Copyright	Phillip Seeber 2024
License	BSD-3-Clause
Maintainer	phillip.seeber@uni-jena.de
Stability	experimental
Portability	POSIX
Safe Haskell	Safe-Inferred
Language	GHC2021

TREXIO.HighLevel.Records

Description

Documentation

data Amplitude Source #

Constructors

Amplitude
Fields double :: (Maybe (CooArray U Ix4 Double)) doubleExp :: (Maybe (CooArray U Ix4 Double)) quadruple :: (Maybe (CooArray U (IxN 8) Double)) quadrupleExp :: (Maybe (CooArray U (IxN 8) Double)) single :: (Maybe (CooArray U Ix2 Double)) singleExp :: (Maybe (CooArray U Ix2 Double)) triple :: (Maybe (CooArray U (IxN 6) Double)) tripleExp :: (Maybe (CooArray U (IxN 6) Double))

Instances

Instances details

Generic Amplitude Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Amplitude :: Type -> Type # Methods from :: Amplitude -> Rep Amplitude x # to :: Rep Amplitude x -> Amplitude #
Show Amplitude Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Amplitude -> ShowS # show :: Amplitude -> String # showList :: [Amplitude] -> ShowS #
Eq Amplitude Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Amplitude -> Amplitude -> Bool # (/=) :: Amplitude -> Amplitude -> Bool #
Ord Amplitude Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Amplitude -> Amplitude -> Ordering # (<) :: Amplitude -> Amplitude -> Bool # (<=) :: Amplitude -> Amplitude -> Bool # (>) :: Amplitude -> Amplitude -> Bool # (>=) :: Amplitude -> Amplitude -> Bool # max :: Amplitude -> Amplitude -> Amplitude # min :: Amplitude -> Amplitude -> Amplitude #
type Rep Amplitude Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Amplitude = D1 ('MetaData "Amplitude" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Amplitude" 'PrefixI 'True) (((S1 ('MetaSel ('Just "double") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double))) :: S1 ('MetaSel ('Just "doubleExp") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double)))) :: (S1 ('MetaSel ('Just "quadruple") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U (IxN 8) Double))) :: S1 ('MetaSel ('Just "quadrupleExp") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U (IxN 8) Double))))) :: ((S1 ('MetaSel ('Just "single") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix2 Double))) :: S1 ('MetaSel ('Just "singleExp") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix2 Double)))) :: (S1 ('MetaSel ('Just "triple") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U (IxN 6) Double))) :*: S1 ('MetaSel ('Just "tripleExp") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U (IxN 6) Double)))))))

data Ao Source #

Constructors

Ao
Fields cartesian :: (Maybe Int) normalization :: (Maybe (Vector S Double)) num :: (Maybe Int) shell :: (Maybe (Vector S Int))

Instances

Instances details

Generic Ao Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Ao :: Type -> Type # Methods from :: Ao -> Rep Ao x # to :: Rep Ao x -> Ao #
Show Ao Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Ao -> ShowS # show :: Ao -> String # showList :: [Ao] -> ShowS #
Eq Ao Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Ao -> Ao -> Bool # (/=) :: Ao -> Ao -> Bool #
Ord Ao Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Ao -> Ao -> Ordering # (<) :: Ao -> Ao -> Bool # (<=) :: Ao -> Ao -> Bool # (>) :: Ao -> Ao -> Bool # (>=) :: Ao -> Ao -> Bool # max :: Ao -> Ao -> Ao # min :: Ao -> Ao -> Ao #
type Rep Ao Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Ao = D1 ('MetaData "Ao" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Ao" 'PrefixI 'True) ((S1 ('MetaSel ('Just "cartesian") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "normalization") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double)))) :: (S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :*: S1 ('MetaSel ('Just "shell") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))))))

data Ao1eInt Source #

Constructors

Ao1eInt

Fields

coreHamiltonian :: (Maybe (Matrix S Double))
coreHamiltonianIm :: (Maybe (Matrix S Double))
ecp :: (Maybe (Matrix S Double))
ecpIm :: (Maybe (Matrix S Double))
kinetic :: (Maybe (Matrix S Double))
kineticIm :: (Maybe (Matrix S Double))
overlap :: (Maybe (Matrix S Double))
overlapIm :: (Maybe (Matrix S Double))
potentialNE :: (Maybe (Matrix S Double))
potentialNEIm :: (Maybe (Matrix S Double))

Instances

Instances details

Generic Ao1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Ao1eInt :: Type -> Type # Methods from :: Ao1eInt -> Rep Ao1eInt x # to :: Rep Ao1eInt x -> Ao1eInt #
Show Ao1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Ao1eInt -> ShowS # show :: Ao1eInt -> String # showList :: [Ao1eInt] -> ShowS #
Eq Ao1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Ao1eInt -> Ao1eInt -> Bool # (/=) :: Ao1eInt -> Ao1eInt -> Bool #
Ord Ao1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Ao1eInt -> Ao1eInt -> Ordering # (<) :: Ao1eInt -> Ao1eInt -> Bool # (<=) :: Ao1eInt -> Ao1eInt -> Bool # (>) :: Ao1eInt -> Ao1eInt -> Bool # (>=) :: Ao1eInt -> Ao1eInt -> Bool # max :: Ao1eInt -> Ao1eInt -> Ao1eInt # min :: Ao1eInt -> Ao1eInt -> Ao1eInt #
type Rep Ao1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Ao1eInt = D1 ('MetaData "Ao1eInt" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Ao1eInt" 'PrefixI 'True) (((S1 ('MetaSel ('Just "coreHamiltonian") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: S1 ('MetaSel ('Just "coreHamiltonianIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double)))) :: (S1 ('MetaSel ('Just "ecp") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: (S1 ('MetaSel ('Just "ecpIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: S1 ('MetaSel ('Just "kinetic") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double)))))) :: ((S1 ('MetaSel ('Just "kineticIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: S1 ('MetaSel ('Just "overlap") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double)))) :: (S1 ('MetaSel ('Just "overlapIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: (S1 ('MetaSel ('Just "potentialNE") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :*: S1 ('MetaSel ('Just "potentialNEIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))))))))

