Functions — github.com/CompPhysVienna/n2p2

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Functions1,062 in github.com/CompPhysVienna/n2p2

⨍ Functions 1,062◇ Types & classes 263

Method SymFncCompAngn

src/libnnp/SymFncCompAngn.cpp:31

Method SymFncCompAngnWeighted

src/libnnp/SymFncCompAngnWeighted.cpp:31

Method SymFncCompAngw

src/libnnp/SymFncCompAngw.cpp:31

Method SymFncCompAngwWeighted

src/libnnp/SymFncCompAngwWeighted.cpp:31

Method SymGrpBaseCompAng

src/libnnp/SymGrpBaseCompAng.cpp:30

Method SymGrpBaseCompAngWeighted

src/libnnp/SymGrpBaseCompAngWeighted.cpp:30

Method SymGrpCompAngn

src/libnnp/SymGrpCompAngn.cpp:30

Method SymGrpCompAngnWeighted

src/libnnp/SymGrpCompAngnWeighted.cpp:30

Method SymGrpCompAngw

src/libnnp/SymGrpCompAngw.cpp:30

Method SymGrpCompAngwWeighted

src/libnnp/SymGrpCompAngwWeighted.cpp:30

Method SymGrpCompRad

src/libnnp/SymGrpCompRad.cpp:31

Method SymGrpCompRadWeighted

src/libnnp/SymGrpCompRadWeighted.cpp:31

Method calculate

Depending on chosen symmetry functions this function may be very time-critical when predicting new structures (e.g. in MD simulations). Thus, lots of

src/libnnp/SymGrpCompAngnWeighted.cpp:134

Method calculate

Depending on chosen symmetry functions this function may be very time-critical when predicting new structures (e.g. in MD simulations). Thus, lots of

