File List

Here is a list of all documented files with brief descriptions:

[detail level 12345678]

src
Sparrow
App
CalculationHandler.cpp
CalculationHandler.h
CommandLineOptions.cpp
CommandLineOptions.h
IRSpectroscopy.cpp
main.cpp
RTSpectroscopyDriver.cpp
SparrowInitializer.cpp
SparrowInitializer.h
Embed
Basisfile.cpp
Basisfile.h
Common.h
DftbParameterSet.cpp
DftbParameterSet.h
embed.cpp
Indent.h
NddoParameters.cpp
NddoParameters.h
Sparrow
Implementations
Dftb
Dftb0
Wrapper
DFTB0MethodWrapper.cpp
DFTB0MethodWrapper.h
DFTB0Settings.h
DFTB0.cpp
DFTB0.h
Dftb2
Wrapper
DFTB2MethodWrapper.cpp
DFTB2MethodWrapper.h
DFTB2Settings.h
DFTB2.cpp
DFTB2.h
Dftb3
Wrapper
DFTB3MethodWrapper.cpp
DFTB3MethodWrapper.h
DFTB3Settings.h
DFTB3.cpp
DFTB3.h
TimeDependent
LinearResponse
BasisPruner.cpp
BasisPruner.h
OrderedInput.h
TDDFTBCalculator.cpp
TDDFTBCalculator.h	Top class responsible for TDDFTB calculations of excited states
TDDFTBData.h
TDDFTBEigenvalueSolver.h
TDDFTBSettings.h
TDDFTBSigmaVectorEvaluator.cpp
TDDFTBSigmaVectorEvaluator.h
Utils
DipoleUtils
DFTBDipoleMatrixCalculator.cpp
DFTBDipoleMatrixCalculator.h
DFTBDipoleMomentCalculator.cpp
DFTBDipoleMomentCalculator.h
TransitionChargesCalculator.cpp
TransitionChargesCalculator.h
DensityGuess.cpp
DensityGuess.h
DFTBCommon.cpp
DFTBCommon.h
Overlap.cpp
Overlap.h
PairwiseRepulsion.cpp
PairwiseRepulsion.h
Repulsion.cpp
Repulsion.h
RepulsionParameters.h
ScfFock.cpp
ScfFock.h
SDFTB.cpp
SDFTB.h
SecondOrderFock.cpp
SecondOrderFock.h
SKAtom.cpp
SKAtom.h
SkfParser.cpp
SkfParser.h
SKPair.cpp
SKPair.h
ThirdOrderFock.cpp
ThirdOrderFock.h
ZeroOrderFock.cpp
ZeroOrderFock.h
ZeroOrderMatricesCalculator.cpp
ZeroOrderMatricesCalculator.h
DFTBMethodWrapper.cpp
DFTBMethodWrapper.h	This function hides the templated generic function in
ParameterSet.cpp
ParameterSet.h
Nddo
Am1
Wrapper
AM1Settings.h
AM1TypeMethodWrapper.cpp
AM1TypeMethodWrapper.h
AM1Method.cpp
AM1Method.h
AM1PairwiseRepulsion.cpp
AM1PairwiseRepulsion.h
AM1RepulsionEnergy.cpp
AM1RepulsionEnergy.h
Mndo
Wrapper
MNDOMethodWrapper.cpp
MNDOMethodWrapper.h
MNDOSettings.h
MNDOMethod.cpp
MNDOMethod.h
MNDOPairwiseRepulsion.cpp
MNDOPairwiseRepulsion.h
MNDORepulsionEnergy.cpp
MNDORepulsionEnergy.h
Pm6
Wrapper
PM6MethodWrapper.cpp
PM6MethodWrapper.h
PM6Settings.h
PM6Method.cpp
PM6Method.h
PM6PairwiseRepulsion.cpp
PM6PairwiseRepulsion.h
PM6RepulsionEnergy.cpp
PM6RepulsionEnergy.h
TimeDependent
LinearResponse
CISData.h
CISLinearResponseTimeDependentCalculator.cpp
