From 7457aeec3f034b9290abb18c77a39cc71cec6039 Mon Sep 17 00:00:00 2001 From: Andreas Singraber Date: Mon, 12 Apr 2021 22:49:55 +0200 Subject: [PATCH] Fixed issue in nnp-checkf (non-periodic cases) Added tests and documentation --- examples/nnp-checkf/Cu2S_PBE/input.data | 3040 ----------------- examples/nnp-checkf/Cu2S_PBE/input.nn | 282 -- examples/nnp-checkf/Cu2S_PBE/scaling.data | 153 - examples/nnp-checkf/Cu2S_PBE/weights.016.data | 2517 -------------- examples/nnp-checkf/Cu2S_PBE/weights.029.data | 2367 ------------- examples/nnp-checkf/H2O_RPBE-D3/input.data | 2056 ----------- src/application/nnp-checkf.cpp | 7 +- src/doc/sphinx/source/conf.py | 4 +- src/doc/sphinx/source/index.rst | 1 + src/doc/sphinx/source/tools/nnp-checkf.rst | 79 + src/libnnptrain/Dataset.cpp | 2 +- test/cpp/Example_nnp_checkf.h | 29 + test/cpp/test_nnp-checkf.cpp | 23 + 13 files changed, 140 insertions(+), 10420 deletions(-) delete mode 100644 examples/nnp-checkf/Cu2S_PBE/input.data delete mode 100644 examples/nnp-checkf/Cu2S_PBE/input.nn delete mode 100644 examples/nnp-checkf/Cu2S_PBE/scaling.data delete mode 100644 examples/nnp-checkf/Cu2S_PBE/weights.016.data delete mode 100644 examples/nnp-checkf/Cu2S_PBE/weights.029.data create mode 100644 src/doc/sphinx/source/tools/nnp-checkf.rst create mode 100644 test/cpp/Example_nnp_checkf.h create mode 100644 test/cpp/test_nnp-checkf.cpp diff --git a/examples/nnp-checkf/Cu2S_PBE/input.data b/examples/nnp-checkf/Cu2S_PBE/input.data deleted file mode 100644 index 0eadac286..000000000 --- a/examples/nnp-checkf/Cu2S_PBE/input.data +++ /dev/null @@ -1,3040 +0,0 @@ -begin -comment source_file_name=OUTCAR_4_1 -lattice 15.415349658 0.000000000 0.000000000 -lattice 0.000000000 12.016005204 0.000000000 -lattice -6.055885795 0.000000000 12.226281044 -atom 9.66279 1.04561 10.73808 S 0.0 0.0 0.107416 0.024235 -0.891279 -atom -3.16184 6.79866 8.04560 S 0.0 0.0 0.066538 0.139566 0.120509 -atom -0.30404 11.04333 1.97659 S 0.0 0.0 -0.953672 -0.464533 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11.61231 2.69652 3.80240 Cu 0.0 0.0 0.391770 -0.054206 -0.012242 -atom 1.41467 9.00327 2.21273 Cu 0.0 0.0 -0.693663 -0.090294 0.140010 -atom -2.02004 9.24063 8.95087 Cu 0.0 0.0 -0.002940 0.062471 -0.095837 -atom 8.47278 3.04012 9.76366 Cu 0.0 0.0 0.100954 0.077138 -0.004811 -atom 5.55379 0.69555 8.27037 Cu 0.0 0.0 -0.295086 0.648668 0.173849 -atom 0.98887 6.80797 9.65854 Cu 0.0 0.0 0.315449 0.420092 0.858395 -atom 3.98611 11.29356 4.10338 Cu 0.0 0.0 -0.059508 -0.194572 -0.276054 -atom 8.64481 4.91039 2.26137 Cu 0.0 0.0 -0.328978 0.165652 0.435556 -atom 8.75433 1.02416 1.86991 Cu 0.0 0.0 -0.162032 0.422745 0.038880 -atom 4.00536 7.36720 4.38927 Cu 0.0 0.0 -0.419183 -0.459053 -0.186304 -atom 0.88893 11.18860 10.19854 Cu 0.0 0.0 0.031607 0.013853 -0.013245 -atom 5.40073 4.66855 8.09789 Cu 0.0 0.0 -0.310233 0.364814 0.004740 -atom 4.87332 3.39932 0.69978 Cu 0.0 0.0 0.290394 -0.353057 0.154532 -atom 7.09795 8.93120 5.14333 Cu 0.0 0.0 -0.138698 0.057681 -0.002073 -atom 3.70509 9.16447 11.39834 Cu 0.0 0.0 0.437228 0.207239 0.318415 -atom 2.14836 3.16801 6.88630 Cu 0.0 0.0 0.123592 0.057810 0.339965 -atom -4.01817 0.82592 11.54874 Cu 0.0 0.0 1.075584 0.120868 0.176741 -atom 9.89746 7.31258 6.48309 Cu 0.0 0.0 -0.066838 0.070502 0.539386 -atom 12.83146 10.85639 0.92260 Cu 0.0 0.0 -0.084247 -1.064775 -0.010222 -atom -0.85835 5.29316 5.27531 Cu 0.0 0.0 0.266740 0.088528 0.150937 -atom -0.96231 0.67333 5.44880 Cu 0.0 0.0 -0.125972 -0.190869 -0.229224 -atom 13.27310 6.79948 0.98173 Cu 0.0 0.0 0.313132 0.102051 -0.307492 -atom 10.35055 11.21868 6.73618 Cu 0.0 0.0 -0.021537 0.094407 0.324178 -atom -4.07327 5.24861 11.02907 Cu 0.0 0.0 0.502192 -0.418966 0.619331 -atom 14.59142 1.31024 0.24868 Cu 0.0 0.0 -0.068794 0.045746 -0.445258 -atom -1.74385 7.33635 6.30245 Cu 0.0 0.0 -0.103437 0.578930 -0.038327 -atom -3.35489 8.70890 11.45086 Cu 0.0 0.0 -0.023471 0.541481 -0.089149 -atom 11.31328 4.92819 6.00106 Cu 0.0 0.0 0.124277 -0.354520 0.331290 -atom 11.25926 1.71899 6.14910 Cu 0.0 0.0 0.576058 0.153646 0.284591 -atom 0.98756 7.18957 0.34767 Cu 0.0 0.0 0.148718 -0.153860 -0.137073 -atom -1.89896 10.08005 6.27442 Cu 0.0 0.0 0.269953 0.252167 0.119336 -atom 14.82866 4.39039 0.09180 Cu 0.0 0.0 -0.340573 0.056927 -0.147375 -atom 8.87065 3.15774 4.77775 Cu 0.0 0.0 0.162618 -0.061351 -0.073613 -atom 4.26291 8.24195 1.31598 Cu 0.0 0.0 -0.565867 -0.359922 0.446488 -atom 0.22021 8.94420 7.17875 Cu 0.0 0.0 -0.009841 -0.048517 -0.177917 -atom 6.40085 2.98501 11.36531 Cu 0.0 0.0 -0.043523 0.040280 0.578155 -atom 0.68234 1.70256 11.28986 Cu 0.0 0.0 -0.186826 -0.000683 0.598754 -atom 5.26580 7.81845 6.92142 Cu 0.0 0.0 -0.445676 0.563885 -0.652128 -atom 7.95813 10.36362 0.83491 Cu 0.0 0.0 0.260321 0.279152 0.286081 -atom 4.02707 4.53549 5.72216 Cu 0.0 0.0 0.303080 -0.344855 -0.551618 -atom 4.88474 0.93701 5.70079 Cu 0.0 0.0 0.230608 -0.147864 0.000888 -atom 8.40394 7.67556 0.92211 Cu 0.0 0.0 0.254484 -0.067652 -0.202682 -atom 5.45731 10.49026 6.43732 Cu 0.0 0.0 -0.319092 -0.150872 0.710175 -atom 1.92198 5.32701 11.97658 Cu 0.0 0.0 -0.166622 -0.121822 -0.420830 -atom -1.69666 2.70600 10.16369 Cu 0.0 0.0 0.358334 -0.239200 -0.109338 -atom 7.73517 8.65378 7.88721 Cu 0.0 0.0 0.014459 0.573296 -0.606470 -atom 10.68735 9.34588 1.74641 Cu 0.0 0.0 -0.439726 -0.201238 -0.448797 -atom 3.64684 3.23269 3.42151 Cu 0.0 0.0 -0.105829 0.453683 0.248434 -atom 8.16102 0.46510 8.73219 Cu 0.0 0.0 0.192188 -0.096106 -0.270723 -atom -1.85848 6.99743 9.97666 Cu 0.0 0.0 -0.218796 -0.500547 0.105423 -atom 0.44296 10.99190 3.89648 Cu 0.0 0.0 0.053204 -0.031752 0.450723 -atom 11.40933 5.64462 2.13470 Cu 0.0 0.0 -0.351827 -0.331935 0.076030 -atom 11.37718 0.81774 2.06734 Cu 0.0 0.0 -0.611435 -0.193327 0.366000 -atom 1.24707 3.95096 4.76029 Cu 0.0 0.0 0.324235 0.241591 -0.679982 -atom -1.73266 11.65475 10.37157 Cu 0.0 0.0 0.212860 0.380882 -0.393675 -atom 7.92981 5.30116 8.00521 Cu 0.0 0.0 -0.074729 0.092064 0.136868 -atom -4.37850 2.67262 9.46103 Cu 0.0 0.0 0.057103 -0.274483 0.202197 -atom 10.74864 8.24225 9.06354 Cu 0.0 0.0 -0.023471 -0.253329 -0.343244 -atom -1.34377 9.25254 2.80510 Cu 0.0 0.0 0.066385 -0.309898 -0.212381 -atom -1.25306 3.50180 3.61142 Cu 0.0 0.0 0.828273 -0.763521 -0.530900 -atom 4.64858 1.24230 2.50442 Cu 0.0 0.0 -0.291803 0.025681 0.328332 -atom 6.53044 7.12313 2.58618 Cu 0.0 0.0 -0.404324 -0.176835 0.114015 -atom 3.42063 11.23257 8.81961 Cu 0.0 0.0 -0.139718 -0.054750 0.343706 -atom 1.61485 4.27536 9.16077 Cu 0.0 0.0 0.642162 0.094405 0.089876 -atom 1.26903 0.78491 7.43404 Cu 0.0 0.0 -1.098981 -0.221546 0.289553 -atom 5.44186 6.51461 10.64828 Cu 0.0 0.0 -0.234590 0.410853 -0.301251 -atom 8.72291 11.76178 4.86728 Cu 0.0 0.0 -0.175245 -0.098272 -0.519528 -atom 4.27688 5.51884 1.91924 Cu 0.0 0.0 -0.221023 0.180796 0.180334 -atom 1.77230 11.62345 1.70957 Cu 0.0 0.0 0.079069 -0.087724 -0.045952 -atom 8.38154 6.62650 4.33873 Cu 0.0 0.0 -0.248326 -0.078102 0.530087 -atom 5.44621 11.15069 10.67735 Cu 0.0 0.0 -0.260829 0.197381 0.016748 -atom 0.25174 6.00863 7.54331 Cu 0.0 0.0 -0.473189 -0.146569 -0.892481 -atom 3.67802 2.75104 8.87314 Cu 0.0 0.0 0.089110 -0.140927 0.371747 -atom 2.51073 8.84239 9.22448 Cu 0.0 0.0 0.304691 -0.146943 -0.082301 -atom 5.64252 9.90858 2.81814 Cu 0.0 0.0 0.513423 -0.142304 0.173443 -atom 6.39122 3.17193 2.99785 Cu 0.0 0.0 -0.031973 0.226428 -0.106016 -atom 13.78888 1.08302 2.77159 Cu 0.0 0.0 0.380818 -0.054563 -0.043082 -atom 13.12264 6.93811 3.58588 Cu 0.0 0.0 0.102637 -0.131678 0.110528 -atom -4.66009 10.58928 9.71670 Cu 0.0 0.0 0.270843 0.740876 -0.231055 -atom 10.75300 5.17700 8.48767 Cu 0.0 0.0 0.320537 0.022315 -0.106267 -atom 4.11156 1.42512 11.60725 Cu 0.0 0.0 -0.071191 -0.081941 -0.092444 -atom 2.32526 7.33053 7.02235 Cu 0.0 0.0 0.427606 0.281319 -0.144109 -atom 5.26791 11.54654 0.92695 Cu 0.0 0.0 0.083201 -0.202086 -0.734203 -atom 6.67048 4.91449 5.73851 Cu 0.0 0.0 0.114596 -0.072935 -0.046294 -atom 7.31983 2.84405 7.11799 Cu 0.0 0.0 0.238880 -0.435311 -0.009822 -atom -0.99607 9.51313 11.51918 Cu 0.0 0.0 0.286827 0.011185 -0.967809 -atom 2.19299 9.57686 