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https://github.com/pfloos/quack
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option file for integrals
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@ -1,4 +1,4 @@
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subroutine Compute2eInt(debug,iType,nShell, &
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subroutine Compute2eInt(debug,chemist_notation,iType,nShell, &
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ExpS,KG,DG,ExpG, &
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ExpS,KG,DG,ExpG, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt)
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np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt)
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@ -12,6 +12,7 @@ subroutine Compute2eInt(debug,iType,nShell, &
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! Input variables
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! Input variables
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logical,intent(in) :: debug
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logical,intent(in) :: debug
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logical,intent(in) :: chemist_notation
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integer,intent(in) :: iType,nShell
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integer,intent(in) :: iType,nShell
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double precision,intent(in) :: ExpS
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double precision,intent(in) :: ExpS
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integer,intent(in) :: KG
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integer,intent(in) :: KG
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@ -22,7 +23,6 @@ subroutine Compute2eInt(debug,iType,nShell, &
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! Local variables
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! Local variables
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logical :: chemist_notation
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integer :: KBra(2),KKet(2)
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integer :: KBra(2),KKet(2)
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double precision :: CenterBra(2,3),CenterKet(2,3)
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double precision :: CenterBra(2,3),CenterKet(2,3)
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integer :: TotAngMomBra(2),TotAngMomKet(2)
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integer :: TotAngMomBra(2),TotAngMomKet(2)
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@ -47,8 +47,6 @@ subroutine Compute2eInt(debug,iType,nShell, &
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integer,intent(out) :: np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt
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integer,intent(out) :: np2eInt,nSigp2eInt,nc2eInt,nSigc2eInt
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chemist_notation = .true.
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np2eInt = 0
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np2eInt = 0
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nSigp2eInt = 0
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nSigp2eInt = 0
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@ -4,8 +4,20 @@ program IntPak
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include 'parameters.h'
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include 'parameters.h'
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logical :: debug
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logical :: debug
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logical :: doOv,doKin,doNuc,doERI,doF12,doYuk,doErf
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logical :: chemist_notation
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logical :: do3eInt(n3eInt),do4eInt(n4eInt)
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logical :: doOv
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logical :: doKin
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logical :: doNuc
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logical :: doERI
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logical :: doF12
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logical :: doYuk
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logical :: doErf
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logical :: do3eInt(n3eInt)
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logical :: do4eInt(n4eInt)
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integer :: NAtoms,NBasis,iType
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integer :: NAtoms,NBasis,iType
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double precision :: ExpS
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double precision :: ExpS
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integer :: KG
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integer :: KG
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@ -38,28 +50,12 @@ program IntPak
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write(*,*) '********************************'
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write(*,*) '********************************'
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write(*,*)
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write(*,*)
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! Debugger on?
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! Read options for integral calculations
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debug = .false.
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call read_options(debug,chemist_notation,doOv,doKin,doNuc,doERI,doF12,doYuk,doErf,do3eInt,do4eInt)
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! debug = .true.
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! Which integrals do you want?
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! Which integrals do you want?
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doOv = .true.
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doKin = .true.
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doNuc = .true.
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doERI = .true.
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doF12 = .false.
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doYuk = .false.
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doErf = .false.
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do3eInt(1) = .false.
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do3eInt(2) = .false.
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do3eInt(3) = .false.
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do4eInt(1) = .false.
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do4eInt(2) = .false.
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do4eInt(3) = .false.
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Read input information
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! Read input information
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@ -183,7 +179,7 @@ program IntPak
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ExpG = (/ 0d0 /)
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ExpG = (/ 0d0 /)
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call cpu_time(start_2eInt(iType))
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call cpu_time(start_2eInt(iType))
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call Compute2eInt(debug,iType,nShell, &
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call Compute2eInt(debug,chemist_notation,iType,nShell, &
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ExpS,KG,DG,ExpG, &
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ExpS,KG,DG,ExpG, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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np2eInt(iType),nSigp2eInt(iType),nc2eInt(iType),nSigc2eInt(iType))
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np2eInt(iType),nSigp2eInt(iType),nc2eInt(iType),nSigc2eInt(iType))
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