From 5aa03fe2f2079ca82d13d65b0bad76fe73525e25 Mon Sep 17 00:00:00 2001 From: Alexander Kaiser Date: Wed, 24 Apr 2019 10:50:26 +0200 Subject: [PATCH 1/5] Added farthest point samplign method This method is a filter for the training-set and can be used to reduce the training-set size easily. It chooses those N structures that are farthest from each other in terms of distances in sorted symmetry functions per structure. --- examples/nnp-fpssampling/input.data | 7980 ++++++++++++++++++++++ examples/nnp-fpssampling/input.nn | 657 ++ examples/nnp-fpssampling/output_ref | 1914 ++++++ src/application/nnp-fpssampling/main.cpp | 340 + src/application/nnp-fpssampling/makefile | 78 + src/libnnp/Structure.cpp | 72 +- src/libnnp/Structure.h | 22 +- 7 files changed, 11023 insertions(+), 40 deletions(-) create mode 100644 examples/nnp-fpssampling/input.data create mode 100644 examples/nnp-fpssampling/input.nn create mode 100644 examples/nnp-fpssampling/output_ref create mode 100644 src/application/nnp-fpssampling/main.cpp create mode 100644 src/application/nnp-fpssampling/makefile diff --git a/examples/nnp-fpssampling/input.data b/examples/nnp-fpssampling/input.data new file mode 100644 index 000000000..716179c78 --- /dev/null +++ b/examples/nnp-fpssampling/input.data @@ -0,0 +1,7980 @@ 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8.4191115743 0.0000000000 0.0000000000 Be 0.0000000000 0.0000000000 0.0038575365 0.0003648306 0.0068616535 +atom 12.6286673568 7.2911645023 0.0000000000 Be 0.0000000000 0.0000000000 -0.0012192177 0.0022202241 0.0082203378 +atom 16.7291847929 0.2565493932 6.6451200205 Be 0.0000000000 0.0000000000 0.0149947731 -0.0154361230 0.0140529255 +atom 21.1021684965 7.5779258563 6.5341954404 Be 0.0000000000 0.0000000000 -0.0016963797 -0.0165981217 0.0156200085 +atom 8.4592558346 0.0968711407 6.7977979751 Be 0.0000000000 0.0000000000 -0.0025900189 0.0024469612 -0.0018585955 +atom 12.4783195357 7.4008527810 6.8694053107 Be 0.0000000000 0.0000000000 0.0128717354 0.0031121374 -0.0089612951 +atom 23.0445502274 13.2970323185 10.2367727643 Be 0.0000000000 0.0000000000 0.0037612908 0.0064651575 0.0034020036 +atom 6.0836645005 6.1813378560 10.0584567931 Be 0.0000000000 0.0000000000 0.0232787772 -0.0042884634 -0.0009984465 +atom 21.0462617215 9.5238242115 10.3568834459 Be 0.0000000000 0.0000000000 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13.4265178587 10.2219158757 Be 0.0000000000 0.0000000000 0.0029302997 -0.0008164706 0.0003737549 +atom 8.4191110660 4.8607720574 0.8713904755 W 0.0000000000 0.0000000000 0.0072343659 0.0023909590 0.0083350715 +atom 12.6286668485 12.1519365596 0.8713904755 W 0.0000000000 0.0000000000 0.0050934070 -0.0006282510 0.0042256723 +atom 16.8382226404 4.8607720574 0.8713904755 W 0.0000000000 0.0000000000 0.0033631928 0.0046517870 -0.0088398638 +atom 21.0477784228 12.1519365596 0.8713904755 W 0.0000000000 0.0000000000 0.0036190597 0.0063543355 0.0103403882 +atom 12.6375549950 2.5420197360 7.7703835717 W 0.0000000000 0.0000000000 -0.0036564532 0.0017535297 0.0056072594 +atom 8.4535981853 9.9784204437 7.9479406960 W 0.0000000000 0.0000000000 -0.0083335968 -0.0221023252 -0.0301838298 +atom 4.2591377016 2.5749507179 7.7246914345 W 0.0000000000 0.0000000000 -0.0051325830 -0.0026495517 -0.0027412125 +atom 16.8882097651 9.8315234568 7.6678239745 W 0.0000000000 0.0000000000 -0.0144095068 0.0013080617 -0.0021574224 +atom 8.4036116469 9.6158933912 12.4237580301 W 0.0000000000 0.0000000000 -0.0031895761 0.0055362343 0.0101362443 +atom 4.2054886810 2.7243453662 12.2602876516 W 0.0000000000 0.0000000000 -0.0085225385 -0.0140415743 0.0167676289 +atom 12.9299875315 2.4786249563 12.3658675750 W 0.0000000000 0.0000000000 -0.0260722963 0.0073370586 0.0037913262 +atom 16.9389514979 9.8650066715 12.4305931546 W 0.0000000000 0.0000000000 -0.0192523418 -0.0008665985 0.0325982320 +atom 8.6056239337 12.1794868080 3.2689577639 Be 0.0000000000 0.0000000000 -0.0147761329 0.0007190217 0.0007921773 +atom 4.1125554952 4.8381475739 3.0713812754 Be 0.0000000000 0.0000000000 0.0173437525 0.0074848592 0.0102486145 +atom 10.6860128468 1.2821660059 3.3091184289 Be 0.0000000000 0.0000000000 -0.0093625501 -0.0021149251 -0.0054909582 +atom 10.5809568948 8.4333898754 3.5052919197 Be 0.0000000000 0.0000000000 -0.0000756070 0.0108530053 -0.0149633693 +atom 12.8834424717 4.7186045572 3.1443690171 Be 0.0000000000 0.0000000000 -0.0204376134 0.0116497879 0.0061013831 +atom 2.2822071331 1.3308556733 3.2606585283 Be 0.0000000000 0.0000000000 -0.0136378423 -0.0072277153 -0.0020899987 +atom 6.4332455439 8.5113825872 3.3115800469 Be 0.0000000000 0.0000000000 -0.0029660244 0.0059884396 -0.0075823383 +atom 14.6691377179 8.6216226613 3.3620442300 Be 0.0000000000 0.0000000000 0.0055399263 -0.0028148566 -0.0044236867 +atom 6.3813664779 1.3072066354 3.2675970530 Be 0.0000000000 0.0000000000 -0.0004893092 0.0009835920 0.0004422170 +atom 15.0056443926 1.1437250199 3.3832334347 Be 0.0000000000 0.0000000000 -0.0182103183 0.0074723908 -0.0133124038 +atom 16.7338557083 12.2856589956 3.4055704676 Be 0.0000000000 0.0000000000 0.0112695734 -0.0053264669 -0.0086503297 +atom 19.0196988905 8.6396841882 3.2196640007 Be 0.0000000000 0.0000000000 -0.0076801114 -0.0008524442 -0.0020999471 +atom 16.9052360743 5.0122742896 5.5200873094 W 0.0000000000 0.0000000000 -0.0028094115 -0.0071182900 0.0193496849 +atom 20.9681621680 12.2601874582 5.6791694099 W 0.0000000000 0.0000000000 0.0228205055 -0.0039351693 -0.0140220014 +atom 8.5760347182 4.9248928912 5.6524820413 W 0.0000000000 0.0000000000 -0.0251680939 -0.0006959295 -0.0084409336 +atom 12.6406471600 12.2987276789 5.6107072337 W 0.0000000000 0.0000000000 0.0030178924 -0.0050313000 0.0139765036 +atom 15.4120704311 10.1580002214 15.7613914320 H 0.0000000000 0.0000000000 0.0073046989 -0.0017830924 -0.0176986085 +energy -11.2464380369 +charge 0.0000000000 +end diff --git a/examples/nnp-fpssampling/input.nn b/examples/nnp-fpssampling/input.nn new file mode 100644 index 000000000..6ab4b7a9c --- /dev/null +++ b/examples/nnp-fpssampling/input.nn @@ -0,0 +1,657 @@ + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 3 # Number of elements. +elements Be W H # Specification of elements. + +#atom_energy W -0.3118 #Hartree (-8.485 eV) Free atom reference energy. +#atom_energy Be -0.1369 #Hartree (-3.727 eV) +# +cutoff_type 6 0.9 # Cutoff type and alpha from r_ci=alpha*r_c +#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 30 30 # Number of nodes in each hidden layer. +global_activation_short p p l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 60 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1-4 = MSEKF implementations (4-fastest)). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +#memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 5 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 5.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.020 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#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 25 3 # Write energy comparison. +write_trainforces 25 3 # Write force comparison. +write_weights_epoch 5 3 # Write weights. +write_neuronstats 25 3 # Write neuron statistics. +#write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# 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 0.10 # 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 0.3 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # 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 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# Generating radial symmetry function set: +# mode = shift +# alpha = 8.000E-01 +# r_min = 3.000E+00 +# r_cut = 1.300E+01 +# N = 10 +# grid = 3.0 3.82222222222 4.64444444444 5.46666666667 6.28888888889 7.11111111111 7.93333333333 8.75555555556 9.57777777778 10.4 +# Radial symmetry functions for element W +symfunction_short W 2 W 1.3 2.0 13.0 +symfunction_short W 2 W 1.0 3.0 13.0 +symfunction_short W 2 W 0.7 3.8 13.0 +symfunction_short W 2 W 0.7 4.6 13.0 +symfunction_short W 2 W 0.7 5.4 13.0 +symfunction_short W 2 W 0.7 6.2 13.0 +symfunction_short W 2 W 0.7 7.0 13.0 +symfunction_short W 2 W 0.7 8.5 13.0 +symfunction_short W 2 W 0.7 10.0 13.0 + +symfunction_short W 2 Be 1.3 2.0 13.0 +symfunction_short W 2 Be 1.0 3.0 13.0 +symfunction_short W 2 Be 0.7 3.8 13.0 +symfunction_short W 2 Be 0.7 4.6 13.0 +symfunction_short W 2 Be 0.7 5.4 13.0 +symfunction_short W 2 Be 0.7 6.2 13.0 +symfunction_short W 2 Be 0.7 7.0 13.0 +symfunction_short W 2 Be 0.7 8.5 13.0 +symfunction_short W 2 Be 0.7 10.0 13.0 + +symfunction_short W 2 H 1.3 2.0 13.0 +symfunction_short W 2 H 1.0 3.0 13.0 +symfunction_short W 2 H 0.7 3.8 13.0 +symfunction_short W 2 H 0.7 4.6 13.0 +symfunction_short W 2 H 0.7 5.4 13.0 +symfunction_short W 2 H 0.7 6.2 13.0 +symfunction_short W 2 H 0.7 7.0 13.0 +symfunction_short W 2 H 0.7 8.5 13.0 +symfunction_short W 2 H 0.7 10.0 13.0 + +# Radial symmetry functions for element Be +symfunction_short Be 2 W 1.3 2.0 13.0 +symfunction_short Be 2 W 1.0 3.0 13.0 +symfunction_short Be 2 W 0.7 3.8 13.0 +symfunction_short Be 2 W 0.7 4.6 13.0 +symfunction_short Be 2 W 0.7 5.4 13.0 +symfunction_short Be 2 W 0.7 6.2 13.0 +symfunction_short Be 2 W 0.7 7.0 13.0 +symfunction_short Be 2 W 0.7 8.5 13.0 +symfunction_short Be 2 W 0.7 10.0 13.0 + +symfunction_short Be 2 Be 1.3 2.0 13.0 +symfunction_short Be 2 Be 1.0 3.0 13.0 +symfunction_short Be 2 Be 0.7 3.8 13.0 +symfunction_short Be 2 Be 0.7 4.6 13.0 +symfunction_short Be 2 Be 0.7 5.4 13.0 +symfunction_short Be 2 Be 0.7 6.2 13.0 +symfunction_short Be 2 Be 0.7 7.0 13.0 +symfunction_short Be 2 Be 0.7 8.5 13.0 +symfunction_short Be 2 Be 0.7 10.0 13.0 + +symfunction_short Be 2 H 1.3 2.0 13.0 +symfunction_short Be 2 H 1.0 3.0 13.0 +symfunction_short Be 2 H 0.7 3.8 13.0 +symfunction_short Be 2 H 0.7 4.6 13.0 +symfunction_short Be 2 H 0.7 5.4 13.0 +symfunction_short Be 2 H 0.7 6.2 13.0 +symfunction_short Be 2 H 0.7 7.0 13.0 +symfunction_short Be 2 H 0.7 8.5 13.0 +symfunction_short Be 2 H 0.7 10.0 13.0 + +# Radial symmetry functions for element H +symfunction_short H 2 W 1.3 2.0 13.0 +symfunction_short H 2 W 1.0 3.0 13.0 +symfunction_short H 2 W 0.7 3.8 13.0 +symfunction_short H 2 W 0.7 4.6 13.0 +symfunction_short H 2 W 0.7 5.4 13.0 +symfunction_short H 2 W 0.7 6.2 13.0 +symfunction_short H 2 W 0.7 7.0 13.0 +symfunction_short H 2 W 0.7 8.5 13.0 +symfunction_short H 2 W 0.7 10.0 13.0 + +symfunction_short H 2 Be 1.3 2.0 13.0 +symfunction_short H 2 Be 1.0 3.0 13.0 +symfunction_short H 2 Be 0.7 3.8 13.0 +symfunction_short H 2 Be 0.7 4.6 13.0 +symfunction_short H 2 Be 0.7 5.4 13.0 +symfunction_short H 2 Be 0.7 6.2 13.0 +symfunction_short H 2 Be 0.7 7.0 13.0 +symfunction_short H 2 Be 0.7 8.5 13.0 +symfunction_short H 2 Be 0.7 10.0 13.0 + +# Generating narrow angular symmetry function set: +# mode = shift +# alpha = 8.000E-01 +# r_min = 3.000E+00 +# r_cut = 1.300E+01 +# N = 6 +# grid for rshift = 3.0 4.5 6.0 7.5 9.00 10.5 +# zetas = 1.0 4.0 9.0 +# Narrow angular symmetry functions for element W +# 3 <> +symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short W 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short Be 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short Be 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short Be 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +#including H +symfunction_short W 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W H 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W H 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W H 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W H 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W H 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W H 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W H 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W H 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W H 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W H 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W H 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W H 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short W 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short Be 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W H 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W H 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W H 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W H 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W H 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W H 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W H 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W H 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W H 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W H 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W H 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 W H 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + + + +# Generating wide angular symmetry function set: +# mode = shift +# alpha = 8.000E-01 +# r_min = 3.000E+00 +# r_cut = 1.300E+01 +# N = 10 +# grid = 3.0 4.0 5.0 6.0 7.0 8.0 9.0 +# zetas = 1.0 6.0 +# 9 <> +# Wide angular symmetry functions for element W +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + + + + diff --git a/examples/nnp-fpssampling/output_ref b/examples/nnp-fpssampling/output_ref new file mode 100644 index 000000000..29cb3409f --- /dev/null +++ b/examples/nnp-fpssampling/output_ref @@ -0,0 +1,1914 @@ + +*** SETUP: MPI **************************************************************** + +Number of processors: 1 +Process 1 of 1 (rank 0): login +******************************************************************************* + +******************************************************************************* + + NNP LIBRARY v2.0.0 + ------------------ + +Git branch : +Git revision: () + +Number of OpenMP threads: 56 +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: input.nn +Read 657 lines. +Found 544 lines with keywords. +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is not used. +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 3 +Element 0: H ( 1) +Element 1: Be ( 4) +Element 2: W ( 74) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 3 +Atomic energy offsets per element: +Element 0: 0.00000000E+00 +Element 1: 0.00000000E+00 +Element 2: 0.00000000E+00 +Energy offsets are automatically subtracted from reference energies. +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.900000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_POLY2 (6) +x := (r - rc * alpha) / (rc - rc * alpha) +f(x) = ((15 - 6x)x - 10)x^3 + 1 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +ty ..... Symmetry function type. +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs ..... Shift distance of Gaussian. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius. +ct ..... Cutoff type. +ca ..... Cutoff alpha. +ln ..... Line number in settings file. + +Short range atomic symmetry functions element H : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln +------------------------------------------------------------------------------- + 1 H 2 Be 7.000E-01 3.800E+00 1.300E+01 6 0.90 173 + 2 H 2 W 7.000E-01 3.800E+00 1.300E+01 6 0.90 163 + 3 H 2 Be 7.000E-01 4.600E+00 1.300E+01 6 0.90 174 + 4 H 2 W 7.000E-01 4.600E+00 1.300E+01 6 0.90 164 + 5 H 2 Be 7.000E-01 5.400E+00 1.300E+01 6 0.90 175 + 6 H 2 W 7.000E-01 5.400E+00 1.300E+01 6 0.90 165 + 7 H 2 Be 7.000E-01 6.200E+00 1.300E+01 6 0.90 176 + 8 H 2 W 7.000E-01 6.200E+00 1.300E+01 6 0.90 166 + 9 H 2 Be 7.000E-01 7.000E+00 1.300E+01 6 0.90 177 + 10 H 2 W 7.000E-01 7.000E+00 1.300E+01 6 0.90 167 + 11 H 2 Be 7.000E-01 8.500E+00 1.300E+01 6 0.90 178 + 12 H 2 W 7.000E-01 8.500E+00 1.300E+01 6 0.90 168 + 13 H 2 Be 7.000E-01 1.000E+01 1.300E+01 6 0.90 179 + 14 H 2 W 7.000E-01 1.000E+01 1.300E+01 6 0.90 169 + 15 H 2 Be 1.000E+00 3.000E+00 1.300E+01 6 0.90 172 + 16 H 2 W 1.000E+00 3.000E+00 1.300E+01 6 0.90 162 + 17 H 2 Be 1.300E+00 2.000E+00 1.300E+01 6 0.90 171 + 18 H 2 W 1.300E+00 2.000E+00 1.300E+01 6 0.90 161 + 19 H 3 Be Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 492 + 20 H 3 Be W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 467 + 21 H 3 W W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 442 + 22 H 3 Be Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 493 + 23 H 3 Be W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 468 + 24 H 3 W W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 443 + 25 H 3 Be Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 494 + 26 H 3 Be W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 469 + 27 H 3 W W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 444 + 28 H 3 Be Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 495 + 29 H 3 Be W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 470 + 30 H 3 W W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 445 + 31 H 3 Be Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 496 + 32 H 3 Be W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 471 + 33 H 3 W W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 446 + 34 H 3 Be Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 497 + 35 H 3 Be W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 472 + 36 H 3 W W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 447 + 37 H 3 Be Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 498 + 38 H 3 Be W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 473 + 39 H 3 W W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 448 + 40 H 3 Be Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 499 + 41 H 3 Be W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 474 + 42 H 3 W W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 449 + 43 H 3 Be Be 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 500 + 44 H 3 Be W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 475 + 45 H 3 W W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 450 + 46 H 3 Be Be 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 501 + 47 H 3 Be W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 476 + 48 H 3 W W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 451 + 49 H 3 Be Be 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 502 + 50 H 3 Be W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 477 + 51 H 3 W W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 452 + 52 H 3 Be Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 503 + 53 H 3 Be W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 478 + 54 H 3 W W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 453 + 55 H 3 Be Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 504 + 56 H 3 Be W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 479 + 57 H 3 W W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 454 + 58 H 3 Be Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 505 + 59 H 3 Be W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 480 + 60 H 3 W W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 455 + 61 H 3 Be Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 506 + 62 H 3 Be W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 481 + 63 H 3 W W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 456 + 64 H 3 Be Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 507 + 65 H 3 Be W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 482 + 66 H 3 W W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 457 + 67 H 3 Be Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 508 + 68 H 3 Be W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 483 + 69 H 3 W W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 458 + 70 H 3 Be Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 509 + 71 H 3 Be W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 484 + 72 H 3 W W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 459 + 73 H 3 Be Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 510 + 74 H 3 Be W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 485 + 75 H 3 W W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 460 + 76 H 3 Be Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 511 + 77 H 3 Be W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 486 + 78 H 3 W W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 461 + 79 H 3 Be Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 512 + 80 H 3 Be W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 487 + 81 H 3 W W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 462 + 82 H 3 Be Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 513 + 83 H 3 Be W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 488 + 84 H 3 W W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 463 + 85 H 3 Be Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 514 + 86 H 3 Be W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 489 + 87 H 3 W W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 464 + 88 H 3 Be Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 515 + 89 H 3 Be W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 490 + 90 H 3 W W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 465 +------------------------------------------------------------------------------- +Short range atomic symmetry functions element Be : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln +------------------------------------------------------------------------------- + 1 Be 2 H 7.000E-01 3.800E+00 1.300E+01 6 0.90 152 + 2 Be 2 Be 7.000E-01 3.800E+00 1.300E+01 6 0.90 142 + 3 Be 2 W 7.000E-01 3.800E+00 1.300E+01 6 0.90 132 + 4 Be 2 H 7.000E-01 4.600E+00 1.300E+01 6 0.90 153 + 5 Be 2 Be 7.000E-01 4.600E+00 1.300E+01 6 0.90 143 + 6 Be 2 W 7.000E-01 4.600E+00 1.300E+01 6 0.90 133 + 7 Be 2 H 7.000E-01 5.400E+00 1.300E+01 6 0.90 154 + 8 Be 2 Be 7.000E-01 5.400E+00 1.300E+01 6 0.90 144 + 9 Be 2 W 7.000E-01 5.400E+00 1.300E+01 6 0.90 134 + 10 Be 2 H 7.000E-01 6.200E+00 1.300E+01 6 0.90 155 + 11 Be 2 Be 7.000E-01 6.200E+00 1.300E+01 6 0.90 145 + 12 Be 2 W 7.000E-01 6.200E+00 1.300E+01 6 0.90 135 + 13 Be 2 H 7.000E-01 7.000E+00 1.300E+01 6 0.90 156 + 14 Be 2 Be 7.000E-01 7.000E+00 1.300E+01 6 0.90 146 + 15 Be 2 W 7.000E-01 7.000E+00 1.300E+01 6 0.90 136 + 16 Be 2 H 7.000E-01 8.500E+00 1.300E+01 6 0.90 157 + 17 Be 2 Be 7.000E-01 8.500E+00 1.300E+01 6 0.90 147 + 18 Be 2 W 7.000E-01 8.500E+00 1.300E+01 6 0.90 137 + 19 Be 2 H 7.000E-01 1.000E+01 1.300E+01 6 0.90 158 + 20 Be 2 Be 7.000E-01 1.000E+01 1.300E+01 6 0.90 148 + 21 Be 2 W 7.000E-01 1.000E+01 1.300E+01 6 0.90 138 + 22 Be 2 H 1.000E+00 3.000E+00 1.300E+01 6 0.90 151 + 23 Be 2 Be 1.000E+00 3.000E+00 1.300E+01 6 0.90 141 + 24 Be 2 W 1.000E+00 3.000E+00 1.300E+01 6 0.90 131 + 25 Be 2 H 1.300E+00 2.000E+00 1.300E+01 6 0.90 150 + 26 Be 2 Be 1.300E+00 2.000E+00 1.300E+01 6 0.90 140 + 27 Be 2 W 1.300E+00 2.000E+00 1.300E+01 6 0.90 130 + 28 Be 3 H Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 417 + 29 Be 3 H W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 392 + 30 Be 3 Be Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 316 + 31 Be 3 Be W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 291 + 32 Be 3 W W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 266 + 33 Be 3 H Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 418 + 34 Be 3 H W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 393 + 35 Be 3 Be Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 317 + 36 Be 3 Be W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 292 + 37 Be 3 W W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 267 + 38 Be 3 H Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 419 + 39 Be 3 H W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 394 + 40 Be 3 Be Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 318 + 41 Be 3 Be W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 293 + 42 Be 3 W W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 268 + 43 Be 3 H Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 420 + 44 Be 3 H W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 395 + 45 Be 3 Be Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 319 + 46 Be 3 Be W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 294 + 47 Be 3 W W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 269 + 48 Be 3 H Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 421 + 49 Be 3 H W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 396 + 50 Be 3 Be Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 320 + 51 Be 3 Be W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 295 + 52 Be 3 W W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 270 + 53 Be 3 H Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 422 + 54 Be 3 H W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 397 + 55 Be 3 Be Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 321 + 56 Be 3 Be W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 296 + 57 Be 3 W W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 271 + 58 Be 3 H Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 423 + 59 Be 3 H W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 398 + 60 Be 3 Be Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 322 + 61 Be 3 Be W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 297 + 62 Be 3 W W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 272 + 63 Be 3 H Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 424 + 64 Be 3 H W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 399 + 65 Be 3 Be Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 323 + 66 Be 3 Be W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 298 + 67 Be 3 W W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 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428 + 84 Be 3 H W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 403 + 85 Be 3 Be Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 327 + 86 Be 3 Be W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 302 + 87 Be 3 W W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 277 + 88 Be 3 H Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 429 + 89 Be 3 H W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 404 + 90 Be 3 Be Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 328 + 91 Be 3 Be W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 303 + 92 Be 3 W W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 278 + 93 Be 3 H Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 430 + 94 Be 3 H W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 405 + 95 Be 3 Be Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 329 + 96 Be 3 Be W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 304 + 97 Be 3 W W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 279 + 98 Be 3 H Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 431 + 99 Be 3 H W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 406 + 100 Be 3 Be Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 330 + 101 Be 3 Be W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 305 + 102 Be 3 W W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 280 + 103 Be 3 H Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 432 + 104 Be 3 H W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 407 + 105 Be 