind_set(molecule_kind_set, subsys_section) + + !Print the atomic coordinates + CALL write_fist_particle_coordinates(particle_set, subsys_section, & + charges=Null()) + CALL write_particle_distances(particle_set, cell=cell, & + subsys_section=subsys_section) + CALL write_structure_data(particle_set, cell=cell, & + input_section=subsys_section) + + !Distribute molecules and atoms using the new data structures + CALL distribute_molecules_1d(atomic_kind_set=atomic_kind_set, & + particle_set=particle_set, & + local_particles=local_particles, & + molecule_kind_set=molecule_kind_set, & + molecule_set=molecule_set, & + local_molecules=local_molecules, & + force_env_section=nnp_env%force_env_input) + + natom = SIZE(particle_set) + + ALLOCATE (nnp_env%nnp_forces(3, natom)) + + nnp_env%nnp_forces(:, :) = 0.0_dp + + nnp_env%nnp_potential_energy = 0.0_dp + + ! Set up arrays for calculation: + nnp_env%num_atoms = natom + ALLOCATE (nnp_env%ele_ind(natom)) + ALLOCATE (nnp_env%nuc_atoms(natom)) + ALLOCATE (nnp_env%coord(3, natom)) + ALLOCATE (nnp_env%atoms(natom)) + ALLOCATE (nnp_env%sort(natom)) + ALLOCATE (nnp_env%sort_inv(natom)) + + CALL cp_subsys_set(subsys, cell=cell) + + CALL nnp_env_set(nnp_env=nnp_env, subsys=subsys, & + cell_ref=cell_ref, use_ref_cell=use_ref_cell, & + local_molecules=local_molecules, & + local_particles=local_particles) + + CALL distribution_1d_release(local_particles) + CALL distribution_1d_release(local_molecules) + + CALL nnp_init_model(nnp_env=nnp_env) + + CALL timestop(handle) + + END SUBROUTINE nnp_init_subsys + +! ************************************************************************************************** +!> \brief Initialize the Neural Network Potential +!> \param nnp_env ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_init_model(nnp_env) + TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env + + CHARACTER(len=*), PARAMETER :: routineN = 'nnp_init_model', routineP = moduleN//':'//routineN + INTEGER, PARAMETER :: def_str_len = 256, & + default_path_length = 256 + + CHARACTER(len=1), ALLOCATABLE, DIMENSION(:) :: cactfnct + CHARACTER(len=2) :: ele + CHARACTER(len=def_str_len) :: dummy, line + CHARACTER(len=default_path_length) :: base_name, file_name + INTEGER :: handle, i, i_com, iweight, j, k, l, & + n_weight, nele, nuc_ele, symfnct_type, & + unit_nr + LOGICAL :: at_end, atom_e_found, explicit, first, & + found + REAL(KIND=dp) :: energy + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: weights + REAL(KIND=dp), DIMENSION(:), POINTER :: work + TYPE(cp_logger_type), POINTER :: logger + TYPE(cp_parser_type), POINTER :: parser + TYPE(section_vals_type), POINTER :: bias_section, model_section + + CALL timeset(routineN, handle) + + NULLIFY (parser, logger) + + logger => cp_get_default_logger() + + IF (logger%para_env%ionode) THEN + unit_nr = cp_logger_get_default_unit_nr(logger) + WRITE (unit_nr, *) "" + WRITE (unit_nr, *) "NNP| Neural Network Potential Force Environment" + END IF + + model_section => section_vals_get_subs_vals(nnp_env%nnp_input, "MODEL") + CALL section_vals_get(model_section, n_repetition=nnp_env%n_committee) + ALLOCATE (nnp_env%atomic_energy(nnp_env%num_atoms, nnp_env%n_committee)) + ALLOCATE (nnp_env%committee_energy(nnp_env%n_committee)) + ALLOCATE (nnp_env%myforce(3, nnp_env%num_atoms, nnp_env%n_committee)) + ALLOCATE (nnp_env%committee_forces(3, nnp_env%num_atoms, nnp_env%n_committee)) + + CALL section_vals_val_get(nnp_env%nnp_input, "NNP_INPUT_FILE_NAME", c_val=file_name) + CALL parser_create(parser, file_name, para_env=logger%para_env) + + ! read number of elements and cut_type and check for scale and center + nnp_env%scale_acsf = .FALSE. + ! Defaults for scale min and max: + nnp_env%scmin = 0.0_dp + nnp_env%scmax = 1.0_dp + nnp_env%center_acsf = .FALSE. + nnp_env%normnodes = .FALSE. + nnp_env%n_hlayer = 0 + + IF (logger%para_env%ionode) THEN + unit_nr = cp_logger_get_default_unit_nr(logger) + WRITE (unit_nr, *) "NNP| Reading NNP input from file: ", TRIM(file_name) + END IF + + CALL parser_search_string(parser, "number_of_elements", .TRUE., found, line, & + search_from_begin_of_file=.TRUE.) + IF (found) THEN + READ (line, *) dummy, nnp_env%n_ele + ELSE + CPABORT("NNP| number of elements missing in NNP_INPUT_FILE") + END IF + + CALL parser_search_string(parser, "scale_symmetry_functions", .TRUE., found, & + search_from_begin_of_file=.TRUE.) + nnp_env%scale_acsf = found + + CALL parser_search_string(parser, "scale_symmetry_functions_sigma", .TRUE., found, & + search_from_begin_of_file=.TRUE.) + IF (found) CPABORT("NNP| Option scale_symmetry_functions_sigma not yet supported.") + + CALL parser_search_string(parser, "scale_min_short_atomic", .TRUE., found, line, & + search_from_begin_of_file=.TRUE.) + IF (found) READ (line, *) dummy, nnp_env%scmin + + CALL parser_search_string(parser, "scale_max_short_atomic", .TRUE., found, line, & + search_from_begin_of_file=.TRUE.) + IF (found) READ (line, *) dummy, nnp_env%scmax + + CALL parser_search_string(parser, "center_symmetry_functions", .TRUE., found, & + search_from_begin_of_file=.TRUE.) + nnp_env%center_acsf = found + + CALL parser_search_string(parser, "normalize_nodes", .TRUE., found, & + search_from_begin_of_file=.TRUE.) + nnp_env%normnodes = found + + CALL parser_search_string(parser, "cutoff_type", .TRUE., found, line, & + search_from_begin_of_file=.TRUE.) + IF (found) THEN + READ (line, *) dummy, nnp_env%cut_type + ELSE + CPABORT("NNP| no cutoff type specified in NNP_INPUT_FILE") + END IF + + CALL parser_search_string(parser, "global_hidden_layers_short", .TRUE., found, line, & + search_from_begin_of_file=.TRUE.) + IF (found) THEN + READ (line, *) dummy, nnp_env%n_hlayer + ELSE + CPABORT("NNP| number of hidden layers missing in NNP_INPUT_FILE") + END IF + nnp_env%n_layer = nnp_env%n_hlayer + 2 + + nele = nnp_env%n_ele + ALLOCATE (nnp_env%rad(nele)) + ALLOCATE (nnp_env%ang(nele)) + ALLOCATE (nnp_env%n_rad(nele)) + ALLOCATE (nnp_env%n_ang(nele)) + ALLOCATE (nnp_env%actfnct(nnp_env%n_hlayer + 1)) + ALLOCATE (cactfnct(nnp_env%n_hlayer + 1)) + ALLOCATE (nnp_env%ele(nele)) + ALLOCATE (nnp_env%nuc_ele(nele)) + ALLOCATE (nnp_env%arc(nele)) + DO i = 1, nele + ALLOCATE (nnp_env%arc(i)%layer(nnp_env%n_layer)) + ALLOCATE (nnp_env%arc(i)%n_nodes(nnp_env%n_layer)) + END DO + ALLOCATE (nnp_env%n_hnodes(nnp_env%n_hlayer)) + ALLOCATE (nnp_env%atom_energies(nele)) + nnp_env%atom_energies = 0.0_dp + + ! read elements, broadcast and sort + CALL parser_reset(parser) + DO + CALL parser_search_string(parser, "elements", .TRUE., found, line) + IF (found) THEN + READ (line, *) dummy + IF (TRIM(ADJUSTL(dummy)) == "elements") THEN + READ (line, *) dummy, nnp_env%ele(:) + CALL nnp_sort_ele(nnp_env%ele, nnp_env%nuc_ele) + EXIT + END IF + ELSE + CPABORT("NNP| elements not specified in NNP_INPUT_FILE") + END IF + END DO + + CALL parser_search_string(parser, "remove_atom_energies", .TRUE., atom_e_found, & + search_from_begin_of_file=.TRUE.) + + IF (atom_e_found) THEN + CALL parser_reset(parser) + i = 0 + DO + CALL parser_search_string(parser, "atom_energy", .TRUE., found, line) + IF (found) THEN + READ (line, *) dummy, ele, energy + DO j = 1, nele + IF (nnp_env%ele(j) == TRIM(ele)) THEN + i = i + 1 + nnp_env%atom_energies(j) = energy + END IF + END DO + IF (i == nele) EXIT + ELSE + CPABORT("NNP| atom energies are not specified") + END IF + END DO + END IF + + CALL parser_search_string(parser, "global_nodes_short", .TRUE., found, line, & + search_from_begin_of_file=.TRUE.) + IF (found) THEN + READ (line, *) dummy, nnp_env%n_hnodes(:) + ELSE + CPABORT("NNP| global_nodes_short not specified in NNP_INPUT_FILE") + END IF + + CALL parser_search_string(parser, "global_activation_short", .TRUE., found, line, & + search_from_begin_of_file=.TRUE.) + IF (found) THEN + READ (line, *) dummy, cactfnct(:) + ELSE + CPABORT("NNP| global_activation_short not specified in NNP_INPUT_FILE") + END IF + + DO i = 1, nnp_env%n_hlayer + 1 + SELECT CASE (cactfnct(i)) + CASE ("t") + nnp_env%actfnct(i) = nnp_actfnct_tanh + CASE ("g") + nnp_env%actfnct(i) = nnp_actfnct_gaus + CASE ("l") + nnp_env%actfnct(i) = nnp_actfnct_lin + CASE ("c") + nnp_env%actfnct(i) = nnp_actfnct_cos + CASE ("s") + nnp_env%actfnct(i) = nnp_actfnct_sig + CASE ("S") + nnp_env%actfnct(i) = nnp_actfnct_invsig + CASE ("e") + nnp_env%actfnct(i) = nnp_actfnct_exp + CASE ("p") + nnp_env%actfnct(i) = nnp_actfnct_softplus + CASE ("h") + nnp_env%actfnct(i) = nnp_actfnct_quad + CASE DEFAULT + CPABORT("NNP| Activation function unkown") + END SELECT + END DO + + ! determine n_rad and n_ang + DO i = 1, nele + nnp_env%n_rad(i) = 0 + nnp_env%n_ang(i) = 0 + END DO + + ! count symfunctions + CALL parser_reset(parser) + first = .TRUE. + DO + CALL parser_search_string(parser, "symfunction_short", .TRUE., found, line) + IF (found) THEN + READ (line, *) dummy, ele, symfnct_type + DO i = 1, nele + IF (TRIM(ele) .EQ. nnp_env%ele(i)) THEN + IF (symfnct_type .EQ. 2) THEN + nnp_env%n_rad(i) = nnp_env%n_rad(i) + 1 + ELSE IF (symfnct_type .EQ. 3) THEN + nnp_env%n_ang(i) = nnp_env%n_ang(i) + 1 + ELSE + CPABORT("NNP| Symmetry function type not supported") + END IF + END IF + END DO + first = .FALSE. + ELSE + IF (first) CPABORT("NNP| no symfunction_short specified in NNP_INPUT_FILE") + ! no additional symfnct found + EXIT + END IF + END DO + + DO i = 1, nele + ALLOCATE (nnp_env%rad(i)%y(nnp_env%n_rad(i))) + ALLOCATE (nnp_env%rad(i)%funccut(nnp_env%n_rad(i))) + ALLOCATE (nnp_env%rad(i)%eta(nnp_env%n_rad(i))) + ALLOCATE (nnp_env%rad(i)%rs(nnp_env%n_rad(i))) + ALLOCATE (nnp_env%rad(i)%loc_min(nnp_env%n_rad(i))) + ALLOCATE (nnp_env%rad(i)%loc_max(nnp_env%n_rad(i))) + ALLOCATE (nnp_env%rad(i)%loc_av(nnp_env%n_rad(i))) + ALLOCATE (nnp_env%rad(i)%ele(nnp_env%n_rad(i))) + ALLOCATE (nnp_env%rad(i)%nuc_ele(nnp_env%n_rad(i))) + nnp_env%rad(i)%funccut = 0.0_dp + nnp_env%rad(i)%eta = 0.0_dp + nnp_env%rad(i)%rs = 0.0_dp + nnp_env%rad(i)%ele = 'X' + nnp_env%rad(i)%nuc_ele = 0 + + ALLOCATE (nnp_env%ang(i)%y(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%funccut(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%eta(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%zeta(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%prefzeta(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%lam(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%loc_min(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%loc_max(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%loc_av(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%ele1(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%ele2(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%nuc_ele1(nnp_env%n_ang(i))) + ALLOCATE (nnp_env%ang(i)%nuc_ele2(nnp_env%n_ang(i))) + nnp_env%ang(i)%funccut = 0.0_dp + nnp_env%ang(i)%eta = 0.0_dp + nnp_env%ang(i)%zeta = 0.0_dp + nnp_env%ang(i)%prefzeta = 1.0_dp + nnp_env%ang(i)%lam = 0.0_dp + nnp_env%ang(i)%ele1 = 'X' + nnp_env%ang(i)%ele2 = 'X' + nnp_env%ang(i)%nuc_ele1 = 0 + nnp_env%ang(i)%nuc_ele2 = 0 + + ! set number