File List

Here is a list of all files with brief descriptions:

[detail level 1234]

▼ src
► algorithms
► cc4s
DefineHolesAndParticles.cxx
DefineHolesAndParticles.hpp
► sthamiltonian
wabcijk.cxx
wabij.cxx
Algorithm.cxx
Algorithm.hpp
ApproximateCoulombVertex.cxx
ApproximateCoulombVertex.hpp
ApproximateParticleHoleCoulombVertex.cxx
ApproximateParticleHoleCoulombVertex.hpp
BasisSetExtrapolation.cxx
BasisSetExtrapolation.hpp
CcsdDiagrammaticDecomposition.cxx
CcsdDiagrammaticDecomposition.hpp
CcsdEnergyFromCoulombIntegrals.cxx
CcsdEnergyFromCoulombIntegrals.hpp
CcsdEnergyFromCoulombIntegralsReference.cxx
CcsdEnergyFromCoulombIntegralsReference.hpp
CcsdEquationOfMotionDavidson.cxx
CcsdEquationOfMotionDavidson.hpp
CcsdPerturbativeTriples.cxx
CcsdPerturbativeTriples.hpp
CcsdPerturbativeTriplesComplex.cxx
CcsdPerturbativeTriplesComplex.hpp
CcsdPreconditioner.cxx
CcsdPreconditioner.hpp
CcsdtEnergyFromCoulombIntegrals.cxx
CcsdtEnergyFromCoulombIntegrals.hpp
CcsdtEquationOfMotionDavidson.cxx
CcsdtEquationOfMotionDavidson.hpp
ClusterSinglesDoublesAlgorithm.cxx
ClusterSinglesDoublesAlgorithm.hpp
ClusterSinglesDoublesTriplesAlgorithm.cxx
ClusterSinglesDoublesTriplesAlgorithm.hpp
ClusterSinglesDoublesTriplesQuadruplesAlgorithm.cxx
ClusterSinglesDoublesTriplesQuadruplesAlgorithm.hpp
ComplexTensorContraction.cxx
ComplexTensorContraction.hpp
ComplexTensorNorm.cxx
ComplexTensorNorm.hpp
ComplexTensorReader.cxx
ComplexTensorReader.hpp
ComplexTensorSum.cxx
ComplexTensorSum.hpp
ComplexTensorWriter.cxx
ComplexTensorWriter.hpp
CoulombIntegralsFromGaussian.cxx
CoulombIntegralsFromGaussian.hpp
CoulombIntegralsFromRotatedCoulombIntegrals.cxx
CoulombIntegralsFromRotatedCoulombIntegrals.hpp
CoulombIntegralsFromVertex.cxx
CoulombIntegralsFromVertex.hpp
CoulombVertexDecomposition.cxx
CoulombVertexDecomposition.hpp
CoulombVertexFromFactors.cxx
CoulombVertexFromFactors.hpp
CoulombVertexReader.cxx
CoulombVertexReader.hpp
CoulombVertexSingularVectors.cxx
CoulombVertexSingularVectors.hpp
Delete.cxx
Delete.hpp
DoublesAmplitudesDecomposition.cxx
DoublesAmplitudesDecomposition.hpp
DoublesAmplitudesFromVertex.cxx
DoublesAmplitudesFromVertex.hpp
DrccdEnergyFromCoulombIntegrals.cxx
DrccdEnergyFromCoulombIntegrals.hpp
Exit.cxx
Exit.hpp
FcidumpReader.cxx
FcidumpReader.hpp
FcidumpWriter.cxx
FcidumpWriter.hpp
FiniteSizeCorrection.cxx
FiniteSizeCorrection.hpp
FockMatrixFromCoulombIntegrals.cxx
FockMatrixFromCoulombIntegrals.hpp
FromComplexTensor.cxx
FromComplexTensor.hpp
GenerateRandomComplexMatrix.cxx
GenerateRandomComplexMatrix.hpp
GenerateRandomMatrix.cxx
GenerateRandomMatrix.hpp
GenerateRandomTensor.cxx
GenerateRandomTensor.hpp
HartreeFockFromCoulombIntegrals.cxx
HartreeFockFromCoulombIntegrals.hpp
HartreeFockFromGaussian.cxx
HartreeFockFromGaussian.hpp
MeanCorrelationHoleDepth.cxx
MeanCorrelationHoleDepth.hpp
MoReader.cxx
MoReader.hpp
Mp2NaturalOrbitals.cxx
Mp2NaturalOrbitals.hpp
NaturalTransitionOrbitalsFromRhoAI.cxx
NaturalTransitionOrbitalsFromRhoAI.hpp
Nop.cxx
Nop.hpp
NuclearRepulsionEnergy.cxx
NuclearRepulsionEnergy.hpp
OneBodyFromGaussian.cxx
OneBodyFromGaussian.hpp
OneBodyReducedDensityMatrix.hpp
OneBodyRotation.cxx
OneBodyRotation.hpp
ParenthesisTriples.cxx
ParenthesisTriples.hpp
ParticleHoleCoulombIntegrals.cxx
ParticleHoleCoulombIntegrals.hpp
ParticleHoleCoulombVertexDecomposition.cxx
ParticleHoleCoulombVertexDecomposition.hpp
ParticleHoleCoulombVertexFromFactors.cxx
ParticleHoleCoulombVertexFromFactors.hpp