CISLinearResponseTimeDependentCalculator.h	Top class responsible for CIS calculations of excited states. This class calculates the CIS excited states via a direct algorithm to avoid the O(N^5) 4-index transformation. This class works for all the NDDO methods implemented in Sparrow: MNDO, AM1, PM3, RM1, PM6
CISMatrixAOFockBuilder.cpp
CISMatrixAOFockBuilder.h
CISMatrixAOFockBuilderFactory.h
CISPseudoDensityBuilder.cpp
CISPseudoDensityBuilder.h
CISSettings.h
CISSigmaVectorEvaluator.cpp
CISSigmaVectorEvaluator.h
CISSpinContaminator.cpp
CISSpinContaminator.h
Utils
DipoleUtils
AnalyticalDipoleIntegralOverGTOsCalculator.cpp
AnalyticalDipoleIntegralOverGTOsCalculator.h
AtomPairDipole.cpp
AtomPairDipole.h
GTODipoleMatrixBlock.cpp
GTODipoleMatrixBlock.h
NDDODipoleMatrixCalculator.cpp
NDDODipoleMatrixCalculator.h
NDDODipoleMomentCalculator.cpp
NDDODipoleMomentCalculator.h
IntegralsEvaluationUtils
AtomPairOverlap.cpp
AtomPairOverlap.h
ChargesInMultipoles.cpp
ChargesInMultipoles.h
GeneralTypes.cpp
GeneralTypes.h
Global2c2eMatrix.cpp
Global2c2eMatrix.h
Global2c2eTerms.cpp
Global2c2eTerms.h
GTOOverlapMatrixBlock.cpp
GTOOverlapMatrixBlock.h
Local2c2eIntegralCalculator.cpp
Local2c2eIntegralCalculator.h
Local2c2eMatrix.cpp
Local2c2eMatrix.h
MMTermCreator.cpp
MMTermCreator.h
MultipoleCharge.h
MultipoleChargePair.cpp
MultipoleChargePair.h
MultipoleMultipoleInteraction.h
MultipoleMultipoleInteractionContainer.cpp
MultipoleMultipoleInteractionContainer.h
MultipoleMultipoleTerm.h
multipoleTypes.cpp
multipoleTypes.h
oneCenterIntegralContainer.cpp
oneCenterIntegralContainer.h
oneCenterSlaterIntegral.cpp
oneCenterSlaterIntegral.h
OneCenterTwoElectronCalculator.cpp
OneCenterTwoElectronCalculator.h
OneCenterTwoElectronIntegralExpression.h
oneCenterTwoElectronIntegrals.cpp
oneCenterTwoElectronIntegrals.h
OrbitalRotation.cpp
OrbitalRotation.h
OverlapMatrix.cpp
OverlapMatrix.h
TwoCenterIntegralContainer.cpp
TwoCenterIntegralContainer.h
TwoElectronIntegralIndexes.cpp
TwoElectronIntegralIndexes.h
VuvB.cpp
VuvB.h
zeroLocal2c2eIntegrals.cpp
zeroLocal2c2eIntegrals.h
ParameterUtils
AtomicParameters.h
ChargeSeparationParameter.cpp
ChargeSeparationParameter.h
DiatomicParameters.h
ElementPairParameters.h
ElementParameters.h
KlopmanParameter.cpp
KlopmanParameter.h
PM6DiatomicParameters.h
PrincipalQuantumNumbers.cpp
PrincipalQuantumNumbers.h
RawParameterProcessor.cpp
RawParameterProcessor.h
SlaterCondonParameters.cpp
SlaterCondonParameters.h
FockMatrix.cpp
FockMatrix.h
NDDODensityGuess.cpp
NDDODensityGuess.h