of nodes + nnp_env%arc(i)%n_nodes(1) = nnp_env%n_rad(i) + nnp_env%n_ang(i) + nnp_env%arc(i)%n_nodes(2:nnp_env%n_layer - 1) = nnp_env%n_hnodes + nnp_env%arc(i)%n_nodes(nnp_env%n_layer) = 1 + DO j = 1, nnp_env%n_layer + ALLOCATE (nnp_env%arc(i)%layer(j)%node(nnp_env%arc(i)%n_nodes(j))) + ALLOCATE (nnp_env%arc(i)%layer(j)%node_grad(nnp_env%arc(i)%n_nodes(j))) + ALLOCATE (nnp_env%arc(i)%layer(j)%tmp_der(nnp_env%arc(i)%n_nodes(1), nnp_env%arc(i)%n_nodes(j))) + END DO + END DO + + ! read, bcast and sort symfnct parameters + DO i = 1, nele + nnp_env%n_rad(i) = 0 + nnp_env%n_ang(i) = 0 + END DO + CALL parser_reset(parser) + first = .TRUE. + nnp_env%max_cut = 0.0_dp + DO + CALL parser_search_string(parser, "symfunction_short", .TRUE., found, line) + IF (found) THEN + READ (line, *) dummy, ele, symfnct_type + DO i = 1, nele + IF (TRIM(ele) .EQ. nnp_env%ele(i)) THEN + IF (symfnct_type .EQ. 2) THEN + nnp_env%n_rad(i) = nnp_env%n_rad(i) + 1 + READ (line, *) dummy, ele, symfnct_type, & + nnp_env%rad(i)%ele(nnp_env%n_rad(i)), & + nnp_env%rad(i)%eta(nnp_env%n_rad(i)), & + nnp_env%rad(i)%rs(nnp_env%n_rad(i)), & + nnp_env%rad(i)%funccut(nnp_env%n_rad(i)) + IF (nnp_env%max_cut < nnp_env%rad(i)%funccut(nnp_env%n_rad(i))) THEN + nnp_env%max_cut = nnp_env%rad(i)%funccut(nnp_env%n_rad(i)) + END IF + ELSE IF (symfnct_type .EQ. 3) THEN + nnp_env%n_ang(i) = nnp_env%n_ang(i) + 1 + READ (line, *) dummy, ele, symfnct_type, & + nnp_env%ang(i)%ele1(nnp_env%n_ang(i)), & + nnp_env%ang(i)%ele2(nnp_env%n_ang(i)), & + nnp_env%ang(i)%eta(nnp_env%n_ang(i)), & + nnp_env%ang(i)%lam(nnp_env%n_ang(i)), & + nnp_env%ang(i)%zeta(nnp_env%n_ang(i)), & + nnp_env%ang(i)%funccut(nnp_env%n_ang(i)) + nnp_env%ang(i)%prefzeta(nnp_env%n_ang(i)) = & + 2.0_dp**(1.0_dp - nnp_env%ang(i)%zeta(nnp_env%n_ang(i))) + IF (nnp_env%max_cut < nnp_env%ang(i)%funccut(nnp_env%n_ang(i))) THEN + nnp_env%max_cut = nnp_env%ang(i)%funccut(nnp_env%n_ang(i)) + END IF + ELSE + CPABORT("NNP| Symmetry function type not supported") + END IF + END IF + END DO + first = .FALSE. + ELSE + IF (first) CPABORT("NNP| no symfunction_short specified in NNP_INPUT_FILE") + ! no additional symfnct found + EXIT + END IF + END DO + + DO i = 1, nele + DO j = 1, nnp_env%n_rad(i) + CALL get_ptable_info(nnp_env%rad(i)%ele(j), number=nnp_env%rad(i)%nuc_ele(j)) + END DO + DO j = 1, nnp_env%n_ang(i) + CALL get_ptable_info(nnp_env%ang(i)%ele1(j), number=nnp_env%ang(i)%nuc_ele1(j)) + CALL get_ptable_info(nnp_env%ang(i)%ele2(j), number=nnp_env%ang(i)%nuc_ele2(j)) + ! sort ele1 and ele2 + IF (nnp_env%ang(i)%nuc_ele1(j) .GT. nnp_env%ang(i)%nuc_ele2(j)) THEN + ele = nnp_env%ang(i)%ele1(j) + nnp_env%ang(i)%ele1(j) = nnp_env%ang(i)%ele2(j) + nnp_env%ang(i)%ele2(j) = ele + nuc_ele = nnp_env%ang(i)%nuc_ele1(j) + nnp_env%ang(i)%nuc_ele1(j) = nnp_env%ang(i)%nuc_ele2(j) + nnp_env%ang(i)%nuc_ele2(j) = nuc_ele + END IF + END DO + END DO + ! Done with input.nn file + CALL parser_release(parser) + + ! sort symmetry functions and output information + CALL nnp_sort_acsf(nnp_env) + CALL nnp_write_acsf(nnp_env, logger%para_env) + CALL nnp_write_arc(nnp_env, logger%para_env) + + ! read scaling information from file + IF (nnp_env%scale_acsf .OR. nnp_env%center_acsf) THEN + IF (logger%para_env%ionode) THEN + WRITE (unit_nr, *) "NNP| Reading scaling information from file: ", TRIM(file_name) + END IF + CALL section_vals_val_get(nnp_env%nnp_input, "SCALE_FILE_NAME", & + c_val=file_name) + CALL parser_create(parser, file_name, para_env=logger%para_env) + DO i = 1, nnp_env%n_ele + DO j = 1, nnp_env%n_rad(i) + CALL parser_read_line(parser, 1) + READ (parser%input_line, *) dummy, dummy, & + nnp_env%rad(i)%loc_min(j), & + nnp_env%rad(i)%loc_max(j), & + nnp_env%rad(i)%loc_av(j) + END DO + DO j = 1, nnp_env%n_ang(i) + CALL parser_read_line(parser, 1) + READ (parser%input_line, *) dummy, dummy, & + nnp_env%ang(i)%loc_min(j), & + nnp_env%ang(i)%loc_max(j), & + nnp_env%ang(i)%loc_av(j) + END DO + END DO + CALL parser_release(parser) + END IF + + CALL nnp_init_acsf_groups(nnp_env) + + ! read weights from file + DO i = 1, nnp_env%n_ele + DO j = 2, nnp_env%n_layer + ALLOCATE (nnp_env%arc(i)%layer(j)%weights(nnp_env%arc(i)%n_nodes(j - 1), & + nnp_env%arc(i)%n_nodes(j), nnp_env%n_committee)) + ALLOCATE (nnp_env%arc(i)%layer(j)%bweights(nnp_env%arc(i)%n_nodes(j), nnp_env%n_committee)) + END DO + END DO + DO i_com = 1, nnp_env%n_committee + CALL section_vals_val_get(model_section, "WEIGHTS", c_val=base_name, i_rep_section=i_com) + IF (logger%para_env%ionode) THEN + WRITE (unit_nr, *) "NNP| Initializing weights for model: ", i_com + END IF + DO i = 1, nnp_env%n_ele + WRITE (file_name, '(A,I0.3,A)') TRIM(base_name)//".", nnp_env%nuc_ele(i), ".data" + IF (logger%para_env%ionode) THEN + WRITE (unit_nr, *) "NNP| Reading weights from file: ", TRIM(file_name) + END IF + CALL parser_create(parser, file_name, para_env=logger%para_env) + n_weight = 0 + DO WHILE (.TRUE.) + CALL parser_read_line(parser, 1, at_end) + IF (at_end) EXIT + n_weight = n_weight + 1 + END DO + + ALLOCATE (weights(n_weight)) + + CALL parser_reset(parser) + DO j = 1, n_weight + CALL parser_read_line(parser, 1) + READ (parser%input_line, *) weights(j) + END DO + CALL parser_release(parser) + + ! sort weights into corresponding arrays + iweight = 0 + DO j = 2, nnp_env%n_layer + DO k = 1, nnp_env%arc(i)%n_nodes(j - 1) + DO l = 1, nnp_env%arc(i)%n_nodes(j) + iweight = iweight + 1 + nnp_env%arc(i)%layer(j)%weights(k, l, i_com) = weights(iweight) + END DO + END DO + + DO k = 1, nnp_env%arc(i)%n_nodes(j) + iweight = iweight + 1 + nnp_env%arc(i)%layer(j)%bweights(k, i_com) = weights(iweight) + END DO + END DO + + DEALLOCATE (weights) + END DO + END DO + + !Initialize extrapolation counter + nnp_env%expol = 0 + + ! Bias the standard deviation of committee disagreement + bias_section => section_vals_get_subs_vals(nnp_env%nnp_input, "BIAS") + CALL section_vals_get(bias_section, explicit=explicit) + nnp_env%bias = .FALSE. + IF (explicit) THEN + IF (nnp_env%n_committee > 1) THEN + IF (logger%para_env%ionode) THEN + WRITE (unit_nr, *) "NNP| Biasing of committee disagreement enabled" + END IF + nnp_env%bias = .TRUE. + ALLOCATE (nnp_env%bias_forces(3, nnp_env%num_atoms)) + ALLOCATE (nnp_env%bias_e_avrg(nnp_env%n_committee)) + CALL section_vals_val_get(bias_section, "SIGMA_0", r_val=nnp_env%bias_sigma0) + CALL section_vals_val_get(bias_section, "K_B", r_val=nnp_env%bias_kb) + nnp_env%bias_e_avrg(:) = 0.0_dp + CALL section_vals_val_get(bias_section, "ALIGN_NNP_ENERGIES", explicit=explicit) + nnp_env%bias_align = explicit + IF (explicit) THEN + NULLIFY (work) + CALL section_vals_val_get(bias_section, "ALIGN_NNP_ENERGIES", r_vals=work) + IF (SIZE(work) .NE. nnp_env%n_committee) THEN + CPABORT("ALIGN_NNP_ENERGIES size mismatch wrt committee size.") + END IF + nnp_env%bias_e_avrg(:) = work + IF (logger%para_env%ionode) THEN + WRITE (unit_nr, *) "NNP| Biasing is aligned by shifting the energy prediction of the C-NNP members" + END IF + END IF + ELSE + CPWARN("NNP committee size is 1, BIAS section is ignored.") + END IF + END IF + + IF (logger%para_env%ionode) THEN + WRITE (unit_nr, *) "NNP| NNP force environment initialized" + END IF + + CALL timestop(handle) + + END SUBROUTINE nnp_init_model + +END MODULE nnp_environment diff --git a/src/nnp_environment_types.F b/src/nnp_environment_types.F new file mode 100644 index 0000000000..b77dcd2e3a --- /dev/null +++ b/src/nnp_environment_types.F @@ -0,0 +1,619 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2020 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Data types for neural network potentials +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** +MODULE nnp_environment_types + USE atomic_kind_list_types, ONLY: atomic_kind_list_create,& + atomic_kind_list_release,& + atomic_kind_list_type + USE atomic_kind_types, ONLY: atomic_kind_type + USE cell_types, ONLY: cell_release,& + cell_retain,& + cell_type + USE cp_subsys_types, ONLY: cp_subsys_get,& + cp_subsys_release,& + cp_subsys_retain,& + cp_subsys_set,& + cp_subsys_type + USE distribution_1d_types, ONLY: distribution_1d_type + USE input_section_types, ONLY: section_vals_type + USE kinds, ONLY: default_string_length,& + dp + USE molecule_kind_list_types, ONLY: molecule_kind_list_create,& + molecule_kind_list_release,& + molecule_kind_list_type + USE molecule_kind_types, ONLY: molecule_kind_type + USE molecule_list_types, ONLY: molecule_list_create,& + molecule_list_release,& + molecule_list_type + USE molecule_types, ONLY: molecule_type + USE particle_list_types, ONLY: particle_list_create,& + particle_list_release,& + particle_list_type + USE particle_types, ONLY: particle_type + USE virial_types, ONLY: virial_type +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE. + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nnp_environment_types' + + !> derived data types + PUBLIC :: nnp_type + PUBLIC :: nnp_arc_type + PUBLIC :: nnp_neighbor_type + PUBLIC :: nnp_acsf_rad_type + PUBLIC :: nnp_acsf_ang_type + + ! Public subroutines *** + PUBLIC :: nnp_env_retain, & + nnp_env_release, & + nnp_env_set, & + nnp_env_get, & + nnp_env_create + + INTEGER, PARAMETER, PUBLIC :: & + nnp_cut_cos = 1, & + nnp_cut_tanh = 2 + + INTEGER, PARAMETER, PUBLIC :: & + nnp_actfnct_tanh = 1, & + nnp_actfnct_gaus = 2, & + nnp_actfnct_lin = 3, & + nnp_actfnct_cos = 4, & + nnp_actfnct_sig = 5, & + nnp_actfnct_invsig = 6, & + nnp_actfnct_exp = 7, & + nnp_actfnct_softplus = 8, & + nnp_actfnct_quad = 9 + +! ************************************************************************************************** +!> \brief Main data type collecting all relevant data for neural network potentials +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** + TYPE nnp_type + TYPE(nnp_acsf_rad_type), DIMENSION(:), POINTER :: rad ! DIM(n_ele) + TYPE(nnp_acsf_ang_type), DIMENSION(:), POINTER :: ang ! DIM(n_ele) + INTEGER, DIMENSION(:), ALLOCATABLE :: n_rad ! # radial symfnct for this element + INTEGER, DIMENSION(:), ALLOCATABLE :: n_ang ! # angular symfnct for this element + INTEGER :: n_ele ! # elements + CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele ! elements(n_ele) + INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele ! elements(n_ele) + LOGICAL :: scale_acsf + LOGICAL :: center_acsf + LOGICAL :: normnodes + INTEGER :: n_radgrp + INTEGER :: n_anggrp + INTEGER :: cut_type ! cutofftype + REAL(KIND=dp) :: eshortmin + REAL(KIND=dp) :: eshortmax + REAL(KIND=dp) :: scmax !scale + REAL(KIND=dp) :: scmin !scale + REAL(KIND=dp) :: max_cut !largest cutoff + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: atom_energies !DIM(n_ele) + TYPE(nnp_arc_type), POINTER, DIMENSION(:) :: arc ! DIM(n_ele) + INTEGER :: n_committee + INTEGER :: n_hlayer + INTEGER :: n_layer + INTEGER, ALLOCATABLE, DIMENSION(:) :: n_hnodes + INTEGER, ALLOCATABLE, DIMENSION(:) :: actfnct + INTEGER :: expol ! extrapolation coutner + LOGICAL :: output_expol ! output extrapolation + ! structures for calculation + INTEGER :: num_atoms + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: atomic_energy + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: committee_energy + INTEGER, ALLOCATABLE, DIMENSION(:) :: ele_ind, nuc_atoms, sort, sort_inv + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: coord + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: myforce + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: committee_forces + CHARACTER(len=default_string_length), & + ALLOCATABLE, DIMENSION(:) :: atoms + REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: nnp_forces + REAL(KIND=dp) :: nnp_potential_energy + TYPE(cp_subsys_type), POINTER :: subsys + TYPE(section_vals_type), POINTER :: nnp_input, & + force_env_input + TYPE(cell_type), POINTER :: cell_ref + INTEGER :: ref_count + LOGICAL :: use_ref_cell + ! bias + LOGICAL :: bias + LOGICAL :: bias_align + REAL(KIND=dp) :: bias_energy + REAL(KIND=dp) :: bias_kb + REAL(KIND=dp) :: bias_sigma0 + REAL(KIND=dp) :: bias_sigma + REAL(KIND=dp), DIMENSION(:, :), ALLOCATABLE :: bias_forces + REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: bias_e_avrg + END TYPE nnp_type + +! ************************************************************************************************** +!