trexio-hs

Copyright	Phillip Seeber 2024
License	BSD-3-Clause
Maintainer	[email protected]
Stability	experimental
Portability	POSIX
Safe Haskell	None
Language	GHC2021

TREXIO.HighLevel

Description

Synopsis

deleteAmplitude :: MonadIO m => Trexio -> m ()
hasAmplitudeDouble :: MonadIO m => Trexio -> m Bool
readAmplitudeDouble :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeAmplitudeDouble :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasAmplitudeDoubleExp :: MonadIO m => Trexio -> m Bool
readAmplitudeDoubleExp :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeAmplitudeDoubleExp :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasAmplitudeQuadruple :: MonadIO m => Trexio -> m Bool
readAmplitudeQuadruple :: MonadIO m => Trexio -> m (CooArray U (IxN 8) Double)
writeAmplitudeQuadruple :: MonadIO m => Trexio -> CooArray U (IxN 8) Double -> m ()
hasAmplitudeQuadrupleExp :: MonadIO m => Trexio -> m Bool
readAmplitudeQuadrupleExp :: MonadIO m => Trexio -> m (CooArray U (IxN 8) Double)
writeAmplitudeQuadrupleExp :: MonadIO m => Trexio -> CooArray U (IxN 8) Double -> m ()
hasAmplitudeSingle :: MonadIO m => Trexio -> m Bool
readAmplitudeSingle :: MonadIO m => Trexio -> m (CooArray U Ix2 Double)
writeAmplitudeSingle :: MonadIO m => Trexio -> CooArray U Ix2 Double -> m ()
hasAmplitudeSingleExp :: MonadIO m => Trexio -> m Bool
readAmplitudeSingleExp :: MonadIO m => Trexio -> m (CooArray U Ix2 Double)
writeAmplitudeSingleExp :: MonadIO m => Trexio -> CooArray U Ix2 Double -> m ()
hasAmplitudeTriple :: MonadIO m => Trexio -> m Bool
readAmplitudeTriple :: MonadIO m => Trexio -> m (CooArray U (IxN 6) Double)
writeAmplitudeTriple :: MonadIO m => Trexio -> CooArray U (IxN 6) Double -> m ()
hasAmplitudeTripleExp :: MonadIO m => Trexio -> m Bool
readAmplitudeTripleExp :: MonadIO m => Trexio -> m (CooArray U (IxN 6) Double)
writeAmplitudeTripleExp :: MonadIO m => Trexio -> CooArray U (IxN 6) Double -> m ()
deleteAo :: MonadIO m => Trexio -> m ()
hasAoCartesian :: MonadIO m => Trexio -> m Bool
readAoCartesian :: MonadIO m => Trexio -> m Int
writeAoCartesian :: MonadIO m => Trexio -> Int -> m ()
hasAoNormalization :: MonadIO m => Trexio -> m Bool
readAoNormalization :: MonadIO m => Trexio -> m (Vector S Double)
writeAoNormalization :: MonadIO m => Trexio -> Vector S Double -> m ()
hasAoNum :: MonadIO m => Trexio -> m Bool
readAoNum :: MonadIO m => Trexio -> m Int
writeAoNum :: MonadIO m => Trexio -> Int -> m ()
hasAoShell :: MonadIO m => Trexio -> m Bool
readAoShell :: MonadIO m => Trexio -> m (Vector S Int)
writeAoShell :: MonadIO m => Trexio -> Vector S Int -> m ()
deleteAo1eInt :: MonadIO m => Trexio -> m ()
hasAo1eIntCoreHamiltonian :: MonadIO m => Trexio -> m Bool
readAo1eIntCoreHamiltonian :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntCoreHamiltonian :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasAo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> m Bool
readAo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasAo1eIntEcp :: MonadIO m => Trexio -> m Bool
readAo1eIntEcp :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntEcp :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasAo1eIntEcpIm :: MonadIO m => Trexio -> m Bool
readAo1eIntEcpIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntEcpIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasAo1eIntKinetic :: MonadIO m => Trexio -> m Bool
readAo1eIntKinetic :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntKinetic :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasAo1eIntKineticIm :: MonadIO m => Trexio -> m Bool
readAo1eIntKineticIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntKineticIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasAo1eIntOverlap :: MonadIO m => Trexio -> m Bool
readAo1eIntOverlap :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntOverlap :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasAo1eIntOverlapIm :: MonadIO m => Trexio -> m Bool
readAo1eIntOverlapIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntOverlapIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasAo1eIntPotentialNE :: MonadIO m => Trexio -> m Bool
readAo1eIntPotentialNE :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntPotentialNE :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasAo1eIntPotentialNEIm :: MonadIO m => Trexio -> m Bool
readAo1eIntPotentialNEIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeAo1eIntPotentialNEIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
deleteAo2eInt :: MonadIO m => Trexio -> m ()
hasAo2eIntEri :: MonadIO m => Trexio -> m Bool
readAo2eIntEri :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeAo2eIntEri :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasAo2eIntEriCholesky :: MonadIO m => Trexio -> m Bool
readAo2eIntEriCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double)
writeAo2eIntEriCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m ()
hasAo2eIntEriCholeskyNum :: MonadIO m => Trexio -> m Bool
readAo2eIntEriCholeskyNum :: MonadIO m => Trexio -> m Int
writeAo2eIntEriCholeskyNum :: MonadIO m => Trexio -> Int -> m ()
hasAo2eIntEriLr :: MonadIO m => Trexio -> m Bool
readAo2eIntEriLr :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeAo2eIntEriLr :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasAo2eIntEriLrCholesky :: MonadIO m => Trexio -> m Bool
readAo2eIntEriLrCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double)
writeAo2eIntEriLrCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m ()
hasAo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> m Bool
readAo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> m Int
writeAo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> Int -> m ()
deleteBasis :: MonadIO m => Trexio -> m ()
hasBasisCoefficient :: MonadIO m => Trexio -> m Bool
readBasisCoefficient :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisCoefficient :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisCoefficientIm :: MonadIO m => Trexio -> m Bool
readBasisCoefficientIm :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisCoefficientIm :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisECut :: MonadIO m => Trexio -> m Bool
readBasisECut :: MonadIO m => Trexio -> m Double
writeBasisECut :: MonadIO m => Trexio -> Double -> m ()
hasBasisExponent :: MonadIO m => Trexio -> m Bool
readBasisExponent :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisExponent :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisExponentIm :: MonadIO m => Trexio -> m Bool
readBasisExponentIm :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisExponentIm :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisInterpCoeffCnt :: MonadIO m => Trexio -> m Bool
readBasisInterpCoeffCnt :: MonadIO m => Trexio -> m Int
writeBasisInterpCoeffCnt :: MonadIO m => Trexio -> Int -> m ()
hasBasisInterpolatorGrad :: MonadIO m => Trexio -> m Bool
readBasisInterpolatorGrad :: MonadIO m => Trexio -> m (Matrix S Double)
writeBasisInterpolatorGrad :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasBasisInterpolatorKind :: MonadIO m => Trexio -> m Bool
readBasisInterpolatorKind :: MonadIO m => Trexio -> m Text
writeBasisInterpolatorKind :: MonadIO m => Trexio -> Text -> m ()
hasBasisInterpolatorLap :: MonadIO m => Trexio -> m Bool
readBasisInterpolatorLap :: MonadIO m => Trexio -> m (Matrix S Double)
writeBasisInterpolatorLap :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasBasisInterpolatorPhi :: MonadIO m => Trexio -> m Bool
readBasisInterpolatorPhi :: MonadIO m => Trexio -> m (Matrix S Double)
writeBasisInterpolatorPhi :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasBasisNaoGridGrad :: MonadIO m => Trexio -> m Bool
readBasisNaoGridGrad :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisNaoGridGrad :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisNaoGridLap :: MonadIO m => Trexio -> m Bool
readBasisNaoGridLap :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisNaoGridLap :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisNaoGridNum :: MonadIO m => Trexio -> m Bool
