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Functions1,062 in github.com/CompPhysVienna/n2p2

⨍ Functions 1,062◇ Types & classes 263

↓ 4 callersMethodcalculate

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/SymGrpExpRad.cpp:144

↓ 4 callersMethodcalculateDEdc

src/libnnp/NeuralNetwork.cpp:442

↓ 4 callersMethodfreeAtoms

src/libnnp/Structure.cpp:531

↓ 4 callersMethodgetCompactAngle

src/libnnp/SymFncBaseCompAng.h:138

↓ 4 callersMethodgetEnergyWithOffset

src/libnnp/Mode.cpp:1512

↓ 4 callersMethodindex

src/libnnp/ElementMap.cpp:71

↓ 4 callersFunctionrecalculateSymmetryFunction

test/cpp/test_SymmetryFunctions.cpp:89

↓ 4 callersFunctionrecalculateSymmetryFunctionGroup

test/cpp/test_SymmetryFunctionGroups.cpp:127

↓ 4 callersMethodsetConnections

src/libnnp/NeuralNetwork.cpp:147

↓ 4 callersMethodsetIndex

src/libnnp/SymFnc.h:366

↓ 4 callersMethodsetScalingType

src/libnnp/SymFnc.cpp:52

↓ 4 callersMethodsetupElementMap

src/libnnp/Mode.cpp:273

↓ 4 callersMethodsetupElements

src/libnnp/Mode.cpp:294

↓ 3 callersFunctionBOOST_DATA_TEST_CASE

test/cpp/test_CutoffFunction.cpp:136

↓ 3 callersMethodaddCacheIndex

src/libnnp/SymFnc.cpp:106

↓ 3 callersMethodaddMember

src/libnnp/SymGrpExpRad.cpp:72

↓ 3 callersFunctioncheckAbsoluteValue

test/cpp/test_SymmetryFunctions.cpp:162

↓ 3 callersFunctioncheckAbsoluteValueGroup

test/cpp/test_SymmetryFunctionGroups.cpp:203

↓ 3 callersMethodcollectDGdxia

src/libnnptrain/Training.cpp:3138

↓ 3 callersFunctioncompareAnalyticNumericDeriv

test/cpp/test_SymmetryFunctions.cpp:101

↓ 3 callersFunctioncompareAnalyticNumericDerivGroup

test/cpp/test_SymmetryFunctionGroups.cpp:139

↓ 3 callersMethodgetAtomicNumber

src/libnnp/Element.h:275

↓ 3 callersMethodgetCacheIdentifiers

src/libnnp/SymFnc.cpp:101

↓ 3 callersMethodgetEnergyOffset

src/libnnp/Mode.cpp:1499

↓ 3 callersMethodgetNumElements

src/libnnp/Mode.h:568

↓ 3 callersMethodgetTotal

Return total time elapsed (of a stopped watch).

src/libnnp/Stopwatch.h:56

↓ 3 callersMethodgetUseIntegerPow

src/libnnp/SymFncBaseExpAng.h:139

↓ 3 callersMethodgetZetaInt

src/libnnp/SymFncBaseExpAng.h:142

↓ 3 callersMethodisUnique

Whether this keyword has no alternative definitions or spellings.