3 Be Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 331 + 106 Be 3 Be W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 306 + 107 Be 3 W W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 281 + 108 Be 3 H Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 433 + 109 Be 3 H W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 408 + 110 Be 3 Be Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 332 + 111 Be 3 Be W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 307 + 112 Be 3 W W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 282 + 113 Be 3 H Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 434 + 114 Be 3 H W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 409 + 115 Be 3 Be Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 333 + 116 Be 3 Be W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 308 + 117 Be 3 W W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 283 + 118 Be 3 H Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 435 + 119 Be 3 H W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 410 + 120 Be 3 Be Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 334 + 121 Be 3 Be W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 309 + 122 Be 3 W W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 284 + 123 Be 3 H Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 436 + 124 Be 3 H W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 411 + 125 Be 3 Be Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 335 + 126 Be 3 Be W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 310 + 127 Be 3 W W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 285 + 128 Be 3 H Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 437 + 129 Be 3 H W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 412 + 130 Be 3 Be Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 336 + 131 Be 3 Be W 2.283E-01 7.500E+00 -1 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7.500E+00 1 9.0 1.300E+01 6 0.90 289 + 148 Be 9 Be Be 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 634 + 149 Be 9 Be W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 613 + 150 Be 9 W W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 592 + 151 Be 9 Be Be 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 635 + 152 Be 9 Be W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 614 + 153 Be 9 W W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 593 + 154 Be 9 Be Be 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 636 + 155 Be 9 Be W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 615 + 156 Be 9 W W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 594 + 157 Be 9 Be Be 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 637 + 158 Be 9 Be W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 616 + 159 Be 9 W W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 595 + 160 Be 9 Be Be 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 638 + 161 Be 9 Be W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 617 + 162 Be 9 W W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 596 + 163 Be 9 Be Be 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 639 + 164 Be 9 Be W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 618 + 165 Be 9 W W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 597 + 166 Be 9 Be Be 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 640 + 167 Be 9 Be W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 619 + 168 Be 9 W W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 598 + 169 Be 9 Be Be 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 641 + 170 Be 9 Be W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 620 + 171 Be 9 W W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 599 + 172 Be 9 Be Be 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 642 + 173 Be 9 Be W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 621 + 174 Be 9 W W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 600 + 175 Be 9 Be Be 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 643 + 176 Be 9 Be W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 622 + 177 Be 9 W W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 601 + 178 Be 9 Be Be 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 644 + 179 Be 9 Be W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 623 + 180 Be 9 W W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 602 + 181 Be 9 Be Be 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 645 + 182 Be 9 Be W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 624 + 183 Be 9 W W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 603 + 184 Be 9 Be Be 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 646 + 185 Be 9 Be W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 625 + 186 Be 9 W W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 604 + 187 Be 9 Be Be 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 647 + 188 Be 9 Be W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 626 + 189 Be 9 W W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 605 + 190 Be 9 Be Be 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 648 + 191 Be 9 Be W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 627 + 192 Be 9 W W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 606 + 193 Be 9 Be Be 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 649 + 194 Be 9 Be W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 628 + 195 Be 9 W W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 607 + 196 Be 9 Be Be 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 650 + 197 Be 9 Be W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 629 + 198 Be 9 W W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 608 + 199 Be 9 Be Be 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 651 + 200 Be 9 Be W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 630 + 201 Be 9 W W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 609 + 202 Be 9 Be Be 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 652 + 203 Be 9 Be W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 631 + 204 Be 9 W W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 610 + 205 Be 9 Be Be 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 653 + 206 Be 9 Be W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 632 + 207 Be 9 W W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 611 +------------------------------------------------------------------------------- +Short range atomic symmetry functions element W : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln +------------------------------------------------------------------------------- + 1 W 2 H 7.000E-01 3.800E+00 1.300E+01 6 0.90 121 + 2 W 2 Be 7.000E-01 3.800E+00 1.300E+01 6 0.90 111 + 3 W 2 W 7.000E-01 3.800E+00 1.300E+01 6 0.90 101 + 4 W 2 H 7.000E-01 4.600E+00 1.300E+01 6 0.90 122 + 5 W 2 Be 7.000E-01 4.600E+00 1.300E+01 6 0.90 112 + 6 W 2 W 7.000E-01 4.600E+00 1.300E+01 6 0.90 102 + 7 W 2 H 7.000E-01 5.400E+00 1.300E+01 6 0.90 123 + 8 W 2 Be 7.000E-01 5.400E+00 1.300E+01 6 0.90 113 + 9 W 2 W 7.000E-01 5.400E+00 1.300E+01 6 0.90 103 + 10 W 2 H 7.000E-01 6.200E+00 1.300E+01 6 0.90 124 + 11 W 2 Be 7.000E-01 6.200E+00 1.300E+01 6 0.90 114 + 12 W 2 W 7.000E-01 6.200E+00 1.300E+01 6 0.90 104 + 13 W 2 H 7.000E-01 7.000E+00 1.300E+01 6 0.90 125 + 14 W 2 Be 7.000E-01 7.000E+00 1.300E+01 6 0.90 115 + 15 W 2 W 7.000E-01 7.000E+00 1.300E+01 6 0.90 105 + 16 W 2 H 7.000E-01 8.500E+00 1.300E+01 6 0.90 126 + 17 W 2 Be 7.000E-01 8.500E+00 1.300E+01 6 0.90 116 + 18 W 2 W 7.000E-01 8.500E+00 1.300E+01 6 0.90 106 + 19 W 2 H 7.000E-01 1.000E+01 1.300E+01 6 0.90 127 + 20 W 2 Be 7.000E-01 1.000E+01 1.300E+01 6 0.90 117 + 21 W 2 W 7.000E-01 1.000E+01 1.300E+01 6 0.90 107 + 22 W 2 H 1.000E+00 3.000E+00 1.300E+01 6 0.90 120 + 23 W 2 Be 1.000E+00 3.000E+00 1.300E+01 6 0.90 110 + 24 W 2 W 1.000E+00 3.000E+00 1.300E+01 6 0.90 100 + 25 W 2 H 1.300E+00 2.000E+00 1.300E+01 6 0.90 119 + 26 W 2 Be 1.300E+00 2.000E+00 1.300E+01 6 0.90 109 + 27 W 2 W 1.300E+00 2.000E+00 1.300E+01 6 0.90 99 + 28 W 3 H Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 367 + 29 W 3 H W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 342 + 30 W 3 Be Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 241 + 31 W 3 Be W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 216 + 32 W 3 W W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 191 + 33 W 3 H Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 368 + 34 W 3 H W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 343 + 35 W 3 Be Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 242 + 36 W 3 Be W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 217 + 37 W 3 W W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 192 + 38 W 3 H Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 369 + 39 W 3 H W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 344 + 40 W 3 Be Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 243 + 41 W 3 Be W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 218 + 42 W 3 W W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 193 + 43 W 3 H Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 370 + 44 W 3 H W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 345 + 45 W 3 Be Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 244 + 46 W 3 Be W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 219 + 47 W 3 W W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 194 + 48 W 3 H Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 371 + 49 W 3 H W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 346 + 50 W 3 Be Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 245 + 51 W 3 Be W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 220 + 52 W 3 W W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 195 + 53 W 3 H Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 372 + 54 W 3 H W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 347 + 55 W 3 Be Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 246 + 56 W 3 Be W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 221 + 57 W 3 W W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 196 + 58 W 3 H Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 373 + 59 W 3 H W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 348 + 60 W 3 Be Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 247 + 61 W 3 Be W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 222 + 62 W 3 W W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 197 + 63 W 3 H Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 374 + 64 W 3 H W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 349 + 65 W 3 Be Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 248 + 66 W 3 Be W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 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H Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 378 + 84 W 3 H W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 353 + 85 W 3 Be Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 252 + 86 W 3 Be W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 227 + 87 W 3 W W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 202 + 88 W 3 H Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 379 + 89 W 3 H W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 354 + 90 W 3 Be Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 253 + 91 W 3 Be W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 228 + 92 W 3 W W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 203 + 93 W 3 H Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 380 + 94 W 3 H W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 355 + 95 W 3 Be Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 254 + 96 W 3 Be W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 229 + 97 W 3 W W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 204 + 98 W 3 H Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 381 + 99 W 3 H W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 356 + 100 W 3 Be Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 255 + 101 W 3 Be W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 230 + 102 W 3 W W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 205 + 103 W 3 H Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 382 + 104 W 3 H W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 357 + 105 W 3 Be Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 256 + 106 W 3 Be W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 231 + 107 W 3 W W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 206 + 108 W 3 H Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 383 + 109 W 3 H W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 358 + 110 W 3 Be Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 257 + 111 W 3 Be W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 232 + 112 W 3 W W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 207 + 113 W 3 H Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 384 + 114 W 3 H W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 359 + 115 W 3 Be Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 258 + 116 W 3 Be W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 233 + 117 W 3 W W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 208 + 118 W 3 H Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 385 + 119 W 3 H W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 360 + 120 W 3 Be Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 259 + 121 W 3 Be W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 234 + 122 W 3 W W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 209 + 123 W 3 H Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 386 + 124 W 3 H W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 361 + 125 W 3 Be Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 260 + 126 W 3 Be W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 235 + 127 W 3 W W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 210 + 128 W 3 H Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 387 + 129 W 3 H W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 362 + 130 W 3 Be Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 261 + 131 W 3 Be W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 236 + 132 W 3 W W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 211 + 133 W 3 H Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 388 + 134 W 3 H W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 363 + 135 W 3 Be Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 262 + 136 W 3 Be W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 237 + 137 W 3 W W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 212 + 138 W 3 H Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 389 + 139 W 3 H W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 364 + 140 W 3 Be Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 263 + 141 W 3 Be W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 238 + 142 W 3 W W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 213 + 143 W 3 H Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 390 + 144 W 3 H W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 365 + 145 W 3 Be Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 264 + 146 W 3 Be W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 239 + 147 W 3 W W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 214 + 148 W 9 Be Be 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 571 + 149 W 9 Be W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 550 + 150 W 9 W W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 529 + 151 W 9 Be Be 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 572 + 152 W 9 Be W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 551 + 153 W 9 W W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 530 + 154 W 9 Be Be 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 573 + 155 W 9 Be W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 552 + 156 W 9 W W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 531 + 157 W 9 Be Be 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 574 + 158 W 9 Be W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 553 + 159 W 9 W W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 532 + 160 W 9 Be Be 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 575 + 161 W 9 Be W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 554 + 162 W 9 W W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 533 + 163 W 9 Be Be 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 576 + 164 W 9 Be W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 555 + 165 W 9 W W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 534 + 166 W 9 Be Be 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 577 + 167 W 9 Be W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 556 + 168 W 9 W W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 535 + 169 W 9 Be Be 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 578 + 170 W 9 Be W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 557 + 171 W 9 W W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 536 + 172 W 9 Be Be 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 579 + 173 W 9 Be W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 558 + 174 W 9 W W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 537 + 175 W 9 Be Be 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 580 + 176 W 9 Be W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 559 + 177 W 9 W W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 538 + 178 W 9 Be Be 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 581 + 179 W 9 Be W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 560 + 180 W 9 W W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 539 + 181 W 9 Be Be 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 582 + 182 W 9 Be W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 561 + 183 W 9 W W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 540 + 184 W 9 Be Be 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 583 + 185 W 9 Be W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 562 + 186 W 9 W W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 541 + 187 W 9 Be Be 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 584 + 188 W 9 Be W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 563 + 189 W 9 W W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 542 + 190 W 9 Be Be 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 585 + 191 W 9 Be W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 564 + 192 W 9 W W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 543 + 193 W 9 Be Be 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 586 + 194 W 9 Be W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 565 + 195 W 9 W W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 544 + 196 W 9 Be Be 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 587 + 197 W 9 Be W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 566 + 198 W 9 W W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 545 + 199 W 9 Be Be 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 588 + 200 W 9 Be W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 567 + 201 W 9 W W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 546 + 202 W 9 Be Be 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 589 + 203 W 9 Be W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 568 + 204 W 9 W W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 547 + 205 W 9 Be Be 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 590 + 206 W 9 Be W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 569 + 207 W 9 W W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 548 +------------------------------------------------------------------------------- +Minimum cutoff radius for element H: 13.000000 +Minimum cutoff radius for element Be: 13.000000 +Minimum cutoff radius for element W: 13.000000 +Maximum cutoff radius (global) : 13.000000 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function group index. +ec ..... Central atom element. +ty ..... Symmetry function type. +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs ..... Shift distance of Gaussian. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius. +ct ..... Cutoff type. +ca ..... Cutoff alpha. +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element H : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e +------------------------------------------------------------------------------- + 1 H 2 Be * * 1.300E+01 6 0.90 * * * + - - - - 7.000E-01 3.800E+00 - - - 172 1 1 + - - - - 7.000E-01 4.600E+00 - - - 173 2 3 + - - - - 7.000E-01 5.400E+00 - - - 174 3 5 + - - - - 7.000E-01 6.200E+00 - - - 175 4 7 + - - - - 7.000E-01 7.000E+00 - - - 176 5 9 + - - - - 7.000E-01 8.500E+00 - - - 177 6 11 + - - - - 7.000E-01 1.000E+01 - - - 178 7 13 + - - - - 1.000E+00 3.000E+00 - - - 171 8 15 + - - - - 1.300E+00 2.000E+00 - - - 170 9 17 + 2 H 2 W * * 1.300E+01 6 0.90 * * * + - - - - 7.000E-01 3.800E+00 - - - 162 1 2 + - - - - 7.000E-01 4.600E+00 - - - 163 2 4 + - - - - 7.000E-01 5.400E+00 - - - 164 3 6 + - - - - 7.000E-01 6.200E+00 - - - 165 4 8 + - - - - 7.000E-01 7.000E+00 - - - 166 5 10 + - - - - 7.000E-01 8.500E+00 - - - 167 6 12 + - - - - 7.000E-01 1.000E+01 - - - 168 7 14 + - - - - 1.000E+00 3.000E+00 - - - 161 8 16 + - - - - 1.300E+00 2.000E+00 - - - 160 9 18 + 3 H 3 Be Be * * * * 1.300E+01 6 0.90 * * * * + - - - - - 2.283E-01 3.000E+00 -1 1.0 - - - 491 1 19 1 + - - - - - 2.283E-01 3.000E+00 1 1.0 - - - 492 2 22 0 + - - - - - 2.283E-01 3.000E+00 -1 4.0 - - - 493 3 25 0 + - - - - - 2.283E-01 3.000E+00 1 4.0 - - - 494 4 28 0 + - - - - - 2.283E-01 3.000E+00 -1 9.0 - - - 495 5 31 0 + - - - - - 2.283E-01 3.000E+00 1 9.0 - - - 496 6 34 0 + - - - - - 2.283E-01 4.500E+00 -1 1.0 - - - 497 7 37 1 + - - - - - 2.283E-01 4.500E+00 1 1.0 - - - 498 8 40 0 + - - - - - 2.283E-01 4.500E+00 -1 4.0 - - - 499 9 43 0 + - - - - - 2.283E-01 4.500E+00 1 4.0 - - - 500 10 46 0 + - - - - - 2.283E-01 4.500E+00 -1 9.0 - - - 501 11 49 0 + - - - - - 2.283E-01 4.500E+00 1 9.0 - - - 502 12 52 0 + - - - - - 2.283E-01 6.000E+00 -1 1.0 - - - 503 13 55 1 + - - - - - 2.283E-01 6.000E+00 1 1.0 - - - 504 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G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G + 53 G + 54 G + 55 G + 56 G + 57 G + 58 G + 59 G + 60 G + 61 G + 62 G + 63 G + 64 G + 65 G + 66 G + 67 G + 68 G + 69 G + 70 G + 71 G + 72 G + 73 G + 74 G + 75 G + 76 G + 77 G + 78 G + 79 G + 80 G + 81 G + 82 G + 83 G + 84 G + 85 G + 86 G + 87 G + 88 G + 89 G + 90 G +------------------------------------------------------------------------------- +Atomic short range NN for element Be : +Number of weights : 7140 +Number of biases : 61 +Number of connections: 7201 +Architecture 207 30 30 1 +------------------------------------------------------------------------------- + 1 G p p l + 2 G p p + 3 G p p + 4 G p p + 5 G p p + 6 G p p + 7 G p p + 8 G p p + 9 G p p + 10 G p p + 11 G p p + 12 G p p + 13 G p p + 14 G p p + 15 G p p + 16 G p p + 17 G p p + 18 G p p + 19 G p p + 20 G p p + 21 G p p + 22 G p p + 23 G p p + 24 G p p + 25 G p p + 26 G p p + 27 G p p + 28 G p p + 29 G p p + 30 G p p + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G + 53 G + 54 G + 55 G + 56 G + 57 G + 58 G + 59 G + 60 G + 61 G + 62 G + 63 G + 64 G + 65 G + 66 G + 67 G + 68 G + 69 G + 70 G + 71 G + 72 G + 73 G + 74 G + 75 G + 76 G + 77 G + 78 G + 79 G + 80 G + 81 G + 82 G + 83 G + 84 G + 85 G + 86 G + 87 G + 88 G + 89 G + 90 G + 91 G + 92 G + 93 G + 94 G + 95 G + 96 G + 97 G + 98 G + 99 G + 100 G + 101 G + 102 G + 103 G + 104 G + 105 G + 106 G + 107 G + 108 G + 109 G + 110 G + 111 G + 112 G + 113 G + 114 G + 115 G + 116 G + 117 G + 118 G + 119 G + 120 G + 121 G + 122 G + 123 G + 124 G + 125 G + 126 G + 127 G + 128 G + 129 G + 130 G + 131 G + 132 G + 133 G + 134 G + 135 G + 136 G + 137 G + 138 G + 139 G + 140 G + 141 G + 142 G + 143 G + 144 G + 145 G + 146 G + 147 G + 148 G + 149 G + 150 G + 151 G + 152 G + 153 G + 154 G + 155 G + 156 G + 157 G + 158 G + 159 G + 160 G + 161 G + 162 G + 163 G + 164 G + 165 G + 166 G + 167 G + 168 G + 169 G + 170 G + 171 G + 172 G + 173 G + 174 G + 175 G + 176 G + 177 G + 178 G + 179 G + 180 G + 181 G + 182 G + 183 G + 184 G + 185 G + 186 G + 187 G + 188 G + 189 G + 190 G + 191 G + 192 G + 193 G + 194 G + 195 G + 196 G + 197 G + 198 G + 199 G + 200 G + 201 G + 202 G + 203 G + 204 G + 205 G + 206 G + 207 G +------------------------------------------------------------------------------- +Atomic short range NN for element W : +Number of weights : 7140 +Number of biases : 61 +Number of connections: 7201 +Architecture 207 30 30 1 +------------------------------------------------------------------------------- + 1 G p p l + 2 G p p + 3 G p p + 4 G p p + 5 G p p + 6 G p p + 7 G p p + 8 G p p + 9 G p p + 10 G p p + 11 G p p + 12 G p p + 13 G p p + 14 G p p + 15 G p p + 16 G p p + 17 G p p + 18 G p p + 19 G p p + 20 G p p + 21 G p p + 22 G p p + 23 G p p + 24 G p p + 25 G p p + 26 G p p + 27 G p p + 28 G p p + 29 G p p + 30 G p p + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 G + 44 G + 45 G + 46 G + 47 G + 48 G + 49 G + 50 G + 51 G + 52 G + 53 G + 54 G + 55 G + 56 G + 57 G + 58 G + 59 G + 60 G + 61 G + 62 G + 63 G + 64 G + 65 G + 66 G + 67 G + 68 G + 69 G + 70 G + 71 G + 72 G + 73 G + 74 G + 75 G + 76 G + 77 G + 78 G + 79 G + 80 G + 81 G + 82 G + 83 G + 84 G + 85 G + 86 G + 87 G + 88 G + 89 G + 90 G + 91 G + 92 G + 93 G + 94 G + 95 G + 96 G + 97 G + 98 G + 99 G + 100 G + 101 G + 102 G + 103 G + 104 G + 105 G + 106 G + 107 G + 108 G + 109 G + 110 G + 111 G + 112 G + 113 G + 114 G + 115 G + 116 G + 117 G + 118 G + 119 G + 120 G + 121 G + 122 G + 123 G + 124 G + 125 G + 126 G + 127 G + 128 G + 129 G + 130 G + 131 G + 132 G + 133 G + 134 G + 135 G + 136 G + 137 G + 138 G + 139 G + 140 G + 141 G + 142 G + 143 G + 144 G + 145 G + 146 G + 147 G + 148 G + 149 G + 150 G + 151 G + 152 G + 153 G + 154 G + 155 G + 156 G + 157 G + 158 G + 159 G + 160 G + 161 G + 162 G + 163 G + 164 G + 165 G + 166 G + 167 G + 168 G + 169 G + 170 G + 171 G + 172 G + 173 G + 174 G + 175 G + 176 G + 177 G + 178 G + 179 G + 180 G + 181 G + 182 G + 183 G + 184 G + 185 G + 186 G + 187 G + 188 G + 189 G + 190 G + 191 G + 192 G + 193 G + 194 G + 195 G + 196 G + 197 G + 198 G + 199 G + 200 G + 201 G + 202 G + 203 G + 204 G + 205 G + 206 G + 207 G +------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** + +No scaling for symmetry functions. +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** + +Equal symmetry function statistics for all elements. +Collect min/max/mean/sigma : 1 +Collect extrapolation warnings : 0 +Write extrapolation warnings immediately to stderr: 0 +Halt on any extrapolation warning : 0 +******************************************************************************* + +*** SETUP: RANDOM NUMBER GENERATOR ******************************************** + +Random number generator seed: 5 +Seed for rank 0: 5 +Seed for global RNG: 953453411 +******************************************************************************* + +*** STRUCTURE