readBasisNaoGridNum :: MonadIO m => Trexio -> m Int
writeBasisNaoGridNum :: MonadIO m => Trexio -> Int -> m ()
hasBasisNaoGridPhi :: MonadIO m => Trexio -> m Bool
readBasisNaoGridPhi :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisNaoGridPhi :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisNaoGridRadius :: MonadIO m => Trexio -> m Bool
readBasisNaoGridRadius :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisNaoGridRadius :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisNaoGridSize :: MonadIO m => Trexio -> m Bool
readBasisNaoGridSize :: MonadIO m => Trexio -> m (Vector S Int)
writeBasisNaoGridSize :: MonadIO m => Trexio -> Vector S Int -> m ()
hasBasisNaoGridStart :: MonadIO m => Trexio -> m Bool
readBasisNaoGridStart :: MonadIO m => Trexio -> m (Vector S Int)
writeBasisNaoGridStart :: MonadIO m => Trexio -> Vector S Int -> m ()
hasBasisNucleusIndex :: MonadIO m => Trexio -> m Bool
readBasisNucleusIndex :: MonadIO m => Trexio -> m (Vector S Int)
writeBasisNucleusIndex :: MonadIO m => Trexio -> Vector S Int -> m ()
hasBasisOscillationArg :: MonadIO m => Trexio -> m Bool
readBasisOscillationArg :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisOscillationArg :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisOscillationKind :: MonadIO m => Trexio -> m Bool
readBasisOscillationKind :: MonadIO m => Trexio -> m Text
writeBasisOscillationKind :: MonadIO m => Trexio -> Text -> m ()
hasBasisPrimFactor :: MonadIO m => Trexio -> m Bool
readBasisPrimFactor :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisPrimFactor :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisPrimNum :: MonadIO m => Trexio -> m Bool
readBasisPrimNum :: MonadIO m => Trexio -> m Int
writeBasisPrimNum :: MonadIO m => Trexio -> Int -> m ()
hasBasisRPower :: MonadIO m => Trexio -> m Bool
readBasisRPower :: MonadIO m => Trexio -> m (Vector S Int)
writeBasisRPower :: MonadIO m => Trexio -> Vector S Int -> m ()
hasBasisShellAngMom :: MonadIO m => Trexio -> m Bool
readBasisShellAngMom :: MonadIO m => Trexio -> m (Vector S Int)
writeBasisShellAngMom :: MonadIO m => Trexio -> Vector S Int -> m ()
hasBasisShellFactor :: MonadIO m => Trexio -> m Bool
readBasisShellFactor :: MonadIO m => Trexio -> m (Vector S Double)
writeBasisShellFactor :: MonadIO m => Trexio -> Vector S Double -> m ()
hasBasisShellIndex :: MonadIO m => Trexio -> m Bool
readBasisShellIndex :: MonadIO m => Trexio -> m (Vector S Int)
writeBasisShellIndex :: MonadIO m => Trexio -> Vector S Int -> m ()
hasBasisShellNum :: MonadIO m => Trexio -> m Bool
readBasisShellNum :: MonadIO m => Trexio -> m Int
writeBasisShellNum :: MonadIO m => Trexio -> Int -> m ()
hasBasisType :: MonadIO m => Trexio -> m Bool
readBasisType :: MonadIO m => Trexio -> m Text
writeBasisType :: MonadIO m => Trexio -> Text -> m ()
deleteCell :: MonadIO m => Trexio -> m ()
hasCellA :: MonadIO m => Trexio -> m Bool
readCellA :: MonadIO m => Trexio -> m (Vector S Double)
writeCellA :: MonadIO m => Trexio -> Vector S Double -> m ()
hasCellB :: MonadIO m => Trexio -> m Bool
readCellB :: MonadIO m => Trexio -> m (Vector S Double)
writeCellB :: MonadIO m => Trexio -> Vector S Double -> m ()
hasCellC :: MonadIO m => Trexio -> m Bool
readCellC :: MonadIO m => Trexio -> m (Vector S Double)
writeCellC :: MonadIO m => Trexio -> Vector S Double -> m ()
hasCellGA :: MonadIO m => Trexio -> m Bool
readCellGA :: MonadIO m => Trexio -> m (Vector S Double)
writeCellGA :: MonadIO m => Trexio -> Vector S Double -> m ()
hasCellGB :: MonadIO m => Trexio -> m Bool
readCellGB :: MonadIO m => Trexio -> m (Vector S Double)
writeCellGB :: MonadIO m => Trexio -> Vector S Double -> m ()
hasCellGC :: MonadIO m => Trexio -> m Bool
readCellGC :: MonadIO m => Trexio -> m (Vector S Double)
writeCellGC :: MonadIO m => Trexio -> Vector S Double -> m ()
hasCellTwoPi :: MonadIO m => Trexio -> m Bool
readCellTwoPi :: MonadIO m => Trexio -> m Int
writeCellTwoPi :: MonadIO m => Trexio -> Int -> m ()
deleteCsf :: MonadIO m => Trexio -> m ()
hasCsfCoefficient :: MonadIO m => Trexio -> m Bool
readCsfCoefficient :: MonadIO m => Trexio -> m (Vector S Double)
writeCsfCoefficient :: MonadIO m => Trexio -> Vector S Double -> m ()
hasCsfDetCoefficient :: MonadIO m => Trexio -> m Bool
readCsfDetCoefficient :: MonadIO m => Trexio -> m (CooArray U Ix2 Double)
writeCsfDetCoefficient :: MonadIO m => Trexio -> CooArray U Ix2 Double -> m ()
hasCsfNum :: MonadIO m => Trexio -> m Bool
readCsfNum :: MonadIO m => Trexio -> m Int
writeCsfNum :: MonadIO m => Trexio -> Int -> m ()
deleteDeterminant :: MonadIO m => Trexio -> m ()
hasDeterminantCoefficient :: MonadIO m => Trexio -> m Bool
readDeterminantCoefficient :: MonadIO m => Trexio -> m (Vector S Double)
writeDeterminantCoefficient :: MonadIO m => Trexio -> Vector S Double -> m ()
hasDeterminantList :: MonadIO m => Trexio -> m Bool
readDeterminantList :: MonadIO m => Trexio -> m (Matrix U (Bit, Bit))
writeDeterminantList :: MonadIO m => Trexio -> Matrix U (Bit, Bit) -> m ()
hasDeterminantNum :: MonadIO m => Trexio -> m Bool
readDeterminantNum :: MonadIO m => Trexio -> m Int
writeDeterminantNum :: MonadIO m => Trexio -> Int -> m ()
deleteEcp :: MonadIO m => Trexio -> m ()
hasEcpAngMom :: MonadIO m => Trexio -> m Bool
readEcpAngMom :: MonadIO m => Trexio -> m (Vector S Int)
writeEcpAngMom :: MonadIO m => Trexio -> Vector S Int -> m ()
hasEcpCoefficient :: MonadIO m => Trexio -> m Bool
readEcpCoefficient :: MonadIO m => Trexio -> m (Vector S Double)
writeEcpCoefficient :: MonadIO m => Trexio -> Vector S Double -> m ()
hasEcpExponent :: MonadIO m => Trexio -> m Bool
readEcpExponent :: MonadIO m => Trexio -> m (Vector S Double)
writeEcpExponent :: MonadIO m => Trexio -> Vector S Double -> m ()
hasEcpMaxAngMomPlus1 :: MonadIO m => Trexio -> m Bool
readEcpMaxAngMomPlus1 :: MonadIO m => Trexio -> m (Vector S Int)
writeEcpMaxAngMomPlus1 :: MonadIO m => Trexio -> Vector S Int -> m ()
hasEcpNucleusIndex :: MonadIO m => Trexio -> m Bool
readEcpNucleusIndex :: MonadIO m => Trexio -> m (Vector S Int)
writeEcpNucleusIndex :: MonadIO m => Trexio -> Vector S Int -> m ()
hasEcpNum :: MonadIO m => Trexio -> m Bool
readEcpNum :: MonadIO m => Trexio -> m Int
writeEcpNum :: MonadIO m => Trexio -> Int -> m ()
hasEcpPower :: MonadIO m => Trexio -> m Bool
readEcpPower :: MonadIO m => Trexio -> m (Vector S Int)
writeEcpPower :: MonadIO m => Trexio -> Vector S Int -> m ()
hasEcpZCore :: MonadIO m => Trexio -> m Bool
readEcpZCore :: MonadIO m => Trexio -> m (Vector S Int)
writeEcpZCore :: MonadIO m => Trexio -> Vector S Int -> m ()
deleteElectron :: MonadIO m => Trexio -> m ()
hasElectronDnNum :: MonadIO m => Trexio -> m Bool
readElectronDnNum :: MonadIO m => Trexio -> m Int
writeElectronDnNum :: MonadIO m => Trexio -> Int -> m ()
hasElectronNum :: MonadIO m => Trexio -> m Bool
readElectronNum :: MonadIO m => Trexio -> m Int
writeElectronNum :: MonadIO m => Trexio -> Int -> m ()
hasElectronUpNum :: MonadIO m => Trexio -> m Bool
readElectronUpNum :: MonadIO m => Trexio -> m Int
writeElectronUpNum :: MonadIO m => Trexio -> Int -> m ()
deleteGrid :: MonadIO m => Trexio -> m ()
hasGridAngCoord :: MonadIO m => Trexio -> m Bool
readGridAngCoord :: MonadIO m => Trexio -> m (Vector S Double)
writeGridAngCoord :: MonadIO m => Trexio -> Vector S Double -> m ()
hasGridAngNum :: MonadIO m => Trexio -> m Bool
readGridAngNum :: MonadIO m => Trexio -> m Int
writeGridAngNum :: MonadIO m => Trexio -> Int -> m ()
hasGridAngWeight :: MonadIO m => Trexio -> m Bool
readGridAngWeight :: MonadIO m => Trexio -> m (Vector S Double)
writeGridAngWeight :: MonadIO m => Trexio -> Vector S Double -> m ()
hasGridCoord :: MonadIO m => Trexio -> m Bool
readGridCoord :: MonadIO m => Trexio -> m (Vector S Double)
writeGridCoord :: MonadIO m => Trexio -> Vector S Double -> m ()
hasGridDescription :: MonadIO m => Trexio -> m Bool
readGridDescription :: MonadIO m => Trexio -> m Text
writeGridDescription :: MonadIO m => Trexio -> Text -> m ()