5.32161 Cu 0.0 0.0 0.241050 0.033235 0.022089 -atom 9.93250 3.87375 0.41602 Cu 0.0 0.0 0.481727 -0.314361 -0.455733 -atom 2.25099 2.16311 1.55201 Cu 0.0 0.0 -0.161767 0.376937 -0.281467 -atom 10.36062 8.54543 4.32968 Cu 0.0 0.0 0.069128 -0.029650 -0.123427 -atom 7.34497 9.46663 10.56599 Cu 0.0 0.0 0.041764 -0.020438 0.077561 -atom -0.98405 3.73778 7.63702 Cu 0.0 0.0 0.162342 -0.121758 -0.145897 -atom -2.40276 1.09063 8.20590 Cu 0.0 0.0 -0.080006 0.099818 0.070596 -atom 8.38212 7.22719 9.70741 Cu 0.0 0.0 0.218579 0.053630 0.432589 -atom 11.63611 10.66180 3.47400 Cu 0.0 0.0 -0.056787 0.347671 0.309465 -atom 0.79475 4.80215 2.38119 Cu 0.0 0.0 0.125964 0.706002 0.158111 -energy -566.729768 -charge 0.0 -end diff --git a/examples/nnp-checkf/Cu2S_PBE/input.nn b/examples/nnp-checkf/Cu2S_PBE/input.nn deleted file mode 100644 index bba57716a..000000000 --- a/examples/nnp-checkf/Cu2S_PBE/input.nn +++ /dev/null @@ -1,282 +0,0 @@ -############################################################################### -# HDNNP for copper sulfide Cu2S -############################################################################### -# Length unit : Angstrom -# Energy unit : eV -# Reference method: PBE -############################################################################### - -############################################################################### -# DATA SET NORMALIZATION -############################################################################### -# This section was automatically added by nnp-norm. -mean_energy -3.8640662064628053E+00 -conv_energy 7.3890846653659121E+00 -conv_length 6.1376931796181502E+00 -############################################################################### - -############################################################################### -# GENERAL NNP SETTINGS -############################################################################### -# These keywords are (almost) always required. -number_of_elements 2 # Number of elements. -elements S Cu # Specification of elements. -#atom_energy S 0.0 # Free atom reference energy (S). -#atom_energy Cu 0.0 # Free atom reference energy (Cu). -cutoff_type 6 0.0 # Cutoff type. -#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 25 25 # 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 DATASET TOOLS -############################################################################### -# These keywords are used only by some tools handling data sets: -# nnp-comp2, nnp-scaling, nnp-dataset, nnp-train. -use_short_forces # Use forces. -random_seed 1234567 # Random number generator seed. - -############################################################################### -# 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 -# r_0 = 1.500E+00 -# r_c = 6.000E+00 -# r_N = 5.500E+00 -# N = 9 -# grid = 1.5 2.0 2.5 3.0 3.5 4.0 4.5 5.0 5.5 -# Radial symmetry functions for element S -symfunction_short S 2 S 2.000E+00 1.500E+00 6.000E+00 -symfunction_short S 2 S 2.000E+00 2.000E+00 6.000E+00 -symfunction_short S 2 S 2.000E+00 2.500E+00 6.000E+00 -# symfunction_short S 2 S 2.000E+00 3.000E+00 6.000E+00 -# symfunction_short S 2 S 2.000E+00 3.500E+00 6.000E+00 -# symfunction_short S 2 S 2.000E+00 4.000E+00 6.000E+00 -# symfunction_short S 2 S 2.000E+00 4.500E+00 6.000E+00 -# symfunction_short S 2 S 2.000E+00 5.000E+00 6.000E+00 -# symfunction_short S 2 S 2.000E+00 5.500E+00 6.000E+00 - -symfunction_short S 2 Cu 2.000E+00 1.500E+00 6.000E+00 -symfunction_short S 2 Cu 2.000E+00 2.000E+00 6.000E+00 -symfunction_short S 2 Cu 2.000E+00 2.500E+00 6.000E+00 -symfunction_short S 2 Cu 2.000E+00 3.000E+00 6.000E+00 -# symfunction_short S 2 Cu 2.000E+00 3.500E+00 6.000E+00 -# symfunction_short S 2 Cu 2.000E+00 4.000E+00 6.000E+00 -# symfunction_short S 2 Cu 2.000E+00 4.500E+00 6.000E+00 -# symfunction_short S 2 Cu 2.000E+00 5.000E+00 6.000E+00 -# symfunction_short S 2 Cu 2.000E+00 5.500E+00 6.000E+00 - -# Radial symmetry functions for element Cu -symfunction_short Cu 2 S 2.000E+00 1.500E+00 6.000E+00 -symfunction_short Cu 2 S 2.000E+00 2.000E+00 6.000E+00 -symfunction_short Cu 2 S 2.000E+00 2.500E+00 6.000E+00 -symfunction_short Cu 2 S 2.000E+00 3.000E+00 6.000E+00 -# symfunction_short Cu 2 S 2.000E+00 3.500E+00 6.000E+00 -symfunction_short Cu 2 S 2.000E+00 4.000E+00 6.000E+00 -# symfunction_short Cu 2 S 2.000E+00 4.500E+00 6.000E+00 -symfunction_short Cu 2 S 2.000E+00 5.000E+00 6.000E+00 -# symfunction_short Cu 2 S 2.000E+00 5.500E+00 6.000E+00 - -# symfunction_short Cu 2 Cu 2.000E+00 1.500E+00 6.000E+00 -symfunction_short Cu 2 Cu 2.000E+00 2.000E+00 6.000E+00 -symfunction_short Cu 2 Cu 2.000E+00 2.500E+00 6.000E+00 -symfunction_short Cu 2 Cu 2.000E+00 3.000E+00 6.000E+00 -# symfunction_short Cu 2 Cu 2.000E+00 3.500E+00 6.000E+00 -# symfunction_short Cu 2 Cu 2.000E+00 4.000E+00 6.000E+00 -# symfunction_short Cu 2 Cu 2.000E+00 4.500E+00 6.000E+00 -# symfunction_short Cu 2 Cu 2.000E+00 5.000E+00 6.000E+00 -# symfunction_short Cu 2 Cu 2.000E+00 5.500E+00 6.000E+00 - -# Generating narrow angular symmetry function set: -# mode = center -# r_0 = 1.500E+00 -# r_c = 6.000E+00 -# r_N = 5.500E+00 -# N = 3 -# grid = 1.5 3.5 5.5 -# zetas = 1.0 6.0 -# Narrow angular symmetry functions for element S -symfunction_short S 3 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short S 3 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -symfunction_short S 3 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short S 3 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -# symfunction_short S 3 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short S 3 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -# symfunction_short S 3 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 3 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -# Narrow angular symmetry functions for element Cu -symfunction_short Cu 3 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 3 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -# symfunction_short Cu 3 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 3 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 3 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 3 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 3 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 3 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -# symfunction_short Cu 3 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 3 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 3 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 3 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 3 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -# Generating wide angular symmetry function set: -# mode = center -# r_0 = 1.500E+00 -# r_c = 6.000E+00 -# r_N = 5.500E+00 -# N = 3 -# grid = 1.5 3.5 5.5 -# zetas = 1.0 6.0 -# Wide angular symmetry functions for element S -symfunction_short S 9 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short S 9 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -symfunction_short S 9 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -symfunction_short S 9 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short S 9 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short S 9 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -# Wide angular symmetry functions for element Cu -symfunction_short Cu 9 S S 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 9 S S 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S S 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -symfunction_short Cu 9 S Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 9 S Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 S Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - -symfunction_short Cu 9 Cu Cu 2.222E-01 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 Cu Cu 2.222E-01 1 1.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 9 Cu Cu 2.222E-01 -1 6.000E+00 6.000E+00 0.000E+00 -# symfunction_short Cu 9 Cu Cu 2.222E-01 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 Cu Cu 4.082E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 Cu Cu 4.082E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 Cu Cu 4.082E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 Cu Cu 4.082E-02 1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 Cu Cu 1.653E-02 -1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 Cu Cu 1.653E-02 1 1.