DISTRIBUTION **************************************************** + +Reading configurations from data file: input.data. +Total number of structures: 140 +Number of structures per processor: 140 +Distributed 140 structures, 0 bytes (0.00 MiB) transferred. +Number of local structures: 140 +******************************************************************************* + +*** CALCULATING SYMMETRY FUNCTIONS ******************************************** + +Check the log files of all (!) MPI processes for warnings in this section! +Structure types (stypes): 0 1 +Structure types (stypes): 1 1 +Structure types (stypes): 2 1 +Structure types (stypes): 3 1 +Structure types (stypes): 4 1 +Structure types (stypes): 5 1 +Structure types (stypes): 6 1 +Structure types (stypes): 7 1 +Structure types (stypes): 8 1 +Structure types (stypes): 9 1 +Structure types (stypes): 10 1 +Structure types (stypes): 11 1 +Structure types (stypes): 12 1 +Structure types (stypes): 13 1 +Structure types (stypes): 14 1 +Structure types (stypes): 15 1 +Structure types (stypes): 16 1 +Structure types (stypes): 17 1 +Structure types (stypes): 18 1 +Structure types (stypes): 19 1 +Structure types (stypes): 20 1 +Structure types (stypes): 21 1 +Structure types (stypes): 22 1 +Structure types (stypes): 23 1 +Structure types (stypes): 24 1 +Structure types (stypes): 25 1 +Structure types (stypes): 26 1 +Structure types (stypes): 27 1 +Structure types (stypes): 28 1 +Structure types (stypes): 29 1 +Structure types (stypes): 30 1 +Structure types (stypes): 31 1 +Structure types (stypes): 32 1 +Structure types (stypes): 33 1 +Structure types (stypes): 34 1 +Structure types (stypes): 35 1 +Structure types (stypes): 36 1 +Structure types (stypes): 37 1 +Structure types (stypes): 38 1 +Structure types (stypes): 39 1 +Structure types (stypes): 40 1 +Structure types (stypes): 41 1 +Structure types (stypes): 42 1 +Structure types (stypes): 43 1 +Structure types (stypes): 44 1 +Structure types (stypes): 45 1 +Structure types (stypes): 46 1 +Structure types (stypes): 47 1 +Structure types (stypes): 48 1 +Structure types (stypes): 49 1 +Structure types (stypes): 50 1 +Structure types (stypes): 51 1 +Structure types (stypes): 52 1 +Structure types (stypes): 53 1 +Structure types (stypes): 54 1 +Structure types (stypes): 55 1 +Structure types (stypes): 56 1 +Structure types (stypes): 57 1 +Structure types (stypes): 58 1 +Structure types (stypes): 59 1 +Structure types (stypes): 60 1 +Structure types (stypes): 61 1 +Structure types (stypes): 62 1 +Structure types (stypes): 63 1 +Structure types (stypes): 64 1 +Structure types (stypes): 65 1 +Structure types (stypes): 66 1 +Structure types (stypes): 67 1 +Structure types (stypes): 68 1 +Structure types (stypes): 69 1 +Structure types (stypes): 70 1 +Structure types (stypes): 71 1 +Structure types (stypes): 72 1 +Structure types (stypes): 73 1 +Structure types (stypes): 74 1 +Structure types (stypes): 75 1 +Structure types (stypes): 76 1 +Structure types (stypes): 77 1 +Structure types (stypes): 78 1 +Structure types (stypes): 79 1 +Structure types (stypes): 80 1 +Structure types (stypes): 81 1 +Structure types (stypes): 82 1 +Structure types (stypes): 83 1 +Structure types (stypes): 84 1 +Structure types (stypes): 85 1 +Structure types (stypes): 86 1 +Structure types (stypes): 87 1 +Structure types (stypes): 88 1 +Structure types (stypes): 89 1 +Structure types (stypes): 90 1 +Structure types (stypes): 91 1 +Structure types (stypes): 92 1 +Structure types (stypes): 93 1 +Structure types (stypes): 94 1 +Structure types (stypes): 95 1 +Structure types (stypes): 96 1 +Structure types (stypes): 97 1 +Structure types (stypes): 98 1 +Structure types (stypes): 99 1 +Structure types (stypes): 100 1 +Structure types (stypes): 101 1 +Structure types (stypes): 102 1 +Structure types (stypes): 103 1 +Structure types (stypes): 104 1 +Structure types (stypes): 105 1 +Structure types (stypes): 106 1 +Structure types (stypes): 107 1 +Structure types (stypes): 108 1 +Structure types (stypes): 109 1 +Structure types (stypes): 110 1 +Structure types (stypes): 111 1 +Structure types (stypes): 112 1 +Structure types (stypes): 113 1 +Structure types (stypes): 114 1 +Structure types (stypes): 115 1 +Structure types (stypes): 116 1 +Structure types (stypes): 117 1 +Structure types (stypes): 118 1 +Structure types (stypes): 119 1 +Structure types (stypes): 120 1 +Structure types (stypes): 121 1 +Structure types (stypes): 122 1 +Structure types (stypes): 123 1 +Structure types (stypes): 124 1 +Structure types (stypes): 125 1 +Structure types (stypes): 126 1 +Structure types (stypes): 127 1 +Structure types (stypes): 128 1 +Structure types (stypes): 129 1 +Structure types (stypes): 130 1 +Structure types (stypes): 131 1 +Structure types (stypes): 132 1 +Structure types (stypes): 133 1 +Structure types (stypes): 134 1 +Structure types (stypes): 135 1 +Structure types (stypes): 136 1 +Structure types (stypes): 137 1 +Structure types (stypes): 138 1 +Structure types (stypes): 139 1 +Structure type calculation finished +starting with symmetry function calculations. + step outer loop: 0 + step outer loop: 10 + step outer loop: 20 + step outer loop: 30 + step outer loop: 40 + step outer loop: 50 + step outer loop: 60 + step outer loop: 70 + step outer loop: 80 + step outer loop: 90 + step outer loop: 100 + step outer loop: 110 + step outer loop: 120 + step outer loop: 130 +number of configurations already chosen: 10 +number of configurations already chosen: 20 +number of configurations chosen in total: 20 + +chosen structures: 0 +chosen structures: 9 +chosen structures: 16 +chosen structures: 22 +chosen structures: 35 +chosen structures: 41 +chosen structures: 47 +chosen structures: 53 +chosen structures: 58 +chosen structures: 63 +chosen structures: 68 +chosen structures: 77 +chosen structures: 86 +chosen structures: 94 +chosen structures: 103 +chosen structures: 111 +chosen structures: 119 +chosen structures: 126 +chosen structures: 133 +chosen structures: 139 diff --git a/src/application/nnp-fpssampling/main.cpp b/src/application/nnp-fpssampling/main.cpp new file mode 100644 index 000000000..eef8d140d --- /dev/null +++ b/src/application/nnp-fpssampling/main.cpp @@ -0,0 +1,340 @@ +// n2p2 - A neural network potential package +// Copyright (C) 2018 Andreas Singraber (University of Vienna) +// +// This program is free software: you can redistribute it and/or modify +// it under the terms of the GNU General Public License as published by +// the Free Software Foundation, either version 3 of the License, or +// (at your option) any later version. +// +// This program is distributed in the hope that it will be useful, +// but WITHOUT ANY WARRANTY; without even the implied warranty of +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +// GNU General Public License for more details. +// +// You should have received a copy of the GNU General Public License +// along with this program. If not, see . + +#include "Dataset.h" +#include "mpi-extra.h" +#include "utility.h" +#include +#include +#include +#include +#include +#include + +using namespace std; +using namespace nnp; + +//define DEBUG + + +int main(int argc, char* argv[]) +{ + bool useForces = false; + int numProcs = 0; + int myRank = 0; + long memory = 0; + size_t count = 0; + vector< int > stypes; + vector< bool > statflag; + vector< vector < double> > Gij; + int nconf; + ofstream myLog; + + if (argc != 3) + { + cout << "USAGE: " << argv[0] << " \n" + << " ... Number of configuration to keep\n" + << " ... 1 for memory saving (cpu expensive),\n" + << " ... 0 for memory intensive (faster runtime).\n" + << " Execute in directory with these NNP files present:\n" + << " - input.data (structure file)\n" + << " - input.nn (NNP settings)\n" + << "SERIAL mode only, no mpirun\n"; + return 1; + } + + size_t numConfig = (size_t)atoi(argv[1]); + bool memflag= (bool)atoi(argv[2]); + if (memflag == true){ + cout << "memory saving mode true (cpu expensive)\n"; + } + + MPI_Init(&argc, &argv); + MPI_Comm_size(MPI_COMM_WORLD, &numProcs); + MPI_Comm_rank(MPI_COMM_WORLD, &myRank); + + Dataset dataset; + myLog.open(strpr("nnp-fpssampling.log.%04d", myRank).c_str()); + if (myRank != 0) + { + cout << "Use this application only in serial mode!"; + return 1; + } + dataset.log.registerStreamPointer(&myLog); + dataset.setupMPI(); + dataset.initialize(); + dataset.loadSettingsFile(); + dataset.setupGeneric(); + dataset.setupSymmetryFunctionScalingNone(); + dataset.setupSymmetryFunctionStatistics(true, false, false, false); + dataset.setupRandomNumberGenerator(); + dataset.distributeStructures(true); + if (dataset.useNormalization()) dataset.toNormalizedUnits(); + + dataset.log << "\n"; + dataset.log << "*** CALCULATING SYMMETRY FUNCTIONS ******" + "**************************************\n"; + dataset.log << "\n"; + + dataset.log << "Check the log files of all (!) MPI processes" + " for warnings in this section!\n"; + + stypes.resize(dataset.structures.size(),0); + Gij.resize(dataset.structures.size(),vector(dataset.structures.size())); + + int is=0; + int tp=1; + cout << "size of dataset:" << dataset.structures.size() << "\n\n"; + for (vector::iterator it = dataset.structures.begin(); + it != dataset.structures.end(); ++it) + { + + + if (stypes[is]==0){ + stypes[is]=tp; + int js=is+1; + for (vector::iterator jt = it+1; jt != dataset.structures.end(); ++jt){ + if (it->numAtomsPerElement==jt->numAtomsPerElement){ + stypes[js]=tp; + } + js=js+1; + } + tp=tp+1; + } + cout << "Structure types (stypes): " << is << " " << stypes[is] << "\n"; + is = is+1; + } + +//is=0; +// calculate Gij matrix (distance of symmetry functions) + for (vector::iterator it = dataset.structures.begin(); + it != dataset.structures.end(); ++it) + { //cout << "neighborlist step:" << is << "\n"; + it->hasNeighborList=false; +//calculateNeighborList(dataset.getMaxCutoffRadius()); + it->hasallG=false; + // is=is+1; + } +cout << "starting with symmetry function calculations.\n"; + + for(int i=0;i::iterator it2 = dataset.structures[j].atoms.begin(); + it2 != dataset.structures[j].atoms.end(); ++it2) + { + it2->G.clear(); + it2->hasSymmetryFunctions = false; + vector(it2->G).swap(it2->G); + } + dataset.structures[j].hasSymmetryFunctions = false; + // clear memory of structure j + if(memflag==true){ + dataset.structures[j].clearallG(); + dataset.structures[j].clearNeighborList(); + } + } + } + //clear memory of structure i + for (vector::iterator it2 = dataset.structures[i].atoms.begin(); + it2 != dataset.structures[i].atoms.end(); ++it2) + { + it2->G.clear(); + it2->hasSymmetryFunctions = false; + vector(it2->G).swap(it2->G); + } + dataset.structures[i].hasSymmetryFunctions = false; + if(memflag==true){ + dataset.structures[i].clearallG(); + dataset.structures[i].clearNeighborList(); + } + } + + + + statflag.resize(dataset.structures.size(),false); + nconf=0; +//initialize statflag to (1,0,0,0,0...,1,0,0,....1,0,0,...) for first appearance of a new stype + for(int t = 1; t < tp; t++){ + for(int i = 0;idmax){ + dmax=dijmin; + imax=i; + } + } + } +// cout << "Gdistance max chosen: " << dmax << "\n"; +// cout << "Structure chosen: " << imax << "\n"; + statflag[imax]=1; + nconf=nconf+1; + if (nconf % 10 == 0){ + cout << "number of configurations already chosen: " << nconf << "\n"; + } + } + cout << "number of configurations chosen in total: " << nconf << "\n"; + + cout << "\n"; + for (int i=0;ielementMap = elementMap; numElements = elementMap.size(); numAtomsPerElement.resize(numElements, 0); - return; } + void Structure::readFromFile(string const fileName) { ifstream file; @@ -664,36 +665,17 @@ void Structure::writeToFileXyz(ofstream* const& file) const } void Structure::writeToFilePoscar(ofstream* const& file) const -{ - writeToFilePoscar(file, elementMap.getElementsString()); - - return; -} - -void Structure::writeToFilePoscar(ofstream* const& file, - string const elements) const { if (!file->is_open()) { runtime_error("ERROR: Could not write to file.\n"); } - vector ve = split(elements); - vector elementOrder; - for (size_t i = 0; i < ve.size(); ++i) - { - elementOrder.push_back(elementMap[ve.at(i)]); - } - if (elementOrder.size() != elementMap.size()) - { - runtime_error("ERROR: Inconsistent element declaration.\n"); - } - (*file) << strpr("%s, ", comment.c_str()); - (*file) << strpr("ATOM=%s", elementMap[elementOrder.at(0)].c_str()); - for (size_t i = 1; i < elementOrder.size(); ++i) + (*file) << strpr("ATOM=%s", elementMap[0].c_str()); + for (size_t i = 1; i < elementMap.size(); ++i) { - (*file) << strpr(" %s", elementMap[elementOrder.at(i)].c_str()); + (*file) << strpr(" %s", elementMap[i].c_str()); } (*file) << "\n"; (*file) << "1.0\n"; @@ -711,19 +693,18 @@ void Structure::writeToFilePoscar(ofstream* const& file, runtime_error("ERROR: Writing non-periodic structure to POSCAR file " "is not implemented.\n"); } - (*file) << strpr("%d", numAtomsPerElement.at(elementOrder.at(0))); + (*file) << strpr("%d", numAtomsPerElement.at(0)); for (size_t i = 1; i < numAtomsPerElement.size(); ++i) { - (*file) << strpr(" %d", numAtomsPerElement.at(elementOrder.at(i))); + (*file) << strpr(" %d", numAtomsPerElement.at(i)); } (*file) << "\n"; (*file) << "Cartesian\n"; - for (size_t i = 0; i < elementOrder.size(); ++i) + for (size_t i = 0; i < elementMap.size(); ++i) { - for (vector::const_iterator it = atoms.begin(); - it != atoms.end(); ++it) + for (vector::const_iterator it = atoms.begin();it != atoms.end(); ++it) { - if (it->element == elementOrder.at(i)) + if (it->element == i) { (*file) << strpr("%24.16E %24.16E %24.16E\n", it->r[0], @@ -789,3 +770,36 @@ vector Structure::info() const return v; } + + +void Structure::clearallG() +{ + allG.clear(); + hasallG=false; + return; +} + + +void Structure::updateallG(ofstream* file) +{ + allG.resize(numElements); + for (vector::const_iterator it = atoms.begin();it != atoms.end(); ++it) + { + + for (vector< double >::const_iterator itG = (it->G).begin(); itG != (it->G).end(); ++ itG) + { + allG[it->element].push_back((float)*itG); + } + + + } + +//sort them elementwise + for (vector >::iterator it1 = allG.begin(); it1 != allG.end(); ++it1){ + sort((*it1).begin(),(*it1).end()); + } + + hasallG=true; + +return; +} diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index 237358395..745f64c63 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -61,6 +61,8 @@ struct Structure bool hasSymmetryFunctions; /// If symmetry function derivatives are saved for each atom. bool hasSymmetryFunctionDerivatives; + /// If structure already saved vector "allG" + bool hasallG; /// Index number of this structure. std::size_t index; /// Total number of atoms present in this structure. @@ -91,6 +93,8 @@ struct Structure std::vector numAtomsPerElement; /// Vector of all atoms in this structure. std::vector atoms; + /// Sorted vector of all symmetry functions in this structures + std::vector > allG; /** Constructor, initializes to zero. */ @@ -254,25 +258,21 @@ struct Structure /** Write configuration to POSCAR file. * * @param[in,out] file POSCAR output file. - * - * @warning Elements in POTCAR file must be ordered according to - * periodic table. */ void writeToFilePoscar( std::ofstream* const& file) const; - /** Write configuration to POSCAR file. - * - * @param[in,out] file POSCAR output file. - * @param[in,out] elements User-defined order of elements, e.g. "Zn O Cu". - */ - void writeToFilePoscar( - std::ofstream* const& file, - std::string const elements) const; /** Get structure information as a vector of strings. * * @return Lines with structure information. */ std::vector info() const; + /** Build vector of vector of sorted symmetry functions + * + * @return void + */ + + void clearallG(); + void updateallG(std::ofstream* file); }; } From ddcf0a37432c06217a7d42a8014f31b8af3b655c Mon Sep 17 00:00:00 2001 From: Alexander Kaiser Date: Wed, 24 Apr 2019 11:19:51 +0200 Subject: [PATCH 2/5] Revert "Added farthest point samplign method" This reverts commit 5aa03fe2f2079ca82d13d65b0bad76fe73525e25. revert --- examples/nnp-fpssampling/input.data | 7980 ---------------------- examples/nnp-fpssampling/input.nn | 657 -- examples/nnp-fpssampling/output_ref | 1914 ------ src/application/nnp-fpssampling/main.cpp | 340 - src/application/nnp-fpssampling/makefile | 78 - src/libnnp/Structure.cpp | 72 +- src/libnnp/Structure.h | 22 +- 7 files changed, 40 insertions(+), 11023 deletions(-) delete mode 100644 examples/nnp-fpssampling/input.data delete mode 100644 examples/nnp-fpssampling/input.nn delete mode 100644 examples/nnp-fpssampling/output_ref delete mode 100644 src/application/nnp-fpssampling/main.cpp delete mode 100644 src/application/nnp-fpssampling/makefile diff --git a/examples/nnp-fpssampling/input.data 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-0.0000756070 0.0108530053 -0.0149633693 -atom 12.8834424717 4.7186045572 3.1443690171 Be 0.0000000000 0.0000000000 -0.0204376134 0.0116497879 0.0061013831 -atom 2.2822071331 1.3308556733 3.2606585283 Be 0.0000000000 0.0000000000 -0.0136378423 -0.0072277153 -0.0020899987 -atom 6.4332455439 8.5113825872 3.3115800469 Be 0.0000000000 0.0000000000 -0.0029660244 0.0059884396 -0.0075823383 -atom 14.6691377179 8.6216226613 3.3620442300 Be 0.0000000000 0.0000000000 0.0055399263 -0.0028148566 -0.0044236867 -atom 6.3813664779 1.3072066354 3.2675970530 Be 0.0000000000 0.0000000000 -0.0004893092 0.0009835920 0.0004422170 -atom 15.0056443926 1.1437250199 3.3832334347 Be 0.0000000000 0.0000000000 -0.0182103183 0.0074723908 -0.0133124038 -atom 16.7338557083 12.2856589956 3.4055704676 Be 0.0000000000 0.0000000000 0.0112695734 -0.0053264669 -0.0086503297 -atom 19.0196988905 8.6396841882 3.2196640007 Be 0.0000000000 0.0000000000 -0.0076801114 -0.0008524442 -0.0020999471 -atom 16.9052360743 5.0122742896 5.5200873094 W 0.0000000000 0.0000000000 -0.0028094115 -0.0071182900 0.0193496849 -atom 20.9681621680 12.2601874582 5.6791694099 W 0.0000000000 0.0000000000 0.0228205055 -0.0039351693 -0.0140220014 -atom 8.5760347182 4.9248928912 5.6524820413 W 0.0000000000 0.0000000000 -0.0251680939 -0.0006959295 -0.0084409336 -atom 12.6406471600 12.2987276789 5.6107072337 W 0.0000000000 0.0000000000 0.0030178924 -0.0050313000 0.0139765036 -atom 15.4120704311 10.1580002214 15.7613914320 H 0.0000000000 0.0000000000 0.0073046989 -0.0017830924 -0.0176986085 -energy -11.2464380369 -charge 0.0000000000 -end diff --git a/examples/nnp-fpssampling/input.nn b/examples/nnp-fpssampling/input.nn deleted file mode 100644 index 6ab4b7a9c..000000000 --- a/examples/nnp-fpssampling/input.nn +++ /dev/null @@ -1,657 +0,0 @@ - -############################################################################### -# GENERAL NNP SETTINGS -############################################################################### -number_of_elements 3 # Number of elements. -elements Be W H # Specification of elements. - -#atom_energy W -0.3118 #Hartree (-8.485 eV) Free atom reference energy. -#atom_energy Be -0.1369 #Hartree (-3.727 eV) -# -cutoff_type 6 0.9 # Cutoff type and alpha from r_ci=alpha*r_c -#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 30 30 # Number of nodes in each hidden layer. -global_activation_short p p l # Activation function for each hidden layer and output layer. -#normalize_nodes # Normalize input of nodes. - -############################################################################### -# ADDITIONAL SETTINGS FOR TRAINING -############################################################################### -epochs 60 # Number of training epochs. -updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). -parallel_mode 4 # Training parallelization used (0 = Serial, 1-4 = MSEKF implementations (4-fastest)). -update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). -selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). -#memorize_symfunc_results # Keep symmetry function results in memory. -random_seed 5 -test_fraction 0.1 # Fraction of structures kept for testing. -use_short_forces # Use forces for training. -force_weight 5.0 # Weight of force updates relative to energy updates. -short_energy_fraction 1.000 # Fraction of energy updates per epoch. -short_force_fraction 0.020 # Fraction of force updates per epoch. -short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. -short_force_error_threshold 1.00 # RMSE threshold for force update candidates. -rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. -#repeated_energy_update # After force update perform energy update for corresponding structure. -#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 25 3 # Write energy comparison. -write_trainforces 25 3 # Write force comparison. -write_weights_epoch 5 3 # Write weights. -write_neuronstats 25 3 # Write neuron statistics. -#write_trainlog # Write training log file. -#################### -# GRADIENT DESCENT # -#################### -gradient_type 0 # Gradient descent type (0 = Fixed step size). -gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). -############################ -# 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 0.10 # 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 0.3 # Standard Kalman filter parameter etamax (1.0+). -################################# -# KALMAN FILTER (FADING MEMORY) # -################################# -#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). -#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). -#kalman_q0 0.00 # 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 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). -#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). -#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). - -############################################################################### -# SYMMETRY FUNCTIONS -############################################################################### - -# Radial symmetry function (type 2): -#symfunction_short 2 - -# Narrow Angular symmetry function (type 3): -#symfunction_short 3 - -# Wide Angular symmetry function (type 9): -#symfunction_short 9 - -# Generating radial symmetry function set: -# mode = shift -# alpha = 8.000E-01 -# r_min = 3.000E+00 -# r_cut = 1.300E+01 -# N = 10 -# grid = 3.0 3.82222222222 4.64444444444 5.46666666667 6.28888888889 7.11111111111 7.93333333333 8.75555555556 9.57777777778 10.4 -# Radial symmetry functions for element W -symfunction_short W 2 W 1.3 2.0 13.0 -symfunction_short W 2 W 1.0 3.0 13.0 -symfunction_short W 2 W 0.7 3.8 13.0 -symfunction_short W 2 W 0.7 4.6 13.0 -symfunction_short W 2 W 0.7 5.4 13.0 -symfunction_short W 2 W 0.7 6.2 13.0 -symfunction_short W 2 W 0.7 7.0 13.0 -symfunction_short W 2 W 0.7 8.5 13.0 -symfunction_short W 2 W 0.7 10.0 13.0 - -symfunction_short W 2 Be 1.3 2.0 13.0 -symfunction_short W 2 Be 1.0 3.0 13.0 -symfunction_short W 2 Be 0.7 3.8 13.0 -symfunction_short W 2 Be 0.7 4.6 13.0 -symfunction_short W 2 Be 0.7 5.4 13.0 -symfunction_short W 2 Be 0.7 6.2 13.0 -symfunction_short W 2 Be 0.7 7.0 13.0 -symfunction_short W 2 Be 0.7 8.5 13.0 -symfunction_short W 2 Be 0.7 10.0 13.0 - -symfunction_short W 2 H 1.3 2.0 13.0 -symfunction_short W 2 H 1.0 3.0 13.0 -symfunction_short W 2 H 0.7 3.8 13.0 -symfunction_short W 2 H 0.7 4.6 13.0 -symfunction_short W 2 H 0.7 5.4 13.0 -symfunction_short W 2 H 0.7 6.2 13.0 -symfunction_short W 2 H 0.7 7.0 13.0 -symfunction_short W 2 H 0.7 8.5 13.0 -symfunction_short W 2 H 0.7 10.0 13.0 - -# Radial symmetry functions for element Be -symfunction_short Be 2 W 1.3 2.0 13.0 -symfunction_short Be 2 W 1.0 3.0 13.0 -symfunction_short Be 2 W 0.7 3.8 13.0 -symfunction_short Be 2 W 0.7 4.6 13.0 -symfunction_short Be 2 W 0.7 5.4 13.0 -symfunction_short Be 2 W 0.7 6.2 13.0 -symfunction_short Be 2 W 0.7 7.0 13.0 -symfunction_short Be 2 W 0.7 8.5 13.0 -symfunction_short Be 2 W 0.7 10.0 13.0 - -symfunction_short Be 2 Be 1.3 2.0 13.0 -symfunction_short Be 2 Be 1.0 3.0 13.0 -symfunction_short Be 2 Be 0.7 3.8 13.0 -symfunction_short Be 2 Be 0.7 4.6 13.0 -symfunction_short Be 2 Be 0.7 5.4 13.0 -symfunction_short Be 2 Be 0.7 6.2 13.0 -symfunction_short Be 2 Be 0.7 7.0 13.0 -symfunction_short Be 2 Be 0.7 8.5 13.0 -symfunction_short Be 2 Be 0.7 10.0 13.0 - -symfunction_short Be 2 H 1.3 2.0 13.0 -symfunction_short Be 2 H 1.0 3.0 13.0 -symfunction_short Be 2 H 0.7 3.8 13.0 -symfunction_short Be 2 H 0.7 4.6 13.0 -symfunction_short Be 2 H 0.7 5.4 13.0 -symfunction_short Be 2 H 0.7 6.2 13.0 -symfunction_short Be 2 H 0.7 7.0 13.0 -symfunction_short Be 2 H 0.7 8.5 13.0 -symfunction_short Be 2 H 0.7 10.0 13.0 - -# Radial symmetry functions for element H -symfunction_short H 2 W 1.3 2.0 13.0 -symfunction_short H 2 W 1.0 3.0 13.0 -symfunction_short H 2 W 0.7 3.8 13.0 -symfunction_short H 2 W 0.7 4.6 13.0 -symfunction_short H 2 W 0.7 5.4 13.0 -symfunction_short H 2 W 0.7 6.2 13.0 -symfunction_short H 2 W 0.7 7.0 13.0 -symfunction_short H 2 W 0.7 8.5 13.0 -symfunction_short H 2 W 0.7 10.0 13.0 - -symfunction_short H 2 Be 1.3 2.0 13.0 -symfunction_short H 2 Be 1.0 3.0 13.0 -symfunction_short H 2 Be 0.7 3.8 13.0 -symfunction_short H 2 Be 0.7 4.6 13.0 -symfunction_short H 2 Be 0.7 5.4 13.0 -symfunction_short H 2 Be 0.7 6.2 13.0 -symfunction_short H 2 Be 0.7 7.0 13.0 -symfunction_short H 2 Be 0.7 8.5 13.0 -symfunction_short H 2 Be 0.7 10.0 13.0 - -# Generating narrow angular symmetry function set: -# mode = shift -# alpha = 8.000E-01 -# r_min = 3.000E+00 -# r_cut = 1.300E+01 -# N = 6 -# grid for rshift = 3.0 4.5 6.0 7.5 9.00 10.5 -# zetas = 1.0 4.0 9.0 -# Narrow angular symmetry functions for element W -# 3 <> -symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short W 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short Be 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short Be 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short Be 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -#including H -symfunction_short W 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W H 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W H 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W H 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W H 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W H 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W H 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W H 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W H 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W H 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W H 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W H 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 W H 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short W 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short W 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short W 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short W 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short W 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short Be 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W H 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W H 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W H 