hasGridMaxAngNum :: MonadIO m => Trexio -> m Bool
readGridMaxAngNum :: MonadIO m => Trexio -> m Int
writeGridMaxAngNum :: MonadIO m => Trexio -> Int -> m ()
hasGridMinAngNum :: MonadIO m => Trexio -> m Bool
readGridMinAngNum :: MonadIO m => Trexio -> m Int
writeGridMinAngNum :: MonadIO m => Trexio -> Int -> m ()
hasGridNum :: MonadIO m => Trexio -> m Bool
readGridNum :: MonadIO m => Trexio -> m Int
writeGridNum :: MonadIO m => Trexio -> Int -> m ()
hasGridRadCoord :: MonadIO m => Trexio -> m Bool
readGridRadCoord :: MonadIO m => Trexio -> m (Vector S Double)
writeGridRadCoord :: MonadIO m => Trexio -> Vector S Double -> m ()
hasGridRadNum :: MonadIO m => Trexio -> m Bool
readGridRadNum :: MonadIO m => Trexio -> m Int
writeGridRadNum :: MonadIO m => Trexio -> Int -> m ()
hasGridRadPrecision :: MonadIO m => Trexio -> m Bool
readGridRadPrecision :: MonadIO m => Trexio -> m Double
writeGridRadPrecision :: MonadIO m => Trexio -> Double -> m ()
hasGridRadWeight :: MonadIO m => Trexio -> m Bool
readGridRadWeight :: MonadIO m => Trexio -> m (Vector S Double)
writeGridRadWeight :: MonadIO m => Trexio -> Vector S Double -> m ()
hasGridWeight :: MonadIO m => Trexio -> m Bool
readGridWeight :: MonadIO m => Trexio -> m (Vector S Double)
writeGridWeight :: MonadIO m => Trexio -> Vector S Double -> m ()
deleteJastrow :: MonadIO m => Trexio -> m ()
hasJastrowEe :: MonadIO m => Trexio -> m Bool
readJastrowEe :: MonadIO m => Trexio -> m (Vector S Double)
writeJastrowEe :: MonadIO m => Trexio -> Vector S Double -> m ()
hasJastrowEeNum :: MonadIO m => Trexio -> m Bool
readJastrowEeNum :: MonadIO m => Trexio -> m Int
writeJastrowEeNum :: MonadIO m => Trexio -> Int -> m ()
hasJastrowEeScaling :: MonadIO m => Trexio -> m Bool
readJastrowEeScaling :: MonadIO m => Trexio -> m Double
writeJastrowEeScaling :: MonadIO m => Trexio -> Double -> m ()
hasJastrowEen :: MonadIO m => Trexio -> m Bool
readJastrowEen :: MonadIO m => Trexio -> m (Vector S Double)
writeJastrowEen :: MonadIO m => Trexio -> Vector S Double -> m ()
hasJastrowEenNucleus :: MonadIO m => Trexio -> m Bool
readJastrowEenNucleus :: MonadIO m => Trexio -> m (Vector S Int)
writeJastrowEenNucleus :: MonadIO m => Trexio -> Vector S Int -> m ()
hasJastrowEenNum :: MonadIO m => Trexio -> m Bool
readJastrowEenNum :: MonadIO m => Trexio -> m Int
writeJastrowEenNum :: MonadIO m => Trexio -> Int -> m ()
hasJastrowEn :: MonadIO m => Trexio -> m Bool
readJastrowEn :: MonadIO m => Trexio -> m (Vector S Double)
writeJastrowEn :: MonadIO m => Trexio -> Vector S Double -> m ()
hasJastrowEnNucleus :: MonadIO m => Trexio -> m Bool
readJastrowEnNucleus :: MonadIO m => Trexio -> m (Vector S Int)
writeJastrowEnNucleus :: MonadIO m => Trexio -> Vector S Int -> m ()
hasJastrowEnNum :: MonadIO m => Trexio -> m Bool
readJastrowEnNum :: MonadIO m => Trexio -> m Int
writeJastrowEnNum :: MonadIO m => Trexio -> Int -> m ()
hasJastrowEnScaling :: MonadIO m => Trexio -> m Bool
readJastrowEnScaling :: MonadIO m => Trexio -> m (Vector S Double)
writeJastrowEnScaling :: MonadIO m => Trexio -> Vector S Double -> m ()
hasJastrowType :: MonadIO m => Trexio -> m Bool
readJastrowType :: MonadIO m => Trexio -> m Text
writeJastrowType :: MonadIO m => Trexio -> Text -> m ()
deleteMetadata :: MonadIO m => Trexio -> m ()
hasMetadataAuthor :: MonadIO m => Trexio -> m Bool
readMetadataAuthor :: MonadIO m => Trexio -> m (Vector B Text)
writeMetadataAuthor :: MonadIO m => Trexio -> Vector B Text -> m ()
hasMetadataAuthorNum :: MonadIO m => Trexio -> m Bool
readMetadataAuthorNum :: MonadIO m => Trexio -> m Int
writeMetadataAuthorNum :: MonadIO m => Trexio -> Int -> m ()
hasMetadataCode :: MonadIO m => Trexio -> m Bool
readMetadataCode :: MonadIO m => Trexio -> m (Vector B Text)
writeMetadataCode :: MonadIO m => Trexio -> Vector B Text -> m ()
hasMetadataCodeNum :: MonadIO m => Trexio -> m Bool
readMetadataCodeNum :: MonadIO m => Trexio -> m Int
writeMetadataCodeNum :: MonadIO m => Trexio -> Int -> m ()
hasMetadataDescription :: MonadIO m => Trexio -> m Bool
readMetadataDescription :: MonadIO m => Trexio -> m Text
writeMetadataDescription :: MonadIO m => Trexio -> Text -> m ()
hasMetadataPackageVersion :: MonadIO m => Trexio -> m Bool
readMetadataPackageVersion :: MonadIO m => Trexio -> m Text
writeMetadataPackageVersion :: MonadIO m => Trexio -> Text -> m ()
hasMetadataUnsafe :: MonadIO m => Trexio -> m Bool
readMetadataUnsafe :: MonadIO m => Trexio -> m Int
writeMetadataUnsafe :: MonadIO m => Trexio -> Int -> m ()
deleteMo :: MonadIO m => Trexio -> m ()
hasMoClass :: MonadIO m => Trexio -> m Bool
readMoClass :: MonadIO m => Trexio -> m (Vector B Text)
writeMoClass :: MonadIO m => Trexio -> Vector B Text -> m ()
hasMoCoefficient :: MonadIO m => Trexio -> m Bool
readMoCoefficient :: MonadIO m => Trexio -> m (Matrix S Double)
writeMoCoefficient :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMoCoefficientIm :: MonadIO m => Trexio -> m Bool
readMoCoefficientIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeMoCoefficientIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMoEnergy :: MonadIO m => Trexio -> m Bool
readMoEnergy :: MonadIO m => Trexio -> m (Vector S Double)
writeMoEnergy :: MonadIO m => Trexio -> Vector S Double -> m ()
hasMoKPoint :: MonadIO m => Trexio -> m Bool
readMoKPoint :: MonadIO m => Trexio -> m (Vector S Int)
writeMoKPoint :: MonadIO m => Trexio -> Vector S Int -> m ()
hasMoNum :: MonadIO m => Trexio -> m Bool
readMoNum :: MonadIO m => Trexio -> m Int
writeMoNum :: MonadIO m => Trexio -> Int -> m ()
hasMoOccupation :: MonadIO m => Trexio -> m Bool
readMoOccupation :: MonadIO m => Trexio -> m (Vector S Double)
writeMoOccupation :: MonadIO m => Trexio -> Vector S Double -> m ()
hasMoSpin :: MonadIO m => Trexio -> m Bool
readMoSpin :: MonadIO m => Trexio -> m (Vector S Int)
writeMoSpin :: MonadIO m => Trexio -> Vector S Int -> m ()
hasMoSymmetry :: MonadIO m => Trexio -> m Bool
readMoSymmetry :: MonadIO m => Trexio -> m (Vector B Text)
writeMoSymmetry :: MonadIO m => Trexio -> Vector B Text -> m ()
hasMoType :: MonadIO m => Trexio -> m Bool
readMoType :: MonadIO m => Trexio -> m Text
writeMoType :: MonadIO m => Trexio -> Text -> m ()
deleteMo1eInt :: MonadIO m => Trexio -> m ()
hasMo1eIntCoreHamiltonian :: MonadIO m => Trexio -> m Bool
readMo1eIntCoreHamiltonian :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntCoreHamiltonian :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> m Bool
readMo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMo1eIntEcp :: MonadIO m => Trexio -> m Bool
readMo1eIntEcp :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntEcp :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMo1eIntEcpIm :: MonadIO m => Trexio -> m Bool
readMo1eIntEcpIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntEcpIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMo1eIntKinetic :: MonadIO m => Trexio -> m Bool
readMo1eIntKinetic :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntKinetic :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMo1eIntKineticIm :: MonadIO m => Trexio -> m Bool
readMo1eIntKineticIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntKineticIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMo1eIntOverlap :: MonadIO m => Trexio -> m Bool
readMo1eIntOverlap :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntOverlap :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMo1eIntOverlapIm :: MonadIO m => Trexio -> m Bool
readMo1eIntOverlapIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntOverlapIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMo1eIntPotentialNE :: MonadIO m => Trexio -> m Bool
readMo1eIntPotentialNE :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntPotentialNE :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasMo1eIntPotentialNEIm :: MonadIO m => Trexio -> m Bool
readMo1eIntPotentialNEIm :: MonadIO m => Trexio -> m (Matrix S Double)
writeMo1eIntPotentialNEIm :: MonadIO m => Trexio -> Matrix S Double -> m ()
deleteMo2eInt :: MonadIO m => Trexio -> m ()