src/libnnp/Settings.h:39

↓ 3 callersMethodmodifyConnections

src/libnnp/NeuralNetwork.cpp:212

↓ 3 callersMethodpredict

src/libnnp/Prediction.cpp:61

↓ 3 callersMethodreadStructureFromFile

src/libnnp/Prediction.cpp:44

↓ 3 callersFunctionread_scaling_data

tools/misc/convert_nnp.py:87

↓ 3 callersMethodsetCutoffFunction

src/libnnp/Element.cpp:326

↓ 3 callersMethodsetIndexPerElement

src/libnnp/SymFnc.h:388

↓ 3 callersMethodsetParameters

src/libnnp/SymFncExpRad.cpp:77

↓ 3 callersMethodsetScalingFactors

src/libnnp/SymGrpExpRad.cpp:127

↓ 3 callersMethodsetStage

src/libnnptrain/Training.cpp:361

↓ 3 callersMethodsetupCutoff

src/libnnp/Mode.cpp:340

↓ 3 callersMethodsetupSymmetryFunctions

src/libnnp/Mode.cpp:435

↓ 3 callersMethodsymbol

src/libnnp/ElementMap.cpp:76

↓ 3 callersMethodupdateError

src/libnnp/Atom.cpp:297

↓ 2 callersMethodMode

src/libnnp/Mode.cpp:37

↓ 2 callersMethodStructure

src/libnnp/Structure.cpp:30

↓ 2 callersMethodcollectError

src/libnnptrain/Dataset.cpp:1710

↓ 2 callersMethodcollectSymmetryFunctionStatistics

src/libnnptrain/Dataset.cpp:972

↓ 2 callersMethodgetCacheSizes

src/libnnp/Element.cpp:563

↓ 2 callersMethodgetConnections

src/libnnp/NeuralNetwork.cpp:171

↓ 2 callersMethodgetConvEnergy

src/libnnp/Mode.h:553

↓ 2 callersMethodgetCoreFunctionType

src/libnnp/CompactFunction.h:138

↓ 2 callersMethodgetGmax

src/libnnp/SymFnc.h:362

↓ 2 callersMethodgetGmin

src/libnnp/SymFnc.h:361

↓ 2 callersMethodgetMeanEnergy

src/libnnp/Mode.h:548

↓ 2 callersMethodgetNumExtrapolationWarnings

src/libnnp/Mode.cpp:1595

↓ 2 callersMethodgetNumNeighbors

src/libnnp/Atom.cpp:281

↓ 2 callersMethodgetNumSymmetryFunctions

src/libnnp/Mode.cpp:1609

↓ 2 callersMethodinfoSymmetryFunction

src/libnnp/Element.h:302

↓ 2 callersMethodinitializeWeights

src/libnnptrain/Training.cpp:259

↓ 2 callersMethodnumSymmetryFunctions

src/libnnpif/CabanaMD/ElementCabana.h:277

↓ 2 callersMethodparameterLine

src/libnnp/SymFncExpRad.cpp:186

↓ 2 callersMethodphysicalEnergy

src/libnnp/Mode.cpp:1557

↓ 2 callersMethodregisterCFilePointer

src/libnnp/Log.cpp:85

↓ 2 callersMethodremap

src/libnnp/Structure.cpp:443

↓ 2 callersMethodsetNormalizeNeurons

src/libnnp/NeuralNetwork.cpp:113

↓ 2 callersMethodsetup

src/libnnp/Prediction.cpp:33

↓ 2 callersFunctionsetupSymmetryFunction

test/cpp/test_SymmetryFunctionGroups.cpp:52

↓ 2 callersFunctionsetupSymmetryFunction

test/cpp/test_SymmetryFunctions.cpp:41

↓ 2 callersMethodsetupSymmetryFunctionCache

src/libnnp/Mode.cpp:804

↓ 2 callersFunctionsetupSymmetryFunctionGroup

test/cpp/test_SymmetryFunctionGroups.cpp:100

↓ 2 callersMethodsetupSymmetryFunctionGroups

src/libnnp/Mode.cpp:662

↓ 2 callersMethodsetupSymmetryFunctionMemory

src/libnnp/Mode.cpp:714

↓ 2 callersMethodsetupSymmetryFunctionScalingNone

src/libnnp/Mode.cpp:512

↓ 2 callersMethodsortMembers

src/libnnp/SymGrpExpRad.cpp:110

↓ 2 callersFunctionsplit_columns

(line, delimiter=' ')

tools/misc/convert_nnp.py:74

↓ 2 callersFunctiontrim

src/libnnp/utility.cpp:47

↓ 2 callersMethodupdateSymmetryFunctionStatistics

src/libnnp/Element.cpp:462

↓ 2 callersMethodwriteNeighborHistogram

src/libnnptrain/Dataset.cpp:1318

↓ 2 callersMethodwritePrunedSettingsFile

src/libnnp/Mode.cpp:1633

↓ 2 callersMethodwriteSymmetryFunctionHistograms

src/libnnptrain/Dataset.cpp:1101

↓ 2 callersMethodwriteWeights

src/libnnptrain/Training.cpp:1559

↓ 1 callersMethodPrediction

src/libnnp/Prediction.cpp:25

↓ 1 callersMethodaddAtom

src/libnnp/Structure.cpp:69

↓ 1 callersMethodaddExtrapolationWarning

src/libnnp/SymFncStatistics.cpp:91

↓ 1 callersMethodaddNeighbor

src/libnnpif/LAMMPS/InterfaceLammps.cpp:312

↓ 1 callersMethodaddSymmetryFunction

src/libnnpif/CabanaMD/ElementCabana_impl.h:42

↓ 1 callersMethodaddSymmetryFunction

src/libnnp/Element.cpp:80

↓ 1 callersMethodaddValue

src/libnnp/SymFncStatistics.cpp:80

↓ 1 callersMethodcalculateAngularPart

src/libnnp/SymFncExpRad.cpp:225

↓ 1 callersMethodcalculateBufferSize

src/libnnptrain/Dataset.cpp:165

↓ 1 callersMethodcalculateNeighborLists

src/libnnptrain/Training.cpp:1206

↓ 1 callersMethodcalculateRadialPart

src/libnnp/SymFncExpRad.cpp:218

↓ 1 callersMethodchangeLengthUnit

src/libnnp/SymFncExpRad.cpp:98

↓ 1 callersMethodchangeLengthUnitSymmetryFunctions

src/libnnp/Element.cpp:141

↓ 1 callersMethodcheckRelevantElement

src/libnnp/SymFncExpRad.cpp:230

↓ 1 callersMethodclearExtrapolationWarnings

src/libnnpif/LAMMPS/InterfaceLammps.cpp:588

↓ 1 callersMethodclearNeighborList

src/libnnp/Structure.cpp:580

↓ 1 callersMethodclearSymmetryFunctions

src/libnnp/Element.cpp:70

↓ 1 callersMethodconvertToPhysicalUnits

src/libnnp/Mode.cpp:1577

↓ 1 callersFunctionconvert_input_nn

(old_file, new_file)

tools/misc/convert_nnp.py:116

↓ 1 callersFunctionconvert_scaling_data

(old_file, new_file, data: Dict[int, List[ScalingData]])

tools/misc/convert_nnp.py:99

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