mirror of https://github.com/pfloos/quack
556 lines
21 KiB
Fortran
556 lines
21 KiB
Fortran
program IntPak
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implicit none
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include 'parameters.h'
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logical :: debug
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logical :: doOv,doKin,doNuc,doERI,doF12,doYuk,doErf
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logical :: do3eInt(n3eInt),do4eInt(n4eInt)
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integer :: NAtoms,NBasis,iType
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double precision :: ExpS
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integer :: KG
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double precision,allocatable :: DG(:),ExpG(:)
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double precision,allocatable :: ZNuc(:),XYZAtoms(:,:)
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integer :: nShell
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integer,allocatable :: TotAngMomShell(:),KShell(:)
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double precision,allocatable :: CenterShell(:,:),DShell(:,:),ExpShell(:,:)
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double precision :: start_1eInt(n1eInt),end_1eInt(n1eInt),t_1eInt(n1eInt)
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double precision :: start_2eInt(n2eInt),end_2eInt(n2eInt),t_2eInt(n2eInt)
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double precision :: start_3eInt(n3eInt),end_3eInt(n3eInt),t_3eInt(n3eInt)
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double precision :: start_4eInt(n4eInt),end_4eInt(n4eInt),t_4eInt(n4eInt)
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integer :: np1eInt(n1eInt),nSigp1eInt(n1eInt),nc1eInt(n1eInt),nSigc1eInt(n1eInt)
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integer :: np2eInt(n2eInt),nSigp2eInt(n2eInt),nc2eInt(n2eInt),nSigc2eInt(n2eInt)
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integer :: np3eInt(n3eInt),nSigp3eInt(n3eInt),nc3eInt(n3eInt),nSigc3eInt(n3eInt)
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integer :: np4eInt(n4eInt),nSigp4eInt(n4eInt),nc4eInt(n4eInt),nSigc4eInt(n4eInt)
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double precision,allocatable :: S(:,:)
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! Hello World
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write(*,*)
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write(*,*) '********************************'
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write(*,*) '* IntPak *'
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write(*,*) '* Integral Package for dummies *'
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write(*,*) '********************************'
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write(*,*)
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! Debugger on?
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debug = .false.
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! debug = .true.
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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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! Read input information
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!------------------------------------------------------------------------
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call ReadNAtoms(NAtoms)
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allocate(ZNuc(1:NAtoms),XYZAtoms(1:NAtoms,1:3))
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call ReadGeometry(NAtoms,ZNuc,XYZAtoms)
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allocate(CenterShell(1:maxShell,1:3),TotAngMomShell(1:maxShell),KShell(1:maxShell), &
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DShell(1:maxShell,1:maxK),ExpShell(1:maxShell,1:maxK))
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call ReadBasis(NAtoms,XYZAtoms,nShell,CenterShell, &
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TotAngMomShell,KShell,DShell,ExpShell)
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call CalcNBasis(nShell,TotAngMomShell,NBasis)
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call ReadGeminal(ExpS)
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!------------------------------------------------------------------------
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! Memory allocation
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!------------------------------------------------------------------------
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allocate(S(1:NBasis,1:NBasis))
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!------------------------------------------------------------------------
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! Compute one-electron overlap integrals
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!------------------------------------------------------------------------
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if(doOv) then
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iType = 1
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call cpu_time(start_1eInt(iType))
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call ComputeOv(debug,NBasis,nShell, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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np1eInt(iType),nSigp1eInt(iType),nc1eInt(iType),nSigc1eInt(iType),S)
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call cpu_time(end_1eInt(iType))
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write(*,'(A65,1X,I9)') 'Total number of primitive overlap integrals = ',np1eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant primitive overlap integrals = ',nSigp1eInt(iType)
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write(*,'(A65,1X,I9)') 'Total number of contracted overlap integrals = ',nc1eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant contracted overlap integrals = ',nSigc1eInt(iType)
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write(*,*)