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 Cu Cu 1.653E-02 -1 6.000E+00 6.000E+00 0.000E+00 -symfunction_short Cu 9 Cu Cu 1.653E-02 1 6.000E+00 6.000E+00 0.000E+00 - diff --git a/examples/nnp-checkf/Cu2S_PBE/scaling.data b/examples/nnp-checkf/Cu2S_PBE/scaling.data deleted file mode 100644 index 55e6be544..000000000 --- a/examples/nnp-checkf/Cu2S_PBE/scaling.data +++ /dev/null @@ -1,153 +0,0 @@ -################################################################################ -# Symmetry function scaling data. -################################################################################ -# Col Name Description -################################################################################ -# 1 e_index Element index. -# 2 sf_index Symmetry function index. -# 3 sf_min Symmetry function minimum. -# 4 sf_max Symmetry function maximum. -# 5 sf_mean Symmetry function mean. -# 6 sf_sigma Symmetry function sigma. -######################################################################################################################### -# 1 2 3 4 5 6 -# e_index sf_index sf_min sf_max sf_mean sf_sigma -######################################################################################################################### - 1 1 9.1739161189824411E-08 7.0593095050533450E-01 2.2372649929284196E-02 9.6379208796011293E-02 - 1 2 2.6433999906765265E-01 2.4749666370750676E+00 1.0378805142792313E+00 1.9413782463770093E-01 - 1 3 1.5504686427401054E-05 1.4168627312588329E+00 5.5254915214857578E-02 2.1495058826125538E-01 - 1 4 1.4086411910634238E+00 4.7388215758712082E+00 3.1031877925923803E+00 3.5864448236496921E-01 - 1 5 9.8043626772015909E-04 1.9535901883323099E+00 1.1429456309160095E-01 2.2901461288065855E-01 - 1 6 2.2158364445227399E+00 6.0748308460582043E+00 3.8835182764170546E+00 3.9299243538518969E-01 - 1 7 1.0255080523534783E+00 5.1401074554660049E+00 2.5810215644603796E+00 4.3835591238870431E-01 - 1 8 4.8489829707261999E-03 3.9129781874325281E-01 4.7557455423079396E-02 2.7778419734655713E-02 - 1 9 9.3223803365223998E-02 2.8346930075434797E+00 6.0185719975366336E-01 3.1949957606875956E-01 - 1 10 6.7206749586119430E-01 4.4876923880381465E+00 2.1991872165248538E+00 4.1504796440380803E-01 - 1 11 2.2128378766968923E-02 8.6593017344520318E-01 1.4060436434125115E-01 7.5838421599526348E-02 - 1 12 8.4205124330445313E-01 7.0656885702864862E+00 2.9013712601439368E+00 7.3052821449417049E-01 - 1 13 1.4518778507164800E+00 9.6462711741708382E+00 4.3715329035264965E+00 8.3811671947643118E-01 - 1 14 2.4300884834352513E-06 5.3039215356450418E-02 2.8067394350178213E-04 1.6541693025921896E-03 - 1 15 4.3805855934107564E-04 3.3431366727997386E-01 1.5056637491023487E-02 3.6381498406602590E-02 - 1 16 1.8742403996648012E-02 5.3094282134884740E-01 1.9287359264197504E-01 5.3785992354357007E-02 - 1 17 5.6391705067135155E-03 2.7103176024192799E-01 3.6199336036120536E-02 2.2235092628611220E-02 - 1 18 5.8157340520125522E-01 3.0394483797974066E+00 1.5432926655352674E+00 2.9013849228704902E-01 - 1 19 3.5474335876025032E-01 2.8914948266501281E+00 1.2453633098426364E+00 2.6070492382053573E-01 - 1 20 1.3050150224953865E-03 2.0977615521049353E-01 1.6466279986318652E-02 1.6175233794254219E-02 - 1 21 3.3625763520090814E-02 1.6019727512861448E+00 2.6707302954572526E-01 1.9158906783856428E-01 - 1 22 3.5314748293148263E-01 2.5968432133168928E+00 1.2041087980295160E+00 2.3880745648555143E-01 - 1 23 5.6279184570511148E-03 4.8263719913200909E-01 4.8674878532957294E-02 4.5579012837321450E-02 - 1 24 3.5640890668898983E-01 3.9354254479681789E+00 1.3506519169134916E+00 4.3100694380807969E-01 - 1 25 7.1435545388184229E-01 5.4083380133399706E+00 2.3405335217844168E+00 4.7481787957091687E-01 - 1 26 6.0302894280955782E-07 2.4282702757490063E-02 1.0392381208153868E-04 6.9514343858439293E-04 - 1 27 1.4152015883516988E-04 1.8793440136817721E-01 6.7319944252965166E-03 1.8860146728064606E-02 - 1 28 7.6669273315039489E-03 2.8853650966579203E-01 9.6832241039761832E-02 2.8591400835791262E-02 - 1 29 1.4586287100215936E-03 1.2827520308122028E-01 1.2535333774723276E-02 1.2196652689168296E-02 - 1 30 2.4306078779227119E-01 1.5771292876622454E+00 7.3118666045976355E-01 1.6033491927751306E-01 - 1 31 1.5700215118676836E-01 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+0,0 @@ -################################################################################ -# Neural network connection values (weights and biases). -################################################################################ -# Col Name Description -################################################################################ -# 1 connection Neural network connection value. -# 2 t Connection type (a = weight, b = bias). -# 3 index Index enumerating weights. -# 4 l_s Starting point layer (end point layer for biases). -# 5 n_s Starting point neuron in starting layer (end point neuron for biases). -# 6 l_e End point layer. -# 7 n_e End point neuron in end layer. -################################################################################ -# 1 2 3 4 5 6 7 -# connection t index l_s n_s l_e n_e -############################################################ - -3.5529535307974660E+00 a 1 0 1 1 1 - 7.2419212968357530E-02 a 2 0 1 1 2 - 6.6238167719007179E-01 a 3 0 1 1 3 - 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0 71 1 3 - -1.6625871343178562E+00 a 1754 0 71 1 4 - -6.0840877630711852E+00 a 1755 0 71 1 5 - 4.2969783923498356E-01 a 1756 0 71 1 6 - 1.6849174379116865E+00 a 1757 0 71 1 7 - 8.9886959885068318E+00 a 1758 0 71 1 8 - 5.5573878968351476E-01 a 1759 0 71 1 9 - -3.4792334227780373E+00 a 1760 0 71 1 10 - 3.6144947917176755E+00 a 1761 0 71 1 11 - -5.3242607337722907E+00 a 1762 0 71 1 12 - -4.2011996309939885E+00 a 1763 0 71 1 13 - 3.2298751228608515E+00 a 1764 0 71 1 14 - 1.8825051584889532E+00 a 1765 0 71 1 15 - -1.8961857615891467E-01 a 1766 0 71 1 16 - -1.1204727218381718E+00 a 1767 0 71 1 17 - 5.8296231817923125E+00 a 1768 0 71 1 18 - -2.7569769703652081E+00 a 1769 0 71 1 19 - 6.2509652869303896E+00 a 1770 0 71 1 20 - 7.3099341385745902E+00 a 1771 0 71 1 21 - 3.4091684101779327E+00 a 1772 0 71 1 22 - 7.7927094737192535E+00 a 1773 0 71 1 23 - 7.1032964612989176E+00 a 1774 0 71 1 24 - -2.1248316536988008E+00 a 1775 0 71 1 25 - -2.8565429715710794E-01 a 1776 0 72 1 1 - 5.3486017758130078E-01 a 1777 0 72 1 2 - 5.3877247586652199E-01 a 1778 0 72 1 3 - 2.3453143416704650E-01 a 1779 0 72 1 4 - 1.3489336844355190E-01 a 1780 0 72 1 5 - 9.1964253840021981E-01 a 1781 0 72 1 6 - -4.2626451962297102E-01 a 1782 0 72 1 7 - -3.6185888408055283E-01 a 1783 0 72 1 8 - 3.6939568629994013E-01 a 1784 0 72 1 9 - -2.5882852755145358E-01 a 1785 0 72 1 10 - -1.5569841670453506E+00 a 1786 0 72 1 11 - -1.8835587727618484E+00 a 1787 0 72 1 12 - -7.7120877965652712E-01 a 1788 0 72 1 13 - 8.1980833234742223E-01 a 1789 0 72 1 14 - 1.9481422398229112E-01 a 1790 0 72 1 15 - -8.0628825824878236E-01 a 1791 0 72 1 16 - -1.0371067287322926E+00 a 1792 0 72 1 17 - -4.3760611806115551E-01 a 1793 0 72 1 18 - 9.8623879832675329E-02 a 1794 0 72 1 19 - -7.5410028995025702E-01 a 1795 0 72 1 20 - -1.2313787058509964E+00 a 1796 0 72 1 21 - -4.6741452879831155E-02 a 1797 0 72 1 22 - -4.4269157854319681E-02 a 1798 0 72 1 23 - 1.7151129017615777E-01 a 1799 0 72 1 24 - 3.2149250192846229E-01 a 1800 0 72 1 25 - -1.2487799204729562E+00 b 1801 1 1 - 7.7797875052564691E-02 b 1802 1 2 - -1.1527934681933877E-01 b 1803 1 3 - -2.8431889201310762E-01 b 1804 1 4 - 5.5831725553046441E-01 b 1805 1 5 - 2.8860892427759248E+00 b 1806 1 6 - -1.3445325409540025E+00 b 1807 1 7 - 6.6670686103261509E+00 b 1808 1 8 - 3.5820158276553177E-01 b 1809 1 9 - 3.5785148839511103E+00 b 1810 1 10 - -8.8101281474293580E-01 b 1811 1 11 - -5.3726668973875906E+00 b 1812 1 12 - -6.4114714028020847E-01 b 1813 1 13 - 1.5565127033840587E+00 