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.Records

Description

 

Documentation

data Amplitude Source #

Instances

Instances details
Generic Amplitude Source # 
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Defined in TREXIO.HighLevel.Records

Associated Types

type Rep Amplitude :: Type -> Type #

Show Amplitude Source # 
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Defined in TREXIO.HighLevel.Records

Eq Amplitude Source # 
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Defined in TREXIO.HighLevel.Records

Ord Amplitude Source # 
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type Rep Amplitude Source # 
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Defined in TREXIO.HighLevel.Records

data Ao Source #

Constructors

Ao 

Instances

Instances details
Generic Ao Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Methods

showsPrec :: Int -> Ao -> ShowS #

show :: Ao -> String #

showList :: [Ao] -> ShowS #

Eq Ao Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Ao -> Ao -> Bool #

(/=) :: Ao -> Ao -> Bool #

Ord Ao Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

data Ao1eInt Source #

Instances

Instances details
Generic Ao1eInt Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Eq Ao1eInt Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Ao1eInt -> Ao1eInt -> Bool #

(/=) :: Ao1eInt -> Ao1eInt -> Bool #

Ord Ao1eInt Source # 
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Defined in TREXIO.HighLevel.Records

type Rep Ao1eInt Source # 
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Defined in TREXIO.HighLevel.Records

data Ao2eInt Source #

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Instances details
Generic Ao2eInt Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Eq Ao2eInt Source # 
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(==) :: Ao2eInt -> Ao2eInt -> Bool #

(/=) :: Ao2eInt -> Ao2eInt -> Bool #

Ord Ao2eInt Source # 
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Defined in TREXIO.HighLevel.Records

type Rep Ao2eInt Source # 
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Defined in TREXIO.HighLevel.Records

data Basis Source #

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Instances details
Generic Basis Source # 
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Defined in TREXIO.HighLevel.Records

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type Rep Basis :: Type -> Type #

Methods

from :: Basis -> Rep Basis x #

to :: Rep Basis x -> Basis #

Show Basis Source # 
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Defined in TREXIO.HighLevel.Records

Methods

showsPrec :: Int -> Basis -> ShowS #

show :: Basis -> String #

showList :: [Basis] -> ShowS #

Eq Basis Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Basis -> Basis -> Bool #

(/=) :: Basis -> Basis -> Bool #

Ord Basis Source # 
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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 "eCut") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Double)) :*: S1 ('MetaSel ('Just "exponent") '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 "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

Instances

Instances details
Generic Cell Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Methods

showsPrec :: Int -> Cell -> ShowS #

show :: Cell -> String #

showList :: [Cell] -> ShowS #

Eq Cell Source # 
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(==) :: Cell -> Cell -> Bool #

(/=) :: Cell -> Cell -> Bool #

Ord Cell Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

data Csf Source #

Constructors

Csf 

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Instances details
Generic Csf Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

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showsPrec :: Int -> Csf -> ShowS #

show :: Csf -> String #

showList :: [Csf] -> ShowS #

Eq Csf Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Csf -> Csf -> Bool #

(/=) :: Csf -> Csf -> Bool #

Ord Csf Source # 
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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

Instances

Instances details
Generic Determinant Source # 
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Defined in TREXIO.HighLevel.Records

Associated Types

type Rep Determinant :: Type -> Type #

Show Determinant Source # 
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Eq Determinant Source # 
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Ord Determinant Source # 
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type Rep Determinant Source # 
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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 #

Instances

Instances details
Generic Ecp Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Methods

showsPrec :: Int -> Ecp -> ShowS #

show :: Ecp -> String #

showList :: [Ecp] -> ShowS #

Eq Ecp Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Ecp -> Ecp -> Bool #

(/=) :: Ecp -> Ecp -> Bool #

Ord Ecp Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

data Electron Source #

Constructors

Electron 

Fields

Instances

Instances details
Generic Electron Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Eq Electron Source # 
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Defined in TREXIO.HighLevel.Records

Ord Electron Source # 
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type Rep Electron Source # 
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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 #