data Ao2eInt Source #

Constructors

Ao2eInt
Fields eri :: (Maybe (CooArray U Ix4 Double)) eriCholesky :: (Maybe (CooArray U Ix3 Double)) eriCholeskyNum :: (Maybe Int) eriLr :: (Maybe (CooArray U Ix4 Double)) eriLrCholesky :: (Maybe (CooArray U Ix3 Double)) eriLrCholeskyNum :: (Maybe Int)

Instances

Instances details

Generic Ao2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Ao2eInt :: Type -> Type # Methods from :: Ao2eInt -> Rep Ao2eInt x # to :: Rep Ao2eInt x -> Ao2eInt #
Show Ao2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Ao2eInt -> ShowS # show :: Ao2eInt -> String # showList :: [Ao2eInt] -> ShowS #
Eq Ao2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Ao2eInt -> Ao2eInt -> Bool # (/=) :: Ao2eInt -> Ao2eInt -> Bool #
Ord Ao2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Ao2eInt -> Ao2eInt -> Ordering # (<) :: Ao2eInt -> Ao2eInt -> Bool # (<=) :: Ao2eInt -> Ao2eInt -> Bool # (>) :: Ao2eInt -> Ao2eInt -> Bool # (>=) :: Ao2eInt -> Ao2eInt -> Bool # max :: Ao2eInt -> Ao2eInt -> Ao2eInt # min :: Ao2eInt -> Ao2eInt -> Ao2eInt #
type Rep Ao2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Ao2eInt = D1 ('MetaData "Ao2eInt" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Ao2eInt" 'PrefixI 'True) ((S1 ('MetaSel ('Just "eri") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double))) :: (S1 ('MetaSel ('Just "eriCholesky") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix3 Double))) :: S1 ('MetaSel ('Just "eriCholeskyNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)))) :: (S1 ('MetaSel ('Just "eriLr") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double))) :: (S1 ('MetaSel ('Just "eriLrCholesky") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix3 Double))) :*: S1 ('MetaSel ('Just "eriLrCholeskyNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))))))

data Basis Source #

Constructors

Basis

Fields

coefficient :: (Maybe (Vector S Double))
coefficientIm :: (Maybe (Vector S Double))
eCut :: (Maybe Double)
exponent :: (Maybe (Vector S Double))
exponentIm :: (Maybe (Vector S Double))
interpCoeffCnt :: (Maybe Int)
interpolatorGrad :: (Maybe (Matrix S Double))
interpolatorKind :: (Maybe Text)
interpolatorLap :: (Maybe (Matrix S Double))
interpolatorPhi :: (Maybe (Matrix S Double))
naoGridGrad :: (Maybe (Vector S Double))
naoGridLap :: (Maybe (Vector S Double))
naoGridNum :: (Maybe Int)
naoGridPhi :: (Maybe (Vector S Double))
naoGridRadius :: (Maybe (Vector S Double))
naoGridSize :: (Maybe (Vector S Int))
naoGridStart :: (Maybe (Vector S Int))
nucleusIndex :: (Maybe (Vector S Int))
oscillationArg :: (Maybe (Vector S Double))
oscillationKind :: (Maybe Text)
primFactor :: (Maybe (Vector S Double))
primNum :: (Maybe Int)
rPower :: (Maybe (Vector S Int))
shellAngMom :: (Maybe (Vector S Int))
shellFactor :: (Maybe (Vector S Double))
shellIndex :: (Maybe (Vector S Int))
shellNum :: (Maybe Int)
type' :: (Maybe Text)