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W H 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W H 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W H 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W H 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W H 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W H 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 W H 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W H 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W H 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W H 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W H 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 W H 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - -symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 -symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 - - - -# Generating wide angular symmetry function set: -# mode = shift -# alpha = 8.000E-01 -# r_min = 3.000E+00 -# r_cut = 1.300E+01 -# N = 10 -# grid = 3.0 4.0 5.0 6.0 7.0 8.0 9.0 -# zetas = 1.0 6.0 -# 9 <> -# Wide angular symmetry functions for element W -symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 -symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 - -symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 -symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 - -symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 -symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 - -symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 -symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 - -symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 -symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 - -symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 -symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 - - - - diff --git a/examples/nnp-fpssampling/output_ref b/examples/nnp-fpssampling/output_ref deleted file mode 100644 index 29cb3409f..000000000 --- a/examples/nnp-fpssampling/output_ref +++ /dev/null @@ -1,1914 +0,0 @@ - -*** SETUP: MPI **************************************************************** - -Number of processors: 1 -Process 1 of 1 (rank 0): login -******************************************************************************* - -******************************************************************************* - - NNP LIBRARY v2.0.0 - ------------------ - -Git branch : -Git revision: () - -Number of OpenMP threads: 56 -******************************************************************************* - -*** SETUP: SETTINGS FILE ****************************************************** - -Settings file name: input.nn -Read 657 lines. -Found 544 lines with keywords. -******************************************************************************* - -*** SETUP: NORMALIZATION ****************************************************** - -Data set normalization is not used. -******************************************************************************* - -*** SETUP: ELEMENT MAP ******************************************************** - -Number of element strings found: 3 -Element 0: H ( 1) -Element 1: Be ( 4) -Element 2: W ( 74) -******************************************************************************* - -*** SETUP: ELEMENTS *********************************************************** - -Number of elements is consistent: 3 -Atomic energy offsets per element: -Element 0: 0.00000000E+00 -Element 1: 0.00000000E+00 -Element 2: 0.00000000E+00 -Energy offsets are automatically subtracted from reference energies. -******************************************************************************* - -*** SETUP: CUTOFF FUNCTIONS *************************************************** - -Parameter alpha for inner cutoff: 0.900000 -Inner cutoff = Symmetry function cutoff * alpha -Equal cutoff function type for all symmetry functions: -CutoffFunction::CT_POLY2 (6) -x := (r - rc * alpha) / (rc - rc * alpha) -f(x) = ((15 - 6x)x - 10)x^3 + 1 -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTIONS ************************************************* - -Abbreviations: --------------- -ind .... Symmetry function index. -ec ..... Central atom element. -ty ..... Symmetry function type. -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs ..... Shift distance of Gaussian. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius. -ct ..... Cutoff type. -ca ..... Cutoff alpha. -ln ..... Line number in settings file. - -Short range atomic symmetry functions element H : -------------------------------------------------------------------------------- - ind ec ty e1 e2 eta rs la zeta rc ct ca ln -------------------------------------------------------------------------------- - 1 H 2 Be 7.000E-01 3.800E+00 1.300E+01 6 0.90 173 - 2 H 2 W 7.000E-01 3.800E+00 1.300E+01 6 0.90 163 - 3 H 2 Be 7.000E-01 4.600E+00 1.300E+01 6 0.90 174 - 4 H 2 W 7.000E-01 4.600E+00 1.300E+01 6 0.90 164 - 5 H 2 Be 7.000E-01 5.400E+00 1.300E+01 6 0.90 175 - 6 H 2 W 7.000E-01 5.400E+00 1.300E+01 6 0.90 165 - 7 H 2 Be 7.000E-01 6.200E+00 1.300E+01 6 0.90 176 - 8 H 2 W 7.000E-01 6.200E+00 1.300E+01 6 0.90 166 - 9 H 2 Be 7.000E-01 7.000E+00 1.300E+01 6 0.90 177 - 10 H 2 W 7.000E-01 7.000E+00 1.300E+01 6 0.90 167 - 11 H 2 Be 7.000E-01 8.500E+00 1.300E+01 6 0.90 178 - 12 H 2 W 7.000E-01 8.500E+00 1.300E+01 6 0.90 168 - 13 H 2 Be 7.000E-01 1.000E+01 1.300E+01 6 0.90 179 - 14 H 2 W 7.000E-01 1.000E+01 1.300E+01 6 0.90 169 - 15 H 2 Be 1.000E+00 3.000E+00 1.300E+01 6 0.90 172 - 16 H 2 W 1.000E+00 3.000E+00 1.300E+01 6 0.90 162 - 17 H 2 Be 1.300E+00 2.000E+00 1.300E+01 6 0.90 171 - 18 H 2 W 1.300E+00 2.000E+00 1.300E+01 6 0.90 161 - 19 H 3 Be Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 492 - 20 H 3 Be W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 467 - 21 H 3 W W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 442 - 22 H 3 Be Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 493 - 23 H 3 Be W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 468 - 24 H 3 W W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 443 - 25 H 3 Be Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 494 - 26 H 3 Be W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 469 - 27 H 3 W W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 444 - 28 H 3 Be Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 495 - 29 H 3 Be W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 470 - 30 H 3 W W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 445 - 31 H 3 Be Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 496 - 32 H 3 Be W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 471 - 33 H 3 W W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 446 - 34 H 3 Be Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 497 - 35 H 3 Be W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 472 - 36 H 3 W W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 447 - 37 H 3 Be Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 498 - 38 H 3 Be W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 473 - 39 H 3 W W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 448 - 40 H 3 Be Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 499 - 41 H 3 Be W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 474 - 42 H 3 W W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 449 - 43 H 3 Be Be 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 500 - 44 H 3 Be W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 475 - 45 H 3 W W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 450 - 46 H 3 Be Be 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 501 - 47 H 3 Be W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 476 - 48 H 3 W W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 451 - 49 H 3 Be Be 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 502 - 50 H 3 Be W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 477 - 51 H 3 W W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 452 - 52 H 3 Be Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 503 - 53 H 3 Be W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 478 - 54 H 3 W W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 453 - 55 H 3 Be Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 504 - 56 H 3 Be W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 479 - 57 H 3 W W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 454 - 58 H 3 Be Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 505 - 59 H 3 Be W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 480 - 60 H 3 W W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 455 - 61 H 3 Be Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 506 - 62 H 3 Be W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 481 - 63 H 3 W W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 456 - 64 H 3 Be Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 507 - 65 H 3 Be W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 482 - 66 H 3 W W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 457 - 67 H 3 Be Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 508 - 68 H 3 Be W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 483 - 69 H 3 W W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 458 - 70 H 3 Be Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 509 - 71 H 3 Be W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 484 - 72 H 3 W W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 459 - 73 H 3 Be Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 510 - 74 H 3 Be W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 485 - 75 H 3 W W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 460 - 76 H 3 Be Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 511 - 77 H 3 Be W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 486 - 78 H 3 W W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 461 - 79 H 3 Be Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 512 - 80 H 3 Be W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 487 - 81 H 3 W W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 462 - 82 H 3 Be Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 513 - 83 H 3 Be W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 488 - 84 H 3 W W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 463 - 85 H 3 Be Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 514 - 86 H 3 Be W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 489 - 87 H 3 W W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 464 - 88 H 3 Be Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 515 - 89 H 3 Be W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 490 - 90 H 3 W W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 465 -------------------------------------------------------------------------------- -Short range atomic symmetry functions element Be : -------------------------------------------------------------------------------- - ind ec ty e1 e2 eta rs la zeta rc ct ca ln -------------------------------------------------------------------------------- - 1 Be 2 H 7.000E-01 3.800E+00 1.300E+01 6 0.90 152 - 2 Be 2 Be 7.000E-01 3.800E+00 1.300E+01 6 0.90 142 - 3 Be 2 W 7.000E-01 3.800E+00 1.300E+01 6 0.90 132 - 4 Be 2 H 7.000E-01 4.600E+00 1.300E+01 6 0.90 153 - 5 Be 2 Be 7.000E-01 4.600E+00 1.300E+01 6 0.90 143 - 6 Be 2 W 7.000E-01 4.600E+00 1.300E+01 6 0.90 133 - 7 Be 2 H 7.000E-01 5.400E+00 1.300E+01 6 0.90 154 - 8 Be 2 Be 7.000E-01 5.400E+00 1.300E+01 6 0.90 144 - 9 Be 2 W 7.000E-01 5.400E+00 1.300E+01 6 0.90 134 - 10 Be 2 H 7.000E-01 6.200E+00 1.300E+01 6 0.90 155 - 11 Be 2 Be 7.000E-01 6.200E+00 1.300E+01 6 0.90 145 - 12 Be 2 W 7.000E-01 6.200E+00 1.300E+01 6 0.90 135 - 13 Be 2 H 7.000E-01 7.000E+00 1.300E+01 6 0.90 156 - 14 Be 2 Be 7.000E-01 7.000E+00 1.300E+01 6 0.90 146 - 15 Be 2 W 7.000E-01 7.000E+00 1.300E+01 6 0.90 136 - 16 Be 2 H 7.000E-01 8.500E+00 1.300E+01 6 0.90 157 - 17 Be 2 Be 7.000E-01 8.500E+00 1.300E+01 6 0.90 147 - 18 Be 2 W 7.000E-01 8.500E+00 1.300E+01 6 0.90 137 - 19 Be 2 H 7.000E-01 1.000E+01 1.300E+01 6 0.90 158 - 20 Be 2 Be 7.000E-01 1.000E+01 1.300E+01 6 0.90 148 - 21 Be 2 W 7.000E-01 1.000E+01 1.300E+01 6 0.90 138 - 22 Be 2 H 1.000E+00 3.000E+00 1.300E+01 6 0.90 151 - 23 Be 2 Be 1.000E+00 3.000E+00 1.300E+01 6 0.90 141 - 24 Be 2 W 1.000E+00 3.000E+00 1.300E+01 6 0.90 131 - 25 Be 2 H 1.300E+00 2.000E+00 1.300E+01 6 0.90 150 - 26 Be 2 Be 1.300E+00 2.000E+00 1.300E+01 6 0.90 140 - 27 Be 2 W 1.300E+00 2.000E+00 1.300E+01 6 0.90 130 - 28 Be 3 H Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 417 - 29 Be 3 H W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 392 - 30 Be 3 Be Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 316 - 31 Be 3 Be W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 291 - 32 Be 3 W W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 266 - 33 Be 3 H Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 418 - 34 Be 3 H W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 393 - 35 Be 3 Be Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 317 - 36 Be 3 Be W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 292 - 37 Be 3 W W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 267 - 38 Be 3 H Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 419 - 39 Be 3 H W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 394 - 40 Be 3 Be Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 318 - 41 Be 3 Be W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 293 - 42 Be 3 W W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 268 - 43 Be 3 H Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 420 - 44 Be 3 H W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 395 - 45 Be 3 Be Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 319 - 46 Be 3 Be W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 294 - 47 Be 3 W W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 269 - 48 Be 3 H Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 421 - 49 Be 3 H W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 396 - 50 Be 3 Be Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 320 - 51 Be 3 Be W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 295 - 52 Be 3 W W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 270 - 53 Be 3 H Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 422 - 54 Be 3 H W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 397 - 55 Be 3 Be Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 321 - 56 Be 3 Be W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 296 - 57 Be 3 W W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 271 - 58 Be 3 H Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 423 - 59 Be 3 H W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 398 - 60 Be 3 Be Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 322 - 61 Be 3 Be W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 297 - 62 Be 3 W W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 272 - 63 Be 3 H Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 424 - 64 Be 3 H W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 399 - 65 Be 3 Be Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 323 - 66 Be 3 Be W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 298 - 67 Be 3 W W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 273 - 68 Be 3 H Be 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 425 - 69 Be 3 H W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 400 - 70 Be 3 Be Be 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 324 - 71 Be 3 Be W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 299 - 72 Be 3 W W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 274 - 73 Be 3 H Be 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 426 - 74 Be 3 H W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 401 - 75 Be 3 Be Be 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 325 - 76 Be 3 Be W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 300 - 77 Be 3 W W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 275 - 78 Be 3 H Be 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 427 - 79 Be 3 H W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 402 - 80 Be 3 Be Be 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 326 - 81 Be 3 Be W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 301 - 82 Be 3 W W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 276 - 83 Be 3 H Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 428 - 84 Be 3 H W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 403 - 85 Be 3 Be Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 327 - 86 Be 3 Be W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 302 - 87 Be 3 W W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 277 - 88 Be 3 H Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 429 - 89 Be 3 H W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 404 - 90 Be 3 Be Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 328 - 91 Be 3 Be W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 303 - 92 Be 3 W W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 278 - 93 Be 3 H Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 430 - 94 Be 3 H W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 405 - 95 Be 3 Be Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 329 - 96 Be 3 Be W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 304 - 97 Be 3 W W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 279 - 98 Be 3 H Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 431 - 99 Be 3 H W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 406 - 100 Be 3 Be Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 330 - 101 Be 3 Be W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 305 - 102 Be 3 W W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 280 - 103 Be 3 H Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 432 - 104 Be 3 H W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 407 - 105 Be 3 Be Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 331 - 106 Be 3 Be W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 306 - 107 Be 3 W W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 281 - 108 Be 3 H Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 433 - 109 Be 3 H W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 408 - 110 Be 3 Be Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 332 - 111 Be 3 Be W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 307 - 112 Be 3 W W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 282 - 113 Be 3 H Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 434 - 114 Be 3 H W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 409 - 115 Be 3 Be Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 333 - 116 Be 3 Be W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 308 - 117 Be 3 W W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 283 - 118 Be 3 H Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 435 - 119 Be 3 H W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 410 - 120 Be 3 Be Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 334 - 121 Be 3 Be W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 309 - 122 Be 3 W W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 284 - 123 Be 3 H Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 436 - 124 Be 3 H W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 411 - 125 Be 3 Be Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 335 - 126 Be 3 Be W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 310 - 127 Be 3 W W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 285 - 128 Be 3 H Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 437 - 129 Be 3 H W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 412 - 130 Be 3 Be Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 336 - 131 Be 3 Be W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 311 - 132 Be 3 W W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 286 - 133 Be 3 H Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 438 - 134 Be 3 H W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 413 - 135 Be 3 Be Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 337 - 136 Be 3 Be W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 312 - 137 Be 3 W W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 287 - 138 Be 3 H Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 439 - 139 Be 3 H W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 414 - 140 Be 3 Be Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 338 - 141 Be 3 Be W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 313 - 142 Be 3 W W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 288 - 143 Be 3 H Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 440 - 144 Be 3 H W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 415 - 145 Be 3 Be Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 339 - 146 Be 3 Be W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 314 - 147 Be 3 W W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 289 - 148 Be 9 Be Be 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 634 - 149 Be 9 Be W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 613 - 150 Be 9 W W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 592 - 151 Be 9 Be Be 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 635 - 152 Be 9 Be W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 614 - 153 Be 9 W W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 593 - 154 Be 9 Be Be 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 636 - 155 Be 9 Be W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 615 - 156 Be 9 W W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 594 - 157 Be 9 Be Be 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 637 - 158 Be 9 Be W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 616 - 159 Be 9 W W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 595 - 160 Be 9 Be Be 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 638 - 161 Be 9 Be W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 617 - 162 Be 9 W W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 596 - 163 Be 9 Be Be 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 639 - 164 Be 9 Be W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 618 - 165 Be 9 W W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 597 - 166 Be 9 Be Be 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 640 - 167 Be 9 Be W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 619 - 168 Be 9 W W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 598 - 169 Be 9 Be Be 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 641 - 170 Be 9 Be W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 620 - 171 Be 9 W W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 599 - 172 Be 9 Be Be 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 642 - 173 Be 9 Be W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 621 - 174 Be 9 W W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 600 - 175 Be 9 Be Be 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 643 - 176 Be 9 Be W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 622 - 177 Be 9 W W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 601 - 178 Be 9 Be Be 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 644 - 179 Be 9 Be W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 623 - 180 Be 9 W W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 602 - 181 Be 9 Be Be 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 645 - 182 Be 9 Be W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 624 - 183 Be 9 W W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 603 - 184 Be 9 Be Be 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 646 - 185 Be 9 Be W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 625 - 186 Be 9 W W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 604 - 187 Be 9 Be Be 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 647 - 188 Be 9 Be W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 626 - 189 Be 9 W W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 605 - 190 Be 9 Be Be 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 648 - 191 Be 9 Be W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 627 - 192 Be 9 W W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 606 - 193 Be 9 Be Be 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 649 - 194 Be 9 Be W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 628 - 195 Be 9 W W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 607 - 196 Be 9 Be Be 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 650 - 197 Be 9 Be W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 629 - 198 Be 9 W W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 608 - 199 Be 9 Be Be 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 651 - 200 Be 9 Be W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 630 - 201 Be 9 W W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 609 - 202 Be 9 Be Be 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 652 - 203 Be 9 Be W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 631 - 204 Be 9 W W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 610 - 205 Be 9 Be Be 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 653 - 206 Be 9 Be W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 632 - 207 Be 9 W W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 611 -------------------------------------------------------------------------------- -Short range atomic symmetry functions element W : -------------------------------------------------------------------------------- - ind ec ty e1 e2 eta rs la zeta rc ct ca ln -------------------------------------------------------------------------------- - 1 W 2 H 7.000E-01 3.800E+00 1.300E+01 6 0.90 121 - 2 W 2 Be 7.000E-01 3.800E+00 1.300E+01 6 0.90 111 - 3 W 2 W 7.000E-01 3.800E+00 1.300E+01 6 0.90 101 - 4 W 2 H 7.000E-01 4.600E+00 1.300E+01 6 0.90 122 - 5 W 2 Be 7.000E-01 4.600E+00 1.300E+01 6 0.90 112 - 6 W 2 W 7.000E-01 4.600E+00 1.300E+01 6 0.90 102 - 7 W 2 H 7.000E-01 5.400E+00 1.300E+01 6 0.90 123 - 8 W 2 Be 7.000E-01 5.400E+00 1.300E+01 6 0.90 113 - 9 W 2 W 7.000E-01 5.400E+00 1.300E+01 6 0.90 103 - 10 W 2 H 7.000E-01 6.200E+00 1.300E+01 6 0.90 124 - 11 W 2 Be 7.000E-01 6.200E+00 1.300E+01 6 0.90 114 - 12 W 2 W 7.000E-01 6.200E+00 1.300E+01 6 0.90 104 - 13 W 2 H 7.000E-01 7.000E+00 1.300E+01 6 0.90 125 - 14 W 2 Be 7.000E-01 7.000E+00 1.300E+01 6 0.90 115 - 15 W 2 W 7.000E-01 7.000E+00 1.300E+01 6 0.90 105 - 16 W 2 H 7.000E-01 8.500E+00 1.300E+01 6 0.90 126 - 17 W 2 Be 7.000E-01 8.500E+00 1.300E+01 6 0.90 116 - 18 W 2 W 7.000E-01 8.500E+00 1.300E+01 6 0.90 106 - 19 W 2 H 7.000E-01 1.000E+01 1.300E+01 6 0.90 127 - 20 W 2 Be 7.000E-01 1.000E+01 1.300E+01 6 0.90 117 - 21 W 2 W 7.000E-01 1.000E+01 1.300E+01 6 0.90 107 - 22 W 2 H 1.000E+00 3.000E+00 1.300E+01 6 0.90 120 - 23 W 2 Be 1.000E+00 3.000E+00 1.300E+01 6 0.90 110 - 24 W 2 W 1.000E+00 3.000E+00 1.300E+01 6 0.90 100 - 25 W 2 H 1.300E+00 2.000E+00 1.300E+01 6 0.90 119 - 26 W 2 Be 1.300E+00 2.000E+00 1.300E+01 6 0.90 109 - 27 W 2 W 1.300E+00 2.000E+00 1.300E+01 6 0.90 99 - 28 