> \brief Symmetry functions group type +!> \param n_symf - # of associated sym fncts +!> \param symf - indices of associated sym fncts DIM(nsymf) +!> \param ele - elements indices rad:DIM(2), ang:DIM(3) +!> \param cutoff - associated cutoff value +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** + TYPE nnp_symfgrp_type + INTEGER :: n_symf + INTEGER, DIMENSION(:), ALLOCATABLE :: symf + INTEGER, DIMENSION(:), ALLOCATABLE :: ele_ind + CHARACTER(LEN=2), DIMENSION(:), ALLOCATABLE :: ele + REAL(KIND=dp) :: cutoff + END TYPE + +! ************************************************************************************************** +!> \brief Set of radial symmetry function type +!> \param y - acsf value - DIM(n_rad) +!> \param funccut - distance cutoff bohr - DIM(n_rad) +!> \param eta - eta parameter of radial sym fncts bohr^-2 - DIM(n_rad) +!> \param rs - r shift parameter of radial sym fncts bohr - DIM(n_rad) +!> \param loc_min - minimum of the sym fnct DIM(n_rad,n_com) +!> \param loc_max - maximum of the sym fnct DIM(n_rad,n_com) +!> \param loc_av - average of the sym fnct DIM(n_rad,n_com) +!> \param ele - element associated to the sym fnct DIM(n_rad) +!> \param nuc_ele - associated atomic number DIM(n_rad) +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** + TYPE nnp_acsf_rad_type + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: y + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: funccut + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eta + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: rs + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: loc_min + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: loc_max + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: loc_av + CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele + INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele + INTEGER :: n_symfgrp + TYPE(nnp_symfgrp_type), DIMENSION(:), ALLOCATABLE :: symfgrp + END TYPE + +! ************************************************************************************************** +!> \brief Set of angular symmetry function type +!> \param y - acsf value - DIM(n_ang) +!> \param funccut - distance cutoff bohr - DIM(n_ang) +!> \param eta - eta param. of angular sym fncts bohr^-2 - DIM(n_ang) +!> \param zeta - zeta param. of angular sym fncts DIM(n_ang) +!> \param lam - lambda param. of angular sym fncts DIM(n_ang) +!> \param loc_min - minimum of the sym fnct DIM(n_ang,n_com) +!> \param loc_max - maximum of the sym fnct DIM(n_ang,n_com) +!> \param loc_av - average of the sym fnct DIM(n_ang,n_com) +!> \param ele1,ele2 - elements associated to the sym fnct DIM(n_ang) +!> \param nuc_ele2, nuc_ele2 - associated atomic numbers DIM(n_ang) +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** + TYPE nnp_acsf_ang_type + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: y + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: funccut + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eta + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: zeta + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: prefzeta + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: lam + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: loc_min + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: loc_max + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: loc_av + CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele1 + CHARACTER(len=2), ALLOCATABLE, DIMENSION(:) :: ele2 + INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele1 + INTEGER, ALLOCATABLE, DIMENSION(:) :: nuc_ele2 + INTEGER :: n_symfgrp + TYPE(nnp_symfgrp_type), DIMENSION(:), ALLOCATABLE :: symfgrp + END TYPE + +! ************************************************************************************************** +!> \brief Contains neighbors list of an atom +!> \param dist - distance vectors + norm DIM(4,nat) +!> \param n - number of neighbors +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** + TYPE nnp_neighbor_type + INTEGER, DIMENSION(3) :: pbc_copies + INTEGER, DIMENSION(:), ALLOCATABLE :: n_rad + INTEGER, DIMENSION(:), ALLOCATABLE :: n_ang1 + INTEGER, DIMENSION(:), ALLOCATABLE :: n_ang2 + INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind_rad + INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind_ang1 + INTEGER, DIMENSION(:, :), ALLOCATABLE :: ind_ang2 + REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: dist_rad + REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: dist_ang1 + REAL(KIND=dp), DIMENSION(:, :, :), ALLOCATABLE :: dist_ang2 + END TYPE + +! ************************************************************************************************** +!> \brief Data type for artificial neural networks +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** + TYPE nnp_arc_type + TYPE(nnp_arc_layer_type), POINTER, DIMENSION(:) :: layer ! DIM(n_layer) + INTEGER, ALLOCATABLE, DIMENSION(:) :: n_nodes + END TYPE + +! ************************************************************************************************** +!> \brief Data type for individual layer +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** + TYPE nnp_arc_layer_type + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: weights ! node weights + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: bweights ! bias weights + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: node ! DIM(n_nodes) + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: node_grad ! DIM(n_nodes) + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: tmp_der ! DIM(n_sym,n_nodes) + END TYPE + +CONTAINS + +! ************************************************************************************************** +!> \brief Create data structure that holds all the information for neural +!> network potentials +!> \param nnp_env ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_env_create(nnp_env) + TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env + + NULLIFY (nnp_env) + ALLOCATE (nnp_env) + NULLIFY (nnp_env%rad) + NULLIFY (nnp_env%ang) + NULLIFY (nnp_env%arc) + NULLIFY (nnp_env%subsys) + NULLIFY (nnp_env%nnp_input) + NULLIFY (nnp_env%force_env_input) + NULLIFY (nnp_env%cell_ref) + + nnp_env%ref_count = 1 + nnp_env%use_ref_cell = .FALSE. + + END SUBROUTINE nnp_env_create + +! ************************************************************************************************** +!> \brief Retains a nnp environment (see doc/ReferenceCounting.html) +!> \param nnp_env The nnp environment to retain +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_env_retain(nnp_env) + + TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env + + CPASSERT(ASSOCIATED(nnp_env)) + CPASSERT(nnp_env%ref_count > 0) + nnp_env%ref_count = nnp_env%ref_count + 1 + END SUBROUTINE nnp_env_retain + +! ************************************************************************************************** +!> \brief Release data structure that holds all the information for neural +!> network potentials +!> \param nnp_env ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_env_release(nnp_env) + TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env + + INTEGER :: i, j + + IF (ASSOCIATED(nnp_env)) THEN + CPASSERT(nnp_env%ref_count > 0) + nnp_env%ref_count = nnp_env%ref_count - 1 + IF (nnp_env%ref_count < 1) THEN + IF (ASSOCIATED(nnp_env%rad)) THEN + DO i = 1, nnp_env%n_ele + DO j = 1, nnp_env%rad(i)%n_symfgrp + DEALLOCATE (nnp_env%rad(i)%symfgrp(j)%symf, & + nnp_env%rad(i)%symfgrp(j)%ele, & + nnp_env%rad(i)%symfgrp(j)%ele_ind) + END DO + DEALLOCATE (nnp_env%rad(i)%y, & + nnp_env%rad(i)%funccut, & + nnp_env%rad(i)%eta, & + nnp_env%rad(i)%rs, & + nnp_env%rad(i)%loc_min, & + nnp_env%rad(i)%loc_max, & + nnp_env%rad(i)%loc_av, & + nnp_env%rad(i)%ele, & + nnp_env%rad(i)%nuc_ele, & + nnp_env%rad(i)%symfgrp) + END DO + DEALLOCATE (nnp_env%rad) + END IF + + IF (ASSOCIATED(nnp_env%ang)) THEN + DO i = 1, nnp_env%n_ele + DO j = 1, nnp_env%ang(i)%n_symfgrp + DEALLOCATE (nnp_env%ang(i)%symfgrp(j)%symf, & + nnp_env%ang(i)%symfgrp(j)%ele, & + nnp_env%ang(i)%symfgrp(j)%ele_ind) + END DO + DEALLOCATE (nnp_env%ang(i)%y, & + nnp_env%ang(i)%funccut, & + nnp_env%ang(i)%eta, & + nnp_env%ang(i)%zeta, & + nnp_env%ang(i)%prefzeta, & + nnp_env%ang(i)%lam, & + nnp_env%ang(i)%loc_min, & + nnp_env%ang(i)%loc_max, & + nnp_env%ang(i)%loc_av, & + nnp_env%ang(i)%ele1, & + nnp_env%ang(i)%ele2, & + nnp_env%ang(i)%nuc_ele1, & + nnp_env%ang(i)%nuc_ele2, & + nnp_env%ang(i)%symfgrp) + END DO + DEALLOCATE (nnp_env%ang) + END IF + + IF (ASSOCIATED(nnp_env%arc)) THEN + DO i = 1, nnp_env%n_ele + IF (ASSOCIATED(nnp_env%arc(i)%layer)) THEN + DO j = 1, nnp_env%n_layer + IF (ALLOCATED(nnp_env%arc(i)%layer(j)%node)) THEN + DEALLOCATE (nnp_env%arc(i)%layer(j)%node) + END IF + IF (ALLOCATED(nnp_env%arc(i)%layer(j)%node_grad)) THEN + DEALLOCATE (nnp_env%arc(i)%layer(j)%node_grad) + END IF + IF (ALLOCATED(nnp_env%arc(i)%layer(j)%weights)) THEN + DEALLOCATE (nnp_env%arc(i)%layer(j)%weights) + END IF + IF (ALLOCATED(nnp_env%arc(i)%layer(j)%bweights)) THEN + DEALLOCATE (nnp_env%arc(i)%layer(j)%bweights) + END IF + IF (ALLOCATED(nnp_env%arc(i)%layer(j)%tmp_der)) THEN + DEALLOCATE (nnp_env%arc(i)%layer(j)%tmp_der) + END IF + END DO + DEALLOCATE (nnp_env%arc(i)%layer, & + nnp_env%arc(i)%n_nodes) + END IF + END DO + DEALLOCATE (nnp_env%arc) + END IF + + IF (ALLOCATED(nnp_env%ele)) DEALLOCATE (nnp_env%ele) + IF (ALLOCATED(nnp_env%nuc_ele)) DEALLOCATE (nnp_env%nuc_ele) + IF (ALLOCATED(nnp_env%n_hnodes)) DEALLOCATE (nnp_env%n_hnodes) + IF (ALLOCATED(nnp_env%actfnct)) DEALLOCATE (nnp_env%actfnct) + IF (ALLOCATED(nnp_env%nnp_forces)) DEALLOCATE (nnp_env%nnp_forces) + IF (ALLOCATED(nnp_env%atomic_energy)) DEALLOCATE (nnp_env%atomic_energy) + IF (ALLOCATED(nnp_env%committee_energy)) DEALLOCATE (nnp_env%committee_energy) + IF (ALLOCATED(nnp_env%ele_ind)) DEALLOCATE (nnp_env%ele_ind) + IF (ALLOCATED(nnp_env%nuc_atoms)) DEALLOCATE (nnp_env%nuc_atoms) + IF (ALLOCATED(nnp_env%sort)) DEALLOCATE (nnp_env%sort) + IF (ALLOCATED(nnp_env%sort_inv)) DEALLOCATE (nnp_env%sort_inv) + IF (ALLOCATED(nnp_env%coord)) DEALLOCATE (nnp_env%coord) + IF (ALLOCATED(nnp_env%myforce)) DEALLOCATE (nnp_env%myforce) + IF (ALLOCATED(nnp_env%committee_forces)) DEALLOCATE (nnp_env%committee_forces) + IF (ALLOCATED(nnp_env%atoms)) DEALLOCATE (nnp_env%atoms) + IF (ALLOCATED(nnp_env%nnp_forces)) DEALLOCATE (nnp_env%nnp_forces) + + IF (ASSOCIATED(nnp_env%subsys)) THEN + CALL cp_subsys_release(nnp_env%subsys) + END IF + IF (ASSOCIATED(nnp_env%subsys)) THEN + CALL cp_subsys_release(nnp_env%subsys) + END IF + IF (ASSOCIATED(nnp_env%cell_ref)) THEN + CALL cell_release(nnp_env%cell_ref) + END IF + DEALLOCATE (nnp_env) + END IF + END IF + + END SUBROUTINE nnp_env_release + +! ************************************************************************************************** +!