Instances

Instances details

Generic Basis Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Basis :: Type -> Type # Methods from :: Basis -> Rep Basis x # to :: Rep Basis x -> Basis #
Show Basis Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Basis -> ShowS # show :: Basis -> String # showList :: [Basis] -> ShowS #
Eq Basis Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Basis -> Basis -> Bool # (/=) :: Basis -> Basis -> Bool #
Ord Basis Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Basis -> Basis -> Ordering # (<) :: Basis -> Basis -> Bool # (<=) :: Basis -> Basis -> Bool # (>) :: Basis -> Basis -> Bool # (>=) :: Basis -> Basis -> Bool # max :: Basis -> Basis -> Basis # min :: Basis -> Basis -> Basis #
type Rep Basis Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Basis = D1 ('MetaData "Basis" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Basis" 'PrefixI 'True) ((((S1 ('MetaSel ('Just "coefficient") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: (S1 ('MetaSel ('Just "coefficientIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "eCut") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Double)))) :: ((S1 ('MetaSel ('Just "exponent") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "exponentIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double)))) :: (S1 ('MetaSel ('Just "interpCoeffCnt") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "interpolatorGrad") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double)))))) :: ((S1 ('MetaSel ('Just "interpolatorKind") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text)) :: (S1 ('MetaSel ('Just "interpolatorLap") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: S1 ('MetaSel ('Just "interpolatorPhi") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))))) :: ((S1 ('MetaSel ('Just "naoGridGrad") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "naoGridLap") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double)))) :: (S1 ('MetaSel ('Just "naoGridNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "naoGridPhi") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))))))) :: (((S1 ('MetaSel ('Just "naoGridRadius") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: (S1 ('MetaSel ('Just "naoGridSize") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))) :: S1 ('MetaSel ('Just "naoGridStart") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))))) :: ((S1 ('MetaSel ('Just "nucleusIndex") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))) :: S1 ('MetaSel ('Just "oscillationArg") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double)))) :: (S1 ('MetaSel ('Just "oscillationKind") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text)) :: S1 ('MetaSel ('Just "primFactor") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double)))))) :: ((S1 ('MetaSel ('Just "primNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: (S1 ('MetaSel ('Just "rPower") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))) :: S1 ('MetaSel ('Just "shellAngMom") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))))) :: ((S1 ('MetaSel ('Just "shellFactor") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "shellIndex") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int)))) :: (S1 ('MetaSel ('Just "shellNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :*: S1 ('MetaSel ('Just "type'") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text))))))))

data Cell Source #

Constructors

Cell
Fields a :: (Maybe (Vector S Double)) b :: (Maybe (Vector S Double)) c :: (Maybe (Vector S Double)) gA :: (Maybe (Vector S Double)) gB :: (Maybe (Vector S Double)) gC :: (Maybe (Vector S Double)) twoPi :: (Maybe Int)

Instances

Instances details

Generic Cell Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Cell :: Type -> Type # Methods from :: Cell -> Rep Cell x # to :: Rep Cell x -> Cell #
Show Cell Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Cell -> ShowS # show :: Cell -> String # showList :: [Cell] -> ShowS #
Eq Cell Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Cell -> Cell -> Bool # (/=) :: Cell -> Cell -> Bool #
Ord Cell Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Cell -> Cell -> Ordering # (<) :: Cell -> Cell -> Bool # (<=) :: Cell -> Cell -> Bool # (>) :: Cell -> Cell -> Bool # (>=) :: Cell -> Cell -> Bool # max :: Cell -> Cell -> Cell # min :: Cell -> Cell -> Cell #
type Rep Cell Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Cell = D1 ('MetaData "Cell" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Cell" 'PrefixI 'True) ((S1 ('MetaSel ('Just "a") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: (S1 ('MetaSel ('Just "b") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "c") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))))) :: ((S1 ('MetaSel ('Just "gA") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "gB") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double)))) :: (S1 ('MetaSel ('Just "gC") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "twoPi") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))))))

data Csf Source #

Constructors

Csf
Fields coefficient :: (Maybe (Vector S Double)) detCoefficient :: (Maybe (CooArray U Ix2 Double)) num :: (Maybe Int)

Instances

Instances details

Generic Csf Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Csf :: Type -> Type # Methods from :: Csf -> Rep Csf x # to :: Rep Csf x -> Csf #
Show Csf Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Csf -> ShowS # show :: Csf -> String # showList :: [Csf] -> ShowS #
Eq Csf Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Csf -> Csf -> Bool # (/=) :: Csf -> Csf -> Bool #
Ord Csf Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Csf -> Csf -> Ordering # (<) :: Csf -> Csf -> Bool # (<=) :: Csf -> Csf -> Bool # (>) :: Csf -> Csf -> Bool # (>=) :: Csf -> Csf -> Bool # max :: Csf -> Csf -> Csf # min :: Csf -> Csf -> Csf #
type Rep Csf Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Csf = D1 ('MetaData "Csf" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Csf" 'PrefixI 'True) (S1 ('MetaSel ('Just "coefficient") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: (S1 ('MetaSel ('Just "detCoefficient") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix2 Double))) :: S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)))))

data Determinant Source #

Constructors

Determinant
Fields coefficient :: (Maybe (Vector S Double)) list :: (Maybe (Vector Word8)) num :: (Maybe Int)

Instances

Instances details

Generic Determinant Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Determinant :: Type -> Type # Methods from :: Determinant -> Rep Determinant x # to :: Rep Determinant x -> Determinant #
Show Determinant Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Determinant -> ShowS # show :: Determinant -> String # showList :: [Determinant] -> ShowS #
Eq Determinant Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Determinant -> Determinant -> Bool # (/=) :: Determinant -> Determinant -> Bool #
Ord Determinant Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Determinant -> Determinant -> Ordering # (<) :: Determinant -> Determinant -> Bool # (<=) :: Determinant -> Determinant -> Bool # (>) :: Determinant -> Determinant -> Bool # (>=) :: Determinant -> Determinant -> Bool # max :: Determinant -> Determinant -> Determinant # min :: Determinant -> Determinant -> Determinant #
type Rep Determinant Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Determinant = D1 ('MetaData "Determinant" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Determinant" 'PrefixI 'True) (S1 ('MetaSel ('Just "coefficient") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: (S1 ('MetaSel ('Just "list") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector Word8))) :: S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)))))

data Ecp Source #

Constructors

Ecp
Fields angMom :: (Maybe (Vector S Int)) coefficient :: (Maybe (Vector S Double)) exponent :: (Maybe (Vector S Double)) maxAngMomPlus1 :: (Maybe (Vector S Int)) nucleusIndex :: (Maybe (Vector S Int)) num :: (Maybe Int) power :: (Maybe (Vector S Int)) zCore :: (Maybe (Vector S Int))