src/libnnp/SymGrpCompAngwWeighted.cpp:119

Method operator<

src/libnnp/SymGrpExpAngn.cpp:48

src/libnnp/Atom.cpp:27

FunctionBOOST_AUTO_TEST_CASE

test/cpp/test_CutoffFunction.cpp:53

FunctionBOOST_FIXTURE_TEST_CASE

test/cpp/test_Settings.cpp:21

MethodBoostDataContainer

test/cpp/BoostDataContainer.h:8

MethodCompactFunction

src/libnnp/CompactFunction.cpp:24

MethodContainer

src/libnnp/SymFncStatistics.cpp:25

MethodCutoffFunction

src/libnnp/CutoffFunction.cpp:30

src/libnnptrain/Dataset.cpp:36

Default constructor */

src/libnnp/Element.h:57

src/libnnp/Element.cpp:56

MethodElementCabana

src/libnnpif/CabanaMD/ElementCabana_impl.h:31

MethodExamplePrediction

test/cpp/ExamplePrediction.h:18

MethodExample_lammps_hdnnp

test/cpp/Example_lammps_hdnnp.h:19

MethodExample_nnp

test/cpp/Example_nnp.h:16

MethodExample_nnp_atomenv

test/cpp/Example_nnp_atomenv.h:18

MethodExample_nnp_checkdw

test/cpp/Example_nnp_checkdw.h:9

MethodExample_nnp_checkf

test/cpp/Example_nnp_checkf.h:9

MethodExample_nnp_convert

test/cpp/Example_nnp_convert.h:12

MethodExample_nnp_dataset

test/cpp/Example_nnp_dataset.h:9

MethodExample_nnp_dist

test/cpp/Example_nnp_dist.h:12

MethodExample_nnp_norm

test/cpp/Example_nnp_norm.h:12

MethodExample_nnp_predict

test/cpp/Example_nnp_predict.h:13

MethodExample_nnp_prune

test/cpp/Example_nnp_prune.h:12

MethodExample_nnp_scaling

test/cpp/Example_nnp_scaling.h:9

MethodExample_nnp_select

test/cpp/Example_nnp_select.h:12

MethodExample_nnp_symfunc

test/cpp/Example_nnp_symfunc.h:12

MethodExample_nnp_train

test/cpp/Example_nnp_train.h:18

MethodFixtureFourAtomsMixed

test/cpp/fixtures.h:99

MethodFixtureRepairDir

test/cpp/fileHelpers.h:67

MethodFixtureThreeAtomsDual

test/cpp/fixtures.h:55

MethodFixtureThreeAtomsMono

test/cpp/fixtures.h:13

MethodGradientDescent

src/libnnptrain/GradientDescent.cpp:25

MethodInterfaceLammps

src/libnnpif/LAMMPS/InterfaceLammps.cpp:35

MethodKalmanFilter

src/libnnptrain/KalmanFilter.cpp:27

src/libnnp/Log.cpp:23

src/libnnp/Atom.cpp:460

MethodPairHDNNP

src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp.cpp:55

src/libnnptrain/Training.cpp:3650

MethodStopwatch

src/libnnp/Stopwatch.cpp:24

src/libnnp/SymFnc.cpp:135

MethodSymFncBaseComp

src/libnnp/SymFncBaseComp.cpp:94

MethodSymFncBaseCutoff

src/libnnp/SymFncBaseCutoff.cpp:51

MethodSymFncBaseExpAng

src/libnnp/SymFncBaseExpAng.cpp:30

MethodSymFncCompRad

src/libnnp/SymFncCompRad.cpp:31

MethodSymFncCompRadWeighted

src/libnnp/SymFncCompRadWeighted.cpp:31

MethodSymFncExpAngn

src/libnnp/SymFncExpAngn.cpp:30

MethodSymFncExpAngnWeighted

src/libnnp/SymFncExpAngnWeighted.cpp:30

MethodSymFncExpAngw

src/libnnp/SymFncExpAngw.cpp:30

MethodSymFncExpRad

src/libnnp/SymFncExpRad.cpp:29

MethodSymFncExpRadWeighted

src/libnnp/SymFncExpRadWeighted.cpp:29

MethodSymFncStatistics

src/libnnp/SymFncStatistics.cpp:72

src/libnnp/SymGrp.cpp:27

MethodSymGrpBaseComp

src/libnnp/SymGrpBaseComp.cpp:24

MethodSymGrpBaseCutoff

src/libnnp/SymGrpBaseCutoff.cpp:23

MethodSymGrpBaseExpAng

src/libnnp/SymGrpBaseExpAng.cpp:30

MethodSymGrpExpAngn

src/libnnp/SymGrpExpAngn.cpp:30

MethodSymGrpExpAngnWeighted

src/libnnp/SymGrpExpAngnWeighted.cpp:30

MethodSymGrpExpAngw

src/libnnp/SymGrpExpAngw.cpp:30

MethodSymGrpExpRad

src/libnnp/SymGrpExpRad.cpp:30

MethodSymGrpExpRadWeighted

src/libnnp/SymGrpExpRadWeighted.cpp:30

src/libnnptrain/Training.cpp:37

src/libnnptrain/Updater.cpp:22

src/libnnp/Vec3D.h:152

tools/misc/convert_nnp.py:62

tools/misc/convert_nnp.py:52

test/python/test_Atom.py:10

MethodaddMember

src/libnnp/SymGrpCompAngn.cpp:60

MethodaddMember

src/libnnp/SymGrpCompAngnWeighted.cpp:52

MethodaddMember

src/libnnp/SymGrpCompAngw.cpp:60

MethodaddMember

src/libnnp/SymGrpCompRad.cpp:60

MethodaddMember

src/libnnp/SymGrpExpAngnWeighted.cpp:71

MethodaddMember

src/libnnp/SymGrpCompAngwWeighted.cpp:52

MethodaddMember

src/libnnp/SymGrpExpAngn.cpp:68

MethodaddMember

src/libnnp/SymGrpExpAngw.cpp:68

MethodaddMember

src/libnnp/SymGrpCompRadWeighted.cpp:53

MethodaddMember

src/libnnp/SymGrpExpRadWeighted.cpp:68

MethodaddMultipleLogEntries

src/libnnp/Log.cpp:74

MethodaddTrainingLogEntry

Doxygen requires namespace prefix for arguments...

src/libnnptrain/Training.cpp:3093

src/libnnptrain/Training.cpp:3038

src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp.cpp:262

MethodallocateArrays

src/libnnptrain/Training.cpp:3515

MethodallocateLayer

src/libnnp/NeuralNetwork.cpp:719

MethodatomicNumber

src/libnnp/ElementMap.cpp:89

test/python/test_CutoffFunction.py:39

Methodcalculate

Depending on chosen symmetry functions this function may be very time-critical when predicting new structures (e.g. in MD simulations). Thus, lots of

src/libnnp/SymGrpCompAngn.cpp:146

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