b 1814 1 14 - -1.7602464299350837E-02 b 1815 1 15 - 1.8777261894948953E+00 b 1816 1 16 - 1.4994055174586114E+00 b 1817 1 17 - -7.2199500908977243E-01 b 1818 1 18 - 9.2731866344858893E-01 b 1819 1 19 - -4.4839087509791570E-01 b 1820 1 20 - -2.1355087601187956E+00 b 1821 1 21 - -5.9468786076051305E-01 b 1822 1 22 - -1.4586824355018946E+00 b 1823 1 23 - -1.0118916679592884E+00 b 1824 1 24 - -1.1773719431755225E+00 b 1825 1 25 - -1.5657428780940730E+00 a 1826 1 1 2 1 - -1.5012822554420542E+00 a 1827 1 1 2 2 - -1.2445510657315391E+00 a 1828 1 1 2 3 - 4.6535124151521978E-01 a 1829 1 1 2 4 - -3.0238704945460926E+00 a 1830 1 1 2 5 - -2.0379620934455489E+00 a 1831 1 1 2 6 - 7.4948788266366556E-02 a 1832 1 1 2 7 - -6.0290099180791534E-01 a 1833 1 1 2 8 - 1.7460323129727879E+00 a 1834 1 1 2 9 - 2.5007013971091658E+00 a 1835 1 1 2 10 - -1.4583060785096735E-01 a 1836 1 1 2 11 - -1.9262900473130924E+00 a 1837 1 1 2 12 - 5.8244956699951933E-01 a 1838 1 1 2 13 - -2.4157948338689561E+00 a 1839 1 1 2 14 - 1.3930646447971677E+00 a 1840 1 1 2 15 - -3.3884524734286364E-01 a 1841 1 1 2 16 - 5.0915893349041390E-02 a 1842 1 1 2 17 - -5.6109069774343445E-01 a 1843 1 1 2 18 - -9.4868143504376856E-01 a 1844 1 1 2 19 - 9.6827317475849287E-02 a 1845 1 1 2 20 - -5.9013678435448087E+00 a 1846 1 1 2 21 - 9.7890502371388077E-01 a 1847 1 1 2 22 - -4.4111725189133528E+00 a 1848 1 1 2 23 - 1.8482352604811032E-02 a 1849 1 1 2 24 - -2.8284859187456629E-01 a 1850 1 1 2 25 - 2.0628489763983970E-01 a 1851 1 2 2 1 - -5.5396624504985370E-01 a 1852 1 2 2 2 - -1.5193082965932591E-02 a 1853 1 2 2 3 - 7.5033900530820685E-01 a 1854 1 2 2 4 - 1.6660381270511398E-01 a 1855 1 2 2 5 - -3.3264378673577971E-01 a 1856 1 2 2 6 - 6.0446696452873461E-01 a 1857 1 2 2 7 - 4.8182119618694658E-01 a 1858 1 2 2 8 - -6.1254123670479155E-01 a 1859 1 2 2 9 - 1.1417688385928499E+00 a 1860 1 2 2 10 - -1.5054546644990752E+00 a 1861 1 2 2 11 - 1.8610934627716093E-02 a 1862 1 2 2 12 - 7.0237315233166497E-01 a 1863 1 2 2 13 - 9.4212554739512056E-01 a 1864 1 2 2 14 - -6.4243325216574909E-01 a 1865 1 2 2 15 - 2.0638482947612933E+00 a 1866 1 2 2 16 - -7.8489263650035335E-02 a 1867 1 2 2 17 - 8.8188283383270472E-01 a 1868 1 2 2 18 - 5.6847475917655665E-01 a 1869 1 2 2 19 - 3.4854878075637896E-01 a 1870 1 2 2 20 - 1.4875468096208677E-01 a 1871 1 2 2 21 - 1.1162641631624876E-01 a 1872 1 2 2 22 - 1.1416286121652623E+00 a 1873 1 2 2 23 - 8.0566577322750998E-01 a 1874 1 2 2 24 - -1.3768822327400507E+00 a 1875 1 2 2 25 - 5.2100349813620650E-01 a 1876 1 3 2 1 - 3.0316390750570238E-01 a 1877 1 3 2 2 - -2.3370128152310604E-01 a 1878 1 3 2 3 - -1.0820688792652087E+00 a 1879 1 3 2 4 - 2.1060281157526037E-01 a 1880 1 3 2 5 - -3.6728393525156205E-01 a 1881 1 3 2 6 - -1.7794340421478609E+00 a 1882 1 3 2 7 - -4.3969196635008256E-01 a 1883 1 3 2 8 - -6.5240078672733570E-01 a 1884 1 3 2 9 - 1.3030748053589755E-01 a 1885 1 3 2 10 - 8.0208201643578281E-01 a 1886 1 3 2 11 - -5.0642791152315048E-01 a 1887 1 3 2 12 - 1.7175121486555200E-02 a 1888 1 3 2 13 - -1.7539793329208120E-01 a 1889 1 3 2 14 - -1.9760102634297960E+00 a 1890 1 3 2 15 - -6.5964298566673879E-02 a 1891 1 3 2 16 - 2.1354437430032353E-01 a 1892 1 3 2 17 - 3.7292555470519495E-01 a 1893 1 3 2 18 - -2.8759373610684746E-01 a 1894 1 3 2 19 - -3.0111096782562924E-01 a 1895 1 3 2 20 - -1.7306176309591917E-01 a 1896 1 3 2 21 - -1.2005571011494226E-01 a 1897 1 3 2 22 - 1.3295388504771954E-01 a 1898 1 3 2 23 - 8.3138458757209516E-02 a 1899 1 3 2 24 - 1.5856154095117295E-04 a 1900 1 3 2 25 - 6.4572709345253165E-01 a 1901 1 4 2 1 - -5.7946715376023517E-01 a 1902 1 4 2 2 - -1.0108148324035785E-02 a 1903 1 4 2 3 - -1.6260047633919668E+00 a 1904 1 4 2 4 - 1.2063924357050895E+00 a 1905 1 4 2 5 - -1.3308086608013470E-01 a 1906 1 4 2 6 - -2.0744033026290049E-01 a 1907 1 4 2 7 - 8.7004036554679898E-04 a 1908 1 4 2 8 - 1.3776545639614570E+00 a 1909 1 4 2 9 - -4.1679170481413325E-01 a 1910 1 4 2 10 - 1.2085768686834414E-01 a 1911 1 4 2 11 - 6.7417090723776829E-02 a 1912 1 4 2 12 - 7.2831441702454858E-01 a 1913 1 4 2 13 - 4.1882179725900914E-01 a 1914 1 4 2 14 - 8.6071127382993529E-01 a 1915 1 4 2 15 - -1.0475505670392704E+00 a 1916 1 4 2 16 - 4.1797053832508835E-01 a 1917 1 4 2 17 - 9.0950721709203083E-02 a 1918 1 4 2 18 - -2.0125699174728634E-01 a 1919 1 4 2 19 - 4.3360061561778840E-01 a 1920 1 4 2 20 - -8.7167096012562095E-01 a 1921 1 4 2 21 - -2.4539897225218532E-01 a 1922 1 4 2 22 - -5.3604239110809038E-01 a 1923 1 4 2 23 - -2.2337993987488888E-01 a 1924 1 4 2 24 - 3.1846049011561406E-01 a 1925 1 4 2 25 - 1.1434219399741365E-01 a 1926 1 5 2 1 - 1.7880919133127568E-01 a 1927 1 5 2 2 - -1.8179159527255145E-01 a 1928 1 5 2 3 - -4.5488815247472342E-01 a 1929 1 5 2 4 - -6.1598699822076874E-01 a 1930 1 5 2 5 - -2.4359478240808174E-01 a 1931 1 5 2 6 - -2.7633669765488156E-01 a 1932 1 5 2 7 - 5.6548513047232192E-02 a 1933 1 5 2 8 - -1.1856375180802950E-01 a 1934 1 5 2 9 - 1.9838320239404128E-01 a 1935 1 5 2 10 - -5.5839996553118054E-01 a 1936 1 5 2 11 - 8.5683677871477751E-02 a 1937 1 5 2 12 - -4.3990229216539417E-02 a 1938 1 5 2 13 - -8.2580380946034065E-02 a 1939 1 5 2 14 - -2.5926939478179243E+00 a 1940 1 5 2 15 - -2.9263488552138478E-01 a 1941 1 5 2 16 - 7.4326458357632263E-01 a 1942 1 5 2 17 - 4.2013924569516037E-01 a 1943 1 5 2 18 - -5.8280302654581832E-02 a 1944 1 5 2 19 - -3.2612804852919446E-02 a 1945 1 5 2 20 - 3.0897375192782450E-01 a 1946 1 5 2 21 - -3.4554814584389509E-01 a 1947 1 5 2 22 - 5.6462638020854716E-01 a 1948 1 5 2 23 - -2.2840636874785014E-01 a 1949 1 5 2 24 - -4.9669234553755076E-01 a 1950 1 5 2 25 - 1.1758939649783381E-01 a 1951 1 6 2 1 - 8.6738679928268236E-01 a 1952 1 6 2 2 - -8.2268243221940873E-01 a 1953 1 6 2 3 - -1.7656641024661676E-01 a 1954 1 6 2 4 - -7.3983486152494982E-01 a 1955 1 6 2 5 - 5.9385478664743296E-01 a 1956 1 6 2 6 - -4.2593570872866021E-01 a 1957 1 6 2 7 - -1.9801025124105215E-01 a 1958 1 6 2 8 - -4.6730416799726238E-01 a 1959 1 6 2 9 - 1.8116336463074925E-01 a 1960 1 6 2 10 - -7.5935659696139179E-01 a 1961 1 6 2 11 - -2.7885626460361607E-01 a 1962 1 6 2 12 - 2.2498372487170440E-01 a 1963 1 6 2 13 - -2.6922194278960770E-01 a 1964 1 6 2 14 - 8.2356834198746176E-02 a 1965 1 6 2 15 - -1.9959174200148408E+00 a 1966 1 6 2 16 - -9.1441649022992150E-02 a 1967 1 6 2 17 - -3.2893725936322316E-01 a 1968 1 6 2 18 - 8.4708812890909327E-02 a 1969 1 6 2 19 - -9.8738542155083330E-03 a 1970 1 6 2 20 - -1.5706979176219785E-01 a 1971 1 6 2 21 - -3.3385820430832114E-01 a 1972 1 6 2 22 - -8.1658461786034431E-01 a 1973 1 6 2 23 - 4.2826805041754107E-01 a 1974 1 6 2 24 - 6.7595378736221203E-03 a 1975 1 6 2 25 - -1.4858293771378450E-01 a 1976 1 7 2 1 - -4.8665064878920916E-01 a 1977 1 7 2 2 - 9.3147532658334302E-03 a 1978 1 7 2 3 - 2.2071434698840436E-01 a 1979 1 7 2 4 - -3.1521981986003578E+00 a 1980 1 7 2 5 - 1.4896102615333093E-01 a 1981 1 7 2 6 - 2.0639082326871608E-01 a 1982 1 7 2 7 - 1.4764434422173356E+00 a 1983 1 7 2 8 - -8.5415180586937678E-01 a 1984 1 7 2 9 - 2.0056826451387089E+00 a 1985 1 7 2 10 - -1.6035541337428121E+00 a 1986 1 7 2 11 - -1.0126746741541708E-01 a 1987 1 7 2 12 - 1.0176837892450277E+00 a 1988 1 7 2 13 - 5.8650237148957363E-01 a 1989 1 7 2 14 - 6.8764775335937489E-01 a 1990 1 7 2 15 - -1.6327881928548789E+00 a 1991 1 7 2 16 - -2.6588597247788198E-01 a 1992 1 7 2 17 - 1.9718370666773979E-01 a 1993 1 7 2 18 - 4.3601566297954825E-01 a 1994 1 7 2 19 - -2.7082844396133726E-01 a 1995 1 7 2 20 - 3.2206390922604272E-01 a 1996 1 7 2 21 - 5.0949702830703934E-03 a 1997 1 7 2 22 - -1.3049790188741632E+00 a 1998 1 7 2 23 - 4.2026808266723220E-01 a 1999 1 7 2 24 - -6.3063301866048659E-03 a 2000 1 7 2 25 - -2.6986778384233595E-01 a 2001 1 8 2 1 - 1.0472413049447822E+00 a 2002 1 8 2 2 - 2.1270075261563209E-01 a 2003 1 8 2 3 - 1.0059956884525167E-02 a 2004 1 8 2 4 - -5.6674331507128162E-01 a 2005 1 8 2 5 - -4.1069951508364727E-01 a 2006 1 8 2 6 - -5.7946760577066525E-01 a 2007 1 8 2 7 - -6.9320514952269952E-01 a 2008 1 8 2 8 - -2.6235771311219197E-01 a 2009 1 8 2 9 - -4.9114985182179943E-01 a 2010 1 8 2 10 - -6.4751077129371837E-01 a 2011 1 8 2 11 - 1.6623516048991380E-01 