Instances

Instances details

Generic Ecp Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Ecp :: Type -> Type # Methods from :: Ecp -> Rep Ecp x # to :: Rep Ecp x -> Ecp #
Show Ecp Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Ecp -> ShowS # show :: Ecp -> String # showList :: [Ecp] -> ShowS #
Eq Ecp Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Ecp -> Ecp -> Bool # (/=) :: Ecp -> Ecp -> Bool #
Ord Ecp Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Ecp -> Ecp -> Ordering # (<) :: Ecp -> Ecp -> Bool # (<=) :: Ecp -> Ecp -> Bool # (>) :: Ecp -> Ecp -> Bool # (>=) :: Ecp -> Ecp -> Bool # max :: Ecp -> Ecp -> Ecp # min :: Ecp -> Ecp -> Ecp #
type Rep Ecp Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Ecp = D1 ('MetaData "Ecp" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Ecp" 'PrefixI 'True) (((S1 ('MetaSel ('Just "angMom") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))) :: S1 ('MetaSel ('Just "coefficient") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double)))) :: (S1 ('MetaSel ('Just "exponent") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "maxAngMomPlus1") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))))) :: ((S1 ('MetaSel ('Just "nucleusIndex") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))) :: S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))) :: (S1 ('MetaSel ('Just "power") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))) :*: S1 ('MetaSel ('Just "zCore") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int)))))))

data Electron Source #

Constructors

Electron
Fields dnNum :: (Maybe Int) num :: (Maybe Int) upNum :: (Maybe Int)

Instances

Instances details

Generic Electron Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Electron :: Type -> Type # Methods from :: Electron -> Rep Electron x # to :: Rep Electron x -> Electron #
Show Electron Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Electron -> ShowS # show :: Electron -> String # showList :: [Electron] -> ShowS #
Eq Electron Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Electron -> Electron -> Bool # (/=) :: Electron -> Electron -> Bool #
Ord Electron Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Electron -> Electron -> Ordering # (<) :: Electron -> Electron -> Bool # (<=) :: Electron -> Electron -> Bool # (>) :: Electron -> Electron -> Bool # (>=) :: Electron -> Electron -> Bool # max :: Electron -> Electron -> Electron # min :: Electron -> Electron -> Electron #
type Rep Electron Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Electron = D1 ('MetaData "Electron" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Electron" 'PrefixI 'True) (S1 ('MetaSel ('Just "dnNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: (S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "upNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)))))

data Grid Source #

Constructors

Grid

Fields

Instances

Instances details

Generic Grid Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Grid :: Type -> Type # Methods from :: Grid -> Rep Grid x # to :: Rep Grid x -> Grid #
Show Grid Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Grid -> ShowS # show :: Grid -> String # showList :: [Grid] -> ShowS #
Eq Grid Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Grid -> Grid -> Bool # (/=) :: Grid -> Grid -> Bool #
Ord Grid Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Grid -> Grid -> Ordering # (<) :: Grid -> Grid -> Bool # (<=) :: Grid -> Grid -> Bool # (>) :: Grid -> Grid -> Bool # (>=) :: Grid -> Grid -> Bool # max :: Grid -> Grid -> Grid # min :: Grid -> Grid -> Grid #
type Rep Grid Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Grid = D1 ('MetaData "Grid" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Grid" 'PrefixI 'True) (((S1 ('MetaSel ('Just "angCoord") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: (S1 ('MetaSel ('Just "angNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "angWeight") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))))) :: (S1 ('MetaSel ('Just "coord") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: (S1 ('MetaSel ('Just "description") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text)) :: S1 ('MetaSel ('Just "maxAngNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))))) :: ((S1 ('MetaSel ('Just "minAngNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: (S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "radCoord") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))))) :: ((S1 ('MetaSel ('Just "radNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "radPrecision") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Double))) :: (S1 ('MetaSel ('Just "radWeight") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "weight") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))))))))

data Jastrow Source #

Constructors

Jastrow
Fields ee :: (Maybe (Vector S Double)) eeNum :: (Maybe Int) eeScaling :: (Maybe Double) een :: (Maybe (Vector S Double)) eenNucleus :: (Maybe (Vector S Int)) eenNum :: (Maybe Int) en :: (Maybe (Vector S Double)) enNucleus :: (Maybe (Vector S Int)) enNum :: (Maybe Int) enScaling :: (Maybe (Vector S Double)) type' :: (Maybe Text)

