program IntPak implicit none include 'parameters.h' logical :: debug logical :: chemist_notation logical :: doOv logical :: doKin logical :: doNuc logical :: doERI logical :: doF12 logical :: doYuk logical :: doErf logical :: do3eInt(n3eInt) logical :: do4eInt(n4eInt) integer :: nNuc,nBas,iType integer :: nEl(nspin),nC(nspin),nO(nspin),nV(nspin),nR(nspin),nS(nspin) double precision :: ExpS double precision :: ENuc integer :: KG double precision,allocatable :: DG(:),ExpG(:) double precision,allocatable :: ZNuc(:),rNuc(:,:) integer :: nShell integer,allocatable :: TotAngMomShell(:),KShell(:) double precision,allocatable :: CenterShell(:,:),DShell(:,:),ExpShell(:,:) double precision :: start_1eInt(n1eInt),end_1eInt(n1eInt),t_1eInt(n1eInt) double precision :: start_2eInt(n2eInt),end_2eInt(n2eInt),t_2eInt(n2eInt) double precision :: start_3eInt(n3eInt),end_3eInt(n3eInt),t_3eInt(n3eInt) double precision :: start_4eInt(n4eInt),end_4eInt(n4eInt),t_4eInt(n4eInt) integer :: np1eInt(n1eInt),nSigp1eInt(n1eInt),nc1eInt(n1eInt),nSigc1eInt(n1eInt) integer :: np2eInt(n2eInt),nSigp2eInt(n2eInt),nc2eInt(n2eInt),nSigc2eInt(n2eInt) integer :: np3eInt(n3eInt),nSigp3eInt(n3eInt),nc3eInt(n3eInt),nSigc3eInt(n3eInt) integer :: np4eInt(n4eInt),nSigp4eInt(n4eInt),nc4eInt(n4eInt),nSigc4eInt(n4eInt) double precision,allocatable :: S(:,:) ! Hello World write(*,*) write(*,*) '********************************' write(*,*) '* IntPak *' write(*,*) '* Integral Package for dummies *' write(*,*) '********************************' write(*,*) ! Read options for integral calculations call read_options(debug,chemist_notation,ExpS,doOv,doKin,doNuc,doERI,doF12,doYuk,doErf,do3eInt,do4eInt) !------------------------------------------------------------------------ ! Read input information !------------------------------------------------------------------------ ! Read number of atoms, number of electrons of the system ! nO = number of occupied orbitals ! nV = number of virtual orbitals (see below) ! nBas = number of basis functions (see below) ! = nO + nV call read_molecule(nNuc,nEl,nO,nC,nR) allocate(ZNuc(1:nNuc),rNuc(1:nNuc,1:3)) ! Read geometry call read_geometry(nNuc,ZNuc,rNuc,ENuc) allocate(CenterShell(1:maxShell,1:3),TotAngMomShell(1:maxShell),KShell(1:maxShell), & DShell(1:maxShell,1:maxK),ExpShell(1:maxShell,1:maxK)) call read_basis(nNuc,rNuc,nBas,nO,nV,nShell,TotAngMomShell,CenterShell,KShell,DShell,ExpShell) !------------------------------------------------------------------------ ! Memory allocation !------------------------------------------------------------------------ allocate(S(1:nBas,1:nBas)) !------------------------------------------------------------------------ ! Compute one-electron overlap integrals !------------------------------------------------------------------------ if(doOv) then iType = 1 call cpu_time(start_1eInt(iType)) call ComputeOv(debug,nBas,nShell, & CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & np1eInt(iType),nSigp1eInt(iType),nc1eInt(iType),nSigc1eInt(iType),S) call cpu_time(end_1eInt(iType)) write(*,'(A65,1X,I9)') 'Total number of primitive overlap integrals = ',np1eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant primitive overlap integrals = ',nSigp1eInt(iType) write(*,'(A65,1X,I9)') 'Total number of contracted overlap integrals = ',nc1eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant contracted overlap integrals = ',nSigc1eInt(iType) write(*,*) t_1eInt(iType) = end_1eInt(iType) - start_1eInt(iType) write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_1eInt(iType),' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Compute one-electron kinetic integrals !