Instances

Instances details
Generic Grid Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Methods

showsPrec :: Int -> Grid -> ShowS #

show :: Grid -> String #

showList :: [Grid] -> ShowS #

Eq Grid Source # 
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Methods

(==) :: Grid -> Grid -> Bool #

(/=) :: Grid -> Grid -> Bool #

Ord Grid Source # 
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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 #

Instances

Instances details
Generic Jastrow Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Eq Jastrow Source # 
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Methods

(==) :: Jastrow -> Jastrow -> Bool #

(/=) :: Jastrow -> Jastrow -> Bool #

Ord Jastrow Source # 
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Defined in TREXIO.HighLevel.Records

type Rep Jastrow Source # 
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Defined in TREXIO.HighLevel.Records

data Metadata Source #

Instances

Instances details
Generic Metadata Source # 
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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 # 
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Eq Metadata Source # 
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Ord Metadata Source # 
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type Rep Metadata Source # 
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Defined in TREXIO.HighLevel.Records

data Mo Source #

Instances

Instances details
Generic Mo Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Methods

showsPrec :: Int -> Mo -> ShowS #

show :: Mo -> String #

showList :: [Mo] -> ShowS #

Eq Mo Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Mo -> Mo -> Bool #

(/=) :: Mo -> Mo -> Bool #

Ord Mo Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

data Mo1eInt Source #

Instances

Instances details
Generic Mo1eInt Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Eq Mo1eInt Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Mo1eInt -> Mo1eInt -> Bool #

(/=) :: Mo1eInt -> Mo1eInt -> Bool #

Ord Mo1eInt Source # 
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Defined in TREXIO.HighLevel.Records

type Rep Mo1eInt Source # 
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Defined in TREXIO.HighLevel.Records

data Mo2eInt Source #

Instances

Instances details
Generic Mo2eInt Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Eq Mo2eInt Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Mo2eInt -> Mo2eInt -> Bool #

(/=) :: Mo2eInt -> Mo2eInt -> Bool #

Ord Mo2eInt Source # 
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Defined in TREXIO.HighLevel.Records

type Rep Mo2eInt Source # 
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Defined in TREXIO.HighLevel.Records

data Nucleus Source #

Constructors

Nucleus 

Instances

Instances details
Generic Nucleus Source # 
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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 # 
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Eq Nucleus Source # 
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Methods

(==) :: Nucleus -> Nucleus -> Bool #

(/=) :: Nucleus -> Nucleus -> Bool #

Ord Nucleus Source # 
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Defined in TREXIO.HighLevel.Records

type Rep Nucleus Source # 
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Defined in TREXIO.HighLevel.Records

data Pbc Source #

Constructors

Pbc 

Fields

Instances

Instances details
Generic Pbc Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Methods

showsPrec :: Int -> Pbc -> ShowS #

show :: Pbc -> String #

showList :: [Pbc] -> ShowS #

Eq Pbc Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Pbc -> Pbc -> Bool #

(/=) :: Pbc -> Pbc -> Bool #

Ord Pbc Source # 
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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 "periodic") 'NoSourceUnpackedness 'NoSourceStrictness 'DecidedLazy) (Rec0 (Maybe Int))))

data Qmc Source #

Constructors

Qmc 

Fields

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 # 
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Defined in TREXIO.HighLevel.Records

Methods

showsPrec :: Int -> Qmc -> ShowS #

show :: Qmc -> String #

showList :: [Qmc] -> ShowS #

Eq Qmc Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Qmc -> Qmc -> Bool #

(/=) :: Qmc -> Qmc -> Bool #

Ord Qmc Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

data Rdm Source #

Instances

Instances details
Generic Rdm Source # 
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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 # 
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Defined in TREXIO.HighLevel.Records

Methods

showsPrec :: Int -> Rdm -> ShowS #

show :: Rdm -> String #

showList :: [Rdm] -> ShowS #

Eq Rdm Source # 
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Defined in TREXIO.HighLevel.Records

Methods

(==) :: Rdm -> Rdm -> Bool #

(/=) :: Rdm -> Rdm -> Bool #

Ord Rdm Source # 
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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 "_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 "_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 

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

data TREXIO Source #

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

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

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)))))))