> \brief Returns various attributes of the nnp environment +!> \param nnp_env ... +!> \param nnp_forces ... +!> \param subsys the particles, molecules,... of this environment +!> \param atomic_kind_set The set of all atomic kinds involved +!> \param particle_set The set of all particles +!> \param local_particles All particles on this particular node +!> \param molecule_kind_set The set of all different molecule kinds involved +!> \param molecule_set The set of all molecules +!> \param local_molecules All molecules on this particular node +!> \param nnp_input ... +!> \param force_env_input Pointer to the force_env input section +!> \param cell The simulation cell +!> \param cell_ref The reference simulation cell +!> \param use_ref_cell Logical which indicates if reference +!> simulation cell is used +!> \param nnp_potential_energy ... +!> \param virial Dummy virial pointer +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +!> \note +!> For possible missing arguments see the attributes of +!> nnp_type +! ************************************************************************************************** + SUBROUTINE nnp_env_get(nnp_env, nnp_forces, subsys, & + atomic_kind_set, particle_set, local_particles, & + molecule_kind_set, molecule_set, local_molecules, & + nnp_input, force_env_input, cell, cell_ref, & + use_ref_cell, nnp_potential_energy, virial) + + TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env + REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: nnp_forces + TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys + TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, & + POINTER :: atomic_kind_set + TYPE(particle_type), DIMENSION(:), OPTIONAL, & + POINTER :: particle_set + TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles + TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, & + POINTER :: molecule_kind_set + TYPE(molecule_type), DIMENSION(:), OPTIONAL, & + POINTER :: molecule_set + TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules + TYPE(section_vals_type), OPTIONAL, POINTER :: nnp_input, force_env_input + TYPE(cell_type), OPTIONAL, POINTER :: cell, cell_ref + LOGICAL, INTENT(OUT), OPTIONAL :: use_ref_cell + REAL(KIND=dp), INTENT(OUT), OPTIONAL :: nnp_potential_energy + TYPE(virial_type), OPTIONAL, POINTER :: virial + + TYPE(atomic_kind_list_type), POINTER :: atomic_kinds + TYPE(molecule_kind_list_type), POINTER :: molecule_kinds + TYPE(molecule_list_type), POINTER :: molecules + TYPE(particle_list_type), POINTER :: particles + + NULLIFY (atomic_kinds, particles, molecules, molecule_kinds) + + CPASSERT(ASSOCIATED(nnp_env)) + CPASSERT(nnp_env%ref_count > 0) + + IF (PRESENT(nnp_potential_energy)) THEN + nnp_potential_energy = nnp_env%nnp_potential_energy + END IF + IF (PRESENT(nnp_forces)) nnp_forces = nnp_env%nnp_forces + + IF (PRESENT(subsys)) subsys => nnp_env%subsys + IF (ASSOCIATED(nnp_env%subsys)) THEN + CALL cp_subsys_get(nnp_env%subsys, & + atomic_kinds=atomic_kinds, & + particles=particles, & + molecule_kinds=molecule_kinds, & + molecules=molecules, & + local_molecules=local_molecules, & + local_particles=local_particles, & + virial=virial, & + cell=cell) + END IF + IF (PRESENT(atomic_kind_set)) atomic_kind_set => atomic_kinds%els + IF (PRESENT(particle_set)) particle_set => particles%els + IF (PRESENT(molecule_kind_set)) molecule_kind_set => molecule_kinds%els + IF (PRESENT(molecule_set)) molecule_set => molecules%els + + IF (PRESENT(nnp_input)) nnp_input => nnp_env%nnp_input + IF (PRESENT(force_env_input)) force_env_input => nnp_env%force_env_input + IF (PRESENT(cell_ref)) cell_ref => nnp_env%cell_ref + IF (PRESENT(use_ref_cell)) use_ref_cell = nnp_env%use_ref_cell + + END SUBROUTINE nnp_env_get + +! ************************************************************************************************** +!> \brief Sets various attributes of the nnp environment +!> \param nnp_env ... +!> \param nnp_forces ... +!> \param subsys the particles, molecules,... of this environment +!> \param atomic_kind_set The set of all atomic kinds involved +!> \param particle_set The set of all particles +!> \param local_particles All particles on this particular node +!> \param molecule_kind_set The set of all different molecule kinds involved +!> \param molecule_set The set of all molecules +!> \param local_molecules All molecules on this particular node +!> \param nnp_input ... +!> \param force_env_input Pointer to the force_env input section +!> \param cell_ref The reference simulation cell +!> \param use_ref_cell Logical which indicates if reference +!> simulation cell is used +!> \param nnp_potential_energy ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +!> \note +!> For possible missing arguments see the attributes of nnp_type +! ************************************************************************************************** + SUBROUTINE nnp_env_set(nnp_env, nnp_forces, subsys, & + atomic_kind_set, particle_set, local_particles, & + molecule_kind_set, molecule_set, local_molecules, & + nnp_input, force_env_input, cell_ref, & + use_ref_cell, nnp_potential_energy) + + TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp_env + REAL(KIND=dp), DIMENSION(:, :), OPTIONAL, POINTER :: nnp_forces + TYPE(cp_subsys_type), OPTIONAL, POINTER :: subsys + TYPE(atomic_kind_type), DIMENSION(:), OPTIONAL, & + POINTER :: atomic_kind_set + TYPE(particle_type), DIMENSION(:), OPTIONAL, & + POINTER :: particle_set + TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_particles + TYPE(molecule_kind_type), DIMENSION(:), OPTIONAL, & + POINTER :: molecule_kind_set + TYPE(molecule_type), DIMENSION(:), OPTIONAL, & + POINTER :: molecule_set + TYPE(distribution_1d_type), OPTIONAL, POINTER :: local_molecules + TYPE(section_vals_type), OPTIONAL, POINTER :: nnp_input, force_env_input + TYPE(cell_type), OPTIONAL, POINTER :: cell_ref + LOGICAL, INTENT(IN), OPTIONAL :: use_ref_cell + REAL(KIND=dp), INTENT(IN), OPTIONAL :: nnp_potential_energy + + TYPE(atomic_kind_list_type), POINTER :: atomic_kinds + TYPE(molecule_kind_list_type), POINTER :: molecule_kinds + TYPE(molecule_list_type), POINTER :: molecules + TYPE(particle_list_type), POINTER :: particles + + CPASSERT(ASSOCIATED(nnp_env)) + CPASSERT(nnp_env%ref_count > 0) + + IF (PRESENT(nnp_potential_energy)) THEN + nnp_env%nnp_potential_energy = nnp_potential_energy + END IF + IF (PRESENT(nnp_forces)) nnp_env%nnp_forces(:, :) = nnp_forces + + IF (PRESENT(subsys)) THEN + CALL cp_subsys_retain(subsys) + CALL cp_subsys_release(nnp_env%subsys) + nnp_env%subsys => subsys + END IF + IF (PRESENT(atomic_kind_set)) THEN + CALL atomic_kind_list_create(atomic_kinds, els_ptr=atomic_kind_set) + CALL cp_subsys_set(nnp_env%subsys, atomic_kinds=atomic_kinds) + CALL atomic_kind_list_release(atomic_kinds) + END IF + IF (PRESENT(particle_set)) THEN + CALL particle_list_create(particles, els_ptr=particle_set) + CALL cp_subsys_set(nnp_env%subsys, particles=particles) + CALL particle_list_release(particles) + END IF + IF (PRESENT(molecule_kind_set)) THEN + CALL molecule_kind_list_create(molecule_kinds, els_ptr=molecule_kind_set) + CALL cp_subsys_set(nnp_env%subsys, molecule_kinds=molecule_kinds) + CALL molecule_kind_list_release(molecule_kinds) + END IF + IF (PRESENT(molecule_set)) THEN + CALL molecule_list_create(molecules, els_ptr=molecule_set) + CALL cp_subsys_set(nnp_env%subsys, molecules=molecules) + CALL molecule_list_release(molecules) + END IF + IF (PRESENT(local_particles)) THEN + CALL cp_subsys_set(nnp_env%subsys, local_particles=local_particles) + END IF + IF (PRESENT(local_molecules)) THEN + CALL cp_subsys_set(nnp_env%subsys, local_molecules=local_molecules) + END IF + + IF (PRESENT(nnp_input)) nnp_env%nnp_input => nnp_input + IF (PRESENT(force_env_input)) THEN + nnp_env%force_env_input => force_env_input + END IF + IF (PRESENT(cell_ref)) THEN + CALL cell_retain(cell_ref) + CALL cell_release(nnp_env%cell_ref) + nnp_env%cell_ref => cell_ref + END IF + IF (PRESENT(use_ref_cell)) nnp_env%use_ref_cell = use_ref_cell + END SUBROUTINE nnp_env_set + +END MODULE nnp_environment_types diff --git a/src/nnp_force.F b/src/nnp_force.F new file mode 100644 index 0000000000..a8d97aedec --- /dev/null +++ b/src/nnp_force.F @@ -0,0 +1,645 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2020 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Methods dealing with Neural Network potentials +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** +MODULE nnp_force + + USE atomic_kind_types, ONLY: atomic_kind_type + USE cell_types, ONLY: cell_type,& + get_cell + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_type + USE cp_output_handling, ONLY: cp_p_file,& + cp_print_key_finished_output,& + cp_print_key_should_output,& + cp_print_key_unit_nr + USE cp_subsys_types, ONLY: cp_subsys_type + USE cp_units, ONLY: cp_unit_from_cp2k + USE distribution_1d_types, ONLY: distribution_1d_type + USE input_section_types, ONLY: section_vals_get_subs_vals,& + section_vals_type,& + section_vals_val_get + USE kinds, ONLY: default_path_length,& + default_string_length,& + dp + USE message_passing, ONLY: mp_allgather,& + mp_sum + USE nnp_acsf, ONLY: nnp_calc_acsf + USE nnp_environment_types, ONLY: nnp_env_get,& + nnp_type + USE nnp_model, ONLY: nnp_gradients,& + nnp_predict + USE particle_types, ONLY: particle_type + USE periodic_table, ONLY: get_ptable_info + USE physcon, ONLY: angstrom +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .TRUE. + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nnp_force' + + PUBLIC :: nnp_calc_energy_force + +CONTAINS + +! ************************************************************************************************** +!> \brief Calculate the energy and force for a given configuration with the NNP +!> \param nnp ... +!