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t_1eInt(iType) = end_1eInt(iType) - start_1eInt(iType)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_1eInt(iType),' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute one-electron kinetic integrals
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!------------------------------------------------------------------------
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if(doKin) then
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iType = 2
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call cpu_time(start_1eInt(iType))
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call ComputeKin(debug,nShell, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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np1eInt(iType),nSigp1eInt(iType),nc1eInt(iType),nSigc1eInt(iType))
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call cpu_time(end_1eInt(iType))
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write(*,'(A65,1X,I9)') 'Total number of primitive kinetic integrals = ',np1eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant primitive kinetic integrals = ',nSigp1eInt(iType)
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write(*,'(A65,1X,I9)') 'Total number of contracted kinetic integrals = ',nc1eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant contracted kinetic integrals = ',nSigc1eInt(iType)
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write(*,*)
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t_1eInt(iType) = end_1eInt(iType) - start_1eInt(iType)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_1eInt(iType),' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute one-electron nuclear attraction integrals
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!------------------------------------------------------------------------
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if(doNuc) then
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iType = 3
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call cpu_time(start_1eInt(iType))
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call ComputeNuc(debug,nShell, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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NAtoms,ZNuc,XYZAtoms, &
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np1eInt(iType),nSigp1eInt(iType),nc1eInt(iType),nSigc1eInt(iType))
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call cpu_time(end_1eInt(iType))
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write(*,'(A65,1X,I9)') 'Total number of primitive nuclear integrals = ',np1eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant primitive nuclear integrals = ',nSigp1eInt(iType)
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write(*,'(A65,1X,I9)') 'Total number of contracted nuclear integrals = ',nc1eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant contracted nuclear integrals = ',nSigc1eInt(iType)
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write(*,*)
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t_1eInt(iType) = end_1eInt(iType) - start_1eInt(iType)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_1eInt(iType),' seconds'
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write(*,*)
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endif
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!------------------------------------------------------------------------
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! Compute ERIs
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!------------------------------------------------------------------------
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if(doERI) then
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iType = 1
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KG = 1
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allocate(DG(1:KG),ExpG(1:KG))
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DG = (/ 1d0 /)
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ExpG = (/ 0d0 /)
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call cpu_time(start_2eInt(iType))
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call Compute2eInt(debug,iType,nShell, &
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ExpS,KG,DG,ExpG, &
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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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call cpu_time(end_2eInt(iType))
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write(*,'(A65,1X,I9)') 'Total number of primitive ERIs = ',np2eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant primitive ERIs = ',nSigp2eInt(iType)
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write(*,'(A65,1X,I9)') 'Total number of contracted ERIs = ',nc2eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant contracted ERIs = ',nSigc2eInt(iType)
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write(*,*)
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t_2eInt(iType) = end_2eInt(iType) - start_2eInt(iType)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_2eInt(iType),' seconds'
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write(*,*)
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deallocate(DG,ExpG)
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endif
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!------------------------------------------------------------------------
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! Compute F12 two-electron integrals
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!------------------------------------------------------------------------
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if(doF12) then
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iType = 2
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KG = 6
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allocate(DG(1:KG),ExpG(1:KG))
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DG = (/ 0.3144d0, 0.3037d0, 0.1681d0, 0.09811d0, 0.06024d0, 0.03726d0 /)
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ExpG = (/ 0.2209d0, 1.004d0, 3.622d0, 12.16d0, 45.87d0, 254.4d0 /)