ParticleHoleCoulombVertexReader.cxx
ParticleHoleCoulombVertexReader.hpp
ParticleHoleCoulombVertexSingularVectors.cxx
ParticleHoleCoulombVertexSingularVectors.hpp
PerturbativeTriples.cxx
PerturbativeTriples.hpp
PQRSCoulombIntegralsToVertex.cxx
PQRSCoulombIntegralsToVertex.hpp
PseudoInverse.cxx
PseudoInverse.hpp
Read.cxx
Read.hpp
SimilarityTransformedHamiltonian.cxx
SimilarityTransformedHamiltonian.hpp
SingleParticleOccupancies.cxx
SingleParticleOccupancies.hpp
SliceCoulombVertex.cxx
SliceCoulombVertex.hpp
StantonIntermediatesUCCSD.cxx
StantonIntermediatesUCCSD.hpp
TensorAntisymmetrizer.cxx
TensorAntisymmetrizer.hpp
TensorContraction.cxx
TensorContraction.hpp
TensorGetMax.cxx
TensorGetMax.hpp
TensorNorm.cxx
TensorNorm.hpp
TensorReader.cxx
TensorReader.hpp
TensorReduceijij.cxx
TensorReduceijij.hpp
TensorSlicer.cxx
TensorSlicer.hpp
TensorSum.cxx
TensorSum.hpp
TensorUnrestricter.cxx
TensorUnrestricter.hpp
TensorWriter.cxx
TensorWriter.hpp
UccsdAmplitudesFromCoulombIntegrals.cxx
UccsdAmplitudesFromCoulombIntegrals.hpp
UCcsdEAEquationOfMotionDavidson.cxx
UCcsdEAEquationOfMotionDavidson.hpp
UCcsdIPEquationOfMotionDavidson.cxx
UCcsdIPEquationOfMotionDavidson.hpp
UccsdtAmplitudesFromCoulombIntegrals.cxx
UccsdtAmplitudesFromCoulombIntegrals.hpp
UccsdtqAmplitudesFromCoulombIntegrals.cxx
UccsdtqAmplitudesFromCoulombIntegrals.hpp
UegVertexGenerator.cxx
UegVertexGenerator.hpp
UnrestrictedCIS.cxx
UnrestrictedCIS.hpp
UnrestrictedEquationOfMotionSinglesFromRpa.cxx
UnrestrictedEquationOfMotionSinglesFromRpa.hpp
UPerturbativeTriples.cxx
UPerturbativeTriples.hpp
UrpaAmplitudesFromCoulombIntegrals.cxx
UrpaAmplitudesFromCoulombIntegrals.hpp
► extern
Blacs.hpp
Lapack.hpp
ScaLapack.hpp
► math
CanonicalPolyadicDecomposition.cxx
CanonicalPolyadicDecomposition.hpp
Complex.hpp
ComplexTensor.cxx
ComplexTensor.hpp
EigenSystemDavidson.hpp
Float.hpp
FockVector.hpp
Integration.hpp
Interpolation.hpp
IterativePseudoInverse.cxx
IterativePseudoInverse.hpp
MathFunctions.cxx
MathFunctions.hpp
Permutation.hpp
PseudoInverseHermitianSvd.cxx
PseudoInverseHermitianSvd.hpp
PseudoInverseSvd.cxx
PseudoInverseSvd.hpp
RandomGenerator.hpp
RandomTensor.hpp
RegularizedAlternatingLeastSquares.cxx
RegularizedAlternatingLeastSquares.hpp
Vector.hpp
► mixers
DiisMixer.cxx
DiisMixer.hpp
LinearMixer.cxx
LinearMixer.hpp
Mixer.cxx
Mixer.hpp
► nwchem
BasisParser.cxx
BasisParser.hpp
MovecsParser.cxx
MovecsParser.hpp
► turbomole
MosParser.cxx
MosParser.hpp
► util
AngularMomentum.cxx
AngularMomentum.hpp
BasisSet.cxx
BasisSet.hpp
BinaryTensorFormat.hpp
BlacsWorld.cxx
BlacsWorld.hpp
Config.hpp
CTF.hpp
CtfMachineTensor.hpp
Documentation.hpp
Emitter.cxx
Emitter.hpp
Exception.hpp
FlopsCounter.cxx
FlopsCounter.hpp
Integrals.hpp
LapackGeneralEigenSystem.hpp
LapackInverse.hpp
LapackMatrix.hpp
Libint.hpp
LineNumberStream.hpp
Log.cxx
Log.hpp
MpiCommunicator.hpp
Parsing.cxx
Parsing.hpp
RangeParser.hpp
ScaLapackHermitianEigenSystem.hpp
ScaLapackHermitianEigenSystemDc.hpp
ScaLapackMatrix.cxx
ScaLapackMatrix.hpp
ScaLapackSingularValueDecomposition.hpp
Scanner.hpp
SharedPointer.hpp
SlicedCtfTensor.hpp
SourceLocation.hpp
StaticAssert.hpp
Tensor.hpp
TensorIo.cxx
TensorIo.hpp
Time.hpp
Timer.cxx
Timer.hpp
XyzParser.hpp
Yaml.hpp
► vendor
► gte
TricubicInterpolation.hpp
TrilinearInterpolation.hpp
CLI11.hpp
filesystem.hpp
Data.cxx
Data.hpp
DryTensor.cxx
DryTensor.hpp
Options.cxx
Options.hpp
Parser.cxx
Parser.hpp
Sisi4s.cxx
Sisi4s.hpp