> \param calc_forces ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_calc_energy_force(nnp, calc_forces) + TYPE(nnp_type), INTENT(INOUT), POINTER :: nnp + LOGICAL, INTENT(IN) :: calc_forces + + CHARACTER(len=*), PARAMETER :: routineN = 'nnp_calc_energy_force', & + routineP = moduleN//':'//routineN + + INTEGER :: handle, i, i_com, ig, ind, istart, j, k, & + m, mecalc + INTEGER, ALLOCATABLE, DIMENSION(:) :: allcalc + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: denergydsym + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: dsymdxyz + REAL(KIND=dp), DIMENSION(3) :: abc + TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set + TYPE(cell_type), POINTER :: cell + TYPE(cp_logger_type), POINTER :: logger + TYPE(cp_subsys_type), POINTER :: subsys + TYPE(distribution_1d_type), POINTER :: local_particles + TYPE(particle_type), DIMENSION(:), POINTER :: particle_set + TYPE(section_vals_type), POINTER :: print_section + + CALL timeset(routineN, handle) + + NULLIFY (cell, particle_set, logger, local_particles, subsys, & + atomic_kind_set) + logger => cp_get_default_logger() + + CPASSERT(ASSOCIATED(nnp)) + CALL nnp_env_get(nnp_env=nnp, cell=cell, particle_set=particle_set, & + subsys=subsys, local_particles=local_particles, & + atomic_kind_set=atomic_kind_set) + CALL get_cell(cell=cell, abc=abc) + + ! Initialize energy and gradient: + nnp%atomic_energy(:, :) = 0.0_dp + IF (calc_forces) nnp%myforce(:, :, :) = 0.0_dp + IF (calc_forces) nnp%committee_forces(:, :, :) = 0.0_dp + + !fill coord array + ig = 1 + DO i = 1, nnp%n_ele + DO j = 1, nnp%num_atoms + IF (nnp%ele(i) == particle_set(j)%atomic_kind%element_symbol) THEN + DO m = 1, 3 + nnp%coord(m, ig) = particle_set(j)%r(m) + END DO + nnp%atoms(ig) = nnp%ele(i) + CALL get_ptable_info(nnp%atoms(ig), number=nnp%nuc_atoms(ig)) + nnp%ele_ind(ig) = i + nnp%sort(ig) = j + nnp%sort_inv(j) = ig + ig = ig + 1 + END IF + END DO + END DO + + ! parallization: + mecalc = nnp%num_atoms/logger%para_env%num_pe + & + MIN(MOD(nnp%num_atoms, logger%para_env%num_pe)/ & + (logger%para_env%mepos + 1), 1) + ALLOCATE (allcalc(logger%para_env%num_pe)) + allcalc(:) = 0 + CALL mp_allgather(mecalc, allcalc, logger%para_env%group) + istart = 1 + DO i = 2, logger%para_env%mepos + 1 + istart = istart + allcalc(i - 1) + END DO + + ! calc atomic contribution to energy and force + DO i = istart, istart + mecalc - 1 + + ! determine index of atom type and offset + ind = nnp%ele_ind(i) + + ! reset input nodes of ele(ind): + nnp%arc(ind)%layer(1)%node(:) = 0.0_dp + + ! compute sym fnct values + IF (calc_forces) THEN + !reset input grads of ele(ind): + nnp%arc(ind)%layer(1)%node_grad(:) = 0.0_dp + ALLOCATE (dsymdxyz(3, nnp%arc(ind)%n_nodes(1), nnp%num_atoms)) + dsymdxyz(:, :, :) = 0.0_dp + CALL nnp_calc_acsf(nnp, i, dsymdxyz) + ELSE + CALL nnp_calc_acsf(nnp, i) + END IF + + DO i_com = 1, nnp%n_committee + ! predict energy + CALL nnp_predict(nnp%arc(ind), nnp, i_com) + nnp%atomic_energy(i, i_com) = nnp%arc(ind)%layer(nnp%n_layer)%node(1) + & + nnp%atom_energies(ind) + + ! predict forces + IF (calc_forces) THEN + ALLOCATE (denergydsym(nnp%arc(ind)%n_nodes(1))) + denergydsym(:) = 0.0_dp + CALL nnp_gradients(nnp%arc(ind), nnp, i_com, denergydsym) + DO j = 1, nnp%arc(ind)%n_nodes(1) + DO k = 1, nnp%num_atoms + DO m = 1, 3 + nnp%myforce(m, k, i_com) = nnp%myforce(m, k, i_com) - denergydsym(j)*dsymdxyz(m, j, k) + END DO + END DO + END DO + DEALLOCATE (denergydsym) + END IF + END DO + + !deallocate memory + IF (calc_forces) THEN + DEALLOCATE (dsymdxyz) + END IF + + END DO ! loop over num_atoms + + ! calculate energy: + CALL mp_sum(nnp%atomic_energy(:, :), logger%para_env%group) + nnp%committee_energy(:) = SUM(nnp%atomic_energy, 1) + nnp%nnp_potential_energy = SUM(nnp%committee_energy)/REAL(nnp%n_committee, dp) + + IF (calc_forces) THEN + ! bring myforce to force array + DO j = 1, nnp%num_atoms + DO k = 1, 3 + nnp%committee_forces(k, (nnp%sort(j)), :) = nnp%myforce(k, j, :) + END DO + END DO + CALL mp_sum(nnp%committee_forces, logger%para_env%group) + nnp%nnp_forces(:, :) = SUM(nnp%committee_forces, DIM=3)/REAL(nnp%n_committee, dp) + DO j = 1, nnp%num_atoms + particle_set(j)%f(:) = nnp%nnp_forces(:, j) + END DO + END IF + + ! Bias the standard deviation of committee disagreement + IF (nnp%bias) THEN + CALL nnp_bias_sigma(nnp, calc_forces) + nnp%nnp_potential_energy = nnp%nnp_potential_energy + nnp%bias_energy + IF (calc_forces) THEN + DO j = 1, nnp%num_atoms + particle_set(j)%f(:) = particle_set(j)%f(:) + nnp%bias_forces(:, j) + END DO + END IF + ! print properties if requested + print_section => section_vals_get_subs_vals(nnp%nnp_input, "BIAS%PRINT") + CALL nnp_print_bias(nnp, print_section) + END IF + + ! print properties if requested + print_section => section_vals_get_subs_vals(nnp%nnp_input, "PRINT") + CALL nnp_print(nnp, print_section) + + DEALLOCATE (allcalc) + + CALL timestop(handle) + + END SUBROUTINE nnp_calc_energy_force + +! ************************************************************************************************** +!> \brief Calculate bias potential and force based on standard deviation of committee disagreement +!> \param nnp ... +!> \param calc_forces ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_bias_sigma(nnp, calc_forces) + TYPE(nnp_type), INTENT(INOUT) :: nnp + LOGICAL, INTENT(IN) :: calc_forces + + CHARACTER(len=*), PARAMETER :: routineN = 'nnp_bias_sigma', routineP = moduleN//':'//routineN + + INTEGER :: handle, i + REAL(KIND=dp) :: avrg, pref, sigma + + CALL timeset(routineN, handle) + + ! init + sigma = 0.0_dp + nnp%bias_energy = 0.0_dp + IF (calc_forces) nnp%bias_forces = 0.0_dp + + ! Subtract reference energy of each committee member, if requested + IF (nnp%bias_align) THEN + ! committee energy not used afterward, therefore overwritten + nnp%committee_energy(:) = nnp%committee_energy(:) - nnp%bias_e_avrg(:) + END IF + + ! = 1/n sum(E_i) + ! sigma = sqrt(1/n sum((E_i - )**2)) + ! = sqrt(1/n sum(dE_i**2)) + avrg = SUM(nnp%committee_energy)/REAL(nnp%n_committee, dp) + DO i = 1, nnp%n_committee + sigma = sigma + (nnp%committee_energy(i) - avrg)**2 + END DO + sigma = SQRT(sigma/REAL(nnp%n_committee, dp)) + nnp%bias_sigma = sigma + + IF (sigma > nnp%bias_sigma0) THEN + ! E_b = 0.5 * kb * (sigma - sigma_0)**2 + nnp%bias_energy = 0.5_dp*nnp%bias_kb*(sigma - nnp%bias_sigma0)**2 + + IF (calc_forces) THEN + ! nabla(E_b) = kb*(sigma - sigma_0)*nabla(sigma) + ! nabla(sigma) = 1/sigma * 1/n sum(dE_i* nabla(dE_i)) + ! nabla(dE_i) = nabla(E_i) - nabla() + pref = nnp%bias_kb*(1.0_dp - nnp%bias_sigma0/sigma) + DO i = 1, nnp%n_committee + nnp%bias_forces(:, :) = nnp%bias_forces(:, :) + & + (nnp%committee_energy(i) - avrg)* & + (nnp%committee_forces(:, :, i) - nnp%nnp_forces(:, :)) + END DO + pref = pref/REAL(nnp%n_committee, dp) + nnp%bias_forces(:, :) = nnp%bias_forces(:, :)*pref + END IF + END IF + + CALL timestop(handle) + + END SUBROUTINE nnp_bias_sigma + +! ************************************************************************************************** +!> \brief Print properties according to the requests in input file +!> \param nnp ... +!> \param print_section ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_print(nnp, print_section) + TYPE(nnp_type), INTENT(INOUT) :: nnp + TYPE(section_vals_type), INTENT(IN), POINTER :: print_section + + INTEGER :: unit_nr + LOGICAL :: file_is_new + TYPE(cp_logger_type), POINTER :: logger + TYPE(section_vals_type), POINTER :: print_key + + NULLIFY (logger, print_key) + logger => cp_get_default_logger() + + print_key => section_vals_get_subs_vals(print_section, "ENERGIES") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".data", & + middle_name="nnp-energies", is_new_file=file_is_new) + IF (unit_nr > 0) CALL nnp_print_energies(nnp, unit_nr, file_is_new) + CALL cp_print_key_finished_output(unit_nr, logger, print_key) + END IF + + print_key => section_vals_get_subs_vals(print_section, "FORCES") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + IF (unit_nr > 0) CALL nnp_print_forces(nnp, print_key) + END IF + + print_key => section_vals_get_subs_vals(print_section, "FORCES_SIGMA") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".xyz", & + middle_name="nnp-forces-std") + IF (unit_nr > 0) CALL nnp_print_force_sigma(nnp, unit_nr) + CALL cp_print_key_finished_output(unit_nr, logger, print_key) + END IF + + ! Output structures with extrapolation warning on any processor + CALL mp_sum(nnp%output_expol, logger%para_env%group) + IF (nnp%output_expol) THEN + print_key => section_vals_get_subs_vals(print_section, "EXTRAPOLATION") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".xyz", & + middle_name="nnp-extrapolation") + IF (unit_nr > 0) CALL nnp_print_expol(nnp, unit_nr) + CALL cp_print_key_finished_output(unit_nr, logger, print_key) + END IF + END IF + + print_key => section_vals_get_subs_vals(print_section, "SUM_FORCE") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".dat", & + middle_name="nnp-sumforce", is_new_file=file_is_new) + IF (unit_nr > 0) CALL nnp_print_sumforces(nnp, print_section, unit_nr, file_is_new) + CALL cp_print_key_finished_output(unit_nr, logger, print_key) + END IF + + END SUBROUTINE nnp_print + +! ************************************************************************************************** +!> \brief Print NNP energies and standard deviation sigma +!> \param nnp ... +!> \param unit_nr ... +!> \param file_is_new ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_print_energies(nnp, unit_nr, file_is_new) + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: unit_nr + LOGICAL, INTENT(IN) :: file_is_new + + CHARACTER(len=default_path_length) :: fmt_string + INTEGER :: i + REAL(KIND=dp) :: std + + IF (file_is_new) THEN + WRITE (unit_nr, "(A1,1X,A20)", ADVANCE='no') "#", "NNP Average [a.u.]," + WRITE (unit_nr, "(A20)", ADVANCE='no') "NNP sigma [a.u.]" + DO i = 1, nnp%n_committee + WRITE (unit_nr, "(A17,I3)", ADVANCE='no') "NNP", i + END DO + WRITE (unit_nr, "(A)") "" + END IF + + fmt_string = "(2X,2(F20.9))" + WRITE (fmt_string, "(A,I3,A)") "(2X", nnp%n_committee + 2, "(F20.9))" + std = SUM((SUM(nnp%atomic_energy, 1) - nnp%nnp_potential_energy)**2) + std = std/REAL(nnp%n_committee, dp) + std = SQRT(std) + WRITE (unit_nr, fmt_string) nnp%nnp_potential_energy, std, SUM(nnp%atomic_energy, 1) + + END SUBROUTINE nnp_print_energies + +! ************************************************************************************************** +!> \brief Print nnp forces +!> \param nnp ... +!> \param print_key ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_print_forces(nnp, print_key) + TYPE(nnp_type), INTENT(INOUT) :: nnp + TYPE(section_vals_type), INTENT(IN), POINTER :: print_key + + CHARACTER(len=default_path_length) :: fmt_string, middle_name + INTEGER :: i, j, unit_nr + TYPE(cp_logger_type), POINTER :: logger + + NULLIFY (logger) + logger => cp_get_default_logger() + + ! TODO use write_particle_coordinates from particle_methods.F + DO i = 1, nnp%n_committee + WRITE (fmt_string, *) i + WRITE (middle_name, "(A,A)") "nnp-forces-", ADJUSTL(TRIM(fmt_string)) + unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".xyz", & + middle_name=TRIM(middle_name)) + IF (unit_nr > 0) THEN + WRITE (unit_nr, *) nnp%num_atoms + WRITE (unit_nr, "(A,1X,A,A,F20.9)") "NNP forces [a.u.] of committee member", & + ADJUSTL(TRIM(fmt_string)), "energy [a.u.]