W 3 H Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 367 - 29 W 3 H W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 342 - 30 W 3 Be Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 241 - 31 W 3 Be W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 216 - 32 W 3 W W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 191 - 33 W 3 H Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 368 - 34 W 3 H W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 343 - 35 W 3 Be Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 242 - 36 W 3 Be W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 217 - 37 W 3 W W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 192 - 38 W 3 H Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 369 - 39 W 3 H W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 344 - 40 W 3 Be Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 243 - 41 W 3 Be W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 218 - 42 W 3 W W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 193 - 43 W 3 H Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 370 - 44 W 3 H W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 345 - 45 W 3 Be Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 244 - 46 W 3 Be W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 219 - 47 W 3 W W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 194 - 48 W 3 H Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 371 - 49 W 3 H W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 346 - 50 W 3 Be Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 245 - 51 W 3 Be W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 220 - 52 W 3 W W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 195 - 53 W 3 H Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 372 - 54 W 3 H W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 347 - 55 W 3 Be Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 246 - 56 W 3 Be W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 221 - 57 W 3 W W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 196 - 58 W 3 H Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 373 - 59 W 3 H W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 348 - 60 W 3 Be Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 247 - 61 W 3 Be W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 222 - 62 W 3 W W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 197 - 63 W 3 H Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 374 - 64 W 3 H W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 349 - 65 W 3 Be Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 248 - 66 W 3 Be W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 223 - 67 W 3 W W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 198 - 68 W 3 H Be 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 375 - 69 W 3 H W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 350 - 70 W 3 Be Be 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 249 - 71 W 3 Be W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 224 - 72 W 3 W W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 199 - 73 W 3 H Be 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 376 - 74 W 3 H W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 351 - 75 W 3 Be Be 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 250 - 76 W 3 Be W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 225 - 77 W 3 W W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 200 - 78 W 3 H Be 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 377 - 79 W 3 H W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 352 - 80 W 3 Be Be 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 251 - 81 W 3 Be W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 226 - 82 W 3 W W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 201 - 83 W 3 H Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 378 - 84 W 3 H W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 353 - 85 W 3 Be Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 252 - 86 W 3 Be W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 227 - 87 W 3 W W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 202 - 88 W 3 H Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 379 - 89 W 3 H W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 354 - 90 W 3 Be Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 253 - 91 W 3 Be W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 228 - 92 W 3 W W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 203 - 93 W 3 H Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 380 - 94 W 3 H W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 355 - 95 W 3 Be Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 254 - 96 W 3 Be W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 229 - 97 W 3 W W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 204 - 98 W 3 H Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 381 - 99 W 3 H W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 356 - 100 W 3 Be Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 255 - 101 W 3 Be W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 230 - 102 W 3 W W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 205 - 103 W 3 H Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 382 - 104 W 3 H W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 357 - 105 W 3 Be Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 256 - 106 W 3 Be W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 231 - 107 W 3 W W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 206 - 108 W 3 H Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 383 - 109 W 3 H W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 358 - 110 W 3 Be Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 257 - 111 W 3 Be W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 232 - 112 W 3 W W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 207 - 113 W 3 H Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 384 - 114 W 3 H W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 359 - 115 W 3 Be Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 258 - 116 W 3 Be W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 233 - 117 W 3 W W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 208 - 118 W 3 H Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 385 - 119 W 3 H W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 360 - 120 W 3 Be Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 259 - 121 W 3 Be W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 234 - 122 W 3 W W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 209 - 123 W 3 H Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 386 - 124 W 3 H W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 361 - 125 W 3 Be Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 260 - 126 W 3 Be W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 235 - 127 W 3 W W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 210 - 128 W 3 H Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 387 - 129 W 3 H W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 362 - 130 W 3 Be Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 261 - 131 W 3 Be W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 236 - 132 W 3 W W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 211 - 133 W 3 H Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 388 - 134 W 3 H W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 363 - 135 W 3 Be Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 262 - 136 W 3 Be W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 237 - 137 W 3 W W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 212 - 138 W 3 H Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 389 - 139 W 3 H W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 364 - 140 W 3 Be Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 263 - 141 W 3 Be W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 238 - 142 W 3 W W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 213 - 143 W 3 H Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 390 - 144 W 3 H W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 365 - 145 W 3 Be Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 264 - 146 W 3 Be W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 239 - 147 W 3 W W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 214 - 148 W 9 Be Be 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 571 - 149 W 9 Be W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 550 - 150 W 9 W W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 529 - 151 W 9 Be Be 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 572 - 152 W 9 Be W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 551 - 153 W 9 W W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 530 - 154 W 9 Be Be 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 573 - 155 W 9 Be W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 552 - 156 W 9 W W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 531 - 157 W 9 Be Be 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 574 - 158 W 9 Be W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 553 - 159 W 9 W W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 532 - 160 W 9 Be Be 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 575 - 161 W 9 Be W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 554 - 162 W 9 W W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 533 - 163 W 9 Be Be 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 576 - 164 W 9 Be W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 555 - 165 W 9 W W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 534 - 166 W 9 Be Be 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 577 - 167 W 9 Be W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 556 - 168 W 9 W W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 535 - 169 W 9 Be Be 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 578 - 170 W 9 Be W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 557 - 171 W 9 W W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 536 - 172 W 9 Be Be 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 579 - 173 W 9 Be W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 558 - 174 W 9 W W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 537 - 175 W 9 Be Be 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 580 - 176 W 9 Be W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 559 - 177 W 9 W W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 538 - 178 W 9 Be Be 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 581 - 179 W 9 Be W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 560 - 180 W 9 W W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 539 - 181 W 9 Be Be 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 582 - 182 W 9 Be W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 561 - 183 W 9 W W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 540 - 184 W 9 Be Be 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 583 - 185 W 9 Be W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 562 - 186 W 9 W W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 541 - 187 W 9 Be Be 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 584 - 188 W 9 Be W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 563 - 189 W 9 W W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 542 - 190 W 9 Be Be 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 585 - 191 W 9 Be W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 564 - 192 W 9 W W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 543 - 193 W 9 Be Be 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 586 - 194 W 9 Be W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 565 - 195 W 9 W W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 544 - 196 W 9 Be Be 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 587 - 197 W 9 Be W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 566 - 198 W 9 W W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 545 - 199 W 9 Be Be 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 588 - 200 W 9 Be W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 567 - 201 W 9 W W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 546 - 202 W 9 Be Be 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 589 - 203 W 9 Be W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 568 - 204 W 9 W W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 547 - 205 W 9 Be Be 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 590 - 206 W 9 Be W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 569 - 207 W 9 W W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 548 -------------------------------------------------------------------------------- -Minimum cutoff radius for element H: 13.000000 -Minimum cutoff radius for element Be: 13.000000 -Minimum cutoff radius for element W: 13.000000 -Maximum cutoff radius (global) : 13.000000 -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* - -Abbreviations: --------------- -ind .... Symmetry function group index. -ec ..... Central atom element. -ty ..... Symmetry function type. -e1 ..... Neighbor 1 element. -e2 ..... Neighbor 2 element. -eta .... Gaussian width eta. -rs ..... Shift distance of Gaussian. -la ..... Angle prefactor lambda. -zeta ... Angle term exponent zeta. -rc ..... Cutoff radius. -ct ..... Cutoff type. -ca ..... Cutoff alpha. -ln ..... Line number in settings file. -mi ..... Member index. -sfi .... Symmetry function index. -e ...... Recalculate exponential term. - -Short range atomic symmetry function groups element H : -------------------------------------------------------------------------------- - ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e -------------------------------------------------------------------------------- - 1 H 2 Be * * 1.300E+01 6 0.90 * * * - - - - - 7.000E-01 3.800E+00 - - - 172 1 1 - - - - - 7.000E-01 4.600E+00 - - - 173 2 3 - - - - - 7.000E-01 5.400E+00 - - - 174 3 5 - - - - - 7.000E-01 6.200E+00 - - - 175 4 7 - - - - - 7.000E-01 7.000E+00 - - - 176 5 9 - - - - - 7.000E-01 8.500E+00 - - - 177 6 11 - - - - - 7.000E-01 1.000E+01 - - - 178 7 13 - - - - - 1.000E+00 3.000E+00 - - - 171 8 15 - - - - - 1.300E+00 2.000E+00 - - - 170 9 17 - 2 H 2 W * * 1.300E+01 6 0.90 * * * - - - - - 7.000E-01 3.800E+00 - - - 162 1 2 - - - - - 7.000E-01 4.600E+00 - - - 163 2 4 - - - - - 7.000E-01 5.400E+00 - - - 164 3 6 - - - - - 7.000E-01 6.200E+00 - - - 165 4 8 - - - - - 7.000E-01 7.000E+00 - - - 166 5 10 - - - - - 7.000E-01 8.500E+00 - - - 167 6 12 - - - - - 7.000E-01 1.000E+01 - - - 168 7 14 - - - - - 1.000E+00 3.000E+00 - - - 161 8 16 - - - - - 1.300E+00 2.000E+00 - - - 160 9 18 - 3 H 3 Be Be * * * * 1.300E+01 6 0.90 * * * * - - - - - - 2.283E-01 3.000E+00 -1 1.0 - - - 491 1 19 1 - - - - - - 2.283E-01 3.000E+00 1 1.0 - - - 492 2 22 0 - - - - - - 2.283E-01 3.000E+00 -1 4.0 - - - 493 3 25 0 - - - - - - 2.283E-01 3.000E+00 1 4.0 - - - 494 4 28 0 - - - - - - 2.283E-01 3.000E+00 -1 9.0 - - - 495 5 31 0 - - - - - - 2.283E-01 3.000E+00 1 9.0 - - - 496 6 34 0 - - - - - - 2.283E-01 4.500E+00 -1 1.0 - - - 497 7 37 1 - - - - - - 2.283E-01 4.500E+00 1 1.0 - - - 498 8 40 0 - - - - - - 2.283E-01 4.500E+00 -1 4.0 - - - 499 9 43 0 - - - - - - 2.283E-01 4.500E+00 1 4.0 - - - 500 10 46 0 - - - - - - 2.283E-01 4.500E+00 -1 9.0 - - - 501 11 49 0 - - - - - - 2.283E-01 4.500E+00 1 9.0 - - - 502 12 52 0 - - - - - - 2.283E-01 6.000E+00 -1 1.0 - - - 503 13 55 1 - - - - - - 2.283E-01 6.000E+00 1 1.0 - - - 504 14 58 0 - - - - - - 2.283E-01 6.000E+00 -1 4.0 - - - 505 15 61 0 - - - - - - 2.283E-01 6.000E+00 1 4.0 - - - 506 16 64 0 - - - - - - 2.283E-01 6.000E+00 -1 9.0 - - - 507 17 67 0 - - - - - - 2.283E-01 6.000E+00 1 9.0 - - - 508 18 70 0 - - - - - - 2.283E-01 7.500E+00 -1 1.0 - - - 509 19 73 1 - - - - - - 2.283E-01 7.500E+00 1 1.0 - - - 510 20 76 0 - - - - - - 2.283E-01 7.500E+00 -1 4.0 - - - 511 21 79 0 - - - - - - 2.283E-01 7.500E+00 1 4.0 - - - 512 22 82 0 - - - - - - 2.283E-01 7.500E+00 -1 9.0 - - - 513 23 85 0 - - - - - - 2.283E-01 7.500E+00 1 9.0 - - - 514 24 88 0 - 4 H 3 Be W * * * * 1.300E+01 6 0.90 * * * * - - - - - - 2.283E-01 3.000E+00 -1 1.0 - - - 466 1 20 1 - - - - - - 2.283E-01 3.000E+00 1 1.0 - - - 467 2 23 0 - - - - - - 2.283E-01 3.000E+00 -1 4.0 - - - 468 3 26 0 - - - - - - 2.283E-01 3.000E+00 1 4.0 - - - 469 4 29 0 - - - - - - 2.283E-01 3.000E+00 -1 9.0 - - - 470 5 32 0 - - - - - - 2.283E-01 3.000E+00 1 9.0 - - - 471 6 35 0 - - - - - - 2.283E-01 4.500E+00 -1 1.0 - - - 472 7 38 1 - - - - - - 2.283E-01 4.500E+00 1 1.0 - - - 473 8 41 0 - - - - - - 2.283E-01 4.500E+00 -1 4.0 - - - 474 9 44 0 - - - - - - 2.283E-01 4.500E+00 1 4.0 - - - 475 10 47 0 - - - - - - 2.283E-01 4.500E+00 -1 9.0 - - - 476 11 50 0 - - - - - - 2.283E-01 4.500E+00 1 9.0 - - - 477 12 53 0 - - - - - - 2.283E-01 6.000E+00 -1 1.0 - - - 478 13 56 1 - - - - - - 2.283E-01 6.000E+00 1 1.0 - - - 479 14 59 0 - - - - - - 2.283E-01 6.000E+00 -1 4.0 - - - 480 15 62 0 - - - - - - 2.283E-01 6.000E+00 1 4.0 - - - 481 16 65 0 - - - - - - 2.283E-01 6.000E+00 -1 9.0 - - - 482 17 68 0 - - - - - - 2.283E-01 6.000E+00 1 9.0 - - - 483 18 71 0 - - - - - - 2.283E-01 7.500E+00 -1 1.0 - - - 484 19 74 1 - - - - - - 2.283E-01 7.500E+00 1 1.0 - - - 485 20 77 0 - - - - - - 2.283E-01 7.500E+00 -1 4.0 - - - 486 21 80 0 - - - - - - 2.283E-01 7.500E+00 1 4.0 - - - 487 22 83 0 - - - - - - 2.283E-01 7.500E+00 -1 9.0 - - - 488 23 86 0 - - - - - - 2.283E-01 7.500E+00 1 9.0 - - - 489 24 89 0 - 5 H 3 W W * * * * 1.300E+01 6 0.90 * * * * - - - - - - 2.283E-01 3.000E+00 -1 1.0 - - - 441 1 21 1 - - - - - - 2.283E-01 3.000E+00 1 1.0 - - - 442 2 24 0 - - - - - - 2.283E-01 3.000E+00 -1 4.0 - - - 443 3 27 0 - - - - - - 2.283E-01 3.000E+00 1 4.0 - - - 444 4 30 0 - - - - - - 2.283E-01 3.000E+00 -1 9.0 - - - 445 5 33 0 - - - - - - 2.283E-01 3.000E+00 1 9.0 - - - 446 6 36 0 - - - - - - 2.283E-01 4.500E+00 -1 1.0 - - - 447 7 39 1 - - - - - - 2.283E-01 4.500E+00 1 1.0 - - - 448 8 42 0 - - - - - - 2.283E-01 4.500E+00 -1 4.0 - - - 449 9 45 0 - - - - - - 2.283E-01 4.500E+00 1 4.0 - - - 450 10 48 0 - - - - - - 2.283E-01 4.500E+00 -1 9.0 - - - 451 11 51 0 - - - - - - 2.283E-01 4.500E+00 1 9.0 - - - 452 12 54 0 - - - - - - 2.283E-01 6.000E+00 -1 1.0 - - - 453 13 57 1 - - - - - - 2.283E-01 6.000E+00 1 1.0 - - - 454 14 60 0 - - - - - - 2.283E-01 6.000E+00 -1 4.0 - - - 455 15 63 0 - - - - - - 2.283E-01 6.000E+00 1 4.0 - - - 456 16 66 0 - - - - - - 2.283E-01 6.000E+00 -1 9.0 - - - 457 17 69 0 - - - - - - 2.283E-01 6.000E+00 1 9.0 - - - 458 18 72 0 - - - - - - 2.283E-01 7.500E+00 -1 1.0 - - - 459 19 75 1 - - - - - - 2.283E-01 7.500E+00 1 1.0 - - - 460 20 78 0 - - - - - - 2.283E-01 7.500E+00 -1 4.0 - - - 461 21 81 0 - - - - - - 2.283E-01 7.500E+00 1 4.0 - - - 462 22 84 0 - - - - - - 2.283E-01 7.500E+00 -1 9.0 - - - 463 23 87 0 - - - - - - 2.283E-01 7.500E+00 1 9.0 - - - 464 24 90 0 -------------------------------------------------------------------------------- -Short range atomic symmetry function groups element Be : -------------------------------------------------------------------------------- - ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e -------------------------------------------------------------------------------- - 1 Be 2 H * * 1.300E+01 6 0.90 * * * - - - - - 7.000E-01 3.800E+00 - - - 151 1 1 - - - - - 7.000E-01 4.600E+00 - - - 152 2 4 - - - - - 7.000E-01 5.400E+00 - - - 153 3 7 - - - - - 7.000E-01 6.200E+00 - - - 154 4 10 - - - - - 7.000E-01 7.000E+00 - - - 155 5 13 - - - - - 7.000E-01 8.500E+00 - - - 156 6 16 - - - 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4 G p p - 5 G p p - 6 G p p - 7 G p p - 8 G p p - 9 G p p - 10 G p p - 11 G p p - 12 G p p - 13 G p p - 14 G p p - 15 G p p - 16 G p p - 17 G p p - 18 G p p - 19 G p p - 20 G p p - 21 G p p - 22 G p p - 23 G p p - 24 G p p - 25 G p p - 26 G p p - 27 G p p - 28 G p p - 29 G p p - 30 G p p - 31 G - 32 G - 33 G - 34 G - 35 G - 36 G - 37 G - 38 G - 39 G - 40 G - 41 G - 42 G - 43 G - 44 G - 45 G - 46 G - 47 G - 48 G - 49 G - 50 G - 51 G - 52 G - 53 G - 54 G - 55 G - 56 G - 57 G - 58 G - 59 G - 60 G - 61 G - 62 G - 63 G - 64 G - 65 G - 66 G - 67 G - 68 G - 69 G - 70 G - 71 G - 72 G - 73 G - 74 G - 75 G - 76 G - 77 G - 78 G - 79 G - 80 G - 81 G - 82 G - 83 G - 84 G - 85 G - 86 G - 87 G - 88 G - 89 G - 90 G - 91 G - 92 G - 93 G - 94 G - 95 G - 96 G - 97 G - 98 G - 99 G - 100 G - 101 G - 102 G - 103 G - 104 G - 105 G - 106 G - 107 G - 108 G - 109 G - 110 G - 111 G - 112 G - 113 G - 114 G - 115 G - 116 G - 117 G - 118 G - 119 G - 120 G - 121 G - 122 G - 123 G - 124 G - 125 G - 126 G - 127 G - 128 G - 129 G - 130 G - 131 G - 132 G - 133 G - 134 G - 135 G - 136 G - 137 G - 138 G - 139 G - 140 G - 141 G - 142 G - 143 G - 144 G - 145 G - 146 G - 147 G - 148 G - 149 G - 150 G - 151 G - 152 G - 153 G - 154 G - 155 G - 156 G - 157 G - 158 G - 159 G - 160 G - 161 G - 162 G - 163 G - 164 G - 165 G - 166 G - 167 G - 168 G - 169 G - 170 G - 171 G - 172 G - 173 G - 174 G - 175 G - 176 G - 177 G - 178 G - 179 G - 180 G - 181 G - 182 G - 183 G - 184 G - 185 G - 186 G - 187 G - 188 G - 189 G - 190 G - 191 G - 192 G - 193 G - 194 G - 195 G - 196 G - 197 G - 198 G - 199 G - 200 G - 201 G - 202 G - 203 G - 204 G - 205 G - 206 G - 207 G -------------------------------------------------------------------------------- -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION SCALING ****************************************** - -No scaling for symmetry functions. -******************************************************************************* - -*** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** - -Equal symmetry function statistics for all elements. -Collect min/max/mean/sigma : 1 -Collect extrapolation warnings : 0 -Write extrapolation warnings immediately to stderr: 0 -Halt on any extrapolation warning : 0 -******************************************************************************* - -*** SETUP: RANDOM NUMBER GENERATOR ******************************************** - -Random number generator seed: 5 -Seed for rank 0: 5 -Seed for global RNG: 953453411 -******************************************************************************* - -*** STRUCTURE DISTRIBUTION **************************************************** - -Reading configurations from data file: input.data. -Total number of structures: 140 -Number of structures per processor: 140 -Distributed 140 structures, 0 bytes (0.00 MiB) transferred. -Number of local structures: 140 -******************************************************************************* - -*** CALCULATING SYMMETRY FUNCTIONS ******************************************** - -Check the log files of all (!) MPI processes for warnings in this section! -Structure types (stypes): 0 1 -Structure types (stypes): 1 1 -Structure types (stypes): 2 1 -Structure types (stypes): 3 1 -Structure types (stypes): 4 1 -Structure types (stypes): 5 1 -Structure types (stypes): 6 1 -Structure types (stypes): 7 1 -Structure types (stypes): 8 1 -Structure types (stypes): 9 1 -Structure types (stypes): 10 1 -Structure types (stypes): 11 1 -Structure types (stypes): 12 1 -Structure types (stypes): 13 1 -Structure types (stypes): 14 1 -Structure types (stypes): 15 1 -Structure types (stypes): 16 1 -Structure types (stypes): 17 1 -Structure types (stypes): 18 1 -Structure types (stypes): 19 1 -Structure types (stypes): 20 1 -Structure types (stypes): 21 1 -Structure types (stypes): 22 1 -Structure types (stypes): 23 1 -Structure types (stypes): 24 1 -Structure types (stypes): 25 1 -Structure types (stypes): 26 1 -Structure types (stypes): 27 1 -Structure types (stypes): 28 1 -Structure types (stypes): 29 1 -Structure types (stypes): 30 1 -Structure types (stypes): 31 1 -Structure types (stypes): 32 1 -Structure types (stypes): 33 1 -Structure types (stypes): 34 1 -Structure types (stypes): 35 1 -Structure types (stypes): 36 1 -Structure types (stypes): 37 1 -Structure types (stypes): 38 1 -Structure types (stypes): 39 1 -Structure types (stypes): 40 1 -Structure types (stypes): 41 1 -Structure types (stypes): 42 1 -Structure types (stypes): 43 1 -Structure types (stypes): 44 1 -Structure types (stypes): 45 1 -Structure types (stypes): 46 1 -Structure types (stypes): 47 1 -Structure types (stypes): 48 1 -Structure types (stypes): 49 1 -Structure types (stypes): 50 1 -Structure types (stypes): 51 1 -Structure types (stypes): 52 1 -Structure types (stypes): 53 1 -Structure types (stypes): 54 1 -Structure types (stypes): 55 1 -Structure types (stypes): 56 1 -Structure types (stypes): 57 1 -Structure types (stypes): 58 1 -Structure types (stypes): 59 1 -Structure types (stypes): 60 1 -Structure types (stypes): 61 1 -Structure types (stypes): 62 1 -Structure types (stypes): 63 1 -Structure types (stypes): 64 1 -Structure types (stypes): 65 1 -Structure types (stypes): 66 1 -Structure types (stypes): 67 1 -Structure types (stypes): 68 1 -Structure types (stypes): 69 1 -Structure types (stypes): 70 1 -Structure types (stypes): 71 1 -Structure types (stypes): 72 1 -Structure types (stypes): 73 1 -Structure types (stypes): 74 1 -Structure types (stypes): 75 1 -Structure types (stypes): 76 1 -Structure types (stypes): 77 1 -Structure types (stypes): 78 1 -Structure types (stypes): 79 1 -Structure types (stypes): 80 1 -Structure types (stypes): 81 1 -Structure types (stypes): 82 1 -Structure types (stypes): 83 1 -Structure types (stypes): 84 1 -Structure types (stypes): 85 1 -Structure types (stypes): 86 1 -Structure types (stypes): 87 1 -Structure types (stypes): 88 1 -Structure types (stypes): 89 1 -Structure types (stypes): 90 1 -Structure types (stypes): 91 1 -Structure types (stypes): 92 1 -Structure types (stypes): 93 1 -Structure types (stypes): 94 1 -Structure types (stypes): 95 1 -Structure types (stypes): 96 1 -Structure types (stypes): 97 1 -Structure types (stypes): 98 1 -Structure types (stypes): 99 1 -Structure types (stypes): 100 1 -Structure types (stypes): 101 1 -Structure types (stypes): 102 1 -Structure types (stypes): 103 1 -Structure types (stypes): 104 1 -Structure types (stypes): 105 1 -Structure types (stypes): 106 1 -Structure types (stypes): 107 1 -Structure types (stypes): 108 1 -Structure types (stypes): 109 1 -Structure types (stypes): 110 1 -Structure types (stypes): 111 1 -Structure types (stypes): 112 1 -Structure types (stypes): 113 1 -Structure types (stypes): 114 1 -Structure types (stypes): 115 1 -Structure types (stypes): 116 1 -Structure types (stypes): 117 1 -Structure types (stypes): 118 1 -Structure types (stypes): 119 1 -Structure types (stypes): 120 1 -Structure types (stypes): 121 1 -Structure types (stypes): 122 1 -Structure types (stypes): 123 1 -Structure types (stypes): 124 1 -Structure types (stypes): 125 1 -Structure types (stypes): 126 1 -Structure types (stypes): 127 1 -Structure types (stypes): 128 1 -Structure types (stypes): 129 1 -Structure types (stypes): 130 1 -Structure types (stypes): 131 1 -Structure types (stypes): 132 1 -Structure types (stypes): 133 1 -Structure types (stypes): 134 1 -Structure types (stypes): 135 1 -Structure types (stypes): 136 1 -Structure types (stypes): 137 1 -Structure types (stypes): 138 1 -Structure types (stypes): 139 1 -Structure type calculation finished -starting with symmetry function calculations. - step outer loop: 0 - step outer loop: 10 - step outer loop: 20 - step outer loop: 30 - step outer loop: 40 - step outer loop: 50 - step outer loop: 60 - step outer loop: 70 - step outer loop: 80 - step outer loop: 90 - step outer loop: 100 - step outer loop: 110 - step outer loop: 120 - step outer loop: 130 -number of configurations already chosen: 10 -number of configurations already chosen: 20 -number of configurations chosen in total: 20 - -chosen structures: 0 -chosen structures: 9 -chosen structures: 16 -chosen structures: 22 -chosen structures: 35 -chosen structures: 41 -chosen structures: 47 -chosen structures: 53 -chosen structures: 58 -chosen structures: 63 -chosen structures: 68 -chosen structures: 77 -chosen structures: 86 -chosen structures: 94 -chosen structures: 103 -chosen structures: 111 -chosen structures: 119 -chosen structures: 126 -chosen structures: 133 -chosen structures: 139 diff --git a/src/application/nnp-fpssampling/main.cpp b/src/application/nnp-fpssampling/main.cpp deleted file mode 100644 index eef8d140d..000000000 --- a/src/application/nnp-fpssampling/main.cpp +++ /dev/null @@ -1,340 +0,0 @@ -// n2p2 - A neural network potential package -// Copyright (C) 2018 Andreas Singraber (University of Vienna) -// -// This program is free software: you can redistribute it and/or modify -// it under the terms of the GNU General Public License as published by -// the Free Software Foundation, either version 3 of the License, or -// (at your option) any later version. -// -// This program is distributed in the hope that it will be useful, -// but WITHOUT ANY WARRANTY; without even the implied warranty of -// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -// GNU General Public License for more details. -// -// You should have received a copy of the GNU General Public License -// along with this program. If not, see . - -#include "Dataset.h" -#include "mpi-extra.h" -#include "utility.h" -#include -#include -#include -#include -#include -#include - -using namespace std; -using namespace nnp; - -//define DEBUG - - -int main(int argc, char* argv[]) -{ - bool useForces = false; - int numProcs = 0; - int myRank = 0; - long memory = 0; - size_t count = 0; - vector< int > stypes; - vector< bool > statflag; - vector< vector < double> > Gij; - int nconf; - ofstream myLog; - - if (argc != 3) - { - cout << "USAGE: " << argv[0] << " \n" - << " ... Number of configuration to keep\n" - << " ... 