Functions — github.com/CompPhysVienna/n2p2

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Functions1,062 in github.com/CompPhysVienna/n2p2

⨍ Functions 1,062◇ Types & classes 263

Methodcalculate

src/libnnp/SymFncExpAngw.cpp:79

Methodcalculate

src/libnnp/SymFncCompAngw.cpp:76

Methodcalculate

TODO: Check if untested optimizations work correctly! TODO: Eventually change SF ordering, so angular compact function can be cached. Depending on cho

src/libnnp/SymGrpCompAngw.cpp:134

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/SymGrpCompRad.cpp:139

Methodcalculate

src/libnnp/SymFncCompRadWeighted.cpp:120

Methodcalculate

src/libnnp/SymFncExpRadWeighted.cpp:119

Methodcalculate

src/libnnp/SymFncCompAngnWeighted.cpp:72

Methodcalculate

src/libnnp/SymFncCompRad.cpp:125

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/SymGrpExpAngnWeighted.cpp:167

Methodcalculate

src/libnnp/SymFncCompAngwWeighted.cpp:72

Methodcalculate

src/libnnp/SymFncExpAngnWeighted.cpp:147

Methodcalculate

src/libnnp/SymFncExpRad.cpp:124

Methodcalculate

src/libnnp/SymFncExpAngn.cpp:79

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/SymGrpExpAngn.cpp:156

Methodcalculate

src/libnnp/SymFncCompAngn.cpp:76

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/SymGrpExpAngw.cpp:156

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/SymGrpCompRadWeighted.cpp:122

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/SymGrpExpRadWeighted.cpp:138