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! KG = 10
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! allocate(DG(1:KG),ExpG(1:KG))
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! DG = (/ 220.983854141, 18.52358977132, 4.81060044582, 1.892812227999, &
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! 0.920641976732, 0.505281134191, 0.295757471525, 0.1753021140139, &
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! 0.0969611396173, 0.0386163391551 /)
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! ExpG = (/ 5722.54799330, 191.0413784782, 27.4417708701, 6.39987966572, &
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! 1.82203908762, 0.548835646170, 0.156252937904, 0.036440796942, &
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! 0.0052344680925, 0.00017474733304 /)
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! KG = 20
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! allocate(DG(1:KG),ExpG(1:KG))
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! DG = (/ 841.88478132, 70.590185207, 18.3616020768, 7.2608642093, &
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!3.57483416444, 2.01376031082, 1.24216542801, 0.81754348620, &
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!0.564546514023, 0.404228610699, 0.297458536575, 0.223321219537, &
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!0.169933732064, 0.130190978230, 0.099652303426, 0.075428246546, &
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!0.0555635614051, 0.0386791283055, 0.0237550435652, 0.0100062783874 /)
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! ExpG = (/84135.654509, 2971.58727634, 474.716025959, 130.676724560, &
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!47.3938388887, 20.2078651631, 9.5411021938, 4.8109546955, &
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!2.52795733067, 1.35894103210, 0.73586710268, 0.39557629706, &
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!0.20785895177, 0.104809693858, 0.049485682527, 0.021099788990, &
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!0.007652472186, 0.0021065225215, 0.0003365204879, 0.00001188556749 /)
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call cpu_time(start_2eInt(iType))
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call Compute2eInt(debug,iType,nShell, &
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ExpS,KG,DG,ExpG, &
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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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call cpu_time(end_2eInt(iType))
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write(*,'(A65,1X,I9)') 'Total number of primitive geminal integrals = ',np2eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant primitive geminal integrals = ',nSigp2eInt(iType)
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write(*,'(A65,1X,I9)') 'Total number of contracted geminal integrals = ',nc2eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant contracted geminal integrals = ',nSigc2eInt(iType)
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write(*,*)
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t_2eInt(iType) = end_2eInt(iType) - start_2eInt(iType)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_2eInt(iType),' seconds'
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write(*,*)
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deallocate(DG,ExpG)
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endif
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!------------------------------------------------------------------------
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! Compute Yukawa two-electron integrals
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!------------------------------------------------------------------------
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if(doYuk) then
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iType = 3
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KG = 6
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allocate(DG(1:KG),ExpG(1:KG))
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DG = (/ 0.3144d0, 0.3037d0, 0.1681d0, 0.09811d0, 0.06024d0, 0.03726d0 /)
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ExpG = (/ 0.2209d0, 1.004d0, 3.622d0, 12.16d0, 45.87d0, 254.4d0 /)
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call cpu_time(start_2eInt(iType))
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call Compute2eInt(debug,iType,nShell, &
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ExpS,KG,DG,ExpG, &
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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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call cpu_time(end_2eInt(iType))
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write(*,'(A65,1X,I9)') 'Total number of primitive Yukawa integrals = ',np2eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant primitive Yukawa integrals = ',nSigp2eInt(iType)
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write(*,'(A65,1X,I9)') 'Total number of contracted Yukawa integrals = ',nc2eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant contracted Yukawa integrals = ',nSigc2eInt(iType)
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write(*,*)
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t_2eInt(iType) = end_2eInt(iType) - start_2eInt(iType)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_2eInt(iType),' seconds'
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write(*,*)
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deallocate(DG,ExpG)
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endif
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!------------------------------------------------------------------------
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! Compute long-range Coulomb two-electron integrals
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!------------------------------------------------------------------------
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if(doErf) then
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iType = 4