Instances

Instances details

Generic Jastrow Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Jastrow :: Type -> Type # Methods from :: Jastrow -> Rep Jastrow x # to :: Rep Jastrow x -> Jastrow #
Show Jastrow Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Jastrow -> ShowS # show :: Jastrow -> String # showList :: [Jastrow] -> ShowS #
Eq Jastrow Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Jastrow -> Jastrow -> Bool # (/=) :: Jastrow -> Jastrow -> Bool #
Ord Jastrow Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Jastrow -> Jastrow -> Ordering # (<) :: Jastrow -> Jastrow -> Bool # (<=) :: Jastrow -> Jastrow -> Bool # (>) :: Jastrow -> Jastrow -> Bool # (>=) :: Jastrow -> Jastrow -> Bool # max :: Jastrow -> Jastrow -> Jastrow # min :: Jastrow -> Jastrow -> Jastrow #
type Rep Jastrow Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Jastrow = D1 ('MetaData "Jastrow" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Jastrow" 'PrefixI 'True) (((S1 ('MetaSel ('Just "ee") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "eeNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))) :: (S1 ('MetaSel ('Just "eeScaling") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Double)) :: (S1 ('MetaSel ('Just "een") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "eenNucleus") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int)))))) :: ((S1 ('MetaSel ('Just "eenNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: (S1 ('MetaSel ('Just "en") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "enNucleus") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))))) :: (S1 ('MetaSel ('Just "enNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: (S1 ('MetaSel ('Just "enScaling") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "type'") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text)))))))

data Metadata Source #

Constructors

Metadata
Fields author :: (Maybe (Vector B Text)) authorNum :: (Maybe Int) code :: (Maybe (Vector B Text)) codeNum :: (Maybe Int) description :: (Maybe Text) packageVersion :: (Maybe Text) unsafe :: (Maybe Int)

Instances

Instances details

Generic Metadata Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Metadata :: Type -> Type # Methods from :: Metadata -> Rep Metadata x # to :: Rep Metadata x -> Metadata #
Show Metadata Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Metadata -> ShowS # show :: Metadata -> String # showList :: [Metadata] -> ShowS #
Eq Metadata Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Metadata -> Metadata -> Bool # (/=) :: Metadata -> Metadata -> Bool #
Ord Metadata Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Metadata -> Metadata -> Ordering # (<) :: Metadata -> Metadata -> Bool # (<=) :: Metadata -> Metadata -> Bool # (>) :: Metadata -> Metadata -> Bool # (>=) :: Metadata -> Metadata -> Bool # max :: Metadata -> Metadata -> Metadata # min :: Metadata -> Metadata -> Metadata #
type Rep Metadata Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Metadata = D1 ('MetaData "Metadata" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Metadata" 'PrefixI 'True) ((S1 ('MetaSel ('Just "author") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector B Text))) :: (S1 ('MetaSel ('Just "authorNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "code") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector B Text))))) :: ((S1 ('MetaSel ('Just "codeNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "description") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text))) :: (S1 ('MetaSel ('Just "packageVersion") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text)) :: S1 ('MetaSel ('Just "unsafe") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))))))

data Mo Source #

Constructors

Mo
Fields class' :: (Maybe (Vector B Text)) coefficient :: (Maybe (Matrix S Double)) coefficientIm :: (Maybe (Matrix S Double)) energy :: (Maybe (Vector S Double)) kPoint :: (Maybe (Vector S Int)) num :: (Maybe Int) occupation :: (Maybe (Vector S Double)) spin :: (Maybe (Vector S Int)) symmetry :: (Maybe (Vector B Text)) type' :: (Maybe Text)

Instances

Instances details

Generic Mo Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Mo :: Type -> Type # Methods from :: Mo -> Rep Mo x # to :: Rep Mo x -> Mo #
Show Mo Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Mo -> ShowS # show :: Mo -> String # showList :: [Mo] -> ShowS #
Eq Mo Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Mo -> Mo -> Bool # (/=) :: Mo -> Mo -> Bool #
Ord Mo Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Mo -> Mo -> Ordering # (<) :: Mo -> Mo -> Bool # (<=) :: Mo -> Mo -> Bool # (>) :: Mo -> Mo -> Bool # (>=) :: Mo -> Mo -> Bool # max :: Mo -> Mo -> Mo # min :: Mo -> Mo -> Mo #
type Rep Mo Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Mo = D1 ('MetaData "Mo" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Mo" 'PrefixI 'True) (((S1 ('MetaSel ('Just "class'") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector B Text))) :: S1 ('MetaSel ('Just "coefficient") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double)))) :: (S1 ('MetaSel ('Just "coefficientIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: (S1 ('MetaSel ('Just "energy") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "kPoint") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int)))))) :: ((S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "occupation") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double)))) :: (S1 ('MetaSel ('Just "spin") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Int))) :: (S1 ('MetaSel ('Just "symmetry") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector B Text))) :*: S1 ('MetaSel ('Just "type'") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text)))))))

data Mo1eInt Source #

Constructors

Mo1eInt

Fields

coreHamiltonian :: (Maybe (Matrix S Double))
coreHamiltonianIm :: (Maybe (Matrix S Double))
ecp :: (Maybe (Matrix S Double))
ecpIm :: (Maybe (Matrix S Double))
kinetic :: (Maybe (Matrix S Double))
kineticIm :: (Maybe (Matrix S Double))
overlap :: (Maybe (Matrix S Double))
overlapIm :: (Maybe (Matrix S Double))
potentialNE :: (Maybe (Matrix S Double))
potentialNEIm :: (Maybe (Matrix S Double))