=", nnp%committee_energy(i) + + fmt_string = "(A4,1X,3F20.10)" + DO j = 1, nnp%num_atoms + WRITE (unit_nr, fmt_string) nnp%atoms(nnp%sort_inv(j)), nnp%committee_forces(:, j, i) + END DO + END IF + CALL cp_print_key_finished_output(unit_nr, logger, print_key) + END DO + + END SUBROUTINE nnp_print_forces + +! ************************************************************************************************** +!> \brief Print standard deviation sigma of NNP forces +!> \param nnp ... +!> \param unit_nr ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_print_force_sigma(nnp, unit_nr) + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: unit_nr + + INTEGER :: i, j + REAL(KIND=dp), DIMENSION(3) :: var + + IF (unit_nr > 0) THEN + WRITE (unit_nr, *) nnp%num_atoms + WRITE (unit_nr, "(A,1X,A)") "NNP sigma of forces [a.u.]" + + DO i = 1, nnp%num_atoms + var = 0.0_dp + DO j = 1, nnp%n_committee + var = var + (nnp%committee_forces(:, i, j) - nnp%nnp_forces(:, i))**2 + END DO + var = var/REAL(nnp%n_committee) + var = SQRT(var) + WRITE (unit_nr, "(A4,1X,3F20.10)") nnp%atoms(nnp%sort_inv(i)), var + END DO + END IF + + END SUBROUTINE nnp_print_force_sigma + +! ************************************************************************************************** +!> \brief Print structures with extrapolation warning +!> \param nnp ... +!> \param unit_nr ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_print_expol(nnp, unit_nr) + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: unit_nr + + CHARACTER(len=default_path_length) :: fmt_string + INTEGER :: i + REAL(KIND=dp) :: mass, unit_conv + REAL(KIND=dp), DIMENSION(3) :: com + + nnp%expol = nnp%expol + 1 + WRITE (unit_nr, *) nnp%num_atoms + WRITE (unit_nr, "(A,1X,I6)") "NNP extrapolation point N =", nnp%expol + + ! move to COM of solute and wrap the box + ! coord not needed afterwards, therefore manipulation ok + com = 0.0_dp + mass = 0.0_dp + DO i = 1, nnp%num_atoms + CALL get_ptable_info(nnp%atoms(i), amass=unit_conv) + com(:) = com(:) + nnp%coord(:, i)*unit_conv + mass = mass + unit_conv + END DO + com(:) = com(:)/mass + + DO i = 1, nnp%num_atoms + nnp%coord(:, i) = nnp%coord(:, i) - com(:) + END DO + + ! write out coordinates + unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM("angstrom")) + fmt_string = "(A4,1X,3F20.10)" + DO i = 1, nnp%num_atoms + WRITE (unit_nr, fmt_string) & + nnp%atoms(nnp%sort_inv(i)), & + nnp%coord(1, nnp%sort_inv(i))*unit_conv, & + nnp%coord(2, nnp%sort_inv(i))*unit_conv, & + nnp%coord(3, nnp%sort_inv(i))*unit_conv + END DO + + END SUBROUTINE nnp_print_expol + +! ************************************************************************************************** +!> \brief Print properties number according the requests in input file +!> \param nnp ... +!> \param print_section ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_print_bias(nnp, print_section) + TYPE(nnp_type), INTENT(INOUT) :: nnp + TYPE(section_vals_type), INTENT(IN), POINTER :: print_section + + INTEGER :: unit_nr + LOGICAL :: file_is_new + TYPE(cp_logger_type), POINTER :: logger + TYPE(section_vals_type), POINTER :: print_key + + NULLIFY (logger, print_key) + logger => cp_get_default_logger() + + print_key => section_vals_get_subs_vals(print_section, "BIAS_ENERGY") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".data", & + middle_name="nnp-bias-energy", is_new_file=file_is_new) + IF (unit_nr > 0) CALL nnp_print_bias_energy(nnp, unit_nr, file_is_new) + CALL cp_print_key_finished_output(unit_nr, logger, print_key) + END IF + + print_key => section_vals_get_subs_vals(print_section, "BIAS_FORCES") + IF (BTEST(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN + unit_nr = cp_print_key_unit_nr(logger, print_key, extension=".xyz", & + middle_name="nnp-bias-forces") + IF (unit_nr > 0) CALL nnp_print_bias_forces(nnp, unit_nr) + CALL cp_print_key_finished_output(unit_nr, logger, print_key) + END IF + + END SUBROUTINE nnp_print_bias + +! ************************************************************************************************** +!> \brief Print NNP bias energies +!> \param nnp ... +!> \param unit_nr ... +!> \param file_is_new ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_print_bias_energy(nnp, unit_nr, file_is_new) + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: unit_nr + LOGICAL, INTENT(IN) :: file_is_new + + CHARACTER(len=default_path_length) :: fmt_string + INTEGER :: i + + IF (file_is_new) THEN + WRITE (unit_nr, "(A1)", ADVANCE='no') "#" + WRITE (unit_nr, "(2(2X,A19))", ADVANCE='no') "Sigma [a.u.]", "Bias energy [a.u.]" + DO i = 1, nnp%n_committee + IF (nnp%bias_align) THEN + WRITE (unit_nr, "(2X,A16,I3)", ADVANCE='no') "shifted E_NNP", i + ELSE + WRITE (unit_nr, "(2X,A16,I3)", ADVANCE='no') "E_NNP", i + END IF + END DO + WRITE (unit_nr, "(A)") "" + + END IF + + WRITE (fmt_string, "(A,I3,A)") "(2X,", nnp%n_committee + 2, "(F20.9,1X))" + WRITE (unit_nr, fmt_string) nnp%bias_sigma, nnp%bias_energy, nnp%committee_energy + + END SUBROUTINE nnp_print_bias_energy + +! ************************************************************************************************** +!> \brief Print NNP bias forces +!> \param nnp ... +!> \param unit_nr ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_print_bias_forces(nnp, unit_nr) + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: unit_nr + + CHARACTER(len=default_path_length) :: fmt_string + INTEGER :: i + + ! TODO use write_particle_coordinates from particle_methods.F + WRITE (unit_nr, *) nnp%num_atoms + WRITE (unit_nr, "(A,F20.9)") "NNP bias forces [a.u.] for bias energy [a.u]=", nnp%bias_energy + + fmt_string = "(A4,1X,3F20.10)" + DO i = 1, nnp%num_atoms + WRITE (unit_nr, fmt_string) nnp%atoms(nnp%sort_inv(i)), nnp%bias_forces(:, i) + END DO + + END SUBROUTINE nnp_print_bias_forces + +! ************************************************************************************************** +!> \brief Print NNP summed forces +!> \param nnp ... +!> \param print_section ... +!> \param unit_nr ... +!> \param file_is_new ... +!> \date 2020-10-10 +!> \author Christoph Schran (christoph.schran@rub.de) +! ************************************************************************************************** + SUBROUTINE nnp_print_sumforces(nnp, print_section, unit_nr, file_is_new) + TYPE(nnp_type), INTENT(INOUT) :: nnp + TYPE(section_vals_type), INTENT(IN), POINTER :: print_section + INTEGER, INTENT(IN) :: unit_nr + LOGICAL, INTENT(IN) :: file_is_new + + CHARACTER(len=default_path_length) :: fmt_string + CHARACTER(LEN=default_string_length), & + DIMENSION(:), POINTER :: atomlist + INTEGER :: i, ig, j, n + REAL(KIND=dp), DIMENSION(3) :: rvec + + NULLIFY (atomlist) + IF (file_is_new) THEN + WRITE (unit_nr, "(A)") "# Summed forces [a.u.]" + END IF + + rvec = 0.0_dp + + ! get atoms to sum over: + CALL section_vals_val_get(print_section, "SUM_FORCE%ATOM_LIST", & + c_vals=atomlist) + IF (ASSOCIATED(atomlist)) THEN + n = SIZE(atomlist) + DO i = 1, nnp%num_atoms + DO j = 1, n + ig = nnp%sort_inv(i) + IF (TRIM(ADJUSTL(atomlist(j))) == TRIM(ADJUSTL(nnp%atoms(ig)))) THEN + rvec(:) = rvec(:) + nnp%nnp_forces(:, i) + END IF + END DO + END DO + END IF + + fmt_string = "(3(F20.10,1X))" + WRITE (unit_nr, fmt_string) rvec + + END SUBROUTINE nnp_print_sumforces + +END MODULE nnp_force diff --git a/src/nnp_model.F b/src/nnp_model.F new file mode 100644 index 0000000000..403fa35046 --- /dev/null +++ b/src/nnp_model.F @@ -0,0 +1,262 @@ +!--------------------------------------------------------------------------------------------------! +! CP2K: A general program to perform molecular dynamics simulations ! +! Copyright 2000-2020 CP2K developers group ! +! ! +! SPDX-License-Identifier: GPL-2.0-or-later ! +!--------------------------------------------------------------------------------------------------! + +! ************************************************************************************************** +!> \brief Methods dealing with core routines for artificial neural networks +!> \author Christoph Schran (christoph.schran@rub.de) +!> \date 2020-10-10 +! ************************************************************************************************** +MODULE nnp_model + + USE cp_log_handling, ONLY: cp_get_default_logger,& + cp_logger_get_default_unit_nr,& + cp_logger_type + USE cp_para_types, ONLY: cp_para_env_type + USE kinds, ONLY: default_string_length,& + dp + USE nnp_environment_types, ONLY: & + nnp_actfnct_cos, nnp_actfnct_exp, nnp_actfnct_gaus, nnp_actfnct_invsig, nnp_actfnct_lin, & + nnp_actfnct_quad, nnp_actfnct_sig, nnp_actfnct_softplus, nnp_actfnct_tanh, nnp_arc_type, & + nnp_type +#include "./base/base_uses.f90" + + IMPLICIT NONE + + PRIVATE + + LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .TRUE. + CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'nnp_model' + + PUBLIC :: nnp_write_arc, & + nnp_predict, & + nnp_gradients + +CONTAINS + +! ************************************************************************************************** +!> \brief Write neural network architecture information +!> \param nnp ... +!> \param para_env ... +! ************************************************************************************************** + SUBROUTINE nnp_write_arc(nnp, para_env) + TYPE(nnp_type), INTENT(IN) :: nnp + TYPE(cp_para_env_type), INTENT(IN), POINTER :: para_env + + CHARACTER(len=default_string_length) :: my_label + INTEGER :: i, j, unit_nr + TYPE(cp_logger_type), POINTER :: logger + + NULLIFY (logger) + logger => cp_get_default_logger() + + my_label = "NNP| " + IF (para_env%ionode) THEN + unit_nr = cp_logger_get_default_unit_nr(logger) + DO i = 1, nnp%n_ele + WRITE (unit_nr, *) TRIM(my_label)//" Neural network specification for element "// & + nnp%ele(i)//":" + DO j = 1, nnp%n_layer + WRITE (unit_nr, '(1X,A,1X,I3,1X,A,1X,I2)') TRIM(my_label), & + nnp%arc(i)%n_nodes(j), "nodes in layer", j + END DO + END DO + END IF + + END SUBROUTINE nnp_write_arc + +! ************************************************************************************************** +!> \brief Predict energy by evaluating neural network +!> \param arc ... +!> \param nnp ... +!