a 2012 1 8 2 12 - -1.3252784721447061E-01 a 2013 1 8 2 13 - 6.3617130518492077E-02 a 2014 1 8 2 14 - -7.9749770183388205E-02 a 2015 1 8 2 15 - 2.6810344620231513E-01 a 2016 1 8 2 16 - -1.0886590179511721E-01 a 2017 1 8 2 17 - -8.5635070249057671E-02 a 2018 1 8 2 18 - -8.5883419432118385E-02 a 2019 1 8 2 19 - 1.4001812857233212E-01 a 2020 1 8 2 20 - 2.4652559241660935E-01 a 2021 1 8 2 21 - -1.1705271450291483E-02 a 2022 1 8 2 22 - 5.1059887324814701E-01 a 2023 1 8 2 23 - -9.2777234250212143E-02 a 2024 1 8 2 24 - -6.6631934340703591E-01 a 2025 1 8 2 25 - 4.4575672600804567E-01 a 2026 1 9 2 1 - -6.7107163032432227E-01 a 2027 1 9 2 2 - -3.0179267369944862E-01 a 2028 1 9 2 3 - -1.3598496288690123E+00 a 2029 1 9 2 4 - -1.4940270248112404E+00 a 2030 1 9 2 5 - -2.2080339138801010E-02 a 2031 1 9 2 6 - -5.7301816910865744E-01 a 2032 1 9 2 7 - -1.0063124051587569E-01 a 2033 1 9 2 8 - -2.3012172042264027E+00 a 2034 1 9 2 9 - 1.0885556179246252E+00 a 2035 1 9 2 10 - -1.1526492907689538E+00 a 2036 1 9 2 11 - 3.9520279659304998E-02 a 2037 1 9 2 12 - 2.7509795088948047E-01 a 2038 1 9 2 13 - -3.2176987618681385E-01 a 2039 1 9 2 14 - 1.2152345255401775E+00 a 2040 1 9 2 15 - 6.7561788359563746E-01 a 2041 1 9 2 16 - 1.2756402711221351E-01 a 2042 1 9 2 17 - 4.2778010903937930E-02 a 2043 1 9 2 18 - 2.2524717454514478E-01 a 2044 1 9 2 19 - -5.9203499543104976E-01 a 2045 1 9 2 20 - 1.9472787318819443E-01 a 2046 1 9 2 21 - 2.6372584248809827E-01 a 2047 1 9 2 22 - -1.2605296128570485E+00 a 2048 1 9 2 23 - -4.2493619774884570E-02 a 2049 1 9 2 24 - -3.2689975704292223E-01 a 2050 1 9 2 25 - -5.0316442252296556E-01 a 2051 1 10 2 1 - -1.2776598471010672E+00 a 2052 1 10 2 2 - 3.2727687173561748E-01 a 2053 1 10 2 3 - -5.2750979806146270E-01 a 2054 1 10 2 4 - -5.2100917223171461E-01 a 2055 1 10 2 5 - 1.0271103871270988E+00 a 2056 1 10 2 6 - -1.3174585043808176E+00 a 2057 1 10 2 7 - 1.7860344423744762E-01 a 2058 1 10 2 8 - -3.1935218220133910E-01 a 2059 1 10 2 9 - 4.0624355231658738E-01 a 2060 1 10 2 10 - -8.4263015301232114E-01 a 2061 1 10 2 11 - -4.1311568727252523E-01 a 2062 1 10 2 12 - -2.0250507836832625E+00 a 2063 1 10 2 13 - -4.9669616476317113E-01 a 2064 1 10 2 14 - 1.4542353491363211E+00 a 2065 1 10 2 15 - -1.0829455537390682E-01 a 2066 1 10 2 16 - 3.0637661429549540E-01 a 2067 1 10 2 17 - 3.9830418172493465E-01 a 2068 1 10 2 18 - -1.6636558535137880E+00 a 2069 1 10 2 19 - 7.0498166711701593E-01 a 2070 1 10 2 20 - -3.8215339196853010E-01 a 2071 1 10 2 21 - -2.9475963780786207E-01 a 2072 1 10 2 22 - 1.2815404826499932E+00 a 2073 1 10 2 23 - 3.7464874577430729E-01 a 2074 1 10 2 24 - 6.7369985980501002E-01 a 2075 1 10 2 25 - 1.4787802212199200E-01 a 2076 1 11 2 1 - 2.3652422194864106E-01 a 2077 1 11 2 2 - -2.9319277439498237E-01 a 2078 1 11 2 3 - 8.1893235515044593E-01 a 2079 1 11 2 4 - -5.4251461750474061E-01 a 2080 1 11 2 5 - -7.9432325051447306E-01 a 2081 1 11 2 6 - 5.6741940214747433E-01 a 2082 1 11 2 7 - -1.9883538594217587E-01 a 2083 1 11 2 8 - 2.4059652163192724E-01 a 2084 1 11 2 9 - 9.0487535694630072E-01 a 2085 1 11 2 10 - 2.1500450010677571E-01 a 2086 1 11 2 11 - -8.8392848708160249E-02 a 2087 1 11 2 12 - 4.8911199216330936E-01 a 2088 1 11 2 13 - 3.8501747509679890E-01 a 2089 1 11 2 14 - 2.0880386832367939E-01 a 2090 1 11 2 15 - -1.2898150999726214E+00 a 2091 1 11 2 16 - -6.7684897098766336E-02 a 2092 1 11 2 17 - -1.3226797298228404E-01 a 2093 1 11 2 18 - -7.0860409533946489E-01 a 2094 1 11 2 19 - 2.0428970671759283E-01 a 2095 1 11 2 20 - 6.1788460934391509E-01 a 2096 1 11 2 21 - -1.5387742244322317E-02 a 2097 1 11 2 22 - -2.9187261106596285E-01 a 2098 1 11 2 23 - -2.7435985561202314E-01 a 2099 1 11 2 24 - -2.9893757922781268E-02 a 2100 1 11 2 25 - 1.4366492019663546E-01 a 2101 1 12 2 1 - -8.3708506447152686E-01 a 2102 1 12 2 2 - 8.4900741982625050E-01 a 2103 1 12 2 3 - -3.1763858239521897E-01 a 2104 1 12 2 4 - -8.5836557564984983E-02 a 2105 1 12 2 5 - 4.8971995238975233E-02 a 2106 1 12 2 6 - -8.6345064469884769E-01 a 2107 1 12 2 7 - -1.8877691890216164E+00 a 2108 1 12 2 8 - 4.7870208924774238E-01 a 2109 1 12 2 9 - -2.6803285718567860E-01 a 2110 1 12 2 10 - -8.3576740507701341E-01 a 2111 1 12 2 11 - -2.0233607775747742E-01 a 2112 1 12 2 12 - -2.0851336604971404E+00 a 2113 1 12 2 13 - 5.5710849793933925E-02 a 2114 1 12 2 14 - -2.5441709390192631E+00 a 2115 1 12 2 15 - 1.1056110845657674E+00 a 2116 1 12 2 16 - 4.1604534414542688E-01 a 2117 1 12 2 17 - -2.4025453894460813E-01 a 2118 1 12 2 18 - -4.8834369066457661E-01 a 2119 1 12 2 19 - 1.2885571052723108E-01 a 2120 1 12 2 20 - -5.4132000309146744E-01 a 2121 1 12 2 21 - -1.7269282812154974E-01 a 2122 1 12 2 22 - -5.8064851629878863E-03 a 2123 1 12 2 23 - -1.4394463497698487E-01 a 2124 1 12 2 24 - -4.2487948203957382E-01 a 2125 1 12 2 25 - 5.8675042735952393E-02 a 2126 1 13 2 1 - 1.7863972211172008E-01 a 2127 1 13 2 2 - 4.5741880103604365E-01 a 2128 1 13 2 3 - 9.1416506499137384E-01 a 2129 1 13 2 4 - -7.3674367315233913E-01 a 2130 1 13 2 5 - -3.0779431852369288E-01 a 2131 1 13 2 6 - -3.2999352842234286E-01 a 2132 1 13 2 7 - -5.4956662968530401E-01 a 2133 1 13 2 8 - -8.2136164243233878E-01 a 2134 1 13 2 9 - 1.2183161209162805E+00 a 2135 1 13 2 10 - -1.2314580021681576E-04 a 2136 1 13 2 11 - -1.0026980899080576E-01 a 2137 1 13 2 12 - -7.5923362473088618E-01 a 2138 1 13 2 13 - 8.7341315448514784E-02 a 2139 1 13 2 14 - 2.5889498070253123E+00 a 2140 1 13 2 15 - 3.2846563407201890E-01 a 2141 1 13 2 16 - 2.4140079639811293E-01 a 2142 1 13 2 17 - 6.6559640464078706E-01 a 2143 1 13 2 18 - -6.0228182791517193E-01 a 2144 1 13 2 19 - 5.0959148190761594E-01 a 2145 1 13 2 20 - -1.8343764259383200E-01 a 2146 1 13 2 21 - -2.0541935684248189E-01 a 2147 1 13 2 22 - 5.2020354314273987E-01 a 2148 1 13 2 23 - 2.8411193388383044E-01 a 2149 1 13 2 24 - 1.5031583886753237E+00 a 2150 1 13 2 25 - -1.5611135743074465E+00 a 2151 1 14 2 1 - -3.2360297425207724E-01 a 2152 1 14 2 2 - -2.8070095488766600E-01 a 2153 1 14 2 3 - -4.2682370987576490E-01 a 2154 1 14 2 4 - -8.0124669652434721E-01 a 2155 1 14 2 5 - 6.0916260028745439E-01 a 2156 1 14 2 6 - -1.3043834885545900E+00 a 2157 1 14 2 7 - -1.1114567839213945E+00 a 2158 1 14 2 8 - -7.6508338871898718E-01 a 2159 1 14 2 9 - 1.7394319780653198E+00 a 2160 1 14 2 10 - 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18 - 3.5306849260434596E+00 b 2469 2 19 - -4.5612849025174862E+00 b 2470 2 20 - 2.5261284082068989E+00 b 2471 2 21 - 4.9997935137889167E+00 b 2472 2 22 - -1.0317047947417777E+01 b 2473 2 23 - -8.8894968314347089E+00 b 2474 2 24 - -2.4854869056932949E+00 b 2475 2 25 - 7.7377789653328519E-02 a 2476 2 1 3 1 - 3.8948596770158572E-01 a 2477 2 2 3 1 - 1.7977756447195445E-01 a 2478 2 3 3 1 - 6.2246542349685442E-02 a 2479 2 4 3 1 - -1.1775426437182669E-02 a 2480 2 5 3 1 - 7.4084231368981346E-02 a 2481 2 6 3 1 - -2.6739218038996107E-02 a 2482 2 7 3 1 - -1.4199418404546765E-01 a 2483 2 8 3 1 - -1.3644380226489719E-01 a 2484 2 9 3 1 - 4.2740071857011105E-02 a 2485 2 10 3 1 - -8.4658663941687990E-03 a 2486 2 11 3 1 - 1.8776930772068579E-01 a 2487 2 12 3 1 - -6.7008756457919524E-02 a 2488 2 13 3 1 - 4.7698142607044192E-02 a 2489 2 14 3 1 - -1.3372183470389412E-01 a 2490 2 15 3 1 - 4.0870498106272558E-02 a 2491 2 16 3 1 - 1.7572570907757842E-01 a 2492 2 17 3 1 - -1.6327794687227459E-01 a 2493 2 18 3 1 - -5.9707729641314558E-02 a 2494 2 19 3 1 - 1.0563906282310645E-01 a 2495 2 20 3 1 - 6.6231803238242182E-02 a 2496 2 21 3 1 - -2.7962585890502650E-01 a 2497 2 22 3 1 - 1.6032832788645526E-01 a 2498 2 23 3 1 - -1.0623041830538342E-01 a 2499 2 24 3 1 - 1.0896429147371821E-01 a 2500 2 25 3 1 - -1.3407810853851474E+00 b 2501 3 1 diff --git a/examples/nnp-checkf/Cu2S_PBE/weights.029.data b/examples/nnp-checkf/Cu2S_PBE/weights.029.data deleted file mode 100644 index 3c122e5e1..000000000 --- a/examples/nnp-checkf/Cu2S_PBE/weights.029.data +++ /dev/null @@ -1,2367 +0,0 @@ -################################################################################ -# Neural network connection values (weights and biases). -################################################################################ -# Col Name