hasMo2eIntEri :: MonadIO m => Trexio -> m Bool
readMo2eIntEri :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeMo2eIntEri :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasMo2eIntEriCholesky :: MonadIO m => Trexio -> m Bool
readMo2eIntEriCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double)
writeMo2eIntEriCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m ()
hasMo2eIntEriCholeskyNum :: MonadIO m => Trexio -> m Bool
readMo2eIntEriCholeskyNum :: MonadIO m => Trexio -> m Int
writeMo2eIntEriCholeskyNum :: MonadIO m => Trexio -> Int -> m ()
hasMo2eIntEriLr :: MonadIO m => Trexio -> m Bool
readMo2eIntEriLr :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeMo2eIntEriLr :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasMo2eIntEriLrCholesky :: MonadIO m => Trexio -> m Bool
readMo2eIntEriLrCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double)
writeMo2eIntEriLrCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m ()
hasMo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> m Bool
readMo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> m Int
writeMo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> Int -> m ()
deleteNucleus :: MonadIO m => Trexio -> m ()
hasNucleusCharge :: MonadIO m => Trexio -> m Bool
readNucleusCharge :: MonadIO m => Trexio -> m (Vector S Double)
writeNucleusCharge :: MonadIO m => Trexio -> Vector S Double -> m ()
hasNucleusCoord :: MonadIO m => Trexio -> m Bool
readNucleusCoord :: MonadIO m => Trexio -> m (Matrix S Double)
writeNucleusCoord :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasNucleusLabel :: MonadIO m => Trexio -> m Bool
readNucleusLabel :: MonadIO m => Trexio -> m (Vector B Text)
writeNucleusLabel :: MonadIO m => Trexio -> Vector B Text -> m ()
hasNucleusNum :: MonadIO m => Trexio -> m Bool
readNucleusNum :: MonadIO m => Trexio -> m Int
writeNucleusNum :: MonadIO m => Trexio -> Int -> m ()
hasNucleusPointGroup :: MonadIO m => Trexio -> m Bool
readNucleusPointGroup :: MonadIO m => Trexio -> m Text
writeNucleusPointGroup :: MonadIO m => Trexio -> Text -> m ()
hasNucleusRepulsion :: MonadIO m => Trexio -> m Bool
readNucleusRepulsion :: MonadIO m => Trexio -> m Double
writeNucleusRepulsion :: MonadIO m => Trexio -> Double -> m ()
deletePbc :: MonadIO m => Trexio -> m ()
hasPbcKPoint :: MonadIO m => Trexio -> m Bool
readPbcKPoint :: MonadIO m => Trexio -> m (Vector S Double)
writePbcKPoint :: MonadIO m => Trexio -> Vector S Double -> m ()
hasPbcKPointNum :: MonadIO m => Trexio -> m Bool
readPbcKPointNum :: MonadIO m => Trexio -> m Int
writePbcKPointNum :: MonadIO m => Trexio -> Int -> m ()
hasPbcKPointWeight :: MonadIO m => Trexio -> m Bool
readPbcKPointWeight :: MonadIO m => Trexio -> m (Vector S Double)
writePbcKPointWeight :: MonadIO m => Trexio -> Vector S Double -> m ()
hasPbcMadelung :: MonadIO m => Trexio -> m Bool
readPbcMadelung :: MonadIO m => Trexio -> m Double
writePbcMadelung :: MonadIO m => Trexio -> Double -> m ()
hasPbcPeriodic :: MonadIO m => Trexio -> m Bool
readPbcPeriodic :: MonadIO m => Trexio -> m Int
writePbcPeriodic :: MonadIO m => Trexio -> Int -> m ()
deleteQmc :: MonadIO m => Trexio -> m ()
hasQmcELoc :: MonadIO m => Trexio -> m Bool
readQmcELoc :: MonadIO m => Trexio -> m (Vector S Double)
writeQmcELoc :: MonadIO m => Trexio -> Vector S Double -> m ()
hasQmcNum :: MonadIO m => Trexio -> m Bool
readQmcNum :: MonadIO m => Trexio -> m Int
writeQmcNum :: MonadIO m => Trexio -> Int -> m ()
hasQmcPoint :: MonadIO m => Trexio -> m Bool
readQmcPoint :: MonadIO m => Trexio -> m (Array S Ix3 Double)
writeQmcPoint :: MonadIO m => Trexio -> Array S Ix3 Double -> m ()
hasQmcPsi :: MonadIO m => Trexio -> m Bool
readQmcPsi :: MonadIO m => Trexio -> m (Vector S Double)
writeQmcPsi :: MonadIO m => Trexio -> Vector S Double -> m ()
deleteRdm :: MonadIO m => Trexio -> m ()
hasRdm1e :: MonadIO m => Trexio -> m Bool
readRdm1e :: MonadIO m => Trexio -> m (Matrix S Double)
writeRdm1e :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasRdm1eDn :: MonadIO m => Trexio -> m Bool
readRdm1eDn :: MonadIO m => Trexio -> m (Matrix S Double)
writeRdm1eDn :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasRdm1eTransition :: MonadIO m => Trexio -> m Bool
readRdm1eTransition :: MonadIO m => Trexio -> m (Array S Ix4 Double)
writeRdm1eTransition :: MonadIO m => Trexio -> Array S Ix4 Double -> m ()
hasRdm1eUp :: MonadIO m => Trexio -> m Bool
readRdm1eUp :: MonadIO m => Trexio -> m (Matrix S Double)
writeRdm1eUp :: MonadIO m => Trexio -> Matrix S Double -> m ()
hasRdm2e :: MonadIO m => Trexio -> m Bool
readRdm2e :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeRdm2e :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasRdm2eCholesky :: MonadIO m => Trexio -> m Bool
readRdm2eCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double)
writeRdm2eCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m ()
hasRdm2eCholeskyNum :: MonadIO m => Trexio -> m Bool
readRdm2eCholeskyNum :: MonadIO m => Trexio -> m Int
writeRdm2eCholeskyNum :: MonadIO m => Trexio -> Int -> m ()
hasRdm2eDndn :: MonadIO m => Trexio -> m Bool
readRdm2eDndn :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeRdm2eDndn :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasRdm2eDndnCholesky :: MonadIO m => Trexio -> m Bool
readRdm2eDndnCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double)
writeRdm2eDndnCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m ()
hasRdm2eDndnCholeskyNum :: MonadIO m => Trexio -> m Bool
readRdm2eDndnCholeskyNum :: MonadIO m => Trexio -> m Int
writeRdm2eDndnCholeskyNum :: MonadIO m => Trexio -> Int -> m ()
hasRdm2eTransition :: MonadIO m => Trexio -> m Bool
readRdm2eTransition :: MonadIO m => Trexio -> m (CooArray U (IxN 6) Double)
writeRdm2eTransition :: MonadIO m => Trexio -> CooArray U (IxN 6) Double -> m ()
hasRdm2eUpdn :: MonadIO m => Trexio -> m Bool
readRdm2eUpdn :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeRdm2eUpdn :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasRdm2eUpdnCholesky :: MonadIO m => Trexio -> m Bool
readRdm2eUpdnCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double)
writeRdm2eUpdnCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m ()
hasRdm2eUpdnCholeskyNum :: MonadIO m => Trexio -> m Bool
readRdm2eUpdnCholeskyNum :: MonadIO m => Trexio -> m Int
writeRdm2eUpdnCholeskyNum :: MonadIO m => Trexio -> Int -> m ()
hasRdm2eUpup :: MonadIO m => Trexio -> m Bool
readRdm2eUpup :: MonadIO m => Trexio -> m (CooArray U Ix4 Double)
writeRdm2eUpup :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m ()
hasRdm2eUpupCholesky :: MonadIO m => Trexio -> m Bool
readRdm2eUpupCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double)
writeRdm2eUpupCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m ()
hasRdm2eUpupCholeskyNum :: MonadIO m => Trexio -> m Bool
readRdm2eUpupCholeskyNum :: MonadIO m => Trexio -> m Int
writeRdm2eUpupCholeskyNum :: MonadIO m => Trexio -> Int -> m ()
deleteState :: MonadIO m => Trexio -> m ()
hasStateCurrentLabel :: MonadIO m => Trexio -> m Bool
readStateCurrentLabel :: MonadIO m => Trexio -> m Text
writeStateCurrentLabel :: MonadIO m => Trexio -> Text -> m ()
hasStateEnergy :: MonadIO m => Trexio -> m Bool
readStateEnergy :: MonadIO m => Trexio -> m Double
writeStateEnergy :: MonadIO m => Trexio -> Double -> m ()
hasStateFileName :: MonadIO m => Trexio -> m Bool
readStateFileName :: MonadIO m => Trexio -> m (Vector B Text)
writeStateFileName :: MonadIO m => Trexio -> Vector B Text -> m ()
hasStateId :: MonadIO m => Trexio -> m Bool
readStateId :: MonadIO m => Trexio -> m Int
writeStateId :: MonadIO m => Trexio -> Int -> m ()
hasStateLabel :: MonadIO m => Trexio -> m Bool
readStateLabel :: MonadIO m => Trexio -> m (Vector B Text)
writeStateLabel :: MonadIO m => Trexio -> Vector B Text -> m ()
hasStateNum :: MonadIO m => Trexio -> m Bool
readStateNum :: MonadIO m => Trexio -> m Int
writeStateNum :: MonadIO m => Trexio -> Int -> m ()
intsPerDet :: (MonadIO m, MonadThrow m) => Trexio -> m Int