> \param i_com ... +! ************************************************************************************************** + SUBROUTINE nnp_predict(arc, nnp, i_com) + TYPE(nnp_arc_type), INTENT(INOUT) :: arc + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: i_com + + CHARACTER(len=*), PARAMETER :: routineN = 'nnp_predict', routineP = moduleN//':'//routineN + + INTEGER :: handle, i, j + REAL(KIND=dp) :: norm + + CALL timeset(routineN, handle) + + DO i = 2, nnp%n_layer + ! Calculate node(i) + arc%layer(i)%node(:) = 0.0_dp + !Perform matrix-vector product + !y := alpha*A*x + beta*y + !with A = layer(i)*weights + !and x = layer(i-1)%node + !and y = layer(i)%node + CALL DGEMV('T', & !transpose matrix A + arc%n_nodes(i - 1), & !number of rows of A + arc%n_nodes(i), & !number of columns of A + 1.0_dp, & ! alpha + arc%layer(i)%weights(:, :, i_com), & !matrix A + arc%n_nodes(i - 1), & !leading dimension of A + arc%layer(i - 1)%node, & !vector x + 1, & !increment for the elements of x + 1.0_dp, & !beta + arc%layer(i)%node, & !vector y + 1) !increment for the elements of y + + ! Add bias weight + DO j = 1, arc%n_nodes(i) + arc%layer(i)%node(j) = arc%layer(i)%node(j) + arc%layer(i)%bweights(j, i_com) + END DO + + ! Normalize by number of nodes in previous layer if requested + IF (nnp%normnodes) THEN + norm = 1.0_dp/REAL(arc%n_nodes(i - 1), dp) + DO j = 1, arc%n_nodes(i) + arc%layer(i)%node(j) = arc%layer(i)%node(j)*norm + END DO + END IF + + ! Store node values before application of activation function + ! (needed for derivatives) + DO j = 1, arc%n_nodes(i) + arc%layer(i)%node_grad(j) = arc%layer(i)%node(j) + END DO + + ! Apply activation function: + SELECT CASE (nnp%actfnct(i - 1)) + CASE (nnp_actfnct_tanh) + arc%layer(i)%node(:) = TANH(arc%layer(i)%node(:)) + CASE (nnp_actfnct_gaus) + arc%layer(i)%node(:) = EXP(-0.5_dp*arc%layer(i)%node(:)**2) + CASE (nnp_actfnct_lin) + CONTINUE + CASE (nnp_actfnct_cos) + arc%layer(i)%node(:) = COS(arc%layer(i)%node(:)) + CASE (nnp_actfnct_sig) + arc%layer(i)%node(:) = 1.0_dp/(1.0_dp + EXP(-1.0_dp*arc%layer(i)%node(:))) + CASE (nnp_actfnct_invsig) + arc%layer(i)%node(:) = 1.0_dp - 1.0_dp/(1.0_dp + EXP(-1.0_dp*arc%layer(i)%node(:))) + CASE (nnp_actfnct_exp) + arc%layer(i)%node(:) = EXP(-1.0_dp*arc%layer(i)%node(:)) + CASE (nnp_actfnct_softplus) + arc%layer(i)%node(:) = LOG(EXP(arc%layer(i)%node(:)) + 1.0_dp) + CASE (nnp_actfnct_quad) + arc%layer(i)%node(:) = arc%layer(i)%node(:)**2 + CASE DEFAULT + CPABORT("NNP| Error: Unknown activation function") + END SELECT + END DO + + CALL timestop(handle) + + END SUBROUTINE nnp_predict + +! ************************************************************************************************** +!> \brief Calculate gradients of neural network +!> \param arc ... +!> \param nnp ... +!> \param i_com ... +!> \param denergydsym ... +! ************************************************************************************************** + SUBROUTINE nnp_gradients(arc, nnp, i_com, denergydsym) + TYPE(nnp_arc_type), INTENT(INOUT) :: arc + TYPE(nnp_type), INTENT(INOUT) :: nnp + INTEGER, INTENT(IN) :: i_com + REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: denergydsym + + CHARACTER(len=*), PARAMETER :: routineN = 'nnp_gradients', routineP = moduleN//':'//routineN + + INTEGER :: handle, i, j, k + REAL(KIND=dp) :: norm + + CALL timeset(routineN, handle) + + norm = 1.0_dp + + DO i = 2, nnp%n_layer + + ! Apply activation function: + SELECT CASE (nnp%actfnct(i - 1)) + CASE (nnp_actfnct_tanh) + arc%layer(i)%node_grad(:) = 1.0_dp - arc%layer(i)%node(:)**2 !tanh(x)'=1-tanh(x)**2 + CASE (nnp_actfnct_gaus) + arc%layer(i)%node_grad(j) = -1.0_dp*arc%layer(i)%node(j)*arc%layer(i)%node_grad(j) + CASE (nnp_actfnct_lin) + arc%layer(i)%node_grad(:) = 1.0_dp + CASE (nnp_actfnct_cos) + arc%layer(i)%node_grad(j) = -SIN(arc%layer(i)%node_grad(j)) + CASE (nnp_actfnct_sig) + arc%layer(i)%node_grad(j) = EXP(-arc%layer(i)%node_grad(j))/ & + (1.0_dp + EXP(-1.0_dp*arc%layer(i)%node_grad(j)))**2 + CASE (nnp_actfnct_invsig) + arc%layer(i)%node_grad(j) = -1.0_dp*EXP(-1.0_dp*arc%layer(i)%node_grad(j))/ & + (1.0_dp + EXP(-1.0_dp*arc%layer(i)%node_grad(j)))**2 + CASE (nnp_actfnct_exp) + arc%layer(i)%node_grad(j) = -1.0_dp*arc%layer(i)%node(j) + CASE (nnp_actfnct_softplus) + arc%layer(i)%node_grad(j) = (EXP(arc%layer(i)%node(j)) + 1.0_dp)/ & + EXP(arc%layer(i)%node(j)) + CASE (nnp_actfnct_quad) + arc%layer(i)%node_grad(j) = 2.0_dp*arc%layer(i)%node_grad(j) + CASE DEFAULT + CPABORT("NNP| Error: Unknown activation function") + END SELECT + ! Normalize by number of nodes in previous layer if requested + IF (nnp%normnodes) THEN + norm = 1.0_dp/REAL(arc%n_nodes(i - 1), dp) + arc%layer(i)%node_grad(:) = norm*arc%layer(i)%node_grad(:) + END IF + + END DO + + ! calculate \frac{\partial f^1(x_j^1)}{\partial G_i}*a_{ij}^{01} + DO j = 1, arc%n_nodes(2) + DO i = 1, arc%n_nodes(1) + arc%layer(2)%tmp_der(i, j) = arc%layer(2)%node_grad(j)*arc%layer(2)%weights(i, j, i_com) + END DO + END DO + + DO k = 3, nnp%n_layer + ! Reset tmp_der: + arc%layer(k)%tmp_der(:, :) = 0.0_dp + !Perform matrix-matrix product + !C := alpha*A*B + beta*C + !with A = layer(k-1)%tmp_der + !and B = layer(k)%weights + !and C = tmp + CALL DGEMM('N', & !don't transpose matrix A + 'N', & !don't transpose matrix B + arc%n_nodes(1), & !number of rows of A + arc%n_nodes(k), & !number of columns of B + arc%n_nodes(k - 1), & !number of col of A and nb of rows of B + 1.0_dp, & !alpha + arc%layer(k - 1)%tmp_der, & !matrix A + arc%n_nodes(1), & !leading dimension of A + arc%layer(k)%weights(:, :, i_com), & !matrix B + arc%n_nodes(k - 1), & !leading dimension of B + 1.0_dp, & !beta + arc%layer(k)%tmp_der, & !matrix C + arc%n_nodes(1)) !leading dimension of C + + ! sum over all nodes in the target layer + DO j = 1, arc%n_nodes(k) + ! sum over input layer + DO i = 1, arc%n_nodes(1) + arc%layer(k)%tmp_der(i, j) = arc%layer(k)%node_grad(j)* & + arc%layer(k)%tmp_der(i, j) + END DO + END DO + END DO + + DO i = 1, arc%n_nodes(1) + denergydsym(i) = arc%layer(nnp%n_layer)%tmp_der(i, 1) + END DO + + CALL timestop(handle) + + END SUBROUTINE nnp_gradients + +END MODULE nnp_model diff --git a/src/start/cp2k_runs.F b/src/start/cp2k_runs.F index df62d38bc3..f44d29db14 100644 --- a/src/start/cp2k_runs.F +++ b/src/start/cp2k_runs.F @@ -79,8 +79,8 @@ MODULE cp2k_runs grid_library_set_config USE input_constants, ONLY: & bsse_run, cell_opt_run, debug_run, do_atom, do_band, do_cp2k, do_embed, do_farming, & - do_fist, do_mixed, do_opt_basis, do_optimize_input, do_qmmm, do_qs, do_sirius, do_swarm, & - do_tamc, do_test, do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, & + do_fist, do_mixed, do_nnp, do_opt_basis, do_optimize_input, do_qmmm, do_qs, do_sirius, & + do_swarm, do_tamc, do_test, do_tree_mc, do_tree_mc_ana, driver_run, ehrenfest, & electronic_spectra_run, energy_force_run, energy_run, geo_opt_run, linear_response_run, & mol_dyn_run, mon_car_run, negf_run, none_run, pint_run, real_time_propagation, & tree_mc_run, vib_anal @@ -318,6 +318,7 @@ CONTAINS method_name_id /= do_sirius .AND. & method_name_id /= do_qmmm .AND. & method_name_id /= do_mixed .AND. & + method_name_id /= do_nnp .AND. & method_name_id /= do_embed .AND. & method_name_id /= do_fist) & CPABORT("Energy/Force run not available for all methods ") diff --git a/tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp b/tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp new file mode 100644 index 0000000000..394a5ba017 --- /dev/null +++ b/tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp @@ -0,0 +1,285 @@ +&GLOBAL + PROJECT H2O-64_C-NNP_MD + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &PRINT + &FORCES_SIGMA + &EACH + MD 1 + &END EACH + &END FORCES_SIGMA + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &END PRINT + &END NNP + &SUBSYS + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 + O -1.22265e+01 1.88922e+01 1.22586e+01 + H -1.30864e+01 1.91960e+01 1.25589e+01 + H -1.24514e+01 1.85998e+01 1.13819e+01 + O 1.36461e+00 4.68750e+00 1.60747e+01 + H 7.72200e-01 5.33188e+00 1.57089e+01 + H 9.29141e-01 4.08655e+00 1.67302e+01 + O -3.42189e+00 3.99641e+00 1.25722e+01 + H -2.47934e+00 4.05205e+00 1.23867e+01 + H -3.57781e+00 4.18579e+00 1.34994e+01 + O -1.24581e+01 5.26919e+00 -2.78020e+00 + H -1.16741e+01 4.62996e+00 -2.73820e+00 + H -1.31545e+01 4.83976e+00 -3.28648e+00 + O -1.28746e+01 1.42299e+01 1.09750e+01 + H -1.24085e+01 1.34881e+01 1.12941e+01 + H -1.21702e+01 1.49231e+01 1.07995e+01 + O 1.62166e+01 1.09216e+01 2.09580e+00 + H 1.57766e+01 1.01531e+01 2.51719e+00 + H 1.67008e+01 1.05417e+01 1.31827e+00 + O 1.01736e+01 1.29294e+01 3.09205e+00 + H 1.07736e+01 1.26309e+01 3.73607e+00 + H 9.56179e+00 1.21322e+01 2.94022e+00 + O 7.77605e+00 4.98249e+00 -2.29855e+00 + H 8.07228e+00 4.60108e+00 -1.47153e+00 + H 6.99714e+00 5.40667e+00 -2.04022e+00 + O 1.45828e+01 2.43851e+00 2.33359e+00 + H 1.38598e+01 2.38788e+00 1.70989e+00 + H 1.44095e+01 3.36726e+00 2.62982e+00 + O -6.66475e+00 9.71604e+00 2.17394e+01 + H -6.28708e+00 1.01763e+01 2.09149e+01 + H -5.93185e+00 9.37252e+00 2.22292e+01 + O 1.00730e+00 7.62893e+00 -3.71784e+00 + H 1.95122e+00 7.70838e+00 -3.49284e+00 + H 7.82096e-01 6.70589e+00 -3.39957e+00 + O -2.00359e+00 8.81074e+00 4.64761e+00 + H -2.33580e+00 9.40933e+00 3.96349e+00 + H -1.02960e+00 8.88476e+00 4.52207e+00 + O 1.22512e+01 1.02395e+01 9.10079e+00 + H 1.26698e+01 1.09565e+01 8.67039e+00 + H 1.27142e+01 9.38279e+00 8.86118e+00 + O -2.44413e-01 1.58435e+01 1.32546e+01 + H 4.70418e-03 1.66272e+01 1.27534e+01 + H -4.22892e-01 1.52262e+01 1.25256e+01 + O 1.72535e+01 -6.21439e+00 1.89575e+01 + H 1.72624e+01 -7.18011e+00 1.89259e+01 + H 1.64465e+01 -5.96877e+00 1.85268e+01 + O 1.57232e+00 8.55013e+00 3.48535e+00 + H 1.78649e+00 8.35399e+00 4.39869e+00 + H 9.16331e-01 7.79040e+00 3.31060e+00 + O 9.73687e+00 1.05344e+01 -1.23350e+01 + H 9.33966e+00 1.14367e+01 -1.23735e+01 + H 1.07177e+01 1.06235e+01 -1.25126e+01 + O 3.19186e+00 -1.70399e+00 6.69143e+00 + H 2.64086e+00 -9.10809e-01 6.70096e+00 + H 3.29213e+00 -1.99342e+00 7.64120e+00 + O 5.01286e+00 3.41556e+00 7.01155e+00 + H 5.25540e+00 3.30163e+00 7.95343e+00 + H 5.82406e+00 3.47012e+00 6.52344e+00 + O 1.62156e+01 -8.66637e-01 -2.85105e+00 + H 1.70564e+01 -1.46010e+00 -2.85949e+00 + H 1.58233e+01 -9.45766e-01 -1.95729e+00 + O 1.83924e+01 1.54523e+01 9.37872e+00 + H 1.77021e+01 1.55025e+01 1.00248e+01 + H 1.90378e+01 1.61722e+01 9.59111e+00 + O 1.24374e+01 -8.71873e+00 -6.55194e+00 + H 1.32456e+01 -9.18214e+00 -6.25474e+00 + H 1.17443e+01 -9.43587e+00 -6.45253e+00 + O -2.12768e+00 -4.80632e+00 1.36396e+01 + H -1.96159e+00 -3.92263e+00 1.32748e+01 + H -3.14023e+00 -4.92484e+00 1.35854e+01 + O 5.47695e+00 -1.27886e+01 1.81295e+01 + H 6.04948e+00 -1.29269e+01 1.88822e+01 + H 4.74944e+00 -1.34313e+01 1.82705e+01 + O 9.06380e+00 1.35284e+01 1.29268e+01 + H 9.07296e+00 1.44234e+01 1.26473e+01 + H 9.45712e+00 1.34905e+01 1.38276e+01 + O 6.54756e+00 -1.19597e+01 1.23068e+01 + H 5.90365e+00 -1.14874e+01 1.28455e+01 + H 7.46789e+00 -1.16610e+01 1.25290e+01 + O -3.25432e+00 -2.19516e+00 1.51833e+01 + H -3.21119e+00 -2.38945e+00 1.42337e+01 + H -4.18029e+00 -2.00474e+00 1.54965e+01 + O 1.91612e+01 2.06427e+01 4.17300e+00 + H 1.82599e+01 2.04221e+01 4.00929e+00 + H 1.91792e+01 2.15952e+01 4.03867e+00 + O 1.66290e+01 4.75612e+00 3.61679e+00 + H 1.74165e+01 4.29018e+00 3.87743e+00 + H 1.59040e+01 4.43119e+00 4.10392e+00 + O -1.44686e+01 1.26932e+00 -6.11559e+00 + H -1.39041e+01 5.86834e-01 -6.47353e+00 + H -1.47800e+01 1.12280e+00 -5.19548e+00 + O 2.42216e+00 1.29159e+01 4.10819e+00 + H 1.94154e+00 1.35142e+01 3.57260e+00 + H 2.79204e+00 1.23487e+01 3.45220e+00 + O 1.73061e+01 1.46385e+01 1.43734e+00 + H 1.63960e+01 1.47548e+01 1.71543e+00 + H 1.76820e+01 1.46746e+01 2.27931e+00 + O 3.42317e+00 1.38776e+01 8.37823e+00 + H 4.23289e+00 1.39700e+01 7.90067e+00 + H 3.52615e+00 1.31451e+01 8.97284e+00 + O -4.91217e+00 2.36164e+01 2.01281e+01 + H -4.02584e+00 2.34706e+01 1.97583e+01 + H -4.83605e+00 2.41434e+01 2.09762e+01 + O 2.03093e+01 8.75645e+00 -1.55507e+00 + H 2.10323e+01 9.38853e+00 -1.42815e+00 + H 2.04404e+01 8.12820e+00 -2.30558e+00 + O 1.76327e+01 6.21611e+00 -1.45303e+00 + H 1.71851e+01 6.65247e+00 -2.18930e+00 + H 1.75960e+01 6.94078e+00 -7.72611e-01 + O -1.18565e+01 -3.09341e+00 6.38427e+00 + H -1.19187e+01 -3.99992e+00 6.73656e+00 + H -1.09607e+01 -2.82121e+00 6.56532e+00 + O 1.43422e+01 -5.83286e+00 5.75163e+00 + H 1.42072e+01 -6.54550e+00 5.13562e+00 + H 1.40520e+01 -6.07263e+00 6.61672e+00 + O -1.09658e+00 6.20827e+00 5.58702e+00 + H -2.04987e+00 5.94104e+00 5.55373e+00 + H -6.82508e-01 5.41005e+00 5.89003e+00 + O 8.13776e+00 2.00921e+00 1.68148e+01 + H 8.76908e+00 1.47311e+00 1.62659e+01 + H 8.54559e+00 2.38894e+00 1.76389e+01 + O 5.85530e-02 -5.94011e-01 1.74546e+01 + H 9.62140e-01 -3.14517e-01 1.72799e+01 + H 8.96428e-02 -1.51268e+00 1.77940e+01 + O 2.76735e+01 6.07294e-01 1.20603e+01 + H 2.83472e+01 7.61041e-01 1.26958e+01 + H 2.71949e+01 -1.57857e-01 1.24586e+01 + O 9.89541e+00 -7.95756e+00 8.17742e+00 + H 9.62897e+00 -8.79966e+00 8.58524e+00 + H 9.28724e+00 -7.36014e+00 8.69880e+00 + O -4.41370e+00 2.01893e+01 8.05879e+00 + H -3.76101e+00 2.08195e+01 7.70885e+00 + H -4.49934e+00 1.95070e+01 7.38700e+00 + O 1.69978e+01 3.63080e+00 1.16373e+01 + H 1.73181e+01 3.30370e+00 1.25129e+01 + H 1.70855e+01 4.57727e+00 1.16857e+01 + O 6.48319e+00 1.09264e+01 3.40103e+00 + H 5.63763e+00 1.09926e+01 2.85932e+00 + H 6.32943e+00 1.16692e+01 4.05745e+00 + O 4.49883e+00 7.78536e+00 1.31436e+01 + H 3.57897e+00 7.92015e+00 1.28978e+01 + H 4.40785e+00 7.58602e+00 1.41304e+01 + O 2.23801e+01 -2.58249e+00 1.98136e+01 + H 2.25024e+01 -2.69404e+00 1.88603e+01 + H 2.32700e+01 -2.40926e+00 2.01391e+01 + O 7.60549e+00 2.01167e+01 1.52318e+00 + H 7.40576e+00 2.04479e+01 2.44617e+00 + H 6.89393e+00 1.95406e+01 1.16986e+00 + O -9.80851e+00 1.51818e+01 5.82547e+00 + H -8.98420e+00 1.54916e+01 6.23087e+00 + H -9.53181e+00 1.46114e+01 5.10912e+00 + O 1.89878e+00 3.39080e+00 9.95468e+00 + H 2.53193e+00 3.64424e+00 1.06749e+01 + H 2.50766e+00 2.74971e+00 9.48478e+00 + O 9.54794e+00 1.39595e+01 -3.42910e+00 + H 8.80101e+00 1.35453e+01 -2.93926e+00 + H 1.02792e+01 1.39828e+01 -2.79475e+00 + O -3.92553e+00 -7.74473e+00 -9.61729e+00 + H -3.86420e+00 -6.99741e+00 -8.98787e+00 + H -3.75817e+00 -8.54726e+00 -9.04343e+00 + O 4.40924e-01 1.07127e+01 1.20586e+01 + H 8.39311e-01 9.90666e+00 1.24284e+01 + H 3.58876e-01 1.05758e+01 1.11107e+01 + O 1.21277e+01 6.70656e+00 3.12351e+00 + H 1.18665e+01 6.60036e+00 4.03971e+00 + H 1.13586e+01 6.98032e+00 2.60943e+00 + O 2.64855e+01 8.45521e+00 -1.18313e+01 + H 2.64488e+01 8.37541e+00 -1.08669e+01 + H 2.59151e+01 7.70284e+00 -1.22222e+01 + O 8.76592e+00 6.61206e+00 4.83144e+00 + H 9.47545e+00 7.33383e+00 4.67087e+00 + H 7.97602e+00 7.11755e+00 4.74199e+00 + O -4.62340e+00 1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &END SUBSYS +&END FORCE_EVAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TIMESTEP 0.5 + TEMPERATURE 300 + &THERMOSTAT + TYPE CSVR + REGION GLOBAL + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT + &PRINT + FORCE_LAST + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION diff --git a/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp b/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp new file mode 100644 index 0000000000..5515e5d30f --- /dev/null +++ b/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp @@ -0,0 +1,298 @@ +&GLOBAL + PROJECT H2O-64_C-NNP_biased_MD + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &BIAS + SIGMA_0 [hartree] 0.0001 + K_B 5000 + ALIGN_NNP_ENERGIES 3.7512433673534811E+03 3.7512444099257964E+03 3.7512439185529488E+03 3.7512431538151554E+03 \ + 3.7512424733561511E+03 3.7512436390725293E+03 3.7512420236900825E+03 3.7512430756277122E+03 + &PRINT + &BIAS_ENERGY + &EACH + MD 1 + &END EACH + &END BIAS_ENERGY + &END PRINT + &END BIAS + &PRINT + &FORCES_SIGMA + &EACH + MD 1 + &END EACH + &END FORCES_SIGMA + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &END PRINT + &END NNP + &SUBSYS + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 + O -1.22265e+01 1.88922e+01 1.22586e+01 + H -1.30864e+01 1.91960e+01 1.25589e+01 + H -1.24514e+01 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-9.53181e+00 1.46114e+01 5.10912e+00 + O 1.89878e+00 3.39080e+00 9.95468e+00 + H 2.53193e+00 3.64424e+00 1.06749e+01 + H 2.50766e+00 2.74971e+00 9.48478e+00 + O 9.54794e+00 1.39595e+01 -3.42910e+00 + H 8.80101e+00 1.35453e+01 -2.93926e+00 + H 1.02792e+01 1.39828e+01 -2.79475e+00 + O -3.92553e+00 -7.74473e+00 -9.61729e+00 + H -3.86420e+00 -6.99741e+00 -8.98787e+00 + H -3.75817e+00 -8.54726e+00 -9.04343e+00 + O 4.40924e-01 1.07127e+01 1.20586e+01 + H 8.39311e-01 9.90666e+00 1.24284e+01 + H 3.58876e-01 1.05758e+01 1.11107e+01 + O 1.21277e+01 6.70656e+00 3.12351e+00 + H 1.18665e+01 6.60036e+00 4.03971e+00 + H 1.13586e+01 6.98032e+00 2.60943e+00 + O 2.64855e+01 8.45521e+00 -1.18313e+01 + H 2.64488e+01 8.37541e+00 -1.08669e+01 + H 2.59151e+01 7.70284e+00 -1.22222e+01 + O 8.76592e+00 6.61206e+00 4.83144e+00 + H 9.47545e+00 7.33383e+00 4.67087e+00 + H 7.97602e+00 7.11755e+00 4.74199e+00 + O -4.62340e+00 1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &END SUBSYS +&END FORCE_EVAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TIMESTEP 0.5 + TEMPERATURE 300 + &THERMOSTAT + TYPE CSVR + REGION GLOBAL + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT + &PRINT + FORCE_LAST + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION diff --git a/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp b/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp new file mode 100644 index 0000000000..cd691cc61e --- /dev/null +++ b/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp @@ -0,0 +1,302 @@ +&GLOBAL + PROJECT H2O-64_C-NNP_biased_MD + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL + +&EXT_RESTART + RESTART_FILE_NAME H2O-64_C-NNP_biased_MD-1.restart +&END EXT_RESTART + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &BIAS + SIGMA_0 [hartree] 0.0001 + K_B 5000 + ALIGN_NNP_ENERGIES 3.7512433673534811E+03 3.7512444099257964E+03 3.7512439185529488E+03 3.7512431538151554E+03 \ + 3.7512424733561511E+03 3.7512436390725293E+03 3.7512420236900825E+03 3.7512430756277122E+03 + &PRINT + &BIAS_ENERGY + &EACH + MD 1 + &END EACH + &END BIAS_ENERGY + &END PRINT + &END BIAS + &PRINT + &FORCES_SIGMA + &EACH + MD 1 + &END EACH + &END FORCES_SIGMA + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &END PRINT + &END NNP + &SUBSYS + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 + O 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1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &END SUBSYS +&END FORCE_EVAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TIMESTEP 0.5 + TEMPERATURE 300 + &THERMOSTAT + TYPE CSVR + REGION GLOBAL + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT + &PRINT + FORCE_LAST + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION diff --git a/tests/NNP/regtest-1/H2O-64_NNP_MD.inp b/tests/NNP/regtest-1/H2O-64_NNP_MD.inp new file mode 100644 index 0000000000..e5e16530e3 --- /dev/null +++ b/tests/NNP/regtest-1/H2O-64_NNP_MD.inp @@ -0,0 +1,259 @@ +&GLOBAL + PROJECT H2O-64_NNP_MD + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &PRINT + &FORCES + &EACH + MD 1 + &END EACH + &END FORCES + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &END PRINT + &END NNP + &SUBSYS + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + O 5.08473e+00 -2.09187e+00 -1.25202e+01 + H 5.79642e+00 -1.44510e+00 -1.27056e+01 + H 5.42957e+00 -2.91898e+00 -1.21944e+01 + O 4.02996e+00 7.60544e+00 -3.68524e+00 + H 4.27003e+00 6.94768e+00 -4.41446e+00 + H 4.77458e+00 8.28889e+00 -3.67208e+00 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1.64770e+01 6.19871e+00 + H -3.86477e+00 1.63481e+01 6.84392e+00 + H -4.32266e+00 1.73531e+01 5.96346e+00 + O 1.34005e+01 1.83837e-01 -4.66240e+00 + H 1.42490e+01 6.28182e-01 -4.64394e+00 + H 1.29981e+01 4.69258e-01 -5.47766e+00 + O 4.34821e+00 7.30338e+00 3.29043e+00 + H 3.53537e+00 7.62296e+00 3.70824e+00 + H 4.26206e+00 6.32561e+00 3.39956e+00 + O 1.95906e+01 -1.17755e+01 2.21130e+01 + H 1.93794e+01 -1.16587e+01 2.30772e+01 + H 1.92405e+01 -1.09217e+01 2.17462e+01 + &END COORD + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC XYZ + &END CELL + &END SUBSYS +&END FORCE_EVAL + +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TIMESTEP 0.5 + TEMPERATURE 300 + &THERMOSTAT + TYPE CSVR + REGION GLOBAL + &CSVR + TIMECON 30.00 + &END CSVR + &END THERMOSTAT + &PRINT + FORCE_LAST + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION diff --git a/tests/NNP/regtest-1/H2O_C-NNP_MD.inp b/tests/NNP/regtest-1/H2O_C-NNP_MD.inp new file mode 100644 index 0000000000..8d812e2dfa --- /dev/null +++ b/tests/NNP/regtest-1/H2O_C-NNP_MD.inp @@ -0,0 +1,84 @@ +&GLOBAL + PROJECT H2O_C-NNP_MD + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL + +&FORCE_EVAL + METHOD NNP + &NNP + NNP_INPUT_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn + SCALE_FILE_NAME NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights + &END MODEL + &MODEL + WEIGHTS NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights + &END MODEL + &PRINT + &EXTRAPOLATION + &EACH + MD 1 + &END EACH + &END EXTRAPOLATION + &ENERGIES + &EACH + MD 1 + &END EACH + &END ENERGIES + &END PRINT + &END NNP + &SUBSYS + &COORD + O 1.78547e+01 1.48936e+01 4.30373e+00 + H 1.88171e+01 1.48191e+01 4.30668e+00 + H 1.76046e+01 1.40681e+01 4.71635e+00 + &END COORD + &CELL + ABC [angstrom] 12.42 12.42 12.42 + PERIODIC NONE + &END CELL + &END SUBSYS +&END FORCE_EVAL + +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 0.5 + TEMPERATURE 300 + &PRINT + FORCE_LAST + &ENERGY + &EACH + MD 1 + &END EACH + &END ENERGY + &END PRINT + &END MD + &PRINT + &TRAJECTORY + &EACH + MD 1 + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION diff --git a/tests/NNP/regtest-1/TEST_FILES b/tests/NNP/regtest-1/TEST_FILES new file mode 100644 index 0000000000..3df52df87c --- /dev/null +++ b/tests/NNP/regtest-1/TEST_FILES @@ -0,0 +1,9 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# see regtest/TEST_FILES +H2O-64_NNP_MD.inp 2 1.0E-14 0.375124218267E+04 +H2O_C-NNP_MD.inp 2 1.0E-14 0.586488095231E+02 +H2O-64_C-NNP_MD.inp 2 1.0E-14 0.375124235844E+04 +H2O-64_C-NNP_biased_MD.inp 2 1.0E-14 0.375124232248E+04 +H2O-64_C-NNP_biased_MD_restart.inp 2 1.0E-14 0.375124124406E+04 +#EOF diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index e225eb9fdc..bc83cd9e55 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -268,3 +268,4 @@ QS/regtest-almo-trustr QS/regtest-nlmo QS/regtest-hfx-ri libint Fist/regtest-gal19 +NNP/regtest-1