Instances

Instances details

Generic Mo1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Mo1eInt :: Type -> Type # Methods from :: Mo1eInt -> Rep Mo1eInt x # to :: Rep Mo1eInt x -> Mo1eInt #
Show Mo1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Mo1eInt -> ShowS # show :: Mo1eInt -> String # showList :: [Mo1eInt] -> ShowS #
Eq Mo1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Mo1eInt -> Mo1eInt -> Bool # (/=) :: Mo1eInt -> Mo1eInt -> Bool #
Ord Mo1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Mo1eInt -> Mo1eInt -> Ordering # (<) :: Mo1eInt -> Mo1eInt -> Bool # (<=) :: Mo1eInt -> Mo1eInt -> Bool # (>) :: Mo1eInt -> Mo1eInt -> Bool # (>=) :: Mo1eInt -> Mo1eInt -> Bool # max :: Mo1eInt -> Mo1eInt -> Mo1eInt # min :: Mo1eInt -> Mo1eInt -> Mo1eInt #
type Rep Mo1eInt Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Mo1eInt = D1 ('MetaData "Mo1eInt" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Mo1eInt" 'PrefixI 'True) (((S1 ('MetaSel ('Just "coreHamiltonian") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: S1 ('MetaSel ('Just "coreHamiltonianIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double)))) :: (S1 ('MetaSel ('Just "ecp") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: (S1 ('MetaSel ('Just "ecpIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: S1 ('MetaSel ('Just "kinetic") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double)))))) :: ((S1 ('MetaSel ('Just "kineticIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: S1 ('MetaSel ('Just "overlap") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double)))) :: (S1 ('MetaSel ('Just "overlapIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: (S1 ('MetaSel ('Just "potentialNE") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :*: S1 ('MetaSel ('Just "potentialNEIm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))))))))

data Mo2eInt Source #

Constructors

Mo2eInt
Fields eri :: (Maybe (CooArray U Ix4 Double)) eriCholesky :: (Maybe (CooArray U Ix3 Double)) eriCholeskyNum :: (Maybe Int) eriLr :: (Maybe (CooArray U Ix4 Double)) eriLrCholesky :: (Maybe (CooArray U Ix3 Double)) eriLrCholeskyNum :: (Maybe Int)

Instances

Instances details

Generic Mo2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Mo2eInt :: Type -> Type # Methods from :: Mo2eInt -> Rep Mo2eInt x # to :: Rep Mo2eInt x -> Mo2eInt #
Show Mo2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Mo2eInt -> ShowS # show :: Mo2eInt -> String # showList :: [Mo2eInt] -> ShowS #
Eq Mo2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Mo2eInt -> Mo2eInt -> Bool # (/=) :: Mo2eInt -> Mo2eInt -> Bool #
Ord Mo2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Mo2eInt -> Mo2eInt -> Ordering # (<) :: Mo2eInt -> Mo2eInt -> Bool # (<=) :: Mo2eInt -> Mo2eInt -> Bool # (>) :: Mo2eInt -> Mo2eInt -> Bool # (>=) :: Mo2eInt -> Mo2eInt -> Bool # max :: Mo2eInt -> Mo2eInt -> Mo2eInt # min :: Mo2eInt -> Mo2eInt -> Mo2eInt #
type Rep Mo2eInt Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Mo2eInt = D1 ('MetaData "Mo2eInt" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Mo2eInt" 'PrefixI 'True) ((S1 ('MetaSel ('Just "eri") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double))) :: (S1 ('MetaSel ('Just "eriCholesky") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix3 Double))) :: S1 ('MetaSel ('Just "eriCholeskyNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)))) :: (S1 ('MetaSel ('Just "eriLr") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double))) :: (S1 ('MetaSel ('Just "eriLrCholesky") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix3 Double))) :*: S1 ('MetaSel ('Just "eriLrCholeskyNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))))))

data Nucleus Source #

Constructors

Nucleus
Fields charge :: (Maybe (Vector S Double)) coord :: (Maybe (Matrix S Double)) label :: (Maybe (Vector B Text)) num :: (Maybe Int) pointGroup :: (Maybe Text) repulsion :: (Maybe Double)

Instances

Instances details

Generic Nucleus Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Nucleus :: Type -> Type # Methods from :: Nucleus -> Rep Nucleus x # to :: Rep Nucleus x -> Nucleus #
Show Nucleus Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Nucleus -> ShowS # show :: Nucleus -> String # showList :: [Nucleus] -> ShowS #
Eq Nucleus Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Nucleus -> Nucleus -> Bool # (/=) :: Nucleus -> Nucleus -> Bool #
Ord Nucleus Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Nucleus -> Nucleus -> Ordering # (<) :: Nucleus -> Nucleus -> Bool # (<=) :: Nucleus -> Nucleus -> Bool # (>) :: Nucleus -> Nucleus -> Bool # (>=) :: Nucleus -> Nucleus -> Bool # max :: Nucleus -> Nucleus -> Nucleus # min :: Nucleus -> Nucleus -> Nucleus #
type Rep Nucleus Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Nucleus = D1 ('MetaData "Nucleus" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Nucleus" 'PrefixI 'True) ((S1 ('MetaSel ('Just "charge") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: (S1 ('MetaSel ('Just "coord") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: S1 ('MetaSel ('Just "label") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector B Text))))) :: (S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: (S1 ('MetaSel ('Just "pointGroup") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text)) :*: S1 ('MetaSel ('Just "repulsion") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Double))))))

data Pbc Source #

Constructors

Pbc
Fields kPoint :: (Maybe (Vector S Double)) kPointNum :: (Maybe Int) kPointWeight :: (Maybe (Vector S Double)) periodic :: (Maybe Int)

