trexio-hs-0.1.0: Bindings to the TREXIO library for wave function data
CopyrightPhillip Seeber 2024
LicenseBSD-3-Clause
Maintainerphillip.seeber@uni-jena.de
Stabilityexperimental
PortabilityPOSIX
Safe HaskellSafe-Inferred
LanguageGHC2021

TREXIO.HighLevel

Description

 

Documentation

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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