Description -################################################################################ -# 1 connection Neural network connection value. -# 2 t Connection type (a = weight, b = bias). -# 3 index Index enumerating weights. -# 4 l_s Starting point layer (end point layer for biases). -# 5 n_s Starting point neuron in starting layer (end point neuron for biases). -# 6 l_e End point layer. -# 7 n_e End point neuron in end layer. -################################################################################ -# 1 2 3 4 5 6 7 -# connection t index l_s n_s l_e n_e -############################################################ - -6.2446602207005186E-01 a 1 0 1 1 1 - 7.9109168478070069E-01 a 2 0 1 1 2 - 5.0258947941284748E-01 a 3 0 1 1 3 - 5.5154910097820120E-01 a 4 0 1 1 4 - 1.4505158314343458E+00 a 5 0 1 1 5 - -3.6571470924977034E-01 a 6 0 1 1 6 - 4.7092493582249750E-01 a 7 0 1 1 7 - 1.7219501990786370E+00 a 8 0 1 1 8 - -1.3599868727171069E-01 a 9 0 1 1 9 - 5.5171059902123576E-01 a 10 0 1 1 10 - -1.3239450297968971E+00 a 11 0 1 1 11 - 7.9289101991721189E-01 a 12 0 1 1 12 - -2.4436241907430895E-01 a 13 0 1 1 13 - 1.2669669007011655E+00 a 14 0 1 1 14 - -1.0859472353178850E+00 a 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1.7138868425223228E-01 a 1696 1 1 2 21 - -6.3806889587865370E-03 a 1697 1 1 2 22 - 3.7537449285956159E-01 a 1698 1 1 2 23 - -8.6312113224257547E-01 a 1699 1 1 2 24 - -5.9899540337237545E-01 a 1700 1 1 2 25 - 7.0871699223944240E-01 a 1701 1 2 2 1 - -1.0459057606339399E+00 a 1702 1 2 2 2 - -2.5012580138471158E-01 a 1703 1 2 2 3 - -1.0561485475669574E-01 a 1704 1 2 2 4 - -4.1630052758885725E+00 a 1705 1 2 2 5 - 5.9453434087052504E-01 a 1706 1 2 2 6 - -1.4779295956687963E+00 a 1707 1 2 2 7 - -2.9517693608852513E-01 a 1708 1 2 2 8 - 1.1042667396484125E+00 a 1709 1 2 2 9 - 1.2887094044785175E+00 a 1710 1 2 2 10 - -9.6785931349883374E-03 a 1711 1 2 2 11 - -6.8393716653938275E-01 a 1712 1 2 2 12 - 4.9973261934281249E-01 a 1713 1 2 2 13 - -5.8685066605195602E-01 a 1714 1 2 2 14 - 7.2402840255461010E-02 a 1715 1 2 2 15 - 2.9883526146834387E+00 a 1716 1 2 2 16 - -1.3166058785138136E-03 a 1717 1 2 2 17 - -2.7963945931367934E-01 a 1718 1 2 2 18 - -1.5458270794160024E-02 a 1719 1 2 2 19 - 1.1264907901283423E+00 a 1720 1 2 2 20 - -8.9005895991105533E-03 a 1721 1 2 2 21 - -6.2593603059688818E-01 a 1722 1 2 2 22 - -5.3581206397930781E-01 a 1723 1 2 2 23 - -5.2168493344701150E-01 a 1724 1 2 2 24 - 7.8105485910621497E-02 a 1725 1 2 2 25 - 4.5253801332609483E-01 a 1726 1 3 2 1 - 7.4875326505193063E-01 a 1727 1 3 2 2 - -1.0172665853309412E-01 a 1728 1 3 2 3 - -5.6768421039206624E-02 a 1729 1 3 2 4 - -7.0850158463269919E-01 a 1730 1 3 2 5 - -2.7924228624460318E-01 a 1731 1 3 2 6 - -5.4729208179967170E-01 a 1732 1 3 2 7 - -7.9811763723246321E-01 a 1733 1 3 2 8 - -1.8981313151453141E+00 a 1734 1 3 2 9 - -1.5217931645324940E+00 a 1735 1 3 2 10 - 6.7136595504380869E-03 a 1736 1 3 2 11 - -4.8435586592727393E+00 a 1737 1 3 2 12 - -3.0851897713839110E-01 a 1738 1 3 2 13 - -8.9871931518111417E-02 a 1739 1 3 2 14 - -9.8604204508212778E-02 a 1740 1 3 2 15 - -5.3986057095802498E-01 a 1741 1 3 2 16 - -1.3879413001331617E-01 a 1742 1 3 2 17 - 3.2218021633503208E-01 a 1743 1 3 2 18 - -1.5529809804955763E-03 a 1744 1 3 2 19 - 1.4749988659616665E-02 a 1745 1 3 2 20 - -5.3855664637790367E-02 a 1746 1 3 2 21 - -2.8815560611388645E-02 a 1747 1 3 2 22 - -7.7200690448482823E-01 a 1748 1 3 2 23 - -3.1333864029212649E-01 a 1749 1 3 2 24 - 1.9433720586123732E-01 a 1750 1 3 2 25 - -3.9233941160545160E-01 a 1751 1 4 2 1 - -1.3957804830938763E+00 a 1752 1 4 2 2 - -1.8816409864154995E+00 a 1753 1 4 2 3 - -2.9793742525274969E-01 a 1754 1 4 2 4 - -1.4411536222898180E+00 a 1755 1 4 2 5 - -5.6704043725563413E-01 a 1756 1 4 2 6 - 4.5116249809682935E-01 a 1757 1 4 2 7 - 2.5548671218042962E-01 a 1758 1 4 2 8 - 1.2005599003082584E-01 a 1759 1 4 2 9 - 4.6612308115341627E-01 a 1760 1 4 2 10 - 3.6305267088787047E-01 a 1761 1 4 2 11 - -7.6287152570768380E-01 a 1762 1 4 2 12 - -5.5337409068261856E-01 a 1763 1 4 2 13 - -1.2984878678493659E+00 a 1764 1 4 2 14 - 2.7260505112973735E-02 a 1765 1 4 2 15 - 9.7958633615602064E-01 a 1766 1 4 2 16 - -6.2363311102998475E-02 a 1767 1 4 2 17 - -1.5100776394675094E-01 a 1768 1 4 2 18 - -2.9080119732773801E+00 a 1769 1 4 2 19 - -1.0434083451136208E-01 a 1770 1 4 2 20 - 4.1516614350653192E-01 a 1771 1 4 2 21 - -4.0226181532060884E-01 a 1772 1 4 2 22 - -6.5318531194389384E-01 a 1773 1 4 2 23 - -4.7475227520311547E-01 a 1774 1 4 2 24 - -8.6746601483844554E-02 a 1775 1 4 2 25 - 1.0684707760185906E-01 a 1776 1 5 2 1 - -3.8335602532992570E-02 a 1777 1 5 2 2 - -4.1856853071552163E+00 a 1778 1 5 2 3 - 3.9768089711028548E-01 a 1779 1 5 2 4 - -3.2647040496664298E-01 a 1780 1 5 2 5 - 8.1223782792545973E-01 a 1781 1 5 2 6 - -9.4144803463955307E-01 a 1782 1 5 2 7 - 1.5083020957175657E+00 a 1783 1 5 2 8 - -6.0850731727781515E-01 a 1784 1 5 2 9 - -1.8337702012073392E-01 a 1785 1 5 2 10 - 2.4489135199423184E-01 a 1786 1 5 2 11 - 3.4840395335222968E-01 a 1787 1 5 2 12 - 4.9400113492599061E-02 a 1788 1 5 2 13 - 6.1675026902132235E-01 a 1789 1 5 2 14 - 1.0452561282797661E-01 a 1790 1 5 2 15 - -4.5717383463280725E-01 a 1791 1 5 2 16 - -1.5584891775862161E-01 a 1792 1 5 2 17 - -1.2655418671465485E-01 a 1793 1 5 2 18 - 1.4751618967865013E-01 a 1794 1 5 2 19 - -3.1664564507365134E-01 a 1795 1 5 2 20 - 6.0466107351607112E-01 a 1796 1 5 2 21 - -2.5192786602825629E-01 a 1797 1 5 2 22 - 6.6092014768606799E-01 a 1798 1 5 2 23 - 6.4028764744760025E-01 a 1799 1 5 2 24 - -8.3931085030236163E-01 a 1800 1 5 2 25 - 1.1810832709045795E+00 a 1801 1 6 2 1 - -1.0018173697632546E+00 a 1802 1 6 2 2 - 7.4323790656920430E-01 a 1803 1 6 2 3 - 9.1996327144087994E-02 a 1804 1 6 2 4 - -9.2882254083244975E-01 a 1805 1 6 2 5 - -1.5256370270935574E-01 a 1806 1 6 2 6 - 5.8295631627585620E-01 a 1807 1 6 2 7 - 1.2635720058720574E+00 a 1808 1 6 2 8 - -1.7573792724214410E+00 a 1809 1 6 2 9 - 1.6219660326961545E+00 a 1810 1 6 2 10 - -7.2657851854348376E-01 a 1811 1 6 2 11 - 1.5655789912708491E+00 a 1812 1 6 2 12 - -2.2398694560176184E+00 a 1813 1 6 2 13 - -2.4980193577142823E-01 a 1814 1 6 2 14 - -6.5343965853362246E-02 a 1815 1 6 2 15 - -4.2697315808709541E-01 a 1816 1 6 2 16 - -2.8082916684515358E-01 a 1817 1 6 2 17 - -2.3434092946328696E-02 a 1818 1 6 2 18 - -2.1004861368427763E-01 a 1819 1 6 2 19 - -6.8703492101998886E-01 a 1820 1 6 2 20 - -4.8674089038914375E-02 a 1821 1 6 2 21 - -7.8903628420965444E-01 a 1822 1 6 2 22 - -1.5486225623146663E+00 a 1823 1 6 2 23 - 5.6127425254024055E-01 a 1824 1 6 2 24 - -4.2700451708122031E+00 a 1825 1 6 2 25 - -1.7304787721222101E-01 a 1826 1 7 2 1 - -4.6252921623844029E-01 a 1827 1 7 2 2 - -6.0606674901330093E-01 a 1828 1 7 2 3 - -1.7072314187598064E-01 a 1829 1 7 2 4 - -1.0358081241225330E+00 a 1830 1 7 2 5 - 8.7667612024960750E-01 a 1831 1 7 2 6 - -2.8757110520713107E+00 a 1832 1 7 2 7 - -7.3244739303133877E-01 a 1833 1 7 2 8 - 2.7096347162974754E-01 a 1834 1 7 2 9 - -1.8931949289455809E+00 a 1835 1 7 2 10 - -8.2158241985412273E-01 a 1836 1 7 2 11 - -4.4009239684833483E+00 a 1837 1 7 2 12 - -8.6793484642769680E-01 a 1838 1 7 2 13 - -5.7495381520235600E-01 a 1839 1 7 2 14 - 9.1132365502626309E-02 a 1840 1 7 2 15 - -2.9191200086864227E-01 a 1841 1 7 2 16 - 1.8388165934239906E-02 a 1842 1 7 2 17 - 4.1292570008234941E-01 a 1843 1 7 2 18 - 2.3318168577988102E-01 a 1844 1 7 2 19 - -3.8275059829451030E-01 a 1845 1 7 2 20 - -1.6014808470913491E-01 a 1846 1 7 2 21 - -1.1090499695944818E-01 a 1847 1 7 2 22 - 6.0184894668019029E-01 a 1848 1 7 2 23 - -2.2163991826500895E-03 a 1849 1 7 2 24 - -2.6296631746957040E+00 a 1850 1 7 2 25 - 1.7974551271995845E-01 a 1851 1 8 2 1 - -1.6804226020925547E-01 a 1852 1 8 2 2 - 2.3456930709434973E-01 a 1853 1 8 2 3 - 3.5026142076430766E-01 a 1854 1 8 2 4 - 4.2323473509611803E-01 a 1855 1 8 2 5 - -5.1371808664818519E-01 a 1856 1 8 2 6 - -2.0581697657962650E-01 a 1857 1 8 2 7 - -4.7434098052044305E-01 a 1858 1 8 2 8 - -3.7390232034036974E-01 a 1859 1 8 2 9 - -3.6233111526954159E-02 a 1860 1 8 2 10 - -4.6724756848937704E-02 a 1861 1 8 2 11 - -1.2262810928904857E+00 a 1862 1 8 2 12 - -2.5449156303640119E-01 a 1863 1 8 2 13 - -9.3602095509389827E-01 a 1864 1 8 2 14 - 7.0298677411797439E-01 a 1865 1 8 2 15 - 3.2208521404139329E-01 a 1866 1 8 2 16 - 1.3797278727889231E-01 a 1867 1 8 2 17 - 9.7442986755626251E-02 a 1868 1 8 2 18 - 7.0640213619306419E-02 a 1869 1 8 2 19 - -9.1756783798084440E-01 a 1870 1 8 2 20 - 3.4505552349201291E-01 a 1871 1 8 2 21 - -9.6581916488146874E-02 a 1872 1 8 2 22 - 7.3462823587444126E-01 a 1873 1 8 2 23 - 3.3853414556921846E-01 a 1874 1 8 2 24 - 3.1406568648242733E-01 a 1875 1 8 2 25 - -7.8776285170537169E-02 a 1876 1 9 2 1 - 8.6681216713763817E-02 a 1877 1 9 2 2 - -7.6421965342393983E-02 a 1878 1 9 2 3 - 5.8118330380105138E-02 a 1879 1 9 2 4 - 1.5661478260152772E+00 a 1880 1 9 2 5 - 2.7608963776449580E-01 a 1881 1 9 2 6 - 8.5994233776289186E-01 a 1882 1 9 2 7 - -2.1144378729737170E+00 a 1883 1 9 2 8 - -7.5060130645936618E-01 a 1884 1 9 2 9 - 6.7973887140332767E-01 a 1885 1 9 2 10 - 2.6335716380857804E-01 a 1886 1 9 2 11 - -2.5500444376210445E+00 a 1887 1 9 2 12 - 7.7054796534989489E-01 a 1888 1 9 2 13 - -1.0668790968491404E+00 a 1889 1 9 2 14 - 8.5922482549142393E-02 a 1890 1 9 2 15 - -1.9377368007097118E+00 a 1891 1 9 2 16 - -1.1516677601555315E-02 a 1892 1 9 2 17 - 1.6244338649202151E-02 a 1893 1 9 2 18 - 2.8159940956926782E-02 a 1894 1 9 2 19 - -7.3760105274932919E-01 a 1895 1 9 2 20 - 1.0604614152784235E-01 a 1896 1 9 2 21 - 1.3087759494518761E-01 a 1897 1 9 2 22 - 2.9873262087000452E-01 a 1898 1 9 2 23 - -7.5121649539691160E-01 a 1899 1 9 2 24 - -5.3923107796072600E-01 a 1900 1 9 2 25 - -9.4224670371027917E-03 a 1901 1 10 2 1 - 1.7582720220947401E-01 a 1902 1 10 2 2 - -4.3499560356818456E-02 a 1903 1 10 2 3 - 2.7310295785198496E-01 a 1904 1 10 2 4 - -1.4711568084768856E+00 a 1905 1 10 2 5 - -4.4204405689495387E-02 a 1906 1 10 2 6 - 6.0834648389602855E-02 a 1907 1 10 2 7 - -2.4139577578874571E+00 a 1908 1 10 2 8 - -3.2330445150185877E-01 a 1909 1 10 2 9 - -6.8558897710748834E-01 a 1910 1 10 2 10 - -2.6306695094273136E-01 a 1911 1 10 2 11 - -2.9406094777407277E+00 a 1912 1 10 2 12 - -1.0262257550335584E-01 a 1913 1 10 2 13 - -4.4889806212745592E-01 a 1914 1 10 2 14 - 1.2729127190479747E-01 a 1915 1 10 2 15 - -5.4339870455363115E-01 a 1916 1 10 2 16 - -4.3051833335864892E-01 a 1917 1 10 2 17 - 2.2774840440979685E-01 a 1918 1 10 2 18 - -4.6577095617807179E-01 a 1919 1 10 2 19 - 6.7677527850068725E-02 a 1920 1 10 2 20 - -5.4331229454547138E-02 a 1921 1 10 2 21 - -7.2517226150440761E-01 a 1922 1 10 2 22 - -1.1034679805264240E+00 a 1923 1 10 2 23 - -2.0195864669569050E+00 a 1924 1 10 2 24 - 3.4421830988038693E-01 a 1925 1 10 2 25 - 6.4169421416549660E-02 a 1926 1 11 2 1 - -1.5453028953359832E-01 a 1927 1 11 2 2 - -3.3937811286737152E-01 a 1928 1 11 2 3 - -2.7264685928399618E-02 a 1929 1 11 2 4 - -1.3046027284183024E+00 a 1930 1 11 2 5 - -2.7987570911040532E-01 a 1931 1 11 2 6 - -7.1818879614311160E-01 a 1932 1 11 2 7 - -1.1206386399096295E+00 a 1933 1 11 2 8 - 5.8589221854259044E-01 a 1934 1 11 2 9 - -3.7755430943908636E-01 a 1935 1 11 2 10 - -2.4227661602201420E-01 a 1936 1 11 2 11 - -6.6802170984862275E-01 a 1937 1 11 2 12 - -1.0335031399378087E+00 a 1938 1 11 2 13 - 2.7352884921752563E-01 a 1939 1 11 2 14 - -7.7644903482906286E-02 a 1940 1 11 2 15 - -1.2483161225817251E-01 a 1941 1 11 2 16 - -1.0076823380037454E-01 a 1942 1 11 2 17 - 1.8474479042673506E-02 a 1943 1 11 2 18 - 1.5921923675493641E-01 a 1944 1 11 2 19 - -8.6092467903913172E-01 a 1945 1 11 2 20 - 3.1597658763496336E-02 a 1946 1 11 2 21 - 1.2582027961569384E-01 a 1947 1 11 2 22 - 4.1552569278194468E-01 a 1948 1 11 2 23 - -1.8547083512843898E-01 a 1949 1 11 2 24 - -3.1841028886761663E-01 a 1950 1 11 2 25 - 1.8006197092716905E-01 a 1951 1 12 2 1 - -5.4024199178819454E-01 a 1952 1 12 2 2 - 3.3523776691134710E-01 a 1953 1 12 2 3 - 2.7560028312601675E-01 a 1954 1 12 2 4 - 8.6177633437044554E-01 a 1955 1 12 2 5 - 1.0087407297301751E+00 a 1956 1 12 2 6 - -1.2380927066334282E-01 a 1957 1 12 2 7 - -1.5229780941544174E-01 a 1958 1 12 2 8 - 2.9946743134146903E-01 a 1959 1 12 2 9 - 1.9819105447401073E+00 a 1960 1 12 2 10 - -8.0628486303151947E-01 a 1961 1 12 2 11 - -9.3151349622473523E-01 a 1962 1 12 2 12 - 1.5051328872455074E+00 a 1963 1 12 2 13 - -8.9627139441554438E-01 a 1964 1 12 2 14 - -3.1439437993199801E-02 a 1965 1 12 2 15 - 1.3701630178002484E+00 a 1966 1 12 2 16 - -2.9138443586057278E-01 a 1967 1 12 2 17 - -3.9087530619619010E-01 a 1968 1 12 2 18 - -2.2753042561066517E-01 a 1969 1 12 2 19 - -8.0931038915796594E-01 a 1970 1 12 2 20 - 1.2030804656668543E+00 a 1971 1 12 2 21 - -1.3389862350446610E-01 a 1972 1 12 2 22 - 4.8419262676478225E-01 a 1973 1 12 2 23 - 1.2108153439974718E+00 a 1974 1 12 2 24 - -1.9519966513619349E+00 a 1975 1 12 2 25 - -1.5047045953264607E-01 a 1976 1 13 2 1 - -6.5196314968694580E-01 a 1977 1 13 2 2 - -1.9444580576963033E-01 a 1978 1 13 2 3 - -3.0635873068371338E-03 a 1979 1 13 2 4 - 1.4891889558793558E+00 a 1980 1 13 2 5 - -2.7617795790820687E-01 a 1981 1 13 2 6 - 1.3155600760922213E+00 a 1982 1 13 2 7 - 1.6548881500952060E+00 a 1983 1 13 2 8 - 1.2939743974749243E+00 a 1984 1 13 2 9 - -8.8087806931438950E-01 a 1985 1 13 2 10 - -7.3026619095577089E-02 a 1986 1 13 2 11 - -6.7521271933403364E+00 a 1987 1 13 2 12 - 3.4361606414546986E-01 a 1988 1 13 2 13 - 8.7558578977526269E-01 a 1989 1 13 2 14 - -2.2881702674887253E-01 a 1990 1 13 2 15 - -6.2816527553206336E-01 a 1991 1 13 2 16 - -8.9317308141201190E-01 a 1992 1 13 2 17 - 9.7069680211539489E-01 a 1993 1 13 2 18 - -5.6927576536010438E-01 a 1994 1 13 2 19 - 8.2910381395357602E-01 a 1995 1 13 2 20 - -3.8934674186907103E-01 a 1996 1 13 2 21 - -1.0181364553104701E+00 a 1997 1 13 2 22 - -9.1002882788836370E-01 a 1998 1 13 2 23 - 2.1075571090156360E+00 a 1999 1 13 2 24 - 2.3017239447035212E-01 a 2000 1 13 2 25 - -3.5483123954045620E-01 a 2001 1 14 2 1 - -9.6047986054177317E-02 a 2002 1 14 2 2 - 3.3071183118138114E-01 a 2003 1 14 2 3 - 1.7705379181791761E-01 a 2004 1 14 2 4 - -1.2043718203406772E+00 a 2005 1 14 2 5 - -5.7806038919408154E-01 a 2006 1 14 2 6 - 6.5633162044623850E-01 a 2007 1 14 2 7 - -1.3450535190144031E-01 a 2008 1 14 2 8 - -1.2862521179205477E-01 a 2009 1 14 2 9 - -1.5177254021629161E-01 a 2010 1 14 2 10 - -2.9016357432381029E-01 a 2011 1 14 2 11 - 1.2793982277409728E+00 a 2012 1 14 2 12 - -3.7109006944139383E-01 a 2013 1 14 2 13 - -4.5064222698368622E-01 a 2014 1 14 2 14 - 3.9087439217392134E-02 a 2015 1 14 2 15 - -1.7890737007331405E+00 a 2016 1 14 2 16 - -3.5761366598992050E-01 a 2017 1 14 2 17 - 3.8280249413524364E-01 a 2018 1 14 2 18 - -3.4580266787944813E-01 a 2019 1 14 2 19 - -2.3102511719307051E-01 a 2020 1 14 2 20 - 6.1712210683785684E-02 a 2021 1 14 2 21 - -3.3548067811281668E-01 a 2022 1 14 2 22 - -7.9862203729164616E-01 a 2023 1 14 2 23 - -5.1952466530501407E-01 a 2024 1 14 2 24 - 2.5810393446929092E-01 a 2025 1 14 2 25 - -4.3558412131876484E-01 a 2026 1 15 2 1 - 1.1902629233075568E-01 a 2027 1 15 2 2 - 1.1747512026211912E-01 a 2028 1 15 2 3 - 1.5495247101048408E-02 a 2029 1 15 2 4 - -1.2065420500806932E+00 a 2030 1 15 2 5 - 3.3479165215501783E-01 a 2031 1 15 2 6 - 2.8245317600466197E-01 a 2032 1 15 2 7 - 6.6749992551384099E-02 a 2033 1 15 2 8 - -3.1396609925815760E-01 a 2034 1 15 2 9 - 3.0054714990159620E-01 a 2035 1 15 2 10 - 6.0483428643207637E-01 a 2036 1 15 2 11 - -1.2454958402656351E+00 a 2037 1 15 2 12 - 6.3389744137669779E-01 a 2038 1 15 2 13 - -5.9521423079842484E-01 a 2039 1 15 2 14 - 1.2019169256706089E-01 a 2040 1 15 2 15 - -1.1987245524864630E-01 a 2041 1 15 2 16 - -5.6896152994198784E-02 a 2042 1 15 2 17 - 2.8941200439853954E-01 a 2043 1 15 2 18 - 1.6309209946798925E-01 a 2044 1 15 2 19 - 8.7949523201494928E-01 a 2045 1 15 2 20 - 6.4769343609644300E-02 a 2046 1 15 2 21 - 4.8521193987474981E-01 a 2047 1 15 2 22 - 4.9988972941182691E-01 a 2048 1 15 2 23 - -2.3016622688408100E-01 a 2049 1 15 2 24 - -5.4074197586570194E-01 a 2050 1 15 2 25 - -4.8573302372386212E-01 a 2051 1 16 2 1 - -1.2895431219807293E-01 a 2052 1 16 2 2 - -3.6183115010678968E-01 a 2053 1 16 2 3 - -1.9197089311858578E-01 a 2054 1 16 2 