Instances

Instances details

Generic Pbc Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Pbc :: Type -> Type # Methods from :: Pbc -> Rep Pbc x # to :: Rep Pbc x -> Pbc #
Show Pbc Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Pbc -> ShowS # show :: Pbc -> String # showList :: [Pbc] -> ShowS #
Eq Pbc Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Pbc -> Pbc -> Bool # (/=) :: Pbc -> Pbc -> Bool #
Ord Pbc Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Pbc -> Pbc -> Ordering # (<) :: Pbc -> Pbc -> Bool # (<=) :: Pbc -> Pbc -> Bool # (>) :: Pbc -> Pbc -> Bool # (>=) :: Pbc -> Pbc -> Bool # max :: Pbc -> Pbc -> Pbc # min :: Pbc -> Pbc -> Pbc #
type Rep Pbc Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Pbc = D1 ('MetaData "Pbc" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Pbc" 'PrefixI 'True) ((S1 ('MetaSel ('Just "kPoint") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "kPointNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))) :: (S1 ('MetaSel ('Just "kPointWeight") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :*: S1 ('MetaSel ('Just "periodic") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)))))

data Qmc Source #

Constructors

Qmc
Fields eLoc :: (Maybe (Vector S Double)) num :: (Maybe Int) point :: (Maybe (Array S Ix3 Double)) psi :: (Maybe (Vector S Double))

Instances

Instances details

Generic Qmc Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Qmc :: Type -> Type # Methods from :: Qmc -> Rep Qmc x # to :: Rep Qmc x -> Qmc #
Show Qmc Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Qmc -> ShowS # show :: Qmc -> String # showList :: [Qmc] -> ShowS #
Eq Qmc Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Qmc -> Qmc -> Bool # (/=) :: Qmc -> Qmc -> Bool #
Ord Qmc Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Qmc -> Qmc -> Ordering # (<) :: Qmc -> Qmc -> Bool # (<=) :: Qmc -> Qmc -> Bool # (>) :: Qmc -> Qmc -> Bool # (>=) :: Qmc -> Qmc -> Bool # max :: Qmc -> Qmc -> Qmc # min :: Qmc -> Qmc -> Qmc #
type Rep Qmc Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Qmc = D1 ('MetaData "Qmc" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Qmc" 'PrefixI 'True) ((S1 ('MetaSel ('Just "eLoc") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))) :: S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))) :: (S1 ('MetaSel ('Just "point") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Array S Ix3 Double))) :*: S1 ('MetaSel ('Just "psi") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector S Double))))))

data Rdm Source #

Constructors

Rdm

Fields

_1e :: (Maybe (Matrix S Double))
_1eDn :: (Maybe (Matrix S Double))
_1eTransition :: (Maybe (Array S Ix4 Double))
_1eUp :: (Maybe (Matrix S Double))
_2e :: (Maybe (CooArray U Ix4 Double))
_2eCholesky :: (Maybe (CooArray U Ix3 Double))
_2eCholeskyNum :: (Maybe Int)
_2eDndn :: (Maybe (CooArray U Ix4 Double))
_2eDndnCholesky :: (Maybe (CooArray U Ix3 Double))
_2eDndnCholeskyNum :: (Maybe Int)
_2eTransition :: (Maybe (CooArray U (IxN 6) Double))
_2eUpdn :: (Maybe (CooArray U Ix4 Double))
_2eUpdnCholesky :: (Maybe (CooArray U Ix3 Double))
_2eUpdnCholeskyNum :: (Maybe Int)
_2eUpup :: (Maybe (CooArray U Ix4 Double))
_2eUpupCholesky :: (Maybe (CooArray U Ix3 Double))
_2eUpupCholeskyNum :: (Maybe Int)

Instances

Instances details

Generic Rdm Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep Rdm :: Type -> Type # Methods from :: Rdm -> Rep Rdm x # to :: Rep Rdm x -> Rdm #
Show Rdm Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> Rdm -> ShowS # show :: Rdm -> String # showList :: [Rdm] -> ShowS #
Eq Rdm Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: Rdm -> Rdm -> Bool # (/=) :: Rdm -> Rdm -> Bool #
Ord Rdm Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: Rdm -> Rdm -> Ordering # (<) :: Rdm -> Rdm -> Bool # (<=) :: Rdm -> Rdm -> Bool # (>) :: Rdm -> Rdm -> Bool # (>=) :: Rdm -> Rdm -> Bool # max :: Rdm -> Rdm -> Rdm # min :: Rdm -> Rdm -> Rdm #
type Rep Rdm Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep Rdm = D1 ('MetaData "Rdm" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "Rdm" 'PrefixI 'True) ((((S1 ('MetaSel ('Just "_1e") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))) :: S1 ('MetaSel ('Just "_1eDn") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double)))) :: (S1 ('MetaSel ('Just "_1eTransition") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Array S Ix4 Double))) :: S1 ('MetaSel ('Just "_1eUp") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Matrix S Double))))) :: ((S1 ('MetaSel ('Just "_2e") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double))) :: S1 ('MetaSel ('Just "_2eCholesky") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix3 Double)))) :: (S1 ('MetaSel ('Just "_2eCholeskyNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: S1 ('MetaSel ('Just "_2eDndn") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double)))))) :: (((S1 ('MetaSel ('Just "_2eDndnCholesky") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix3 Double))) :: S1 ('MetaSel ('Just "_2eDndnCholeskyNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))) :: (S1 ('MetaSel ('Just "_2eTransition") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U (IxN 6) Double))) :: S1 ('MetaSel ('Just "_2eUpdn") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double))))) :: ((S1 ('MetaSel ('Just "_2eUpdnCholesky") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix3 Double))) :: S1 ('MetaSel ('Just "_2eUpdnCholeskyNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))) :: (S1 ('MetaSel ('Just "_2eUpup") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix4 Double))) :: (S1 ('MetaSel ('Just "_2eUpupCholesky") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (CooArray U Ix3 Double))) :: S1 ('MetaSel ('Just "_2eUpupCholeskyNum") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))))))))

data State Source #

Constructors

State
Fields currentLabel :: (Maybe Text) energy :: (Maybe Double) fileName :: (Maybe (Vector B Text)) id :: (Maybe Int) label :: (Maybe (Vector B Text)) num :: (Maybe Int)