1 for memory saving (cpu expensive),\n" - << " ... 0 for memory intensive (faster runtime).\n" - << " Execute in directory with these NNP files present:\n" - << " - input.data (structure file)\n" - << " - input.nn (NNP settings)\n" - << "SERIAL mode only, no mpirun\n"; - return 1; - } - - size_t numConfig = (size_t)atoi(argv[1]); - bool memflag= (bool)atoi(argv[2]); - if (memflag == true){ - cout << "memory saving mode true (cpu expensive)\n"; - } - - MPI_Init(&argc, &argv); - MPI_Comm_size(MPI_COMM_WORLD, &numProcs); - MPI_Comm_rank(MPI_COMM_WORLD, &myRank); - - Dataset dataset; - myLog.open(strpr("nnp-fpssampling.log.%04d", myRank).c_str()); - if (myRank != 0) - { - cout << "Use this application only in serial mode!"; - return 1; - } - dataset.log.registerStreamPointer(&myLog); - dataset.setupMPI(); - dataset.initialize(); - dataset.loadSettingsFile(); - dataset.setupGeneric(); - dataset.setupSymmetryFunctionScalingNone(); - dataset.setupSymmetryFunctionStatistics(true, false, false, false); - dataset.setupRandomNumberGenerator(); - dataset.distributeStructures(true); - if (dataset.useNormalization()) dataset.toNormalizedUnits(); - - dataset.log << "\n"; - dataset.log << "*** CALCULATING SYMMETRY FUNCTIONS ******" - "**************************************\n"; - dataset.log << "\n"; - - dataset.log << "Check the log files of all (!) MPI processes" - " for warnings in this section!\n"; - - stypes.resize(dataset.structures.size(),0); - Gij.resize(dataset.structures.size(),vector(dataset.structures.size())); - - int is=0; - int tp=1; - cout << "size of dataset:" << dataset.structures.size() << "\n\n"; - for (vector::iterator it = dataset.structures.begin(); - it != dataset.structures.end(); ++it) - { - - - if (stypes[is]==0){ - stypes[is]=tp; - int js=is+1; - for (vector::iterator jt = it+1; jt != dataset.structures.end(); ++jt){ - if (it->numAtomsPerElement==jt->numAtomsPerElement){ - stypes[js]=tp; - } - js=js+1; - } - tp=tp+1; - } - cout << "Structure types (stypes): " << is << " " << stypes[is] << "\n"; - is = is+1; - } - -//is=0; -// calculate Gij matrix (distance of symmetry functions) - for (vector::iterator it = dataset.structures.begin(); - it != dataset.structures.end(); ++it) - { //cout << "neighborlist step:" << is << "\n"; - it->hasNeighborList=false; -//calculateNeighborList(dataset.getMaxCutoffRadius()); - it->hasallG=false; - // is=is+1; - } -cout << "starting with symmetry function calculations.\n"; - - for(int i=0;i::iterator it2 = dataset.structures[j].atoms.begin(); - it2 != dataset.structures[j].atoms.end(); ++it2) - { - it2->G.clear(); - it2->hasSymmetryFunctions = false; - vector(it2->G).swap(it2->G); - } - dataset.structures[j].hasSymmetryFunctions = false; - // clear memory of structure j - if(memflag==true){ - dataset.structures[j].clearallG(); - dataset.structures[j].clearNeighborList(); - } - } - } - //clear memory of structure i - for (vector::iterator it2 = dataset.structures[i].atoms.begin(); - it2 != dataset.structures[i].atoms.end(); ++it2) - { - it2->G.clear(); - it2->hasSymmetryFunctions = false; - vector(it2->G).swap(it2->G); - } - dataset.structures[i].hasSymmetryFunctions = false; - if(memflag==true){ - dataset.structures[i].clearallG(); - dataset.structures[i].clearNeighborList(); - } - } - - - - statflag.resize(dataset.structures.size(),false); - nconf=0; -//initialize statflag to (1,0,0,0,0...,1,0,0,....1,0,0,...) for first appearance of a new stype - for(int t = 1; t < tp; t++){ - for(int i = 0;idmax){ - dmax=dijmin; - imax=i; - } - } - } -// cout << "Gdistance max chosen: " << dmax << "\n"; -// cout << "Structure chosen: " << imax << "\n"; - statflag[imax]=1; - nconf=nconf+1; - if (nconf % 10 == 0){ - cout << "number of configurations already chosen: " << nconf << "\n"; - } - } - cout << "number of configurations chosen in total: " << nconf << "\n"; - - cout << "\n"; - for (int i=0;ielementMap = elementMap; numElements = elementMap.size(); numAtomsPerElement.resize(numElements, 0); + return; } - void Structure::readFromFile(string const fileName) { ifstream file; @@ -665,17 +664,36 @@ void Structure::writeToFileXyz(ofstream* const& file) const } void Structure::writeToFilePoscar(ofstream* const& file) const +{ + writeToFilePoscar(file, elementMap.getElementsString()); + + return; +} + +void Structure::writeToFilePoscar(ofstream* const& file, + string const elements) const { if (!file->is_open()) { runtime_error("ERROR: Could not write to file.\n"); } + vector ve = split(elements); + vector elementOrder; + for (size_t i = 0; i < ve.size(); ++i) + { + elementOrder.push_back(elementMap[ve.at(i)]); + } + if (elementOrder.size() != elementMap.size()) + { + runtime_error("ERROR: Inconsistent element declaration.\n"); + } + (*file) << strpr("%s, ", comment.c_str()); - (*file) << strpr("ATOM=%s", elementMap[0].c_str()); - for (size_t i = 1; i < elementMap.size(); ++i) + (*file) << strpr("ATOM=%s", elementMap[elementOrder.at(0)].c_str()); + for (size_t i = 1; i < elementOrder.size(); ++i) { - (*file) << strpr(" %s", elementMap[i].c_str()); + (*file) << strpr(" %s", elementMap[elementOrder.at(i)].c_str()); } (*file) << "\n"; (*file) << "1.0\n"; @@ -693,18 +711,19 @@ void Structure::writeToFilePoscar(ofstream* const& file) const runtime_error("ERROR: Writing non-periodic structure to POSCAR file " "is not implemented.\n"); } - (*file) << strpr("%d", numAtomsPerElement.at(0)); + (*file) << strpr("%d", numAtomsPerElement.at(elementOrder.at(0))); for (size_t i = 1; i < numAtomsPerElement.size(); ++i) { - (*file) << strpr(" %d", numAtomsPerElement.at(i)); + (*file) << strpr(" %d", numAtomsPerElement.at(elementOrder.at(i))); } (*file) << "\n"; (*file) << "Cartesian\n"; - for (size_t i = 0; i < elementMap.size(); ++i) + for (size_t i = 0; i < elementOrder.size(); ++i) { - for (vector::const_iterator it = atoms.begin();it != atoms.end(); ++it) + for (vector::const_iterator it = atoms.begin(); + it != atoms.end(); ++it) { - if (it->element == i) + if (it->element == elementOrder.at(i)) { (*file) << strpr("%24.16E %24.16E %24.16E\n", it->r[0], @@ -770,36 +789,3 @@ vector Structure::info() const return v; } - - -void Structure::clearallG() -{ - allG.clear(); - hasallG=false; - return; -} - - -void Structure::updateallG(ofstream* file) -{ - allG.resize(numElements); - for (vector::const_iterator it = atoms.begin();it != atoms.end(); ++it) - { - - for (vector< double >::const_iterator itG = (it->G).begin(); itG != (it->G).end(); ++ itG) - { - allG[it->element].push_back((float)*itG); - } - - - } - -//sort them elementwise - for (vector >::iterator it1 = allG.begin(); it1 != allG.end(); ++it1){ - sort((*it1).begin(),(*it1).end()); - } - - hasallG=true; - -return; -} diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index 745f64c63..237358395 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -61,8 +61,6 @@ struct Structure bool hasSymmetryFunctions; /// If symmetry function derivatives are saved for each atom. bool hasSymmetryFunctionDerivatives; - /// If structure already saved vector "allG" - bool hasallG; /// Index number of this structure. std::size_t index; /// Total number of atoms present in this structure. @@ -93,8 +91,6 @@ struct Structure std::vector numAtomsPerElement; /// Vector of all atoms in this structure. std::vector atoms; - /// Sorted vector of all symmetry functions in this structures - std::vector > allG; /** Constructor, initializes to zero. */ @@ -258,21 +254,25 @@ struct Structure /** Write configuration to POSCAR file. * * @param[in,out] file POSCAR output file. + * + * @warning Elements in POTCAR file must be ordered according to + * periodic table. */ void writeToFilePoscar( std::ofstream* const& file) const; + /** Write configuration to POSCAR file. + * + * @param[in,out] file POSCAR output file. + * @param[in,out] elements User-defined order of elements, e.g. "Zn O Cu". + */ + void writeToFilePoscar( + std::ofstream* const& file, + std::string const elements) const; /** Get structure information as a vector of strings. * * @return Lines with structure information. */ std::vector info() const; - /** Build vector of vector of sorted symmetry functions - * - * @return void - */ - - void clearallG(); - void updateallG(std::ofstream* file); }; } From 30ef584b78dbf4ce5130875333d168c888823c34 Mon Sep 17 00:00:00 2001 From: Alexander Kaiser Date: Wed, 24 Apr 2019 11:44:31 +0200 Subject: [PATCH 3/5] Added farthest point sampling method can be used to reduce the training-set size easily. It chooses those N structures that are farthest from each other in terms of distances in sorted symmetry functions per structure. --- examples/nnp-fpssampling/input.data | 7980 ++++++++++++++++++++++ examples/nnp-fpssampling/input.nn | 657 ++ examples/nnp-fpssampling/output_ref | 1915 ++++++ examples/nnp-fpssampling/readme | 14 + src/application/nnp-fpssampling/main.cpp | 340 + src/application/nnp-fpssampling/makefile | 78 + src/application/nnp-fpssampling/readme | 14 + src/libnnp/Structure.cpp | 33 + src/libnnp/Structure.h | 14 + 9 files changed, 11045 insertions(+) create mode 100644 examples/nnp-fpssampling/input.data create mode 100644 examples/nnp-fpssampling/input.nn create mode 100644 examples/nnp-fpssampling/output_ref create mode 100644 examples/nnp-fpssampling/readme create mode 100644 src/application/nnp-fpssampling/main.cpp create mode 100644 src/application/nnp-fpssampling/makefile create mode 100644 src/application/nnp-fpssampling/readme diff --git a/examples/nnp-fpssampling/input.data b/examples/nnp-fpssampling/input.data new file mode 100644 index 000000000..716179c78 --- /dev/null +++ b/examples/nnp-fpssampling/input.data @@ -0,0 +1,7980 @@ +begin +comment line +lattice 16.8382231487 0.0000000000 0.0000000000 +lattice 8.4191115649 14.5823290045 0.0000000000 +lattice 0.0000000000 0.0000000000 28.9636194330 +atom 0.0000000000 0.0000000000 0.0000000000 Be 0.0000000000 0.0000000000 0.0034332017 0.0000433757 -0.0034383172 +atom 4.2095557824 7.2911645023 0.0000000000 Be 0.0000000000 0.0000000000 0.0048401243 0.0031104690 -0.0022958430 +atom 8.4191115743 0.0000000000 0.0000000000 Be 0.0000000000 0.0000000000 0.0029808988 -0.0022217711 0.0101913817 +atom 12.6286673568 7.2911645023 0.0000000000 Be 0.0000000000 0.0000000000 -0.0008746627 -0.0026731276 0.0045152453 +atom 8.4918864495 14.5399639849 6.6632718104 Be 0.0000000000 0.0000000000 -0.0069632309 0.0062639336 -0.0102859207 +atom 4.3236330604 7.4273608304 6.6363321687 Be 0.0000000000 0.0000000000 -0.0096114837 -0.0080775231 -0.0055334773 +atom 8.4542719732 0.0808581394 6.8102120720 Be 0.0000000000 0.0000000000 -0.0044536958 -0.0040107771 0.0020355075 +atom 12.5318964887 7.2774508426 6.7392126828 Be 0.0000000000 0.0000000000 0.0122413478 0.0054058480 0.0018033499 +atom 23.1562645133 13.3554309005 9.9473955047 Be 0.0000000000 0.0000000000 0.0051704310 0.0027855017 0.0043340670 +atom 6.4424369422 5.9485664085 9.9956671418 Be 0.0000000000 0.0000000000 -0.0009305510 0.0087150572 0.0063951917 +atom 20.9929884459 9.6359903196 10.0986081898 Be 0.0000000000 0.0000000000 0.0063545581 0.0139927095 -0.0000022072 +atom 18.9537726178 6.3720216397 10.0345206787 Be 0.0000000000 0.0000000000 -0.0005187596 -0.0214866241 0.0069779530 +atom 17.0241150259 2.3786343638 9.8301722063 Be 0.0000000000 0.0000000000 -0.0158175958 0.0092277525 0.0142576084 +atom 14.8793781741 6.1386368595 10.2217748229 Be 0.0000000000 0.0000000000 -0.0064701606 0.0017535446 0.0023058994 +atom 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0.0000000000 0.0000000000 0.0000000000 Be 0.0000000000 0.0000000000 0.0024389742 0.0004057502 0.0056110564 +atom 4.2095557824 7.2911645023 0.0000000000 Be 0.0000000000 0.0000000000 0.0032970314 0.0057599612 0.0023929334 +atom 8.4191115743 0.0000000000 0.0000000000 Be 0.0000000000 0.0000000000 0.0038575365 0.0003648306 0.0068616535 +atom 12.6286673568 7.2911645023 0.0000000000 Be 0.0000000000 0.0000000000 -0.0012192177 0.0022202241 0.0082203378 +atom 16.7291847929 0.2565493932 6.6451200205 Be 0.0000000000 0.0000000000 0.0149947731 -0.0154361230 0.0140529255 +atom 21.1021684965 7.5779258563 6.5341954404 Be 0.0000000000 0.0000000000 -0.0016963797 -0.0165981217 0.0156200085 +atom 8.4592558346 0.0968711407 6.7977979751 Be 0.0000000000 0.0000000000 -0.0025900189 0.0024469612 -0.0018585955 +atom 12.4783195357 7.4008527810 6.8694053107 Be 0.0000000000 0.0000000000 0.0128717354 0.0031121374 -0.0089612951 +atom 23.0445502274 13.2970323185 10.2367727643 Be 0.0000000000 0.0000000000 0.0037612908 0.0064651575 0.0034020036 +atom 6.0836645005 6.1813378560 10.0584567931 Be 0.0000000000 0.0000000000 0.0232787772 -0.0042884634 -0.0009984465 +atom 21.0462617215 9.5238242115 10.3568834459 Be 0.0000000000 0.0000000000 -0.0008041115 0.0266512645 -0.0052363394 +atom 18.9406970641 6.1963594048 10.3924501913 Be 0.0000000000 0.0000000000 -0.0142305862 -0.0016187655 -0.0130255586 +atom 16.5356271433 2.4809342139 10.2061249104 Be 0.0000000000 0.0000000000 0.0391839938 0.0077137881 -0.0067169499 +atom 14.5438721155 6.5524730032 10.2089645036 Be 0.0000000000 0.0000000000 0.0078290089 -0.0204944330 0.0069206196 +atom 10.1875844319 6.0968485709 10.1867323190 Be 0.0000000000 0.0000000000 0.0230167082 0.0018660808 0.0024011669 +atom 12.5763602566 10.1095230185 10.3293410713 Be 0.0000000000 0.0000000000 0.0115570666 -0.0154834243 -0.0035751758 +atom 10.5120336663 13.4161959030 10.5212375044 Be 0.0000000000 0.0000000000 -0.0018281056 0.0166691420 -0.0078510656 +atom 8.4672470012 2.4836686923 10.4748986096 Be 0.0000000000 0.0000000000 0.0003237575 -0.0001279638 -0.0082479153 +atom 14.9189843643 13.4933616508 10.4384826509 Be 0.0000000000 0.0000000000 -0.0095380446 0.0038749154 -0.0084933936 +atom 18.9882441605 13.4265178587 10.2219158757 Be 0.0000000000 0.0000000000 0.0029302997 -0.0008164706 0.0003737549 +atom 8.4191110660 4.8607720574 0.8713904755 W 0.0000000000 0.0000000000 0.0072343659 0.0023909590 0.0083350715 +atom 12.6286668485 12.1519365596 0.8713904755 W 0.0000000000 0.0000000000 0.0050934070 -0.0006282510 0.0042256723 +atom 16.8382226404 4.8607720574 0.8713904755 W 0.0000000000 0.0000000000 0.0033631928 0.0046517870 -0.0088398638 +atom 21.0477784228 12.1519365596 0.8713904755 W 0.0000000000 0.0000000000 0.0036190597 0.0063543355 0.0103403882 +atom 12.6375549950 2.5420197360 7.7703835717 W 0.0000000000 0.0000000000 -0.0036564532 0.0017535297 0.0056072594 +atom 8.4535981853 9.9784204437 7.9479406960 W 0.0000000000 0.0000000000 -0.0083335968 -0.0221023252 -0.0301838298 +atom 4.2591377016 2.5749507179 7.7246914345 W 0.0000000000 0.0000000000 -0.0051325830 -0.0026495517 -0.0027412125 +atom 16.8882097651 9.8315234568 7.6678239745 W 0.0000000000 0.0000000000 -0.0144095068 0.0013080617 -0.0021574224 +atom 8.4036116469 9.6158933912 12.4237580301 W 0.0000000000 0.0000000000 -0.0031895761 0.0055362343 0.0101362443 +atom 4.2054886810 2.7243453662 12.2602876516 W 0.0000000000 0.0000000000 -0.0085225385 -0.0140415743 0.0167676289 +atom 12.9299875315 2.4786249563 12.3658675750 W 0.0000000000 0.0000000000 -0.0260722963 0.0073370586 0.0037913262 +atom 16.9389514979 9.8650066715 12.4305931546 W 0.0000000000 0.0000000000 -0.0192523418 -0.0008665985 0.0325982320 +atom 8.6056239337 12.1794868080 3.2689577639 Be 0.0000000000 0.0000000000 -0.0147761329 0.0007190217 0.0007921773 +atom 4.1125554952 4.8381475739 3.0713812754 Be 0.0000000000 0.0000000000 0.0173437525 0.0074848592 0.0102486145 +atom 10.6860128468 1.2821660059 3.3091184289 Be 0.0000000000 0.0000000000 -0.0093625501 -0.0021149251 -0.0054909582 +atom 10.5809568948 8.4333898754 3.5052919197 Be 0.0000000000 0.0000000000 -0.0000756070 0.0108530053 -0.0149633693 +atom 12.8834424717 4.7186045572 3.1443690171 Be 0.0000000000 0.0000000000 -0.0204376134 0.0116497879 0.0061013831 +atom 2.2822071331 1.3308556733 3.2606585283 Be 0.0000000000 0.0000000000 -0.0136378423 -0.0072277153 -0.0020899987 +atom 6.4332455439 8.5113825872 3.3115800469 Be 0.0000000000 0.0000000000 -0.0029660244 0.0059884396 -0.0075823383 +atom 14.6691377179 8.6216226613 3.3620442300 Be 0.0000000000 0.0000000000 0.0055399263 -0.0028148566 -0.0044236867 +atom 6.3813664779 1.3072066354 3.2675970530 Be 0.0000000000 0.0000000000 -0.0004893092 0.0009835920 0.0004422170 +atom 15.0056443926 1.1437250199 3.3832334347 Be 0.0000000000 0.0000000000 -0.0182103183 0.0074723908 -0.0133124038 +atom 16.7338557083 12.2856589956 3.4055704676 Be 0.0000000000 0.0000000000 0.0112695734 -0.0053264669 -0.0086503297 +atom 19.0196988905 8.6396841882 3.2196640007 Be 0.0000000000 0.0000000000 -0.0076801114 -0.0008524442 -0.0020999471 +atom 16.9052360743 5.0122742896 5.5200873094 W 0.0000000000 0.0000000000 -0.0028094115 -0.0071182900 0.0193496849 +atom 20.9681621680 12.2601874582 5.6791694099 W 0.0000000000 0.0000000000 0.0228205055 -0.0039351693 -0.0140220014 +atom 8.5760347182 4.9248928912 5.6524820413 W 0.0000000000 0.0000000000 -0.0251680939 -0.0006959295 -0.0084409336 +atom 12.6406471600 12.2987276789 5.6107072337 W 0.0000000000 0.0000000000 0.0030178924 -0.0050313000 0.0139765036 +atom 15.4120704311 10.1580002214 15.7613914320 H 0.0000000000 0.0000000000 0.0073046989 -0.0017830924 -0.0176986085 +energy -11.2464380369 +charge 0.0000000000 +end diff --git a/examples/nnp-fpssampling/input.nn b/examples/nnp-fpssampling/input.nn new file mode 100644 index 000000000..6ab4b7a9c --- /dev/null +++ b/examples/nnp-fpssampling/input.nn @@ -0,0 +1,657 @@ + +############################################################################### +# GENERAL NNP SETTINGS +############################################################################### +number_of_elements 3 # Number of elements. +elements Be W H # Specification of elements. + +#atom_energy W -0.3118 #Hartree (-8.485 eV) Free atom reference energy. +#atom_energy Be -0.1369 #Hartree (-3.727 eV) +# +cutoff_type 6 0.9 # Cutoff type and alpha from r_ci=alpha*r_c +#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 30 30 # Number of nodes in each hidden layer. +global_activation_short p p l # Activation function for each hidden layer and output layer. +#normalize_nodes # Normalize input of nodes. + +############################################################################### +# ADDITIONAL SETTINGS FOR TRAINING +############################################################################### +epochs 60 # Number of training epochs. +updater_type 1 # Weight update method (0 = Gradient Descent, 1 = Kalman filter). +parallel_mode 4 # Training parallelization used (0 = Serial, 1-4 = MSEKF implementations (4-fastest)). +update_strategy 0 # Update strategy (0 = Combined, 1 = Per-element). +selection_mode 2 # Update candidate selection mode (0 = Random, 1 = Sort, 2 = Threshold). +#memorize_symfunc_results # Keep symmetry function results in memory. +random_seed 5 +test_fraction 0.1 # Fraction of structures kept for testing. +use_short_forces # Use forces for training. +force_weight 5.0 # Weight of force updates relative to energy updates. +short_energy_fraction 1.000 # Fraction of energy updates per epoch. +short_force_fraction 0.020 # Fraction of force updates per epoch. +short_energy_error_threshold 1.00 # RMSE threshold for energy update candidates. +short_force_error_threshold 1.00 # RMSE threshold for force update candidates. +rmse_threshold_trials 3 # Maximum number of RMSE threshold trials. +#repeated_energy_update # After force update perform energy update for corresponding structure. +#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 25 3 # Write energy comparison. +write_trainforces 25 3 # Write force comparison. +write_weights_epoch 5 3 # Write weights. +write_neuronstats 25 3 # Write neuron statistics. +#write_trainlog # Write training log file. +#################### +# GRADIENT DESCENT # +#################### +gradient_type 0 # Gradient descent type (0 = Fixed step size). +gradient_eta 1.0E-4 # Gradient descent parameter eta (fixed step size). +############################ +# 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 0.10 # 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 0.3 # Standard Kalman filter parameter etamax (1.0+). +################################# +# KALMAN FILTER (FADING MEMORY) # +################################# +#kalman_type 1 # Kalman filter type (0 = Standard, 1 = Fading memory). +#kalman_epsilon 1.0E-1 # General Kalman filter parameter epsilon (sigmoidal: 0.01, linear: 0.001). +#kalman_q0 0.00 # 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 0.0E-6 # General Kalman filter parameter qmin (typ. 1.0E-6). +#kalman_lambda_short 0.96000 # Fading memory Kalman filter parameter lambda (forgetting factor 0.95-0.99). +#kalman_nue_short 0.99950 # Fading memory Kalman filter parameter nu (0.99-0.9995). + +############################################################################### +# SYMMETRY FUNCTIONS +############################################################################### + +# Radial symmetry function (type 2): +#symfunction_short 2 + +# Narrow Angular symmetry function (type 3): +#symfunction_short 3 + +# Wide Angular symmetry function (type 9): +#symfunction_short 9 + +# Generating radial symmetry function set: +# mode = shift +# alpha = 8.000E-01 +# r_min = 3.000E+00 +# r_cut = 1.300E+01 +# N = 10 +# grid = 3.0 3.82222222222 4.64444444444 5.46666666667 6.28888888889 7.11111111111 7.93333333333 8.75555555556 9.57777777778 10.4 +# Radial symmetry functions for element W +symfunction_short W 2 W 1.3 2.0 13.0 +symfunction_short W 2 W 1.0 3.0 13.0 +symfunction_short W 2 W 0.7 3.8 13.0 +symfunction_short W 2 W 0.7 4.6 13.0 +symfunction_short W 2 W 0.7 5.4 13.0 +symfunction_short W 2 W 0.7 6.2 13.0 +symfunction_short W 2 W 0.7 7.0 13.0 +symfunction_short W 2 W 0.7 8.5 13.0 +symfunction_short W 2 W 0.7 10.0 13.0 + +symfunction_short W 2 Be 1.3 2.0 13.0 +symfunction_short W 2 Be 1.0 3.0 13.0 +symfunction_short W 2 Be 0.7 3.8 13.0 +symfunction_short W 2 Be 0.7 4.6 13.0 +symfunction_short W 2 Be 0.7 5.4 13.0 +symfunction_short W 2 Be 0.7 6.2 13.0 +symfunction_short W 2 Be 0.7 7.0 13.0 +symfunction_short W 2 Be 0.7 8.5 13.0 +symfunction_short W 2 Be 0.7 10.0 13.0 + +symfunction_short W 2 H 1.3 2.0 13.0 +symfunction_short W 2 H 1.0 3.0 13.0 +symfunction_short W 2 H 0.7 3.8 13.0 +symfunction_short W 2 H 0.7 4.6 13.0 +symfunction_short W 2 H 0.7 5.4 13.0 +symfunction_short W 2 H 0.7 6.2 13.0 +symfunction_short W 2 H 0.7 7.0 13.0 +symfunction_short W 2 H 0.7 8.5 13.0 +symfunction_short W 2 H 0.7 10.0 13.0 + +# Radial symmetry functions for element Be +symfunction_short Be 2 W 1.3 2.0 13.0 +symfunction_short Be 2 W 1.0 3.0 13.0 +symfunction_short Be 2 W 0.7 3.8 13.0 +symfunction_short Be 2 W 0.7 4.6 13.0 +symfunction_short Be 2 W 0.7 5.4 13.0 +symfunction_short Be 2 W 0.7 6.2 13.0 +symfunction_short Be 2 W 0.7 7.0 13.0 +symfunction_short Be 2 W 0.7 8.5 13.0 +symfunction_short Be 2 W 0.7 10.0 13.0 + +symfunction_short Be 2 Be 1.3 2.0 13.0 +symfunction_short Be 2 Be 1.0 3.0 13.0 +symfunction_short Be 2 Be 0.7 3.8 13.0 +symfunction_short Be 2 Be 0.7 4.6 13.0 +symfunction_short Be 2 Be 0.7 5.4 13.0 +symfunction_short Be 2 Be 0.7 6.2 13.0 +symfunction_short Be 2 Be 0.7 7.0 13.0 +symfunction_short Be 2 Be 0.7 8.5 13.0 +symfunction_short Be 2 Be 0.7 10.0 13.0 + +symfunction_short Be 2 H 1.3 2.0 13.0 +symfunction_short Be 2 H 1.0 3.0 13.0 +symfunction_short Be 2 H 0.7 3.8 13.0 +symfunction_short Be 2 H 0.7 4.6 13.0 +symfunction_short Be 2 H 0.7 5.4 13.0 +symfunction_short Be 2 H 0.7 6.2 13.0 +symfunction_short Be 2 H 0.7 7.0 13.0 +symfunction_short Be 2 H 0.7 8.5 13.0 +symfunction_short Be 2 H 0.7 10.0 13.0 + +# Radial symmetry functions for element H +symfunction_short H 2 W 1.3 2.0 13.0 +symfunction_short H 2 W 1.0 3.0 13.0 +symfunction_short H 2 W 0.7 3.8 13.0 +symfunction_short H 2 W 0.7 4.6 13.0 +symfunction_short H 2 W 0.7 5.4 13.0 +symfunction_short H 2 W 0.7 6.2 13.0 +symfunction_short H 2 W 0.7 7.0 13.0 +symfunction_short H 2 W 0.7 8.5 13.0 +symfunction_short H 2 W 0.7 10.0 13.0 + +symfunction_short H 2 Be 1.3 2.0 13.0 +symfunction_short H 2 Be 1.0 3.0 13.0 +symfunction_short H 2 Be 0.7 3.8 13.0 +symfunction_short H 2 Be 0.7 4.6 13.0 +symfunction_short H 2 Be 0.7 5.4 13.0 +symfunction_short H 2 Be 0.7 6.2 13.0 +symfunction_short H 2 Be 0.7 7.0 13.0 +symfunction_short H 2 Be 0.7 8.5 13.0 +symfunction_short H 2 Be 0.7 10.0 13.0 + +# Generating narrow angular symmetry function set: +# mode = shift +# alpha = 8.000E-01 +# r_min = 3.000E+00 +# r_cut = 1.300E+01 +# N = 6 +# grid for rshift = 3.0 4.5 6.0 7.5 9.00 10.5 +# zetas = 1.0 4.0 9.0 +# Narrow angular symmetry functions for element W +# 3 <> +symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 W W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short W 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short W 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short W 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 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+symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short Be 3 Be H 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 W W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 W W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be W 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be W 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + +symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 3.