Documentation

deleteAmplitude :: MonadIO m => Trexio -> m () Source #

hasAmplitudeDouble :: MonadIO m => Trexio -> m Bool Source #

readAmplitudeDouble :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeAmplitudeDouble :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasAmplitudeDoubleExp :: MonadIO m => Trexio -> m Bool Source #

readAmplitudeDoubleExp :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeAmplitudeDoubleExp :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasAmplitudeQuadruple :: MonadIO m => Trexio -> m Bool Source #

readAmplitudeQuadruple :: MonadIO m => Trexio -> m (CooArray U (IxN 8) Double) Source #

writeAmplitudeQuadruple :: MonadIO m => Trexio -> CooArray U (IxN 8) Double -> m () Source #

hasAmplitudeQuadrupleExp :: MonadIO m => Trexio -> m Bool Source #

readAmplitudeQuadrupleExp :: MonadIO m => Trexio -> m (CooArray U (IxN 8) Double) Source #

writeAmplitudeQuadrupleExp :: MonadIO m => Trexio -> CooArray U (IxN 8) Double -> m () Source #

hasAmplitudeSingle :: MonadIO m => Trexio -> m Bool Source #

readAmplitudeSingle :: MonadIO m => Trexio -> m (CooArray U Ix2 Double) Source #

writeAmplitudeSingle :: MonadIO m => Trexio -> CooArray U Ix2 Double -> m () Source #

hasAmplitudeSingleExp :: MonadIO m => Trexio -> m Bool Source #

readAmplitudeSingleExp :: MonadIO m => Trexio -> m (CooArray U Ix2 Double) Source #

writeAmplitudeSingleExp :: MonadIO m => Trexio -> CooArray U Ix2 Double -> m () Source #

hasAmplitudeTriple :: MonadIO m => Trexio -> m Bool Source #

readAmplitudeTriple :: MonadIO m => Trexio -> m (CooArray U (IxN 6) Double) Source #

writeAmplitudeTriple :: MonadIO m => Trexio -> CooArray U (IxN 6) Double -> m () Source #

hasAmplitudeTripleExp :: MonadIO m => Trexio -> m Bool Source #

readAmplitudeTripleExp :: MonadIO m => Trexio -> m (CooArray U (IxN 6) Double) Source #

writeAmplitudeTripleExp :: MonadIO m => Trexio -> CooArray U (IxN 6) Double -> m () Source #

deleteAo :: MonadIO m => Trexio -> m () Source #

hasAoCartesian :: MonadIO m => Trexio -> m Bool Source #

readAoCartesian :: MonadIO m => Trexio -> m Int Source #

writeAoCartesian :: MonadIO m => Trexio -> Int -> m () Source #

hasAoNormalization :: MonadIO m => Trexio -> m Bool Source #

readAoNormalization :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeAoNormalization :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasAoNum :: MonadIO m => Trexio -> m Bool Source #

readAoNum :: MonadIO m => Trexio -> m Int Source #

writeAoNum :: MonadIO m => Trexio -> Int -> m () Source #

hasAoShell :: MonadIO m => Trexio -> m Bool Source #

readAoShell :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeAoShell :: MonadIO m => Trexio -> Vector S Int -> m () Source #

deleteAo1eInt :: MonadIO m => Trexio -> m () Source #

hasAo1eIntCoreHamiltonian :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntCoreHamiltonian :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntCoreHamiltonian :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasAo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasAo1eIntEcp :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntEcp :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntEcp :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasAo1eIntEcpIm :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntEcpIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntEcpIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasAo1eIntKinetic :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntKinetic :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntKinetic :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasAo1eIntKineticIm :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntKineticIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntKineticIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasAo1eIntOverlap :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntOverlap :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntOverlap :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasAo1eIntOverlapIm :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntOverlapIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntOverlapIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasAo1eIntPotentialNE :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntPotentialNE :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntPotentialNE :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasAo1eIntPotentialNEIm :: MonadIO m => Trexio -> m Bool Source #

readAo1eIntPotentialNEIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeAo1eIntPotentialNEIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

deleteAo2eInt :: MonadIO m => Trexio -> m () Source #

hasAo2eIntEri :: MonadIO m => Trexio -> m Bool Source #

readAo2eIntEri :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeAo2eIntEri :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasAo2eIntEriCholesky :: MonadIO m => Trexio -> m Bool Source #

readAo2eIntEriCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double) Source #

writeAo2eIntEriCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m () Source #

hasAo2eIntEriCholeskyNum :: MonadIO m => Trexio -> m Bool Source #

readAo2eIntEriCholeskyNum :: MonadIO m => Trexio -> m Int Source #

writeAo2eIntEriCholeskyNum :: MonadIO m => Trexio -> Int -> m () Source #

hasAo2eIntEriLr :: MonadIO m => Trexio -> m Bool Source #

readAo2eIntEriLr :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeAo2eIntEriLr :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasAo2eIntEriLrCholesky :: MonadIO m => Trexio -> m Bool Source #

readAo2eIntEriLrCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double) Source #

writeAo2eIntEriLrCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m () Source #

hasAo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> m Bool Source #

readAo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> m Int Source #

writeAo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> Int -> m () Source #

deleteBasis :: MonadIO m => Trexio -> m () Source #

hasBasisCoefficient :: MonadIO m => Trexio -> m Bool Source #

readBasisCoefficient :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisCoefficient :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisCoefficientIm :: MonadIO m => Trexio -> m Bool Source #

readBasisCoefficientIm :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisCoefficientIm :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisECut :: MonadIO m => Trexio -> m Bool Source #

readBasisECut :: MonadIO m => Trexio -> m Double Source #

writeBasisECut :: MonadIO m => Trexio -> Double -> m () Source #

hasBasisExponent :: MonadIO m => Trexio -> m Bool Source #

readBasisExponent :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisExponent :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisExponentIm :: MonadIO m => Trexio -> m Bool Source #

readBasisExponentIm :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisExponentIm :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisInterpCoeffCnt :: MonadIO m => Trexio -> m Bool Source #

readBasisInterpCoeffCnt :: MonadIO m => Trexio -> m Int Source #

writeBasisInterpCoeffCnt :: MonadIO m => Trexio -> Int -> m () Source #

hasBasisInterpolatorGrad :: MonadIO m => Trexio -> m Bool Source #

readBasisInterpolatorGrad :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeBasisInterpolatorGrad :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasBasisInterpolatorKind :: MonadIO m => Trexio -> m Bool Source #

readBasisInterpolatorKind :: MonadIO m => Trexio -> m Text Source #

writeBasisInterpolatorKind :: MonadIO m => Trexio -> Text -> m () Source #

hasBasisInterpolatorLap :: MonadIO m => Trexio -> m Bool Source #

readBasisInterpolatorLap :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeBasisInterpolatorLap :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasBasisInterpolatorPhi :: MonadIO m => Trexio -> m Bool Source #

readBasisInterpolatorPhi :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeBasisInterpolatorPhi :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasBasisNaoGridGrad :: MonadIO m => Trexio -> m Bool Source #