NDDOElectronicEnergyCalculator.cpp
NDDOElectronicEnergyCalculator.h
NDDOInitializer.cpp
NDDOInitializer.h
OneElectronMatrix.cpp
OneElectronMatrix.h
TwoElectronMatrix.cpp
TwoElectronMatrix.h
ConstexprParameters.h
NDDOMethodWrapper.cpp
NDDOMethodWrapper.h
Parameters.cpp
Parameters.h
RealTimeSpectroscopy
IR
IntensitiesCalculator.cpp
IntensitiesCalculator.h
IRCalculator.cpp
IRCalculator.h
Tests
ARealTimeSpectroscopyTest.cpp
Utils
LineWidthGenerator.cpp
LineWidthGenerator.h
Observers.h
Spectrum.h
UvVis
UvVisCalculator.cpp
UvVisCalculator.h
SpectroscopySettings.h
TimeDependent
DiagonalPreconditionerEvaluator.cpp
DiagonalPreconditionerEvaluator.h
GuessPropagator.h
LinearResponseCalculator.h
LinearResponseData.h
LinearResponseSettings.h
OrderTag.h
TimeDependentUtils.h
DipoleMatrixCalculator.h
DipoleMomentCalculator.h
Exceptions.h
GenericMethodWrapper.cpp
GenericMethodWrapper.h
MoldenFileGenerator.cpp
MoldenFileGenerator.h
OrbitalSteeringCalculator.h
OrbitalSteeringSettings.h
PostScfCorrections.cpp
PostScfCorrections.h
Sto6gParameters.h
Resources
Am1
parameters.cpp
STO-6G.cpp
Dftb
3ob-2-1
Parameters.cpp
Parameters.h
3ob-3-1
Parameters.cpp
Parameters.h
borg-0-1
Parameters.cpp
Parameters.h
hyb-0-2
Parameters.cpp
Parameters.h
mio-0-1
Parameters.cpp
Parameters.h
mio-1-1
Parameters.cpp
Parameters.h
trans3d-0-1
Parameters.cpp
Parameters.h
znorg-0-1
Parameters.cpp
Parameters.h
ParameterSets.cpp
ParameterSets.h
STO-6G.cpp
Mndo
parameters.cpp
STO-6G.cpp
Pm3
parameters.cpp
STO-6G.cpp
Pm6
parameters.cpp
STO-6G.cpp
Rm1
parameters.cpp
STO-6G.cpp
StatesHandling
SparrowState.h
SparrowModule.cpp
SparrowModule.h
Tests
Dipole
MopacDipoleTest.cpp
SlowDipoleTest.cpp
StandardDipoleTest.cpp
MethodsTests
Am1
AM1RepulsionEnergyTest.cpp
AM1Test.cpp
Dftb
DFTB0Test.cpp
DFTB2Test.cpp
DFTB3Test.cpp
Mndo
MNDORepulsionEnergyTest.cpp
MNDOTest.cpp
Pm6
PM6RepulsionEnergyTest.cpp
PM6Test.cpp
DFTBStatesHandlerTest.cpp
MoldenFileGeneratorTest.cpp
NDDOStatesHandlerTest.cpp
Nddo
AtomicParametersTest.cpp
AtomPairOverlapMatrixTest.cpp
ChargePairTest.cpp
ChargesInMultipolesTest.cpp
LocalIntegralTest.cpp
MultipoleChargeTest.cpp
MultipoleParametersTest.cpp
oneCenterSlaterIntegralTest.cpp
oneCenterTwoElectronIntegralsTest.cpp
OverlapMatrixBlockTest.cpp
OverlapMatrixTest.cpp
PairwiseParametersTest.cpp
RawParametersProcessingTest.cpp
SlaterCondonTest.cpp
Sto6gBasisTest.cpp
VuvBMatrixTest.cpp
TimeDependent
BasisPruningTest.cpp
CISTestCalculation.cpp
SlowExcitedStatesTest.cpp
TDDFTBTest.cpp
GlobalSetup.cpp