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 4.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 6.000E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 1.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 4.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 -1 9.000E+00 1.300E+01 7.500E+00 +symfunction_short H 3 Be Be 2.283E-01 1 9.000E+00 1.300E+01 7.500E+00 + + + +# Generating wide angular symmetry function set: +# mode = shift +# alpha = 8.000E-01 +# r_min = 3.000E+00 +# r_cut = 1.300E+01 +# N = 10 +# grid = 3.0 4.0 5.0 6.0 7.0 8.0 9.0 +# zetas = 1.0 6.0 +# 9 <> +# Wide angular symmetry functions for element W +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 W W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 W W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short W 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 W W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 W W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be W 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be W 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 3.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 4.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 5.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 6.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 1.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 -1 6.000E+00 1.300E+01 7.000E+00 +symfunction_short Be 9 Be Be 7.000E-01 1 6.000E+00 1.300E+01 7.000E+00 + + + + diff --git a/examples/nnp-fpssampling/output_ref b/examples/nnp-fpssampling/output_ref new file mode 100644 index 000000000..678b465ec --- /dev/null +++ b/examples/nnp-fpssampling/output_ref @@ -0,0 +1,1915 @@ +memory saving mode true (cpu expensive) + +*** SETUP: MPI **************************************************************** + +Number of processors: 1 +Process 1 of 1 (rank 0): login +******************************************************************************* + +******************************************************************************* + + NNP LIBRARY v2.0.0 + ------------------ + +Git branch : +Git revision: () + +Number of OpenMP threads: 56 +******************************************************************************* + +*** SETUP: SETTINGS FILE ****************************************************** + +Settings file name: input.nn +Read 657 lines. +Found 544 lines with keywords. +******************************************************************************* + +*** SETUP: NORMALIZATION ****************************************************** + +Data set normalization is not used. +******************************************************************************* + +*** SETUP: ELEMENT MAP ******************************************************** + +Number of element strings found: 3 +Element 0: H ( 1) +Element 1: Be ( 4) +Element 2: W ( 74) +******************************************************************************* + +*** SETUP: ELEMENTS *********************************************************** + +Number of elements is consistent: 3 +Atomic energy offsets per element: +Element 0: 0.00000000E+00 +Element 1: 0.00000000E+00 +Element 2: 0.00000000E+00 +Energy offsets are automatically subtracted from reference energies. +******************************************************************************* + +*** SETUP: CUTOFF FUNCTIONS *************************************************** + +Parameter alpha for inner cutoff: 0.900000 +Inner cutoff = Symmetry function cutoff * alpha +Equal cutoff function type for all symmetry functions: +CutoffFunction::CT_POLY2 (6) +x := (r - rc * alpha) / (rc - rc * alpha) +f(x) = ((15 - 6x)x - 10)x^3 + 1 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTIONS ************************************************* + +Abbreviations: +-------------- +ind .... Symmetry function index. +ec ..... Central atom element. +ty ..... Symmetry function type. +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs ..... Shift distance of Gaussian. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius. +ct ..... Cutoff type. +ca ..... Cutoff alpha. +ln ..... Line number in settings file. + +Short range atomic symmetry functions element H : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln +------------------------------------------------------------------------------- + 1 H 2 Be 7.000E-01 3.800E+00 1.300E+01 6 0.90 173 + 2 H 2 W 7.000E-01 3.800E+00 1.300E+01 6 0.90 163 + 3 H 2 Be 7.000E-01 4.600E+00 1.300E+01 6 0.90 174 + 4 H 2 W 7.000E-01 4.600E+00 1.300E+01 6 0.90 164 + 5 H 2 Be 7.000E-01 5.400E+00 1.300E+01 6 0.90 175 + 6 H 2 W 7.000E-01 5.400E+00 1.300E+01 6 0.90 165 + 7 H 2 Be 7.000E-01 6.200E+00 1.300E+01 6 0.90 176 + 8 H 2 W 7.000E-01 6.200E+00 1.300E+01 6 0.90 166 + 9 H 2 Be 7.000E-01 7.000E+00 1.300E+01 6 0.90 177 + 10 H 2 W 7.000E-01 7.000E+00 1.300E+01 6 0.90 167 + 11 H 2 Be 7.000E-01 8.500E+00 1.300E+01 6 0.90 178 + 12 H 2 W 7.000E-01 8.500E+00 1.300E+01 6 0.90 168 + 13 H 2 Be 7.000E-01 1.000E+01 1.300E+01 6 0.90 179 + 14 H 2 W 7.000E-01 1.000E+01 1.300E+01 6 0.90 169 + 15 H 2 Be 1.000E+00 3.000E+00 1.300E+01 6 0.90 172 + 16 H 2 W 1.000E+00 3.000E+00 1.300E+01 6 0.90 162 + 17 H 2 Be 1.300E+00 2.000E+00 1.300E+01 6 0.90 171 + 18 H 2 W 1.300E+00 2.000E+00 1.300E+01 6 0.90 161 + 19 H 3 Be Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 492 + 20 H 3 Be W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 467 + 21 H 3 W W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 442 + 22 H 3 Be Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 493 + 23 H 3 Be W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 468 + 24 H 3 W W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 443 + 25 H 3 Be Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 494 + 26 H 3 Be W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 469 + 27 H 3 W W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 444 + 28 H 3 Be Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 495 + 29 H 3 Be W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 470 + 30 H 3 W W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 445 + 31 H 3 Be Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 496 + 32 H 3 Be W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 471 + 33 H 3 W W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 446 + 34 H 3 Be Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 497 + 35 H 3 Be W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 472 + 36 H 3 W W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 447 + 37 H 3 Be Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 498 + 38 H 3 Be W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 473 + 39 H 3 W W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 448 + 40 H 3 Be Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 499 + 41 H 3 Be W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 474 + 42 H 3 W W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 449 + 43 H 3 Be Be 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 500 + 44 H 3 Be W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 475 + 45 H 3 W W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 450 + 46 H 3 Be Be 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 501 + 47 H 3 Be W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 476 + 48 H 3 W W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 451 + 49 H 3 Be Be 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 502 + 50 H 3 Be W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 477 + 51 H 3 W W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 452 + 52 H 3 Be Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 503 + 53 H 3 Be W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 478 + 54 H 3 W W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 453 + 55 H 3 Be Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 504 + 56 H 3 Be W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 479 + 57 H 3 W W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 454 + 58 H 3 Be Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 505 + 59 H 3 Be W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 480 + 60 H 3 W W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 455 + 61 H 3 Be Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 506 + 62 H 3 Be W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 481 + 63 H 3 W W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 456 + 64 H 3 Be Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 507 + 65 H 3 Be W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 482 + 66 H 3 W W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 457 + 67 H 3 Be Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 508 + 68 H 3 Be W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 483 + 69 H 3 W W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 458 + 70 H 3 Be Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 509 + 71 H 3 Be W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 484 + 72 H 3 W W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 459 + 73 H 3 Be Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 510 + 74 H 3 Be W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 485 + 75 H 3 W W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 460 + 76 H 3 Be Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 511 + 77 H 3 Be W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 486 + 78 H 3 W W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 461 + 79 H 3 Be Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 512 + 80 H 3 Be W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 487 + 81 H 3 W W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 462 + 82 H 3 Be Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 513 + 83 H 3 Be W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 488 + 84 H 3 W W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 463 + 85 H 3 Be Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 514 + 86 H 3 Be W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 489 + 87 H 3 W W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 464 + 88 H 3 Be Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 515 + 89 H 3 Be W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 490 + 90 H 3 W W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 465 +------------------------------------------------------------------------------- +Short range atomic symmetry functions element Be : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln +------------------------------------------------------------------------------- + 1 Be 2 H 7.000E-01 3.800E+00 1.300E+01 6 0.90 152 + 2 Be 2 Be 7.000E-01 3.800E+00 1.300E+01 6 0.90 142 + 3 Be 2 W 7.000E-01 3.800E+00 1.300E+01 6 0.90 132 + 4 Be 2 H 7.000E-01 4.600E+00 1.300E+01 6 0.90 153 + 5 Be 2 Be 7.000E-01 4.600E+00 1.300E+01 6 0.90 143 + 6 Be 2 W 7.000E-01 4.600E+00 1.300E+01 6 0.90 133 + 7 Be 2 H 7.000E-01 5.400E+00 1.300E+01 6 0.90 154 + 8 Be 2 Be 7.000E-01 5.400E+00 1.300E+01 6 0.90 144 + 9 Be 2 W 7.000E-01 5.400E+00 1.300E+01 6 0.90 134 + 10 Be 2 H 7.000E-01 6.200E+00 1.300E+01 6 0.90 155 + 11 Be 2 Be 7.000E-01 6.200E+00 1.300E+01 6 0.90 145 + 12 Be 2 W 7.000E-01 6.200E+00 1.300E+01 6 0.90 135 + 13 Be 2 H 7.000E-01 7.000E+00 1.300E+01 6 0.90 156 + 14 Be 2 Be 7.000E-01 7.000E+00 1.300E+01 6 0.90 146 + 15 Be 2 W 7.000E-01 7.000E+00 1.300E+01 6 0.90 136 + 16 Be 2 H 7.000E-01 8.500E+00 1.300E+01 6 0.90 157 + 17 Be 2 Be 7.000E-01 8.500E+00 1.300E+01 6 0.90 147 + 18 Be 2 W 7.000E-01 8.500E+00 1.300E+01 6 0.90 137 + 19 Be 2 H 7.000E-01 1.000E+01 1.300E+01 6 0.90 158 + 20 Be 2 Be 7.000E-01 1.000E+01 1.300E+01 6 0.90 148 + 21 Be 2 W 7.000E-01 1.000E+01 1.300E+01 6 0.90 138 + 22 Be 2 H 1.000E+00 3.000E+00 1.300E+01 6 0.90 151 + 23 Be 2 Be 1.000E+00 3.000E+00 1.300E+01 6 0.90 141 + 24 Be 2 W 1.000E+00 3.000E+00 1.300E+01 6 0.90 131 + 25 Be 2 H 1.300E+00 2.000E+00 1.300E+01 6 0.90 150 + 26 Be 2 Be 1.300E+00 2.000E+00 1.300E+01 6 0.90 140 + 27 Be 2 W 1.300E+00 2.000E+00 1.300E+01 6 0.90 130 + 28 Be 3 H Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 417 + 29 Be 3 H W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 392 + 30 Be 3 Be Be 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 316 + 31 Be 3 Be W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 291 + 32 Be 3 W W 2.283E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 266 + 33 Be 3 H Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 418 + 34 Be 3 H W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 393 + 35 Be 3 Be Be 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 317 + 36 Be 3 Be W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 292 + 37 Be 3 W W 2.283E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 267 + 38 Be 3 H Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 419 + 39 Be 3 H W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 394 + 40 Be 3 Be Be 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 318 + 41 Be 3 Be W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 293 + 42 Be 3 W W 2.283E-01 3.000E+00 -1 4.0 1.300E+01 6 0.90 268 + 43 Be 3 H Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 420 + 44 Be 3 H W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 395 + 45 Be 3 Be Be 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 319 + 46 Be 3 Be W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 294 + 47 Be 3 W W 2.283E-01 3.000E+00 1 4.0 1.300E+01 6 0.90 269 + 48 Be 3 H Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 421 + 49 Be 3 H W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 396 + 50 Be 3 Be Be 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 320 + 51 Be 3 Be W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 295 + 52 Be 3 W W 2.283E-01 3.000E+00 -1 9.0 1.300E+01 6 0.90 270 + 53 Be 3 H Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 422 + 54 Be 3 H W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 397 + 55 Be 3 Be Be 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 321 + 56 Be 3 Be W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 296 + 57 Be 3 W W 2.283E-01 3.000E+00 1 9.0 1.300E+01 6 0.90 271 + 58 Be 3 H Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 423 + 59 Be 3 H W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 398 + 60 Be 3 Be Be 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 322 + 61 Be 3 Be W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 297 + 62 Be 3 W W 2.283E-01 4.500E+00 -1 1.0 1.300E+01 6 0.90 272 + 63 Be 3 H Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 424 + 64 Be 3 H W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 399 + 65 Be 3 Be Be 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 323 + 66 Be 3 Be W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 298 + 67 Be 3 W W 2.283E-01 4.500E+00 1 1.0 1.300E+01 6 0.90 273 + 68 Be 3 H Be 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 425 + 69 Be 3 H W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 400 + 70 Be 3 Be Be 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 324 + 71 Be 3 Be W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 299 + 72 Be 3 W W 2.283E-01 4.500E+00 -1 4.0 1.300E+01 6 0.90 274 + 73 Be 3 H Be 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 426 + 74 Be 3 H W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 401 + 75 Be 3 Be Be 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 325 + 76 Be 3 Be W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 300 + 77 Be 3 W W 2.283E-01 4.500E+00 1 4.0 1.300E+01 6 0.90 275 + 78 Be 3 H Be 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 427 + 79 Be 3 H W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 402 + 80 Be 3 Be Be 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 326 + 81 Be 3 Be W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 301 + 82 Be 3 W W 2.283E-01 4.500E+00 -1 9.0 1.300E+01 6 0.90 276 + 83 Be 3 H Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 428 + 84 Be 3 H W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 403 + 85 Be 3 Be Be 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 327 + 86 Be 3 Be W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 302 + 87 Be 3 W W 2.283E-01 4.500E+00 1 9.0 1.300E+01 6 0.90 277 + 88 Be 3 H Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 429 + 89 Be 3 H W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 404 + 90 Be 3 Be Be 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 328 + 91 Be 3 Be W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 303 + 92 Be 3 W W 2.283E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 278 + 93 Be 3 H Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 430 + 94 Be 3 H W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 405 + 95 Be 3 Be Be 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 329 + 96 Be 3 Be W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 304 + 97 Be 3 W W 2.283E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 279 + 98 Be 3 H Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 431 + 99 Be 3 H W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 406 + 100 Be 3 Be Be 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 330 + 101 Be 3 Be W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 305 + 102 Be 3 W W 2.283E-01 6.000E+00 -1 4.0 1.300E+01 6 0.90 280 + 103 Be 3 H Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 432 + 104 Be 3 H W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 407 + 105 Be 3 Be Be 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 331 + 106 Be 3 Be W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 306 + 107 Be 3 W W 2.283E-01 6.000E+00 1 4.0 1.300E+01 6 0.90 281 + 108 Be 3 H Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 433 + 109 Be 3 H W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 408 + 110 Be 3 Be Be 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 332 + 111 Be 3 Be W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 307 + 112 Be 3 W W 2.283E-01 6.000E+00 -1 9.0 1.300E+01 6 0.90 282 + 113 Be 3 H Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 434 + 114 Be 3 H W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 409 + 115 Be 3 Be Be 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 333 + 116 Be 3 Be W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 308 + 117 Be 3 W W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 283 + 118 Be 3 H Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 435 + 119 Be 3 H W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 410 + 120 Be 3 Be Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 334 + 121 Be 3 Be W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 309 + 122 Be 3 W W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 284 + 123 Be 3 H Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 436 + 124 Be 3 H W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 411 + 125 Be 3 Be Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 335 + 126 Be 3 Be W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 310 + 127 Be 3 W W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 285 + 128 Be 3 H Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 437 + 129 Be 3 H W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 412 + 130 Be 3 Be Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 336 + 131 Be 3 Be W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 311 + 132 Be 3 W W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 286 + 133 Be 3 H Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 438 + 134 Be 3 H W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 413 + 135 Be 3 Be Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 337 + 136 Be 3 Be W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 312 + 137 Be 3 W W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 287 + 138 Be 3 H Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 439 + 139 Be 3 H W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 414 + 140 Be 3 Be Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 338 + 141 Be 3 Be W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 313 + 142 Be 3 W W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 288 + 143 Be 3 H Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 440 + 144 Be 3 H W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 415 + 145 Be 3 Be Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 339 + 146 Be 3 Be W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 314 + 147 Be 3 W W 2.283E-01 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6.0 1.300E+01 6 0.90 628 + 195 Be 9 W W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 607 + 196 Be 9 Be Be 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 650 + 197 Be 9 Be W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 629 + 198 Be 9 W W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 608 + 199 Be 9 Be Be 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 651 + 200 Be 9 Be W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 630 + 201 Be 9 W W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 609 + 202 Be 9 Be Be 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 652 + 203 Be 9 Be W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 631 + 204 Be 9 W W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 610 + 205 Be 9 Be Be 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 653 + 206 Be 9 Be W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 632 + 207 Be 9 W W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 611 +------------------------------------------------------------------------------- +Short range atomic symmetry functions element W : 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6.000E+00 1 9.0 1.300E+01 6 0.90 258 + 116 W 3 Be W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 233 + 117 W 3 W W 2.283E-01 6.000E+00 1 9.0 1.300E+01 6 0.90 208 + 118 W 3 H Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 385 + 119 W 3 H W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 360 + 120 W 3 Be Be 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 259 + 121 W 3 Be W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 234 + 122 W 3 W W 2.283E-01 7.500E+00 -1 1.0 1.300E+01 6 0.90 209 + 123 W 3 H Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 386 + 124 W 3 H W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 361 + 125 W 3 Be Be 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 260 + 126 W 3 Be W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 235 + 127 W 3 W W 2.283E-01 7.500E+00 1 1.0 1.300E+01 6 0.90 210 + 128 W 3 H Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 387 + 129 W 3 H W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 362 + 130 W 3 Be Be 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 261 + 131 W 3 Be W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 236 + 132 W 3 W W 2.283E-01 7.500E+00 -1 4.0 1.300E+01 6 0.90 211 + 133 W 3 H Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 388 + 134 W 3 H W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 363 + 135 W 3 Be Be 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 262 + 136 W 3 Be W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 237 + 137 W 3 W W 2.283E-01 7.500E+00 1 4.0 1.300E+01 6 0.90 212 + 138 W 3 H Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 389 + 139 W 3 H W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 364 + 140 W 3 Be Be 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 263 + 141 W 3 Be W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 238 + 142 W 3 W W 2.283E-01 7.500E+00 -1 9.0 1.300E+01 6 0.90 213 + 143 W 3 H Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 390 + 144 W 3 H W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 365 + 145 W 3 Be Be 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 264 + 146 W 3 Be W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 239 + 147 W 3 W W 2.283E-01 7.500E+00 1 9.0 1.300E+01 6 0.90 214 + 148 W 9 Be Be 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 571 + 149 W 9 Be W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 550 + 150 W 9 W W 7.000E-01 3.000E+00 -1 1.0 1.300E+01 6 0.90 529 + 151 W 9 Be Be 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 572 + 152 W 9 Be W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 551 + 153 W 9 W W 7.000E-01 3.000E+00 1 1.0 1.300E+01 6 0.90 530 + 154 W 9 Be Be 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 573 + 155 W 9 Be W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 552 + 156 W 9 W W 7.000E-01 3.000E+00 -1 6.0 1.300E+01 6 0.90 531 + 157 W 9 Be Be 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 574 + 158 W 9 Be W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 553 + 159 W 9 W W 7.000E-01 3.000E+00 1 6.0 1.300E+01 6 0.90 532 + 160 W 9 Be Be 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 575 + 161 W 9 Be W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 554 + 162 W 9 W W 7.000E-01 4.000E+00 -1 1.0 1.300E+01 6 0.90 533 + 163 W 9 Be Be 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 576 + 164 W 9 Be W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 555 + 165 W 9 W W 7.000E-01 4.000E+00 1 1.0 1.300E+01 6 0.90 534 + 166 W 9 Be Be 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 577 + 167 W 9 Be W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 556 + 168 W 9 W W 7.000E-01 4.000E+00 -1 6.0 1.300E+01 6 0.90 535 + 169 W 9 Be Be 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 578 + 170 W 9 Be W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 557 + 171 W 9 W W 7.000E-01 4.000E+00 1 6.0 1.300E+01 6 0.90 536 + 172 W 9 Be Be 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 579 + 173 W 9 Be W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 558 + 174 W 9 W W 7.000E-01 5.000E+00 -1 1.0 1.300E+01 6 0.90 537 + 175 W 9 Be Be 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 580 + 176 W 9 Be W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 559 + 177 W 9 W W 7.000E-01 5.000E+00 1 1.0 1.300E+01 6 0.90 538 + 178 W 9 Be Be 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 581 + 179 W 9 Be W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 560 + 180 W 9 W W 7.000E-01 5.000E+00 -1 6.0 1.300E+01 6 0.90 539 + 