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HartreeFock.cabal
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name: HartreeFock
version: 0.1.0.0
synopsis: Hartree-Fock SCF method for ab-initio computational chemistry.
description: Hartree-Fock Self Consistent Field method is the foundation of modern ab-inito computational chemistry.
This package aims to overcome many years of painful Fortran programming while bringing as much
performance as classical packages yet leveraging new computing paradigms upon modern Haskell features.
category: computational chemistry
author: felipe zapata, angel alvarez, alessio valentini
maintainer: [email protected]
copyright: 2016 Author name here
license: BSD3
license-file: LICENSE
build-type: Simple
cabal-version: >= 1.10
Flag Debug
Description: Enable debug support
Default:False
Library
ghc-options:
-Odph
-fno-liberate-case
-funfolding-use-threshold1000
-funfolding-keeness-factor1000
-- -fllvm
-optlo-O3
build-depends:
async
, attoparsec
, base >= 4.7 && < 5
, bytestring
, Cabal
, cereal
, cmdargs
, containers
, deepseq
, directory
, either
, erf
, filepath
, gamma
, hmatrix
, mtl
, monad-memo
, parallel
, parsec
, primitive
, process
, repa
, repa-algorithms
, split
, vector
, vector-algorithms
other-extensions:
BangPatterns
DeriveDataTypeable
exposed-modules:
Paths_HartreeFock
Science.QuantumChemistry.BasisSet
Science.QuantumChemistry.ConcurrencyTools
Science.QuantumChemistry.HartreeFock
Science.QuantumChemistry.HsFock
Science.QuantumChemistry.Integrals
Science.QuantumChemistry.NumericalTools
Science.QuantumChemistry.ParsecTools
default-language: Haskell2010
other-modules:
Science.QuantumChemistry.BasisSet.FetchBasis
Science.QuantumChemistry.BasisSet.NormalizeBasis
Science.QuantumChemistry.BasisSet.SerializeBasis
Science.QuantumChemistry.ConcurrencyTools.Logger
Science.QuantumChemistry.Error
Science.QuantumChemistry.GlobalTypes
Science.QuantumChemistry.HartreeFock.BasisOrthogonalization
Science.QuantumChemistry.HartreeFock.DIIS
Science.QuantumChemistry.HartreeFock.HartreeFock
Science.QuantumChemistry.HsFock.Initialize
Science.QuantumChemistry.HsFock.OptsCheck
Science.QuantumChemistry.HsFock.Project
Science.QuantumChemistry.HsFock.SampleProjects
Science.QuantumChemistry.Integrals.IntegralsEvaluation
Science.QuantumChemistry.NumericalTools.Boys
Science.QuantumChemistry.NumericalTools.EigenValues
Science.QuantumChemistry.NumericalTools.GaussElimination
Science.QuantumChemistry.NumericalTools.JacobiMethod
Science.QuantumChemistry.NumericalTools.JacobiMethodST
Science.QuantumChemistry.NumericalTools.LinearAlgebra
Science.QuantumChemistry.NumericalTools.PointsWeights
Science.QuantumChemistry.NumericalTools.TableBoys
Science.QuantumChemistry.NumericalTools.VectorTools
Science.QuantumChemistry.ParsecTools.ParseUtils
Science.QuantumChemistry.ParsecTools.ParseXYZ
Science.QuantumChemistry.ParsecTools.ParserBasis
Science.QuantumChemistry.Units
executable hsFock
Main-is: Main.hs
ghc-options:
-Odph
-rtsopts
-fno-liberate-case
-funfolding-use-threshold1000
-funfolding-keeness-factor1000
-- -fllvm
-optlo-O3
-threaded
build-depends:
async
, attoparsec
, base >= 4.7 && < 5
, bytestring
, Cabal
, cereal
, cmdargs
, containers
, deepseq
, directory
, either
, erf
, filepath
, gamma
, hmatrix
, mtl
, monad-memo
, parallel
, parsec
, primitive
, process
, repa
, repa-algorithms
, split
, vector
, vector-algorithms
other-modules:
Science.QuantumChemistry.BasisSet
Science.QuantumChemistry.ConcurrencyTools.Logger
Science.QuantumChemistry.HartreeFock
Science.QuantumChemistry.HsFock