readBasisNaoGridGrad :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisNaoGridGrad :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisNaoGridLap :: MonadIO m => Trexio -> m Bool Source #

readBasisNaoGridLap :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisNaoGridLap :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisNaoGridNum :: MonadIO m => Trexio -> m Bool Source #

readBasisNaoGridNum :: MonadIO m => Trexio -> m Int Source #

writeBasisNaoGridNum :: MonadIO m => Trexio -> Int -> m () Source #

hasBasisNaoGridPhi :: MonadIO m => Trexio -> m Bool Source #

readBasisNaoGridPhi :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisNaoGridPhi :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisNaoGridRadius :: MonadIO m => Trexio -> m Bool Source #

readBasisNaoGridRadius :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisNaoGridRadius :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisNaoGridSize :: MonadIO m => Trexio -> m Bool Source #

readBasisNaoGridSize :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeBasisNaoGridSize :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasBasisNaoGridStart :: MonadIO m => Trexio -> m Bool Source #

readBasisNaoGridStart :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeBasisNaoGridStart :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasBasisNucleusIndex :: MonadIO m => Trexio -> m Bool Source #

readBasisNucleusIndex :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeBasisNucleusIndex :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasBasisOscillationArg :: MonadIO m => Trexio -> m Bool Source #

readBasisOscillationArg :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisOscillationArg :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisOscillationKind :: MonadIO m => Trexio -> m Bool Source #

readBasisOscillationKind :: MonadIO m => Trexio -> m Text Source #

writeBasisOscillationKind :: MonadIO m => Trexio -> Text -> m () Source #

hasBasisPrimFactor :: MonadIO m => Trexio -> m Bool Source #

readBasisPrimFactor :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisPrimFactor :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisPrimNum :: MonadIO m => Trexio -> m Bool Source #

readBasisPrimNum :: MonadIO m => Trexio -> m Int Source #

writeBasisPrimNum :: MonadIO m => Trexio -> Int -> m () Source #

hasBasisRPower :: MonadIO m => Trexio -> m Bool Source #

readBasisRPower :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeBasisRPower :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasBasisShellAngMom :: MonadIO m => Trexio -> m Bool Source #

readBasisShellAngMom :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeBasisShellAngMom :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasBasisShellFactor :: MonadIO m => Trexio -> m Bool Source #

readBasisShellFactor :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeBasisShellFactor :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasBasisShellIndex :: MonadIO m => Trexio -> m Bool Source #

readBasisShellIndex :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeBasisShellIndex :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasBasisShellNum :: MonadIO m => Trexio -> m Bool Source #

readBasisShellNum :: MonadIO m => Trexio -> m Int Source #

writeBasisShellNum :: MonadIO m => Trexio -> Int -> m () Source #

hasBasisType :: MonadIO m => Trexio -> m Bool Source #

readBasisType :: MonadIO m => Trexio -> m Text Source #

writeBasisType :: MonadIO m => Trexio -> Text -> m () Source #

deleteCell :: MonadIO m => Trexio -> m () Source #

hasCellA :: MonadIO m => Trexio -> m Bool Source #

readCellA :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeCellA :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasCellB :: MonadIO m => Trexio -> m Bool Source #

readCellB :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeCellB :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasCellC :: MonadIO m => Trexio -> m Bool Source #

readCellC :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeCellC :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasCellGA :: MonadIO m => Trexio -> m Bool Source #

readCellGA :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeCellGA :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasCellGB :: MonadIO m => Trexio -> m Bool Source #

readCellGB :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeCellGB :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasCellGC :: MonadIO m => Trexio -> m Bool Source #

readCellGC :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeCellGC :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasCellTwoPi :: MonadIO m => Trexio -> m Bool Source #

readCellTwoPi :: MonadIO m => Trexio -> m Int Source #

writeCellTwoPi :: MonadIO m => Trexio -> Int -> m () Source #

deleteCsf :: MonadIO m => Trexio -> m () Source #

hasCsfCoefficient :: MonadIO m => Trexio -> m Bool Source #

readCsfCoefficient :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeCsfCoefficient :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasCsfDetCoefficient :: MonadIO m => Trexio -> m Bool Source #

readCsfDetCoefficient :: MonadIO m => Trexio -> m (CooArray U Ix2 Double) Source #

writeCsfDetCoefficient :: MonadIO m => Trexio -> CooArray U Ix2 Double -> m () Source #

hasCsfNum :: MonadIO m => Trexio -> m Bool Source #

readCsfNum :: MonadIO m => Trexio -> m Int Source #

writeCsfNum :: MonadIO m => Trexio -> Int -> m () Source #

deleteDeterminant :: MonadIO m => Trexio -> m () Source #

hasDeterminantCoefficient :: MonadIO m => Trexio -> m Bool Source #

readDeterminantCoefficient :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeDeterminantCoefficient :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasDeterminantList :: MonadIO m => Trexio -> m Bool Source #

readDeterminantList :: MonadIO m => Trexio -> m (Matrix U (Bit, Bit)) Source #

writeDeterminantList :: MonadIO m => Trexio -> Matrix U (Bit, Bit) -> m () Source #

hasDeterminantNum :: MonadIO m => Trexio -> m Bool Source #

readDeterminantNum :: MonadIO m => Trexio -> m Int Source #

writeDeterminantNum :: MonadIO m => Trexio -> Int -> m () Source #

deleteEcp :: MonadIO m => Trexio -> m () Source #

hasEcpAngMom :: MonadIO m => Trexio -> m Bool Source #

readEcpAngMom :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeEcpAngMom :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasEcpCoefficient :: MonadIO m => Trexio -> m Bool Source #

readEcpCoefficient :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeEcpCoefficient :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasEcpExponent :: MonadIO m => Trexio -> m Bool Source #

readEcpExponent :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeEcpExponent :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasEcpMaxAngMomPlus1 :: MonadIO m => Trexio -> m Bool Source #

readEcpMaxAngMomPlus1 :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeEcpMaxAngMomPlus1 :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasEcpNucleusIndex :: MonadIO m => Trexio -> m Bool Source #

readEcpNucleusIndex :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeEcpNucleusIndex :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasEcpNum :: MonadIO m => Trexio -> m Bool Source #

readEcpNum :: MonadIO m => Trexio -> m Int Source #

writeEcpNum :: MonadIO m => Trexio -> Int -> m () Source #

hasEcpPower :: MonadIO m => Trexio -> m Bool Source #

readEcpPower :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeEcpPower :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasEcpZCore :: MonadIO m => Trexio -> m Bool Source #

readEcpZCore :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeEcpZCore :: MonadIO m => Trexio -> Vector S Int -> m () Source #

deleteElectron :: MonadIO m => Trexio -> m () Source #

hasElectronDnNum :: MonadIO m => Trexio -> m Bool Source #

readElectronDnNum :: MonadIO m => Trexio -> m Int Source #

writeElectronDnNum :: MonadIO m => Trexio -> Int -> m () Source #

hasElectronNum :: MonadIO m => Trexio -> m Bool Source #

readElectronNum :: MonadIO m => Trexio -> m Int Source #

writeElectronNum :: MonadIO m => Trexio -> Int -> m () Source #

hasElectronUpNum :: MonadIO m => Trexio -> m Bool Source #

readElectronUpNum :: MonadIO m => Trexio -> m Int Source #

writeElectronUpNum :: MonadIO m => Trexio -> Int -> m () Source #

deleteGrid :: MonadIO m => Trexio -> m () Source #

hasGridAngCoord :: MonadIO m => Trexio -> m Bool Source #

readGridAngCoord :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeGridAngCoord :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasGridAngNum :: MonadIO m => Trexio -> m Bool Source #

readGridAngNum :: MonadIO m => Trexio -> m Int Source #

writeGridAngNum :: MonadIO m => Trexio -> Int -> m () Source #

hasGridAngWeight :: MonadIO m => Trexio -> m Bool Source #

readGridAngWeight :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeGridAngWeight :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasGridCoord :: MonadIO m => Trexio -> m Bool Source #

readGridCoord :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeGridCoord :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasGridDescription :: MonadIO m => Trexio -> m Bool Source #

readGridDescription :: MonadIO m => Trexio -> m Text Source #

writeGridDescription :: MonadIO m => Trexio -> Text -> m () Source #

hasGridMaxAngNum :: MonadIO m => Trexio -> m Bool Source #

readGridMaxAngNum :: MonadIO m => Trexio -> m Int Source #

writeGridMaxAngNum :: MonadIO m => Trexio -> Int -> m () Source #

hasGridMinAngNum :: MonadIO m => Trexio -> m Bool Source #

readGridMinAngNum :: MonadIO m => Trexio -> m Int Source #

writeGridMinAngNum :: MonadIO m => Trexio -> Int -> m () Source #

hasGridNum :: MonadIO m => Trexio -> m Bool Source #

readGridNum :: MonadIO m => Trexio -> m Int Source #

writeGridNum :: MonadIO m => Trexio -> Int -> m () Source #

hasGridRadCoord :: MonadIO m => Trexio -> m Bool Source #

readGridRadCoord :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeGridRadCoord :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasGridRadNum :: MonadIO m => Trexio -> m Bool Source #