MethodcalculateAngularPart

src/libnnp/SymFncBaseCompAng.cpp:185

MethodcalculateAngularPart

src/libnnp/SymFncBaseCompAngWeighted.cpp:164

MethodcalculateAngularPart

src/libnnp/SymFncCompRadWeighted.cpp:197

MethodcalculateAngularPart

src/libnnp/SymFncExpRadWeighted.cpp:208

MethodcalculateAngularPart

src/libnnp/SymFncCompRad.cpp:217

MethodcalculateAngularPart

src/libnnp/SymFncExpAngnWeighted.cpp:333

MethodcalculateAngularPart

src/libnnp/SymFncBaseExpAng.cpp:174

MethodcalculateAtomicNeuralNetworks

src/libnnpif/CabanaMD/ModeCabana_impl.h:836

MethodcalculateCharge

src/libnnp/Mode.cpp:1379

MethodcalculateD2EdGdc

src/libnnp/NeuralNetwork.cpp:657

MethodcalculateDEdb

src/libnnp/NeuralNetwork.cpp:591

MethodcalculateDxdG

src/libnnp/NeuralNetwork.cpp:626

MethodcalculateError

src/libnnptrain/Training.cpp:1246

MethodcalculateErrorEpoch

src/libnnptrain/Training.cpp:1425

MethodcalculateForces

src/libnnpif/CabanaMD/ModeCabana_impl.h:932

MethodcalculateInverseBox

src/libnnp/Structure.cpp:408

MethodcalculatePbcCopies

src/libnnp/Structure.cpp:375

MethodcalculateRadialPart

src/libnnp/SymFncBaseCompAng.cpp:178

MethodcalculateRadialPart

src/libnnp/SymFncBaseCompAngWeighted.cpp:157

MethodcalculateRadialPart

src/libnnp/SymFncCompRadWeighted.cpp:190

MethodcalculateRadialPart

src/libnnp/SymFncExpRadWeighted.cpp:201

MethodcalculateRadialPart

src/libnnp/SymFncCompRad.cpp:210

MethodcalculateRadialPart

src/libnnp/SymFncExpAngnWeighted.cpp:325

MethodcalculateRadialPart

src/libnnp/SymFncBaseExpAng.cpp:166

MethodcalculateSymmetryFunctionGroups

src/libnnpif/CabanaMD/ModeCabana_impl.h:607

MethodcalculateSymmetryFunctionGroups

src/libnnp/Element.cpp:449

MethodcalculateSymmetryFunctions

src/libnnp/Element.cpp:425

MethodcalculateVolume

src/libnnp/Structure.cpp:436

MethodcalculateWeightDerivatives

src/libnnptrain/Training.cpp:2752

MethodchangeLengthUnit

src/libnnp/SymFncBaseCompAng.cpp:116

MethodchangeLengthUnit

src/libnnp/SymFncBaseCompAngWeighted.cpp:103

MethodchangeLengthUnit

src/libnnp/SymFncCompRadWeighted.cpp:97

MethodchangeLengthUnit

src/libnnp/SymFncExpRadWeighted.cpp:94

MethodchangeLengthUnit

src/libnnp/SymFncCompRad.cpp:101

MethodchangeLengthUnit

src/libnnp/SymFncExpAngnWeighted.cpp:119

MethodchangeLengthUnit

src/libnnp/SymFncBaseExpAng.cpp:95

MethodcheckRelevantElement

src/libnnp/SymFncBaseCompAng.cpp:190

MethodcheckRelevantElement

src/libnnp/SymFncBaseCompAngWeighted.cpp:169

MethodcheckRelevantElement

src/libnnp/SymFncCompRadWeighted.cpp:202

MethodcheckRelevantElement

src/libnnp/SymFncExpRadWeighted.cpp:213

MethodcheckRelevantElement

src/libnnp/SymFncCompRad.cpp:222

MethodcheckRelevantElement

src/libnnp/SymFncExpAngnWeighted.cpp:338

MethodcheckRelevantElement

src/libnnp/SymFncBaseExpAng.cpp:179

MethodcheckSelectionMode

src/libnnptrain/Training.cpp:1961

src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp.cpp:186

MethodcollectDGdxia

src/libnnp/Atom.cpp:45

MethodcompareAtomicNumber

src/libnnp/ElementMap.h:150

FunctioncomparePointerTargets

src/libnnp/utility.h:158

MethodcompareSF

src/libnnpif/CabanaMD/ElementCabana_impl.h:205

src/interface/LAMMPS/src/ML-HDNNP/pair_hdnnp.cpp:81

Methodcompute_cutoff

src/libnnpif/CabanaMD/ModeCabana.h:284

MethodconvertToNormalizedUnits

src/libnnp/Mode.cpp:1570

src/libnnp/CompactFunction.h:154

src/libnnp/CutoffFunction.h:204

src/libnnp/CutoffFunction.cpp:194

src/libnnp/CutoffFunction.cpp:121

src/libnnp/CoreFunction.h:273

src/libnnp/CutoffFunction.h:227

src/libnnp/CoreFunction.h:194

src/libnnp/CoreFunction.h:211

src/libnnp/CoreFunction.h:230

src/libnnp/CoreFunction.h:250

src/libnnp/CutoffFunction.cpp:171

src/libnnp/CutoffFunction.cpp:149

test/python/test_ElementMap.py:5

src/libnnp/CompactFunction.h:148

src/libnnp/CutoffFunction.h:198

src/libnnp/CutoffFunction.cpp:187

src/libnnp/CutoffFunction.cpp:114

src/libnnp/CoreFunction.h:268

src/libnnp/CutoffFunction.h:222

src/libnnp/CoreFunction.h:189

src/libnnp/CoreFunction.h:206

src/libnnp/CoreFunction.h:224

src/libnnp/CoreFunction.h:243

src/libnnp/CutoffFunction.cpp:165

src/libnnp/CutoffFunction.cpp:143

src/libnnp/CompactFunction.h:160

src/libnnp/CutoffFunction.h:210

src/libnnp/CutoffFunction.cpp:201

src/libnnp/CutoffFunction.cpp:128

src/libnnp/CoreFunction.h:279

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