Science.QuantumChemistry.Integrals
Science.QuantumChemistry.NumericalTools
Science.QuantumChemistry.ParsecTools
Science.QuantumChemistry.BasisSet.FetchBasis
Science.QuantumChemistry.BasisSet.NormalizeBasis
Science.QuantumChemistry.BasisSet.SerializeBasis
Science.QuantumChemistry.Error
Science.QuantumChemistry.GlobalTypes
Science.QuantumChemistry.HartreeFock.BasisOrthogonalization
Science.QuantumChemistry.HartreeFock.DIIS
Science.QuantumChemistry.HartreeFock.HartreeFock
Science.QuantumChemistry.HsFock.Initialize
Science.QuantumChemistry.HsFock.OptsCheck
Science.QuantumChemistry.HsFock.Project
Science.QuantumChemistry.HsFock.SampleProjects
Science.QuantumChemistry.Integrals.IntegralsEvaluation
Science.QuantumChemistry.NumericalTools.Boys
Science.QuantumChemistry.NumericalTools.EigenValues
Science.QuantumChemistry.NumericalTools.GaussElimination
Science.QuantumChemistry.NumericalTools.JacobiMethod
Science.QuantumChemistry.NumericalTools.LinearAlgebra
Science.QuantumChemistry.NumericalTools.PointsWeights
Science.QuantumChemistry.NumericalTools.TableBoys
Science.QuantumChemistry.NumericalTools.VectorTools
Science.QuantumChemistry.ParsecTools.ParseUtils
Science.QuantumChemistry.ParsecTools.ParseXYZ
Science.QuantumChemistry.ParsecTools.ParserBasis
Science.QuantumChemistry.Units
default-language: Haskell2010
Test-Suite abinitio_test
Type: exitcode-stdio-1.0
Default-Language: Haskell2010
Ghc-Options: -threaded -Wall
Main-Is: test/AbinitioTests.hs
Build-Depends:
async
, attoparsec
, base >= 4.7 && < 5
, bytestring
, Cabal
, cereal
, cmdargs
, containers
, deepseq
, directory
, either
, erf
, filepath
, gamma
, hmatrix
, mtl
, monad-memo
, parallel
, parsec
, primitive
, process
, repa
, repa-algorithms
, split
, vector
, vector-algorithms
source-repository head
type: git
location: https://github.com/felipeZ/Haskell-abinitio
-- executable ProfileHS
-- Main-is: HsFock.hs
-- ghc-options:
-- -Odph
-- -rtsopts
-- -fno-liberate-case
-- -funfolding-use-threshold1000
-- -funfolding-keeness-factor1000
-- -fllvm
-- -optlo-O3
-- -eventlog
-- -caf-all
-- -auto-all
-- build-depends:
-- async
-- , base >= 4.5
-- , Cabal
-- , containers
-- , deepseq
-- , directory
-- , either
-- , erf
-- , filepath
-- , gamma
-- , hmatrix
-- , mtl
-- , monad-memo
-- , parallel
-- , parsec
-- , primitive
-- , process
-- , repa
-- , repa-algorithms
-- , transformers
-- , vector
-- , vector-algorithms
-- other-modules:
-- Science.QuantumChemistry.ConcurrencyTools.Logger
-- Science.QuantumChemistry.HartreeFock.BasisOrthogonalization
-- Science.QuantumChemistry.HartreeFock.Derivatives
-- Science.QuantumChemistry.HartreeFock.DIIS
-- Science.QuantumChemistry.HartreeFock.HartreeFock
-- Science.QuantumChemistry.HsFock.Input
-- Science.QuantumChemistry.HsFock.Options
-- Science.QuantumChemistry.HsFock.OptsCheck
-- Science.QuantumChemistry.HsFock.Project
-- Science.QuantumChemistry.HsFock.SampleProjects
-- Science.QuantumChemistry.Integrals.IntegralsEvaluation
-- Science.QuantumChemistry.NumericalTools.Boys
-- Science.QuantumChemistry.NumericalTools.EigenValues
-- Science.QuantumChemistry.NumericalTools.GaussElimination
-- Science.QuantumChemistry.NumericalTools.JacobiMethod
-- Science.QuantumChemistry.NumericalTools.JacobiMethodST
-- Science.QuantumChemistry.NumericalTools.LinearAlgebra
-- Science.QuantumChemistry.NumericalTools.VectorTools
-- Science.QuantumChemistry.ParsecTools.BasisParser
-- Science.QuantumChemistry.ParsecTools.ParsecNumbers
-- Science.QuantumChemistry.ParsecTools.ParsecText
-- default-language: Haskell2010