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KG = 1
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allocate(DG(1:KG),ExpG(1:KG))
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DG = (/ 1d0 /)
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ExpG = (/ 1d0 /)
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ExpS = ExpS*ExpS
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call cpu_time(start_2eInt(iType))
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call Compute2eInt(debug,iType,nShell, &
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ExpS,KG,DG,ExpG, &
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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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call cpu_time(end_2eInt(iType))
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write(*,'(A65,1X,I9)') 'Total number of primitive long-range Coulomb integrals = ',np2eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant primitive long-range Coulomb integrals = ',nSigp2eInt(iType)
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write(*,'(A65,1X,I9)') 'Total number of contracted long-range Coulomb integrals = ',nc2eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant contracted long-range Coulomb integrals = ',nSigc2eInt(iType)
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write(*,*)
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t_2eInt(iType) = end_2eInt(iType) - start_2eInt(iType)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_2eInt(iType),' seconds'
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write(*,*)
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deallocate(DG,ExpG)
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endif
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!------------------------------------------------------------------------
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! Compute three-electron integrals: Type 1 => chain C12 S23
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!------------------------------------------------------------------------
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if(do3eInt(1)) then
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iType = 1
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KG = 1
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! KG = 6
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allocate(DG(1:KG),ExpG(1:KG))
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DG = (/ 1d0 /)
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ExpG = (/ 1d0 /)
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! DG = (/ 0.3144d0, 0.3037d0, 0.1681d0, 0.09811d0, 0.06024d0, 0.03726d0 /)
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! ExpG = (/ 0.2209d0, 1.004d0, 3.622d0, 12.16d0, 45.87d0, 254.4d0 /)
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call cpu_time(start_3eInt(iType))
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call Compute3eInt(debug,iType,nShell, &
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ExpS,KG,DG,ExpG, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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np3eInt(iType),nSigp3eInt(iType),nc3eInt(iType),nSigc3eInt(iType))
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call cpu_time(end_3eInt(iType))
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write(*,'(A65,1X,I9)') 'Total number of primitive f23/r12 integrals = ',np3eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant primitive f23/r12 integrals = ',nSigp3eInt(iType)
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write(*,'(A65,1X,I9)') 'Total number of contracted f23/r12 integrals = ',nc3eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant contracted f23/r12 integrals = ',nSigc3eInt(iType)
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write(*,*)
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t_3eInt(iType) = end_3eInt(iType) - start_3eInt(iType)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_3eInt(iType),' seconds'
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write(*,*)
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deallocate(DG,ExpG)
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endif
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!------------------------------------------------------------------------
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! Compute three-electron integrals: Type 2 => cyclic C12 S13 S23
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!------------------------------------------------------------------------
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if(do3eInt(2)) then
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iType = 2
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KG = 6
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allocate(DG(1:KG),ExpG(1:KG))
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DG = (/ 0.3144d0, 0.3037d0, 0.1681d0, 0.09811d0, 0.06024d0, 0.03726d0 /)
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ExpG = (/ 0.2209d0, 1.004d0, 3.622d0, 12.16d0, 45.87d0, 254.4d0 /)
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call cpu_time(start_3eInt(iType))
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call Compute3eInt(debug,iType,nShell, &
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ExpS,KG,DG,ExpG, &
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CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
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np3eInt(iType),nSigp3eInt(iType),nc3eInt(iType),nSigc3eInt(iType))
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call cpu_time(end_3eInt(iType))
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write(*,'(A65,1X,I9)') 'Total number of primitive f13.f23/r12 integrals = ',np3eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant primitive f13.f23/r12 integrals = ',nSigp3eInt(iType)
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write(*,'(A65,1X,I9)') 'Total number of contracted f13.f23/r12 integrals = ',nc3eInt(iType)
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write(*,'(A65,1X,I9)') 'Number of significant contracted f13.f23/r12 integrals = ',nSigc3eInt(iType)