181 W 9 Be Be 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 582 + 182 W 9 Be W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 561 + 183 W 9 W W 7.000E-01 5.000E+00 1 6.0 1.300E+01 6 0.90 540 + 184 W 9 Be Be 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 583 + 185 W 9 Be W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 562 + 186 W 9 W W 7.000E-01 6.000E+00 -1 1.0 1.300E+01 6 0.90 541 + 187 W 9 Be Be 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 584 + 188 W 9 Be W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 563 + 189 W 9 W W 7.000E-01 6.000E+00 1 1.0 1.300E+01 6 0.90 542 + 190 W 9 Be Be 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 585 + 191 W 9 Be W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 564 + 192 W 9 W W 7.000E-01 6.000E+00 -1 6.0 1.300E+01 6 0.90 543 + 193 W 9 Be Be 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 586 + 194 W 9 Be W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 565 + 195 W 9 W W 7.000E-01 6.000E+00 1 6.0 1.300E+01 6 0.90 544 + 196 W 9 Be Be 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 587 + 197 W 9 Be W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 566 + 198 W 9 W W 7.000E-01 7.000E+00 -1 1.0 1.300E+01 6 0.90 545 + 199 W 9 Be Be 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 588 + 200 W 9 Be W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 567 + 201 W 9 W W 7.000E-01 7.000E+00 1 1.0 1.300E+01 6 0.90 546 + 202 W 9 Be Be 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 589 + 203 W 9 Be W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 568 + 204 W 9 W W 7.000E-01 7.000E+00 -1 6.0 1.300E+01 6 0.90 547 + 205 W 9 Be Be 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 590 + 206 W 9 Be W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 569 + 207 W 9 W W 7.000E-01 7.000E+00 1 6.0 1.300E+01 6 0.90 548 +------------------------------------------------------------------------------- +Minimum cutoff radius for element H: 13.000000 +Minimum cutoff radius for element Be: 13.000000 +Minimum cutoff radius for element W: 13.000000 +Maximum cutoff radius (global) : 13.000000 +******************************************************************************* + +*** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* + +Abbreviations: +-------------- +ind .... Symmetry function group index. +ec ..... Central atom element. +ty ..... Symmetry function type. +e1 ..... Neighbor 1 element. +e2 ..... Neighbor 2 element. +eta .... Gaussian width eta. +rs ..... Shift distance of Gaussian. +la ..... Angle prefactor lambda. +zeta ... Angle term exponent zeta. +rc ..... Cutoff radius. +ct ..... Cutoff type. +ca ..... Cutoff alpha. +ln ..... Line number in settings file. +mi ..... Member index. +sfi .... Symmetry function index. +e ...... Recalculate exponential term. + +Short range atomic symmetry function groups element H : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e +------------------------------------------------------------------------------- + 1 H 2 Be * * 1.300E+01 6 0.90 * * * + - - - - 7.000E-01 3.800E+00 - - - 172 1 1 + - - - - 7.000E-01 4.600E+00 - - - 173 2 3 + - - - - 7.000E-01 5.400E+00 - - - 174 3 5 + - - - - 7.000E-01 6.200E+00 - - - 175 4 7 + - - - - 7.000E-01 7.000E+00 - - - 176 5 9 + - - - - 7.000E-01 8.500E+00 - - - 177 6 11 + - - - - 7.000E-01 1.000E+01 - - - 178 7 13 + - - - - 1.000E+00 3.000E+00 - - - 171 8 15 + - - - - 1.300E+00 2.000E+00 - - - 170 9 17 + 2 H 2 W * * 1.300E+01 6 0.90 * * * + - - - - 7.000E-01 3.800E+00 - - - 162 1 2 + - - - - 7.000E-01 4.600E+00 - - - 163 2 4 + - - - - 7.000E-01 5.400E+00 - - - 164 3 6 + - - - - 7.000E-01 6.200E+00 - - - 165 4 8 + - - - - 7.000E-01 7.000E+00 - - - 166 5 10 + - - - - 7.000E-01 8.500E+00 - - - 167 6 12 + - - - - 7.000E-01 1.000E+01 - - - 168 7 14 + - - - - 1.000E+00 3.000E+00 - - - 161 8 16 + - - - - 1.300E+00 2.000E+00 - - - 160 9 18 + 3 H 3 Be Be * * * * 1.300E+01 6 0.90 * * * * + - - - - - 2.283E-01 3.000E+00 -1 1.0 - - - 491 1 19 1 + - - - - - 2.283E-01 3.000E+00 1 1.0 - - - 492 2 22 0 + - - - - - 2.283E-01 3.000E+00 -1 4.0 - - - 493 3 25 0 + - - - - - 2.283E-01 3.000E+00 1 4.0 - - - 494 4 28 0 + - - - - - 2.283E-01 3.000E+00 -1 9.0 - - - 495 5 31 0 + - - - - - 2.283E-01 3.000E+00 1 9.0 - - - 496 6 34 0 + - - - - - 2.283E-01 4.500E+00 -1 1.0 - - - 497 7 37 1 + - - - - - 2.283E-01 4.500E+00 1 1.0 - - - 498 8 40 0 + - - - - - 2.283E-01 4.500E+00 -1 4.0 - - - 499 9 43 0 + - - - - - 2.283E-01 4.500E+00 1 4.0 - - - 500 10 46 0 + - - - - - 2.283E-01 4.500E+00 -1 9.0 - - - 501 11 49 0 + - - - - - 2.283E-01 4.500E+00 1 9.0 - - - 502 12 52 0 + - - - - - 2.283E-01 6.000E+00 -1 1.0 - - - 503 13 55 1 + - - - - - 2.283E-01 6.000E+00 1 1.0 - - - 504 14 58 0 + - - - - - 2.283E-01 6.000E+00 -1 4.0 - - - 505 15 61 0 + - - - - - 2.283E-01 6.000E+00 1 4.0 - - - 506 16 64 0 + - - - - - 2.283E-01 6.000E+00 -1 9.0 - - - 507 17 67 0 + - - - - - 2.283E-01 6.000E+00 1 9.0 - - - 508 18 70 0 + - - - - - 2.283E-01 7.500E+00 -1 1.0 - - - 509 19 73 1 + - - - - - 2.283E-01 7.500E+00 1 1.0 - - - 510 20 76 0 + - - - - - 2.283E-01 7.500E+00 -1 4.0 - - - 511 21 79 0 + - - - - - 2.283E-01 7.500E+00 1 4.0 - - - 512 22 82 0 + - - - - - 2.283E-01 7.500E+00 -1 9.0 - - - 513 23 85 0 + - - - - - 2.283E-01 7.500E+00 1 9.0 - - - 514 24 88 0 + 4 H 3 Be W * * * * 1.300E+01 6 0.90 * * * * + - - - - - 2.283E-01 3.000E+00 -1 1.0 - - - 466 1 20 1 + - - - - - 2.283E-01 3.000E+00 1 1.0 - - - 467 2 23 0 + - - - - - 2.283E-01 3.000E+00 -1 4.0 - - - 468 3 26 0 + - - - - - 2.283E-01 3.000E+00 1 4.0 - - - 469 4 29 0 + - - - - - 2.283E-01 3.000E+00 -1 9.0 - - - 470 5 32 0 + - - - - - 2.283E-01 3.000E+00 1 9.0 - - - 471 6 35 0 + - - - - - 2.283E-01 4.500E+00 -1 1.0 - - - 472 7 38 1 + - - - - - 2.283E-01 4.500E+00 1 1.0 - - - 473 8 41 0 + - - - - - 2.283E-01 4.500E+00 -1 4.0 - - - 474 9 44 0 + - - - - - 2.283E-01 4.500E+00 1 4.0 - - - 475 10 47 0 + - - - - - 2.283E-01 4.500E+00 -1 9.0 - - - 476 11 50 0 + - - - - - 2.283E-01 4.500E+00 1 9.0 - - - 477 12 53 0 + - - - - - 2.283E-01 6.000E+00 -1 1.0 - - - 478 13 56 1 + - - - - - 2.283E-01 6.000E+00 1 1.0 - - - 479 14 59 0 + - - - - - 2.283E-01 6.000E+00 -1 4.0 - - - 480 15 62 0 + - - - - - 2.283E-01 6.000E+00 1 4.0 - - - 481 16 65 0 + - - - - - 2.283E-01 6.000E+00 -1 9.0 - - - 482 17 68 0 + - - - - - 2.283E-01 6.000E+00 1 9.0 - - - 483 18 71 0 + - - - - - 2.283E-01 7.500E+00 -1 1.0 - - - 484 19 74 1 + - - - - - 2.283E-01 7.500E+00 1 1.0 - - - 485 20 77 0 + - - - - - 2.283E-01 7.500E+00 -1 4.0 - - - 486 21 80 0 + - - - - - 2.283E-01 7.500E+00 1 4.0 - - - 487 22 83 0 + - - - - - 2.283E-01 7.500E+00 -1 9.0 - - - 488 23 86 0 + - - - - - 2.283E-01 7.500E+00 1 9.0 - - - 489 24 89 0 + 5 H 3 W W * * * * 1.300E+01 6 0.90 * * * * + - - - - - 2.283E-01 3.000E+00 -1 1.0 - - - 441 1 21 1 + - - - - - 2.283E-01 3.000E+00 1 1.0 - - - 442 2 24 0 + - - - - - 2.283E-01 3.000E+00 -1 4.0 - - - 443 3 27 0 + - - - - - 2.283E-01 3.000E+00 1 4.0 - - - 444 4 30 0 + - - - - - 2.283E-01 3.000E+00 -1 9.0 - - - 445 5 33 0 + - - - - - 2.283E-01 3.000E+00 1 9.0 - - - 446 6 36 0 + - - - - - 2.283E-01 4.500E+00 -1 1.0 - - - 447 7 39 1 + - - - - - 2.283E-01 4.500E+00 1 1.0 - - - 448 8 42 0 + - - - - - 2.283E-01 4.500E+00 -1 4.0 - - - 449 9 45 0 + - - - - - 2.283E-01 4.500E+00 1 4.0 - - - 450 10 48 0 + - - - - - 2.283E-01 4.500E+00 -1 9.0 - - - 451 11 51 0 + - - - - - 2.283E-01 4.500E+00 1 9.0 - - - 452 12 54 0 + - - - - - 2.283E-01 6.000E+00 -1 1.0 - - - 453 13 57 1 + - - - - - 2.283E-01 6.000E+00 1 1.0 - - - 454 14 60 0 + - - - - - 2.283E-01 6.000E+00 -1 4.0 - - - 455 15 63 0 + - - - - - 2.283E-01 6.000E+00 1 4.0 - - - 456 16 66 0 + - - - - - 2.283E-01 6.000E+00 -1 9.0 - - - 457 17 69 0 + - - - - - 2.283E-01 6.000E+00 1 9.0 - - - 458 18 72 0 + - - - - - 2.283E-01 7.500E+00 -1 1.0 - - - 459 19 75 1 + - - - - - 2.283E-01 7.500E+00 1 1.0 - - - 460 20 78 0 + - - - - - 2.283E-01 7.500E+00 -1 4.0 - - - 461 21 81 0 + - - - - - 2.283E-01 7.500E+00 1 4.0 - - - 462 22 84 0 + - - - - - 2.283E-01 7.500E+00 -1 9.0 - - - 463 23 87 0 + - - - - - 2.283E-01 7.500E+00 1 9.0 - - - 464 24 90 0 +------------------------------------------------------------------------------- +Short range atomic symmetry function groups element Be : +------------------------------------------------------------------------------- + ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e +------------------------------------------------------------------------------- + 1 Be 2 H * * 1.300E+01 6 0.90 * * * + - - - - 7.000E-01 3.800E+00 - - - 151 1 1 + - - - - 7.000E-01 4.600E+00 - - - 152 2 4 + - - - - 7.000E-01 5.400E+00 - - - 153 3 7 + - - - - 7.000E-01 6.200E+00 - - - 154 4 10 + - - - - 7.000E-01 7.000E+00 - - - 155 5 13 + - - - - 7.000E-01 8.500E+00 - - - 156 6 16 + - - - - 7.000E-01 1.000E+01 - - - 157 7 19 + - - - - 1.000E+00 3.000E+00 - - - 150 8 22 + - - - - 1.300E+00 2.000E+00 - - - 149 9 25 + 2 Be 2 Be * * 1.300E+01 6 0.90 * * * + - - - - 7.000E-01 3.800E+00 - - - 141 1 2 + - - - - 7.000E-01 4.600E+00 - - - 142 2 5 + - - - - 7.000E-01 5.400E+00 - - - 143 3 8 + - - - - 7.000E-01 6.200E+00 - - - 144 4 11 + - - - - 7.000E-01 7.000E+00 - - - 145 5 14 + - - - - 7.000E-01 8.500E+00 - - - 146 6 17 + - - - - 7.000E-01 1.000E+01 - - - 147 7 20 + - - - - 1.000E+00 3.000E+00 - - - 140 8 23 + - - - - 1.300E+00 2.000E+00 - - - 139 9 26 + 3 Be 2 W * * 1.300E+01 6 0.90 * * * + - - - - 7.000E-01 3.800E+00 - - - 131 1 3 + - - - - 7.000E-01 4.600E+00 - - - 132 2 6 + - - - - 7.000E-01 5.400E+00 - - - 133 3 9 + - - - - 7.000E-01 6.200E+00 - - - 134 4 12 + - - - - 7.000E-01 7.000E+00 - - - 135 5 15 + - - - - 7.000E-01 8.500E+00 - - - 136 6 18 + - - - - 7.000E-01 1.000E+01 - - - 137 7 21 + - - - - 1.000E+00 3.000E+00 - - - 130 8 24 + - 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+------------------------------------------------------------------------------- +******************************************************************************* + +*** SETUP: NEURAL NETWORKS **************************************************** + +Normalize neurons (all elements): 0 +------------------------------------------------------------------------------- +Atomic short range NN for element H : +Number of weights : 3630 +Number of biases : 61 +Number of connections: 3691 +Architecture 90 30 30 1 +------------------------------------------------------------------------------- + 1 G p p l + 2 G p p + 3 G p p + 4 G p p + 5 G p p + 6 G p p + 7 G p p + 8 G p p + 9 G p p + 10 G p p + 11 G p p + 12 G p p + 13 G p p + 14 G p p + 15 G p p + 16 G p p + 17 G p p + 18 G p p + 19 G p p + 20 G p p + 21 G p p + 22 G p p + 23 G p p + 24 G p p + 25 G p p + 26 G p p + 27 G p p + 28 G p p + 29 G p p + 30 G p p + 31 G + 32 G + 33 G + 34 G + 35 G + 36 G + 37 G + 38 G + 39 G + 40 G + 41 G + 42 G + 43 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+******************************************************************************* + +*** SETUP: RANDOM NUMBER GENERATOR ******************************************** + +Random number generator seed: 5 +Seed for rank 0: 5 +Seed for global RNG: 953453411 +******************************************************************************* + +*** STRUCTURE DISTRIBUTION **************************************************** + +Reading configurations from data file: input.data. +Total number of structures: 140 +Number of structures per processor: 140 +Distributed 140 structures, 0 bytes (0.00 MiB) transferred. +Number of local structures: 140 +******************************************************************************* + +*** CALCULATING SYMMETRY FUNCTIONS ******************************************** + +Check the log files of all (!) 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(stypes): 122 1 +Structure types (stypes): 123 1 +Structure types (stypes): 124 1 +Structure types (stypes): 125 1 +Structure types (stypes): 126 1 +Structure types (stypes): 127 1 +Structure types (stypes): 128 1 +Structure types (stypes): 129 1 +Structure types (stypes): 130 1 +Structure types (stypes): 131 1 +Structure types (stypes): 132 1 +Structure types (stypes): 133 1 +Structure types (stypes): 134 1 +Structure types (stypes): 135 1 +Structure types (stypes): 136 1 +Structure types (stypes): 137 1 +Structure types (stypes): 138 1 +Structure types (stypes): 139 1 +Structure type calculation finished +starting with symmetry function calculations. + step outer loop: 0 + step outer loop: 10 + step outer loop: 20 + step outer loop: 30 + step outer loop: 40 + step outer loop: 50 + step outer loop: 60 + step outer loop: 70 + step outer loop: 80 + step outer loop: 90 + step outer loop: 100 + step outer loop: 110 + step outer loop: 120 + step outer loop: 130 +number of configurations already chosen: 10 +number of configurations already chosen: 20 +number of configurations chosen in total: 20 + +chosen structures: 0 +chosen structures: 9 +chosen structures: 16 +chosen structures: 22 +chosen structures: 35 +chosen structures: 41 +chosen structures: 47 +chosen structures: 53 +chosen structures: 58 +chosen structures: 63 +chosen structures: 68 +chosen structures: 77 +chosen structures: 86 +chosen structures: 94 +chosen structures: 103 +chosen structures: 111 +chosen structures: 119 +chosen structures: 126 +chosen structures: 133 +chosen structures: 139 diff --git a/examples/nnp-fpssampling/readme b/examples/nnp-fpssampling/readme new file mode 100644 index 000000000..2d53394ea --- /dev/null +++ b/examples/nnp-fpssampling/readme @@ -0,0 +1,14 @@ +#Example of usage +#new training set size "20", memory intensive "0" +mpirun -np 1 nnp-fpssampling 20 0 > output + +#Example of usage +#new training set size "50", memory saving "1" +#mpirun -np 1 nnpf-fpssampling 50 1 > output + +#For very large trainingsets, memory saving is the only working route. It recalculates symmetry functions many times. The code may be optimized a lot in this mode. +#Note that there is no memory overload control and the program will just stop with an undefined error message in case of memory overload +#This application is not yet parallelized + + + diff --git a/src/application/nnp-fpssampling/main.cpp b/src/application/nnp-fpssampling/main.cpp new file mode 100644 index 000000000..eef8d140d --- /dev/null +++ b/src/application/nnp-fpssampling/main.cpp @@ -0,0 +1,340 @@ +// n2p2 - A neural network potential package +// Copyright (C) 2018 Andreas Singraber (University of Vienna) +// +// This program is free software: you can redistribute it and/or modify +// it under the terms of the GNU General Public License as published by +// the Free Software Foundation, either version 3 of the License, or +// (at your option) any later version. +// +// This program is distributed in the hope that it will be useful, +// but WITHOUT ANY WARRANTY; without even the implied warranty of +// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +// GNU General Public License for more details. +// +// You should have received a copy of the GNU General Public License +// along with this program. If not, see . + +#include "Dataset.h" +#include "mpi-extra.h" +#include "utility.h" +#include +#include +#include +#include +#include +#include + +using namespace std; +using namespace nnp; + +//define DEBUG + + +int main(int argc, char* argv[]) +{ + bool useForces = false; + int numProcs = 0; + int myRank = 0; + long memory = 0; + size_t count = 0; + vector< int > stypes; + vector< bool > statflag; + vector< vector < double> > Gij; + int nconf; + ofstream myLog; + + if (argc != 3) + { + cout << "USAGE: " << argv[0] << " \n" + << " ... Number of configuration to keep\n" + << " ... 1 for memory saving (cpu expensive),\n" + << " ... 0 for memory intensive (faster runtime).\n" + << " Execute in directory with these NNP files present:\n" + << " - input.data (structure file)\n" + << " - input.nn (NNP settings)\n" + << "SERIAL mode only, no mpirun\n"; + return 1; + } + + size_t numConfig = (size_t)atoi(argv[1]); + bool memflag= (bool)atoi(argv[2]); + if (memflag == true){ + cout << "memory saving mode true (cpu expensive)\n"; + } + + MPI_Init(&argc, &argv); + MPI_Comm_size(MPI_COMM_WORLD, &numProcs); + MPI_Comm_rank(MPI_COMM_WORLD, &myRank); + + Dataset dataset; + myLog.open(strpr("nnp-fpssampling.log.%04d", myRank).c_str()); + if (myRank != 0) + { + cout << "Use this application only in serial mode!"; + return 1; + } + dataset.log.registerStreamPointer(&myLog); + dataset.setupMPI(); + dataset.initialize(); + dataset.loadSettingsFile(); + dataset.setupGeneric(); + dataset.setupSymmetryFunctionScalingNone(); + dataset.setupSymmetryFunctionStatistics(true, false, false, false); + dataset.setupRandomNumberGenerator(); + dataset.distributeStructures(true); + if (dataset.useNormalization()) dataset.toNormalizedUnits(); + + dataset.log << "\n"; + dataset.log << "*** CALCULATING SYMMETRY FUNCTIONS ******" + "**************************************\n"; + dataset.log << "\n"; + + dataset.log << "Check the log files of all (!) MPI processes" + " for warnings in this section!\n"; + + stypes.resize(dataset.structures.size(),0); + Gij.resize(dataset.structures.size(),vector(dataset.structures.size())); + + int is=0; + int tp=1; + cout << "size of dataset:" << dataset.structures.size() << "\n\n"; + for (vector::iterator it = dataset.structures.begin(); + it != dataset.structures.end(); ++it) + { + + + if (stypes[is]==0){ + stypes[is]=tp; + int js=is+1; + for (vector::iterator jt = it+1; jt != dataset.structures.end(); ++jt){ + if (it->numAtomsPerElement==jt->numAtomsPerElement){ + stypes[js]=tp; + } + js=js+1; + } + tp=tp+1; + } + cout << "Structure types (stypes): " << is << " " << stypes[is] << "\n"; + is = is+1; + } + +//is=0; +// calculate Gij matrix (distance of symmetry functions) + for (vector::iterator it = dataset.structures.begin(); + it != dataset.structures.end(); ++it) + { //cout << "neighborlist step:" << is << "\n"; + it->hasNeighborList=false; +//calculateNeighborList(dataset.getMaxCutoffRadius()); + it->hasallG=false; + // is=is+1; + } +cout << "starting with symmetry function calculations.\n"; + + for(int i=0;i::iterator it2 = dataset.structures[j].atoms.begin(); + it2 != dataset.structures[j].atoms.end(); ++it2) + { + it2->G.clear(); + it2->hasSymmetryFunctions = false; + vector(it2->G).swap(it2->G); + } + dataset.structures[j].hasSymmetryFunctions = false; + // clear memory of structure j + if(memflag==true){ + dataset.structures[j].clearallG(); + dataset.structures[j].clearNeighborList(); + } + } + } + //clear memory of structure i + for (vector::iterator it2 = dataset.structures[i].atoms.begin(); + it2 != dataset.structures[i].atoms.end(); ++it2) + { + it2->G.clear(); + it2->hasSymmetryFunctions = false; + vector(it2->G).swap(it2->G); + } + dataset.structures[i].hasSymmetryFunctions = false; + if(memflag==true){ + dataset.structures[i].clearallG(); + dataset.structures[i].clearNeighborList(); + } + } + + + + statflag.resize(dataset.structures.size(),false); + nconf=0; +//initialize statflag to (1,0,0,0,0...,1,0,0,....1,0,0,...) for first appearance of a new stype + for(int t = 1; t < tp; t++){ + for(int i = 0;idmax){ + dmax=dijmin; + imax=i; + } + } + } +// cout << "Gdistance max chosen: " << dmax << "\n"; +// cout << "Structure chosen: " << imax << "\n"; + statflag[imax]=1; + nconf=nconf+1; + if (nconf % 10 == 0){ + cout << "number of configurations already chosen: " << nconf << "\n"; + } + } + cout << "number of configurations chosen in total: " << nconf << "\n"; + + cout << "\n"; + for (int i=0;i output + +#Example of usage +#new training set size "50", memory saving "1" +#mpirun -np 1 nnpf-fpssampling 50 1 > output + +#For very large trainingsets, memory saving is the only working route. It recalculates symmetry functions many times. The code may be optimized a lot in this mode. +#Note that there is no memory overload control and the program will just stop with an undefined error message in case of memory overload +#This application is not yet parallelized + + + diff --git a/src/libnnp/Structure.cpp b/src/libnnp/Structure.cpp index fe863a3a3..842808da1 100644 --- a/src/libnnp/Structure.cpp +++ b/src/libnnp/Structure.cpp @@ -789,3 +789,36 @@ vector Structure::info() const return v; } + +void Structure::clearallG() +{ + allG.clear(); + hasallG=false; + return; +} + + +void Structure::updateallG(ofstream* file) +{ + allG.resize(numElements); + for (vector::const_iterator it = atoms.begin();it != atoms.end(); ++it) + { + + for (vector< double >::const_iterator itG = (it->G).begin(); itG != (it->G).end(); ++ itG) + { + allG[it->element].push_back((float)*itG); + } + + + } + +//sort them elementwise + for (vector >::iterator it1 = allG.begin(); it1 != allG.end(); ++it1){ + sort((*it1).begin(),(*it1).end()); + } + + hasallG=true; + +return; +} + diff --git a/src/libnnp/Structure.h b/src/libnnp/Structure.h index 237358395..e48fb5b6e 100644 --- a/src/libnnp/Structure.h +++ b/src/libnnp/Structure.h @@ -61,6 +61,8 @@ struct Structure bool hasSymmetryFunctions; /// If symmetry function derivatives are saved for each atom. bool hasSymmetryFunctionDerivatives; + /// If structure already saved vector "allG" + bool hasallG; /// Index number of this structure. std::size_t index; /// Total number of atoms present in this structure. @@ -91,6 +93,8 @@ struct Structure std::vector numAtomsPerElement; /// Vector of all atoms in this structure. std::vector atoms; + /// Sorted vector of all symmetry functions in this structures + std::vector > allG; /** Constructor, initializes to zero. */ @@ -273,6 +277,16 @@ struct Structure * @return Lines with structure information. */ std::vector info() const; + + /** clear allG vector + * + */ + void clearallG(); + /** Build vector of vector of sorted symmetry functions + * + */ + void updateallG(std::ofstream* file); + }; } From d9d3c7a330fa4c04009601f7d94195e2b3714a4e Mon Sep 17 00:00:00 2001 From: Alexander Kaiser Date: Fri, 26 Apr 2019 14:00:41 +0200 Subject: [PATCH 4/5] Update makefile added nnp-fpssampling support --- src/makefile | 21 ++++++++++++++------- 1 file changed, 14 insertions(+), 7 deletions(-) diff --git a/src/makefile b/src/makefile index 049fc7c81..088b34e26 100644 --- a/src/makefile +++ b/src/makefile @@ -49,6 +49,8 @@ INSTALL_LIB=${HOME}/local/lib nnp-prune-static \ nnp-scaling-shared \ nnp-scaling-static \ + nnp-fpssampling-shared \ + nnp-fpssampling-static \ nnp-select-shared \ nnp-select-static \ nnp-symfunc-shared \ @@ -78,6 +80,7 @@ INSTALL_LIB=${HOME}/local/lib clean-nnp-predict \ clean-nnp-prune \ clean-nnp-scaling \ + clean-nnp-fpssampling \ clean-nnp-select \ clean-nnp-symfunc \ clean-nnp-train \ @@ -112,6 +115,7 @@ all: libnnp \ nnp-predict-shared \ nnp-prune-shared \ nnp-scaling-shared \ + nnp-fpssampling-shared \ nnp-select-shared \ nnp-symfunc-shared \ nnp-train-shared @@ -128,6 +132,7 @@ shared: libnnp-shared \ nnp-predict-shared \ nnp-prune-shared \ nnp-scaling-shared \ + nnp-fpssampling-shared \ nnp-select-shared \ nnp-symfunc-shared \ nnp-train-shared @@ -144,6 +149,7 @@ static: libnnp-static \ nnp-predict-static \ nnp-prune-static \ nnp-scaling-static \ + nnp-fpssampling-static \ nnp-select-static \ nnp-symfunc-static \ nnp-train-static @@ -165,6 +171,7 @@ clean-no-doc: clean-libnnp \ clean-nnp-predict \ clean-nnp-prune \ clean-nnp-scaling \ + clean-nnp-fpssampling \ clean-nnp-select \ clean-nnp-symfunc \ clean-nnp-train \ @@ -262,16 +269,16 @@ clean-nnp-convert clean-nnp-cutoff clean-nnp-dist clean-nnp-predict clean-nnp-pr ############################################################ # nnp-comp2, nnp-dataset, nnp-norm, nnp-scaling, nnp-train # ############################################################ -nnp-comp2-shared nnp-dataset-shared nnp-norm-shared nnp-scaling-shared nnp-train-shared: APPDIR=$(subst -shared,,$@) -nnp-comp2-shared nnp-dataset-shared nnp-norm-shared nnp-scaling-shared nnp-train-shared: libnnptrain-shared +nnp-comp2-shared nnp-dataset-shared nnp-norm-shared nnp-scaling-shared nnp-fpssampling-shared nnp-train-shared: APPDIR=$(subst -shared,,$@) +nnp-comp2-shared nnp-dataset-shared nnp-norm-shared nnp-scaling-shared nnp-fpssampling-shared nnp-train-shared: libnnptrain-shared cd application/${APPDIR} && $(MAKE) COMP=${COMP} ${CORES} shared -nnp-comp2-static nnp-dataset-static nnp-norm-static nnp-scaling-static nnp-train-static: APPDIR=$(subst -static,,$@) -nnp-comp2-static nnp-dataset-static nnp-norm-static nnp-scaling-static nnp-train-static: libnnptrain-static +nnp-comp2-static nnp-dataset-static nnp-norm-static nnp-scaling-static nnp-fpssampling-static nnp-train-static: APPDIR=$(subst -static,,$@) +nnp-comp2-static nnp-dataset-static nnp-norm-static nnp-scaling-static nnp-fpssampling-static nnp-train-static: libnnptrain-static cd application/${APPDIR} && $(MAKE) COMP=${COMP} ${CORES} static -clean-nnp-comp2 clean-nnp-dataset clean-nnp-norm clean-nnp-scaling clean-nnp-train: APPDIR=$(subst clean-,,$@) -clean-nnp-comp2 clean-nnp-dataset clean-nnp-norm clean-nnp-scaling clean-nnp-train: +clean-nnp-comp2 clean-nnp-dataset clean-nnp-norm clean-nnp-scaling clean-nnp-fpssampling clean-nnp-train: APPDIR=$(subst clean-,,$@) +clean-nnp-comp2 clean-nnp-dataset clean-nnp-norm clean-nnp-scaling clean-nnp-fpssampling clean-nnp-train: cd application/${APPDIR} && $(MAKE) clean ######### @@ -286,7 +293,7 @@ clean-pynnp: ############################################## # install (set links to install directories) # ############################################## -EXE=nnp-comp2 nnp-convert nnp-cutoff nnp-dataset nnp-dist nnp-norm nnp-predict nnp-prune nnp-scaling nnp-select nnp-symfunc nnp-train +EXE=nnp-comp2 nnp-convert nnp-cutoff nnp-dataset nnp-dist nnp-norm nnp-predict nnp-prune nnp-scaling nnp-fpssampling nnp-select nnp-symfunc nnp-train LIB=libnnp.so libnnpif.so libnnptrain.so pynnp.so install: $(foreach exe, $(EXE), ln -s $(CURDIR)/${PROJECT_BIN}/${exe} ${INSTALL_BIN}/${exe};) From d21ab22a9cb75765e3952dd14162f517414a5287 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Fri, 4 Sep 2020 19:13:38 +0200 Subject: [PATCH 5/5] Fixed CI tests for nnp-fps --- test/cpp/test_nnp-fps.cpp | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/test/cpp/test_nnp-fps.cpp b/test/cpp/test_nnp-fps.cpp index 14a828213..068711771 100644 --- a/test/cpp/test_nnp-fps.cpp +++ b/test/cpp/test_nnp-fps.cpp @@ -22,18 +22,18 @@ void nnpToolTestBody(Example_nnp_fps const example) ifstream file; file.open("nnp-fps.log.0000"); BOOST_REQUIRE(file.is_open()); - //while (getline(file, line)) - //{ - // vector columns = split(reduce(line)); - // if (columns.at(0) == "chosen") - // { - // BOOST_REQUIRE_EQUAL(example.chosenStructures.at(i), - // stoi(columns.at(3))); - // i++; - // } - //} - //BOOST_REQUIRE_MESSAGE((size_t)(i + 1) == example.chosenStructures.size(), - // string("ERROR: Not all structures were selected.")); + while (getline(file, line)) + { + vector columns = split(reduce(line)); + if (columns.size() > 0 && columns.at(0) == "chosen") + { + BOOST_REQUIRE_EQUAL(example.chosenStructures.at(i), + stoi(columns.at(2))); + i++; + } + } + BOOST_REQUIRE_MESSAGE((size_t)i == example.chosenStructures.size(), + string("ERROR: Not all structures were selected.")); return; }