Instances

Instances details

Generic State Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep State :: Type -> Type # Methods from :: State -> Rep State x # to :: Rep State x -> State #
Show State Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> State -> ShowS # show :: State -> String # showList :: [State] -> ShowS #
Eq State Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: State -> State -> Bool # (/=) :: State -> State -> Bool #
Ord State Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: State -> State -> Ordering # (<) :: State -> State -> Bool # (<=) :: State -> State -> Bool # (>) :: State -> State -> Bool # (>=) :: State -> State -> Bool # max :: State -> State -> State # min :: State -> State -> State #
type Rep State Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep State = D1 ('MetaData "State" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "State" 'PrefixI 'True) ((S1 ('MetaSel ('Just "currentLabel") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Text)) :: (S1 ('MetaSel ('Just "energy") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Double)) :: S1 ('MetaSel ('Just "fileName") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector B Text))))) :: (S1 ('MetaSel ('Just "id") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int)) :: (S1 ('MetaSel ('Just "label") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe (Vector B Text))) :*: S1 ('MetaSel ('Just "num") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))))))

data TREXIO Source #

Constructors

TREXIO
Fields amplitude :: Amplitude ao :: Ao ao1eInt :: Ao1eInt ao2eInt :: Ao2eInt basis :: Basis cell :: Cell csf :: Csf determinant :: Determinant ecp :: Ecp electron :: Electron grid :: Grid jastrow :: Jastrow metadata :: Metadata mo :: Mo mo1eInt :: Mo1eInt mo2eInt :: Mo2eInt nucleus :: Nucleus pbc :: Pbc qmc :: Qmc rdm :: Rdm state :: State

Instances

Instances details

Generic TREXIO Source #
Instance details Defined in TREXIO.HighLevel.Records Associated Types type Rep TREXIO :: Type -> Type # Methods from :: TREXIO -> Rep TREXIO x # to :: Rep TREXIO x -> TREXIO #
Show TREXIO Source #
Instance details Defined in TREXIO.HighLevel.Records Methods showsPrec :: Int -> TREXIO -> ShowS # show :: TREXIO -> String # showList :: [TREXIO] -> ShowS #
Eq TREXIO Source #
Instance details Defined in TREXIO.HighLevel.Records Methods (==) :: TREXIO -> TREXIO -> Bool # (/=) :: TREXIO -> TREXIO -> Bool #
Ord TREXIO Source #
Instance details Defined in TREXIO.HighLevel.Records Methods compare :: TREXIO -> TREXIO -> Ordering # (<) :: TREXIO -> TREXIO -> Bool # (<=) :: TREXIO -> TREXIO -> Bool # (>) :: TREXIO -> TREXIO -> Bool # (>=) :: TREXIO -> TREXIO -> Bool # max :: TREXIO -> TREXIO -> TREXIO # min :: TREXIO -> TREXIO -> TREXIO #
type Rep TREXIO Source #
Instance details Defined in TREXIO.HighLevel.Records type Rep TREXIO = D1 ('MetaData "TREXIO" "TREXIO.HighLevel.Records" "trexio-hs-0.1.0-inplace" 'False) (C1 ('MetaCons "TREXIO" 'PrefixI 'True) ((((S1 ('MetaSel ('Just "amplitude") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Amplitude) :: S1 ('MetaSel ('Just "ao") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Ao)) :: (S1 ('MetaSel ('Just "ao1eInt") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Ao1eInt) :: (S1 ('MetaSel ('Just "ao2eInt") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Ao2eInt) :: S1 ('MetaSel ('Just "basis") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Basis)))) :: ((S1 ('MetaSel ('Just "cell") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Cell) :: S1 ('MetaSel ('Just "csf") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Csf)) :: (S1 ('MetaSel ('Just "determinant") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Determinant) :: (S1 ('MetaSel ('Just "ecp") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Ecp) :: S1 ('MetaSel ('Just "electron") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Electron))))) :: (((S1 ('MetaSel ('Just "grid") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Grid) :: S1 ('MetaSel ('Just "jastrow") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Jastrow)) :: (S1 ('MetaSel ('Just "metadata") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Metadata) :: (S1 ('MetaSel ('Just "mo") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Mo) :: S1 ('MetaSel ('Just "mo1eInt") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Mo1eInt)))) :: ((S1 ('MetaSel ('Just "mo2eInt") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Mo2eInt) :: (S1 ('MetaSel ('Just "nucleus") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Nucleus) :: S1 ('MetaSel ('Just "pbc") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Pbc))) :: (S1 ('MetaSel ('Just "qmc") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Qmc) :: (S1 ('MetaSel ('Just "rdm") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 Rdm) :: S1 ('MetaSel ('Just "state") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 State)))))))