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write(*,*)
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t_3eInt(iType) = end_3eInt(iType) - start_3eInt(iType)
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_3eInt(iType),' seconds'
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write(*,*)
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deallocate(DG,ExpG)
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endif
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|
!------------------------------------------------------------------------
|
|
! Compute three-electron integrals: Type 3 => chain S13 S23
|
|
!------------------------------------------------------------------------
|
|
|
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if(do3eInt(3)) then
|
|
|
|
iType = 3
|
|
KG = 6
|
|
allocate(DG(1:KG),ExpG(1:KG))
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|
DG = (/ 0.3144d0, 0.3037d0, 0.1681d0, 0.09811d0, 0.06024d0, 0.03726d0 /)
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ExpG = (/ 0.2209d0, 1.004d0, 3.622d0, 12.16d0, 45.87d0, 254.4d0 /)
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|
|
|
call cpu_time(start_3eInt(iType))
|
|
call Compute3eInt(debug,iType,nShell, &
|
|
ExpS,KG,DG,ExpG, &
|
|
CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
|
np3eInt(iType),nSigp3eInt(iType),nc3eInt(iType),nSigc3eInt(iType))
|
|
call cpu_time(end_3eInt(iType))
|
|
|
|
write(*,'(A65,1X,I9)') 'Total number of primitive f13.f23 integrals = ',np3eInt(iType)
|
|
write(*,'(A65,1X,I9)') 'Number of significant primitive f13.f23 integrals = ',nSigp3eInt(iType)
|
|
|
|
write(*,'(A65,1X,I9)') 'Total number of contracted f13.f23 integrals = ',nc3eInt(iType)
|
|
write(*,'(A65,1X,I9)') 'Number of significant contracted f13.f23 integrals = ',nSigc3eInt(iType)
|
|
|
|
write(*,*)
|
|
|
|
t_3eInt(iType) = end_3eInt(iType) - start_3eInt(iType)
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_3eInt(iType),' seconds'
|
|
write(*,*)
|
|
|
|
deallocate(DG,ExpG)
|
|
|
|
endif
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute four-electron integrals: Type 1 => chain C12 S14 S23
|
|
!------------------------------------------------------------------------
|
|
|
|
if(do4eInt(1)) then
|
|
|
|
iType = 1
|
|
KG = 6
|
|
allocate(DG(1:KG),ExpG(1:KG))
|
|
DG = (/ 0.3144d0, 0.3037d0, 0.1681d0, 0.09811d0, 0.06024d0, 0.03726d0 /)
|
|
ExpG = (/ 0.2209d0, 1.004d0, 3.622d0, 12.16d0, 45.87d0, 254.4d0 /)
|
|
|
|
call cpu_time(start_4eInt(iType))
|
|
! call Compute4eInt(debug,iType,nShell,ExpS, &
|
|
! ExpS,KG,DG,ExpG, &
|
|
! CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
|
! np4eInt(iType),nSigp4eInt(iType),nc4eInt(iType),nSigc4eInt(iType))
|
|
call cpu_time(end_4eInt(iType))
|
|
|
|
write(*,'(A65,1X,I9)') 'Total number of primitive f14.f23/r12 integrals = ',np4eInt(iType)
|
|
write(*,'(A65,1X,I9)') 'Number of significant primitive f14.f23/r12 integrals = ',nSigp4eInt(iType)
|
|
|
|
write(*,'(A65,1X,I9)') 'Total number of contracted f14.f23/r12 integrals = ',nc4eInt(iType)
|
|
write(*,'(A65,1X,I9)') 'Number of significant contracted f14.f23/r12 integrals = ',nSigc4eInt(iType)
|
|
|
|
write(*,*)
|
|
|
|
t_4eInt(iType) = end_4eInt(iType) - start_4eInt(iType)
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_4eInt(iType),' seconds'
|
|
write(*,*)
|
|
|
|
deallocate(DG,ExpG)
|
|
|
|
endif
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute four-electron integrals: Type 2 => trident C12 S13 S14
|
|
!------------------------------------------------------------------------
|
|
|
|
if(do4eInt(2)) then
|
|
|
|
iType = 2
|
|
KG = 6
|
|
DG = (/ 0.3144d0, 0.3037d0, 0.1681d0, 0.09811d0, 0.06024d0, 0.03726d0 /)
|
|
ExpG = (/ 0.2209d0, 1.004d0, 3.622d0, 12.16d0, 45.87d0, 254.4d0 /)
|
|
|
|
call cpu_time(start_4eInt(iType))
|
|
! call Compute4eInt(debug,iType,nShell,ExpS, &
|
|
! ExpS,KG,DG,ExpG, &
|
|
! CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
|
! np4eInt(iType),nSigp4eInt(iType),nc4eInt(iType),nSigc4eInt(iType))
|
|
call cpu_time(end_4eInt(iType))
|
|
|
|
write(*,'(A65,1X,I9)') 'Total number of primitive f13.f14/r12 integrals = ',np4eInt(iType)
|
|
write(*,'(A65,1X,I9)') 'Number of significant primitive f13.f14/r12 integrals = ',nSigp4eInt(iType)
|
|
|
|
write(*,'(A65,1X,I9)') 'Total number of contracted f13.f14/r12 integrals = ',nc4eInt(iType)
|
|
write(*,'(A65,1X,I9)') 'Number of significant contracted f13.f14/r12 integrals = ',nSigc4eInt(iType)
|
|
|
|
write(*,*)
|
|
|
|
t_4eInt(iType) = end_4eInt(iType) - start_4eInt(iType)
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_4eInt(iType),' seconds'
|
|
write(*,*)
|
|
|
|
deallocate(DG,ExpG)
|
|
|
|
endif
|
|
|
|
!------------------------------------------------------------------------
|
|
! Compute four-electron integrals: Type 3 => chain C12 S13 S34
|
|
!------------------------------------------------------------------------
|
|
|
|
if(do4eInt(3)) then
|
|
|
|
iType = 3
|
|
KG = 6
|
|
allocate(DG(1:KG),ExpG(1:KG))
|
|
DG = (/ 0.3144d0, 0.3037d0, 0.1681d0, 0.09811d0, 0.06024d0, 0.03726d0 /)
|
|
ExpG = (/ 0.2209d0, 1.004d0, 3.622d0, 12.16d0, 45.87d0, 254.4d0 /)
|
|
|
|
call cpu_time(start_4eInt(iType))
|
|
! call Compute4eInt(debug,iType,nShell, &
|
|
! ExpS,KG,DG,ExpG, &
|
|
! CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
|
! np4eInt(iType),nSigp4eInt(iType),nc4eInt(iType),nSigc4eInt(iType))
|
|
call cpu_time(end_4eInt(iType))
|
|
|
|
write(*,'(A65,1X,I9)') 'Total number of primitive f13.f34/r12 integrals = ',np4eInt(iType)
|
|
write(*,'(A65,1X,I9)') 'Number of significant primitive f13.f34/r12 integrals = ',nSigp4eInt(iType)
|
|
|
|
write(*,'(A65,1X,I9)') 'Total number of contracted f13.f34/r12 integrals = ',nc4eInt(iType)
|
|
write(*,'(A65,1X,I9)') 'Number of significant contracted f13.f34/r12 integrals = ',nSigc4eInt(iType)
|
|
|
|
write(*,*)
|
|
|
|
t_4eInt(iType) = end_4eInt(iType) - start_4eInt(iType)
|
|
write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_4eInt(iType),' seconds'
|
|
write(*,*)
|
|
|
|
deallocate(DG,ExpG)
|
|
|
|
endif
|
|
!------------------------------------------------------------------------
|
|
! End of IntPak
|
|
!------------------------------------------------------------------------
|
|
end program IntPak
|