readGridRadNum :: MonadIO m => Trexio -> m Int Source #

writeGridRadNum :: MonadIO m => Trexio -> Int -> m () Source #

hasGridRadPrecision :: MonadIO m => Trexio -> m Bool Source #

readGridRadPrecision :: MonadIO m => Trexio -> m Double Source #

writeGridRadPrecision :: MonadIO m => Trexio -> Double -> m () Source #

hasGridRadWeight :: MonadIO m => Trexio -> m Bool Source #

readGridRadWeight :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeGridRadWeight :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasGridWeight :: MonadIO m => Trexio -> m Bool Source #

readGridWeight :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeGridWeight :: MonadIO m => Trexio -> Vector S Double -> m () Source #

deleteJastrow :: MonadIO m => Trexio -> m () Source #

hasJastrowEe :: MonadIO m => Trexio -> m Bool Source #

readJastrowEe :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeJastrowEe :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasJastrowEeNum :: MonadIO m => Trexio -> m Bool Source #

readJastrowEeNum :: MonadIO m => Trexio -> m Int Source #

writeJastrowEeNum :: MonadIO m => Trexio -> Int -> m () Source #

hasJastrowEeScaling :: MonadIO m => Trexio -> m Bool Source #

readJastrowEeScaling :: MonadIO m => Trexio -> m Double Source #

writeJastrowEeScaling :: MonadIO m => Trexio -> Double -> m () Source #

hasJastrowEen :: MonadIO m => Trexio -> m Bool Source #

readJastrowEen :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeJastrowEen :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasJastrowEenNucleus :: MonadIO m => Trexio -> m Bool Source #

readJastrowEenNucleus :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeJastrowEenNucleus :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasJastrowEenNum :: MonadIO m => Trexio -> m Bool Source #

readJastrowEenNum :: MonadIO m => Trexio -> m Int Source #

writeJastrowEenNum :: MonadIO m => Trexio -> Int -> m () Source #

hasJastrowEn :: MonadIO m => Trexio -> m Bool Source #

readJastrowEn :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeJastrowEn :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasJastrowEnNucleus :: MonadIO m => Trexio -> m Bool Source #

readJastrowEnNucleus :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeJastrowEnNucleus :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasJastrowEnNum :: MonadIO m => Trexio -> m Bool Source #

readJastrowEnNum :: MonadIO m => Trexio -> m Int Source #

writeJastrowEnNum :: MonadIO m => Trexio -> Int -> m () Source #

hasJastrowEnScaling :: MonadIO m => Trexio -> m Bool Source #

readJastrowEnScaling :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeJastrowEnScaling :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasJastrowType :: MonadIO m => Trexio -> m Bool Source #

readJastrowType :: MonadIO m => Trexio -> m Text Source #

writeJastrowType :: MonadIO m => Trexio -> Text -> m () Source #

deleteMetadata :: MonadIO m => Trexio -> m () Source #

hasMetadataAuthor :: MonadIO m => Trexio -> m Bool Source #

readMetadataAuthor :: MonadIO m => Trexio -> m (Vector B Text) Source #

writeMetadataAuthor :: MonadIO m => Trexio -> Vector B Text -> m () Source #

hasMetadataAuthorNum :: MonadIO m => Trexio -> m Bool Source #

readMetadataAuthorNum :: MonadIO m => Trexio -> m Int Source #

writeMetadataAuthorNum :: MonadIO m => Trexio -> Int -> m () Source #

hasMetadataCode :: MonadIO m => Trexio -> m Bool Source #

readMetadataCode :: MonadIO m => Trexio -> m (Vector B Text) Source #

writeMetadataCode :: MonadIO m => Trexio -> Vector B Text -> m () Source #

hasMetadataCodeNum :: MonadIO m => Trexio -> m Bool Source #

readMetadataCodeNum :: MonadIO m => Trexio -> m Int Source #

writeMetadataCodeNum :: MonadIO m => Trexio -> Int -> m () Source #

hasMetadataDescription :: MonadIO m => Trexio -> m Bool Source #

readMetadataDescription :: MonadIO m => Trexio -> m Text Source #

writeMetadataDescription :: MonadIO m => Trexio -> Text -> m () Source #

hasMetadataPackageVersion :: MonadIO m => Trexio -> m Bool Source #

readMetadataPackageVersion :: MonadIO m => Trexio -> m Text Source #

writeMetadataPackageVersion :: MonadIO m => Trexio -> Text -> m () Source #

hasMetadataUnsafe :: MonadIO m => Trexio -> m Bool Source #

readMetadataUnsafe :: MonadIO m => Trexio -> m Int Source #

writeMetadataUnsafe :: MonadIO m => Trexio -> Int -> m () Source #

deleteMo :: MonadIO m => Trexio -> m () Source #

hasMoClass :: MonadIO m => Trexio -> m Bool Source #

readMoClass :: MonadIO m => Trexio -> m (Vector B Text) Source #

writeMoClass :: MonadIO m => Trexio -> Vector B Text -> m () Source #

hasMoCoefficient :: MonadIO m => Trexio -> m Bool Source #

readMoCoefficient :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMoCoefficient :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMoCoefficientIm :: MonadIO m => Trexio -> m Bool Source #

readMoCoefficientIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMoCoefficientIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMoEnergy :: MonadIO m => Trexio -> m Bool Source #

readMoEnergy :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeMoEnergy :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasMoKPoint :: MonadIO m => Trexio -> m Bool Source #

readMoKPoint :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeMoKPoint :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasMoNum :: MonadIO m => Trexio -> m Bool Source #

readMoNum :: MonadIO m => Trexio -> m Int Source #

writeMoNum :: MonadIO m => Trexio -> Int -> m () Source #

hasMoOccupation :: MonadIO m => Trexio -> m Bool Source #

readMoOccupation :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeMoOccupation :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasMoSpin :: MonadIO m => Trexio -> m Bool Source #

readMoSpin :: MonadIO m => Trexio -> m (Vector S Int) Source #

writeMoSpin :: MonadIO m => Trexio -> Vector S Int -> m () Source #

hasMoSymmetry :: MonadIO m => Trexio -> m Bool Source #

readMoSymmetry :: MonadIO m => Trexio -> m (Vector B Text) Source #

writeMoSymmetry :: MonadIO m => Trexio -> Vector B Text -> m () Source #

hasMoType :: MonadIO m => Trexio -> m Bool Source #

readMoType :: MonadIO m => Trexio -> m Text Source #

writeMoType :: MonadIO m => Trexio -> Text -> m () Source #

deleteMo1eInt :: MonadIO m => Trexio -> m () Source #

hasMo1eIntCoreHamiltonian :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntCoreHamiltonian :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntCoreHamiltonian :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntCoreHamiltonianIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMo1eIntEcp :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntEcp :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntEcp :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMo1eIntEcpIm :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntEcpIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntEcpIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMo1eIntKinetic :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntKinetic :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntKinetic :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMo1eIntKineticIm :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntKineticIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntKineticIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMo1eIntOverlap :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntOverlap :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntOverlap :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMo1eIntOverlapIm :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntOverlapIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntOverlapIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMo1eIntPotentialNE :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntPotentialNE :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntPotentialNE :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasMo1eIntPotentialNEIm :: MonadIO m => Trexio -> m Bool Source #

readMo1eIntPotentialNEIm :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeMo1eIntPotentialNEIm :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

deleteMo2eInt :: MonadIO m => Trexio -> m () Source #

hasMo2eIntEri :: MonadIO m => Trexio -> m Bool Source #

readMo2eIntEri :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeMo2eIntEri :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasMo2eIntEriCholesky :: MonadIO m => Trexio -> m Bool Source #

readMo2eIntEriCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double) Source #

writeMo2eIntEriCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m () Source #

hasMo2eIntEriCholeskyNum :: MonadIO m => Trexio -> m Bool Source #

readMo2eIntEriCholeskyNum :: MonadIO m => Trexio -> m Int Source #

writeMo2eIntEriCholeskyNum :: MonadIO m => Trexio -> Int -> m () Source #

hasMo2eIntEriLr :: MonadIO m => Trexio -> m Bool Source #

readMo2eIntEriLr :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeMo2eIntEriLr :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasMo2eIntEriLrCholesky :: MonadIO m => Trexio -> m Bool Source #

readMo2eIntEriLrCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double) Source #

writeMo2eIntEriLrCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m () Source #

hasMo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> m Bool Source #

readMo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> m Int Source #

writeMo2eIntEriLrCholeskyNum :: MonadIO m => Trexio -> Int -> m () Source #

deleteNucleus :: MonadIO m => Trexio -> m () Source #

hasNucleusCharge :: MonadIO m => Trexio -> m Bool Source #

readNucleusCharge :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeNucleusCharge :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasNucleusCoord :: MonadIO m => Trexio -> m Bool Source #