4 - 1.6791441443786570E+00 a 2055 1 16 2 5 - 1.4524232953370153E+00 a 2056 1 16 2 6 - 8.1332800345877809E-01 a 2057 1 16 2 7 - -6.8993826377906453E-01 a 2058 1 16 2 8 - -6.4581623589215043E-01 a 2059 1 16 2 9 - -1.9086496482644792E+00 a 2060 1 16 2 10 - -7.6174424886678238E-01 a 2061 1 16 2 11 - -6.6106476479584952E-01 a 2062 1 16 2 12 - -6.5143307233530923E-01 a 2063 1 16 2 13 - 6.3145424574265796E-01 a 2064 1 16 2 14 - -2.3081494763260896E-01 a 2065 1 16 2 15 - 1.1456064040705682E-01 a 2066 1 16 2 16 - 1.6252315194690317E-01 a 2067 1 16 2 17 - -1.2291397585047813E-01 a 2068 1 16 2 18 - -6.7674808608296347E-02 a 2069 1 16 2 19 - 5.4942310825997287E-01 a 2070 1 16 2 20 - -1.0797615834794017E-01 a 2071 1 16 2 21 - 2.4950326732348715E-01 a 2072 1 16 2 22 - -7.9414639176233692E-01 a 2073 1 16 2 23 - 2.0544441738751792E-01 a 2074 1 16 2 24 - 1.8992443483722937E-01 a 2075 1 16 2 25 - -4.6582766497660771E-01 a 2076 1 17 2 1 - 2.9539156697999569E-01 a 2077 1 17 2 2 - -2.2097168205408066E-01 a 2078 1 17 2 3 - -1.4860622629638501E-01 a 2079 1 17 2 4 - -3.2498215361218613E-01 a 2080 1 17 2 5 - 3.4427076522021333E-01 a 2081 1 17 2 6 - 8.6586127926198697E-01 a 2082 1 17 2 7 - -1.1418000025514305E-01 a 2083 1 17 2 8 - -6.0056682073398004E-01 a 2084 1 17 2 9 - 2.0450736509644665E-01 a 2085 1 17 2 10 - -1.8519278941182027E-01 a 2086 1 17 2 11 - -1.4644629512368172E+00 a 2087 1 17 2 12 - -2.9378404760799470E-01 a 2088 1 17 2 13 - 5.5384788915605931E-01 a 2089 1 17 2 14 - -1.5004256050064771E-01 a 2090 1 17 2 15 - 3.2806846888851510E-01 a 2091 1 17 2 16 - 2.7598536643862270E-01 a 2092 1 17 2 17 - 4.1850888007058207E-01 a 2093 1 17 2 18 - -5.5362304975505497E-02 a 2094 1 17 2 19 - 2.6951266238898874E-01 a 2095 1 17 2 20 - -2.4264170360616094E-02 a 2096 1 17 2 21 - -1.8676465863061775E-01 a 2097 1 17 2 22 - -3.8787011654837039E-01 a 2098 1 17 2 23 - 3.4485637458118229E-01 a 2099 1 17 2 24 - 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da13d0e4b..a5e828ebd 100644 --- a/src/application/nnp-checkf.cpp +++ b/src/application/nnp-checkf.cpp @@ -82,7 +82,7 @@ int main(int argc, char* argv[]) delta); if (myRank == 0) { - string fileName = "forces.out"; + string fileName = "checkf-forces.out"; dataset.log << strpr("Individual analytic/numeric forces will be " "written to \"%s\"\n", fileName.c_str()); outFileForces.open(fileName.c_str()); @@ -113,9 +113,10 @@ int main(int argc, char* argv[]) appendLinesToFile(outFileForces, createFileHeader(title, colSize, colName, colInfo)); - fileName = "summary.out"; + fileName = "checkf-summary.out"; dataset.log << strpr("Per-structure summary of analytic/numeric force " - "comparison will be written to \"%s\"\n", + "comparison will be \n" + "written to \"%s\"\n", fileName.c_str()); outFileSummary.open(fileName.c_str()); // File header. diff --git a/src/doc/sphinx/source/conf.py b/src/doc/sphinx/source/conf.py index f2afb02ed..adfecc99c 100644 --- a/src/doc/sphinx/source/conf.py +++ b/src/doc/sphinx/source/conf.py @@ -20,6 +20,7 @@ # import sys # sys.path.insert(0, os.path.abspath('.')) +import sphinx_rtd_theme # -- General configuration ------------------------------------------------ @@ -33,7 +34,8 @@ extensions = [ 'breathe', # 'exhale', - 'sphinx.ext.mathjax' + 'sphinx.ext.mathjax', + 'sphinx_rtd_theme' ] # Setup the breathe extension diff --git a/src/doc/sphinx/source/index.rst b/src/doc/sphinx/source/index.rst index 5b39942af..0d32adecc 100644 --- a/src/doc/sphinx/source/index.rst +++ b/src/doc/sphinx/source/index.rst @@ -194,6 +194,7 @@ list of keywords is provided :ref:`here `. tools/libnnp tools/nnp-atomenv + tools/nnp-checkf tools/nnp-convert tools/nnp-norm tools/nnp-predict diff --git a/src/doc/sphinx/source/tools/nnp-checkf.rst b/src/doc/sphinx/source/tools/nnp-checkf.rst new file mode 100644 index 000000000..b9ede0b59 --- /dev/null +++ b/src/doc/sphinx/source/tools/nnp-checkf.rst @@ -0,0 +1,79 @@ +.. _nnp-checkf: + +nnp-checkf +========== + +This tool is useful for debugging as it computes numeric forces via the +symmetric difference quotient (central difference) and compares it to the +analytic forces obtained directly from n2p2's prediction. Parallelization via +MPI is supported and it can process multiple configurations in the input file. + +Requirements: +------------- + +The HDNNP setup, symmetry function scaling data and weight parameters are +required in the usual files. The data file ``input.data`` may contain multiple +configurations. + +* ``input.data`` +* ``input.nn`` +* ``scaling.data`` +* ``weights.???.data`` + +Usage: +------ + +.. code-block:: none + + mpirun -np nnp-checkf <> + +where + +.. code-block:: none + + ........ Number of MPI processes to use. + <> ... (optional) Displacement for central difference (default: 1.0e-4). + +The ``<>`` parameter determines the position displacement of atoms used +for the central difference approximation of the forces. If no value is provided +the default is :math:`\delta = 10^{-4}`. + +Sample screen output: +--------------------- + +.. code-block:: none + + *** ANALYTIC/NUMERIC FORCES CHECK ********************************************* + + Delta for symmetric difference quotient: 1.000E-04 + Individual analytic/numeric forces will be written to "checkf-forces.out" + Per-structure summary of analytic/numeric force comparison will be + written to "checkf-summary.out" + Found 3 configurations in data file: input.data. + Starting loop over 3 configurations... + + numForces meanAbsError maxAbsError verdict + ------------------------------------------------------------------- + Configuration 1: 144 7.168E-10 2.984E-09 OK. + Configuration 2: 144 8.215E-10 3.212E-09 OK. + Configuration 3: 144 7.254E-10 2.459E-09 OK. + ******************************************************************************* + +File output: +------------ + +* ``checkf-forces.out``: Comparison of analytic/numeric values, each force one + line. + +* ``checkf-summary.out``: Per-structure accumulated comparison (same as screen + output). + +Examples: +--------- + +* Run on 4 cores and override default :math:`\delta` value: + + .. code-block:: none + + mpirun -np 4 nnp-checkf 1.0E-3 + diff --git a/src/libnnptrain/Dataset.cpp b/src/libnnptrain/Dataset.cpp index 23d0e1804..8de7a1e0c 100644 --- a/src/libnnptrain/Dataset.cpp +++ b/src/libnnptrain/Dataset.cpp @@ -938,7 +938,7 @@ size_t Dataset::prepareNumericForces(Structure& original, double delta) s.comment = strpr("%zu %zu %zu %d", count, iAtom, ixyz, sign); // Modify atom position. s.atoms.at(iAtom).r[ixyz] += sign * delta; - s.remap(s.atoms.at(iAtom)); + if (s.isPeriodic) s.remap(s.atoms.at(iAtom)); } count++; } diff --git a/test/cpp/Example_nnp_checkf.h b/test/cpp/Example_nnp_checkf.h new file mode 100644 index 000000000..fd153f71e --- /dev/null +++ b/test/cpp/Example_nnp_checkf.h @@ -0,0 +1,29 @@ +#ifndef EXAMPLE_NNP_CHECKF_H +#define EXAMPLE_NNP_CHECKF_H + +#include "Example_nnp.h" +#include "BoostDataContainer.h" + +struct Example_nnp_checkf : public Example_nnp +{ + Example_nnp_checkf(std::string name) + : Example_nnp("nnp-checkf", name) {}; +}; + +template<> +void BoostDataContainer::setup() +{ + Example_nnp_checkf* e = nullptr; + + examples.push_back(Example_nnp_checkf("H2O_RPBE-D3")); + e = &(examples.back()); + e->args = ""; + + examples.push_back(Example_nnp_checkf("LJ")); + e = &(examples.back()); + e->args = ""; + + return; +} + +#endif diff --git a/test/cpp/test_nnp-checkf.cpp b/test/cpp/test_nnp-checkf.cpp new file mode 100644 index 000000000..290a2901e --- /dev/null +++ b/test/cpp/test_nnp-checkf.cpp @@ -0,0 +1,23 @@ +#define BOOST_TEST_DYN_LINK +#define BOOST_TEST_MODULE nnp-checkf +#include "Example_nnp_checkf.h" +#include "nnp_test.h" + +#include // std::numeric_limits + +using namespace std; + +double const accuracy = 10.0 * numeric_limits::epsilon(); + +BoostDataContainer container; + +NNP_TOOL_TEST_CASE() + +void nnpToolTestBody(Example_nnp_checkf const /*example*/) +{ + BOOST_REQUIRE(bfs::exists("nnp-checkf.log.0000")); + BOOST_REQUIRE(bfs::exists("checkf-forces.out")); + BOOST_REQUIRE(bfs::exists("checkf-summary.out")); + + return; +}