readNucleusCoord :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeNucleusCoord :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasNucleusLabel :: MonadIO m => Trexio -> m Bool Source #

readNucleusLabel :: MonadIO m => Trexio -> m (Vector B Text) Source #

writeNucleusLabel :: MonadIO m => Trexio -> Vector B Text -> m () Source #

hasNucleusNum :: MonadIO m => Trexio -> m Bool Source #

readNucleusNum :: MonadIO m => Trexio -> m Int Source #

writeNucleusNum :: MonadIO m => Trexio -> Int -> m () Source #

hasNucleusPointGroup :: MonadIO m => Trexio -> m Bool Source #

readNucleusPointGroup :: MonadIO m => Trexio -> m Text Source #

writeNucleusPointGroup :: MonadIO m => Trexio -> Text -> m () Source #

hasNucleusRepulsion :: MonadIO m => Trexio -> m Bool Source #

readNucleusRepulsion :: MonadIO m => Trexio -> m Double Source #

writeNucleusRepulsion :: MonadIO m => Trexio -> Double -> m () Source #

deletePbc :: MonadIO m => Trexio -> m () Source #

hasPbcKPoint :: MonadIO m => Trexio -> m Bool Source #

readPbcKPoint :: MonadIO m => Trexio -> m (Vector S Double) Source #

writePbcKPoint :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasPbcKPointNum :: MonadIO m => Trexio -> m Bool Source #

readPbcKPointNum :: MonadIO m => Trexio -> m Int Source #

writePbcKPointNum :: MonadIO m => Trexio -> Int -> m () Source #

hasPbcKPointWeight :: MonadIO m => Trexio -> m Bool Source #

readPbcKPointWeight :: MonadIO m => Trexio -> m (Vector S Double) Source #

writePbcKPointWeight :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasPbcMadelung :: MonadIO m => Trexio -> m Bool Source #

readPbcMadelung :: MonadIO m => Trexio -> m Double Source #

writePbcMadelung :: MonadIO m => Trexio -> Double -> m () Source #

hasPbcPeriodic :: MonadIO m => Trexio -> m Bool Source #

readPbcPeriodic :: MonadIO m => Trexio -> m Int Source #

writePbcPeriodic :: MonadIO m => Trexio -> Int -> m () Source #

deleteQmc :: MonadIO m => Trexio -> m () Source #

hasQmcELoc :: MonadIO m => Trexio -> m Bool Source #

readQmcELoc :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeQmcELoc :: MonadIO m => Trexio -> Vector S Double -> m () Source #

hasQmcNum :: MonadIO m => Trexio -> m Bool Source #

readQmcNum :: MonadIO m => Trexio -> m Int Source #

writeQmcNum :: MonadIO m => Trexio -> Int -> m () Source #

hasQmcPoint :: MonadIO m => Trexio -> m Bool Source #

readQmcPoint :: MonadIO m => Trexio -> m (Array S Ix3 Double) Source #

writeQmcPoint :: MonadIO m => Trexio -> Array S Ix3 Double -> m () Source #

hasQmcPsi :: MonadIO m => Trexio -> m Bool Source #

readQmcPsi :: MonadIO m => Trexio -> m (Vector S Double) Source #

writeQmcPsi :: MonadIO m => Trexio -> Vector S Double -> m () Source #

deleteRdm :: MonadIO m => Trexio -> m () Source #

hasRdm1e :: MonadIO m => Trexio -> m Bool Source #

readRdm1e :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeRdm1e :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasRdm1eDn :: MonadIO m => Trexio -> m Bool Source #

readRdm1eDn :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeRdm1eDn :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasRdm1eTransition :: MonadIO m => Trexio -> m Bool Source #

readRdm1eTransition :: MonadIO m => Trexio -> m (Array S Ix4 Double) Source #

writeRdm1eTransition :: MonadIO m => Trexio -> Array S Ix4 Double -> m () Source #

hasRdm1eUp :: MonadIO m => Trexio -> m Bool Source #

readRdm1eUp :: MonadIO m => Trexio -> m (Matrix S Double) Source #

writeRdm1eUp :: MonadIO m => Trexio -> Matrix S Double -> m () Source #

hasRdm2e :: MonadIO m => Trexio -> m Bool Source #

readRdm2e :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeRdm2e :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasRdm2eCholesky :: MonadIO m => Trexio -> m Bool Source #

readRdm2eCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double) Source #

writeRdm2eCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m () Source #

hasRdm2eCholeskyNum :: MonadIO m => Trexio -> m Bool Source #

readRdm2eCholeskyNum :: MonadIO m => Trexio -> m Int Source #

writeRdm2eCholeskyNum :: MonadIO m => Trexio -> Int -> m () Source #

hasRdm2eDndn :: MonadIO m => Trexio -> m Bool Source #

readRdm2eDndn :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeRdm2eDndn :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasRdm2eDndnCholesky :: MonadIO m => Trexio -> m Bool Source #

readRdm2eDndnCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double) Source #

writeRdm2eDndnCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m () Source #

hasRdm2eDndnCholeskyNum :: MonadIO m => Trexio -> m Bool Source #

readRdm2eDndnCholeskyNum :: MonadIO m => Trexio -> m Int Source #

writeRdm2eDndnCholeskyNum :: MonadIO m => Trexio -> Int -> m () Source #

hasRdm2eTransition :: MonadIO m => Trexio -> m Bool Source #

readRdm2eTransition :: MonadIO m => Trexio -> m (CooArray U (IxN 6) Double) Source #

writeRdm2eTransition :: MonadIO m => Trexio -> CooArray U (IxN 6) Double -> m () Source #

hasRdm2eUpdn :: MonadIO m => Trexio -> m Bool Source #

readRdm2eUpdn :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeRdm2eUpdn :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasRdm2eUpdnCholesky :: MonadIO m => Trexio -> m Bool Source #

readRdm2eUpdnCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double) Source #

writeRdm2eUpdnCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m () Source #

hasRdm2eUpdnCholeskyNum :: MonadIO m => Trexio -> m Bool Source #

readRdm2eUpdnCholeskyNum :: MonadIO m => Trexio -> m Int Source #

writeRdm2eUpdnCholeskyNum :: MonadIO m => Trexio -> Int -> m () Source #

hasRdm2eUpup :: MonadIO m => Trexio -> m Bool Source #

readRdm2eUpup :: MonadIO m => Trexio -> m (CooArray U Ix4 Double) Source #

writeRdm2eUpup :: MonadIO m => Trexio -> CooArray U Ix4 Double -> m () Source #

hasRdm2eUpupCholesky :: MonadIO m => Trexio -> m Bool Source #

readRdm2eUpupCholesky :: MonadIO m => Trexio -> m (CooArray U Ix3 Double) Source #

writeRdm2eUpupCholesky :: MonadIO m => Trexio -> CooArray U Ix3 Double -> m () Source #

hasRdm2eUpupCholeskyNum :: MonadIO m => Trexio -> m Bool Source #

readRdm2eUpupCholeskyNum :: MonadIO m => Trexio -> m Int Source #

writeRdm2eUpupCholeskyNum :: MonadIO m => Trexio -> Int -> m () Source #

deleteState :: MonadIO m => Trexio -> m () Source #

hasStateCurrentLabel :: MonadIO m => Trexio -> m Bool Source #

readStateCurrentLabel :: MonadIO m => Trexio -> m Text Source #

writeStateCurrentLabel :: MonadIO m => Trexio -> Text -> m () Source #

hasStateEnergy :: MonadIO m => Trexio -> m Bool Source #

readStateEnergy :: MonadIO m => Trexio -> m Double Source #

writeStateEnergy :: MonadIO m => Trexio -> Double -> m () Source #

hasStateFileName :: MonadIO m => Trexio -> m Bool Source #

readStateFileName :: MonadIO m => Trexio -> m (Vector B Text) Source #

writeStateFileName :: MonadIO m => Trexio -> Vector B Text -> m () Source #

hasStateId :: MonadIO m => Trexio -> m Bool Source #

readStateId :: MonadIO m => Trexio -> m Int Source #

writeStateId :: MonadIO m => Trexio -> Int -> m () Source #

hasStateLabel :: MonadIO m => Trexio -> m Bool Source #

readStateLabel :: MonadIO m => Trexio -> m (Vector B Text) Source #

writeStateLabel :: MonadIO m => Trexio -> Vector B Text -> m () Source #

hasStateNum :: MonadIO m => Trexio -> m Bool Source #

readStateNum :: MonadIO m => Trexio -> m Int Source #

writeStateNum :: MonadIO m => Trexio -> Int -> m () Source #

intsPerDet :: (MonadIO m, MonadThrow m) => Trexio -> m Int Source #

Get the number of Int64s required to store a single determinant. This is a convenience function that avoids manual calculation via the size if Int64 and the number of MOs.