------------------------------------------------------------------------ if(doKin) then iType = 2 call cpu_time(start_1eInt(iType)) call ComputeKin(debug,nShell, & CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & np1eInt(iType),nSigp1eInt(iType),nc1eInt(iType),nSigc1eInt(iType)) call cpu_time(end_1eInt(iType)) write(*,'(A65,1X,I9)') 'Total number of primitive kinetic integrals = ',np1eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant primitive kinetic integrals = ',nSigp1eInt(iType) write(*,'(A65,1X,I9)') 'Total number of contracted kinetic integrals = ',nc1eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant contracted kinetic integrals = ',nSigc1eInt(iType) write(*,*) t_1eInt(iType) = end_1eInt(iType) - start_1eInt(iType) write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_1eInt(iType),' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Compute one-electron nuclear attraction integrals !------------------------------------------------------------------------ if(doNuc) then iType = 3 call cpu_time(start_1eInt(iType)) call ComputeNuc(debug,nShell, & CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & nNuc,ZNuc,rNuc, & np1eInt(iType),nSigp1eInt(iType),nc1eInt(iType),nSigc1eInt(iType)) call cpu_time(end_1eInt(iType)) write(*,'(A65,1X,I9)') 'Total number of primitive nuclear integrals = ',np1eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant primitive nuclear integrals = ',nSigp1eInt(iType) write(*,'(A65,1X,I9)') 'Total number of contracted nuclear integrals = ',nc1eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant contracted nuclear integrals = ',nSigc1eInt(iType) write(*,*) t_1eInt(iType) = end_1eInt(iType) - start_1eInt(iType) write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_1eInt(iType),' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Compute ERIs !------------------------------------------------------------------------ if(doERI) then iType = 1 KG = 1 allocate(DG(1:KG),ExpG(1:KG)) DG = (/ 1d0 /) ExpG = (/ 0d0 /) call cpu_time(start_2eInt(iType)) call Compute2eInt(debug,chemist_notation,iType,nShell, & ExpS,KG,DG,ExpG, & CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & np2eInt(iType),nSigp2eInt(iType),nc2eInt(iType),nSigc2eInt(iType)) call cpu_time(end_2eInt(iType)) write(*,'(A65,1X,I9)') 'Total number of primitive ERIs = ',np2eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant primitive ERIs = ',nSigp2eInt(iType) write(*,'(A65,1X,I9)') 'Total number of contracted ERIs = ',nc2eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant contracted ERIs = ',nSigc2eInt(iType) write(*,*) t_2eInt(iType) = end_2eInt(iType) - start_2eInt(iType) write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_2eInt(iType),' seconds' write(*,*) deallocate(DG,ExpG) end if !------------------------------------------------------------------------ ! Compute F12 two-electron integrals !------------------------------------------------------------------------ if(doF12) then iType = 2 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 /) ! KG = 10 ! allocate(DG(1:KG),ExpG(1:KG)) ! DG = (/ 220.983854141, 18.52358977132, 4.81060044582, 1.892812227999, & ! 0.920641976732, 0.505281134191, 0.295757471525, 0.1753021140139, & ! 0.0969611396173, 0.0386163391551 /) ! ExpG = (/ 5722.54799330, 191.0413784782, 27.4417708701, 6.39987966572, & ! 1.82203908762, 0.548835646170, 0.156252937904, 0.036440796942, & ! 0.0052344680925, 0.00017474733304 /) ! KG = 20 ! allocate(DG(1:KG),ExpG(1:KG)) ! DG = (/ 841.88478132, 70.590185207, 18.3616020768, 7.2608642093, & !3.57483416444, 2.01376031082, 1.24216542801, 0.81754348620, & !0.564546514023, 0.404228610699, 0.297458536575, 0.223321219537, & !0.169933732064, 0.130190978230, 0.099652303426, 0.075428246546, & !0.0555635614051, 0.0386791283055, 0.0237550435652, 0.0100062783874 /) ! ExpG = (/84135.654509, 2971.58727634, 474.716025959, 130.676724560, & !47.3938388887, 20.2078651631, 9.5411021938, 4.8109546955, & !2.52795733067, 1.35894103210, 0.73586710268, 0.39557629706, & !0.20785895177, 0.104809693858, 0.049485682527, 0.021099788990, & !0.007652472186, 0.0021065225215, 0.0003365204879, 0.00001188556749 /) call cpu_time(start_2eInt(iType)) call Compute2eInt(debug,chemist_notation,iType,nShell, & ExpS,KG,DG,ExpG, & CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & np2eInt(iType),nSigp2eInt(iType),nc2eInt(iType),nSigc2eInt(iType)) call cpu_time(end_2eInt(iType)) write(*,'(A65,1X,I9)') 'Total number of primitive geminal integrals = ',np2eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant primitive geminal integrals = ',nSigp2eInt(iType) write(*,'(A65,1X,I9)') 'Total number of contracted geminal integrals = ',nc2eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant contracted geminal integrals = ',nSigc2eInt(iType) write(*,*) t_2eInt(iType) = end_2eInt(iType) - start_2eInt(iType) write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_2eInt(iType),' seconds' write(*,*) deallocate(DG,ExpG) end if !------------------------------------------------------------------------ ! Compute Yukawa two-electron integrals !------------------------------------------------------------------------ if(doYuk) 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_2eInt(iType)) call Compute2eInt(debug,chemist_notation,iType,nShell, & ExpS,KG,DG,ExpG, & CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & np2eInt(iType),nSigp2eInt(iType),nc2eInt(iType),nSigc2eInt(iType)) call cpu_time(end_2eInt(iType)) write(*,'(A65,1X,I9)') 'Total number of primitive Yukawa integrals = ',np2eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant primitive Yukawa integrals = ',nSigp2eInt(iType) write(*,'(A65,1X,I9)') 'Total number of contracted Yukawa integrals = ',nc2eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant contracted Yukawa integrals = ',nSigc2eInt(iType) write(*,*) t_2eInt(iType) = end_2eInt(iType) - start_2eInt(iType) write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_2eInt(iType),' seconds' write(*,*) deallocate(DG,ExpG) end if !------------------------------------------------------------------------ ! Compute long-range Coulomb two-electron integrals !------------------------------------------------------------------------ if(doErf) then iType = 4 KG = 1 allocate(DG(1:KG),ExpG(1:KG)) DG = (/ 1d0 /) ExpG = (/ 1d0 /) ExpS = ExpS*ExpS call cpu_time(start_2eInt(iType)) call Compute2eInt(debug,chemist_notation,iType,nShell, & ExpS,KG,DG,ExpG, & CenterShell,TotAngMomShell,KShell,DShell,ExpShell, & np2eInt(iType),nSigp2eInt(iType),nc2eInt(iType),nSigc2eInt(iType)) call cpu_time(end_2eInt(iType)) write(*,'(A65,1X,I9)') 'Total number of primitive long-range Coulomb integrals = ',np2eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant primitive long-range Coulomb integrals = ',nSigp2eInt(iType) write(*,'(A65,1X,I9)') 'Total number of contracted long-range Coulomb integrals = ',nc2eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant contracted long-range Coulomb integrals = ',nSigc2eInt(iType) write(*,*) t_2eInt(iType) = end_2eInt(iType) - start_2eInt(iType) write(*,'(A65,1X,F9.3,A8)') 'Total CPU time = ',t_2eInt(iType),' seconds' write(*,*) deallocate(DG,ExpG) end if !------------------------------------------------------------------------ ! Compute three-electron integrals: Type 1 => chain C12 S23 !------------------------------------------------------------------------ if(do3eInt(1)) then iType = 1 ! KG = 1 KG = 6 allocate(DG(1:KG),ExpG(1:KG)) ! DG = (/ 1d0 /) ! ExpG = (/ 1d0 /) 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_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 f23/r12 integrals = ',np3eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant primitive f23/r12 integrals = ',nSigp3eInt(iType) write(*,'(A65,1X,I9)') 'Total number of contracted f23/r12 integrals = ',nc3eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant contracted f23/r12 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) end if !------------------------------------------------------------------------ ! Compute three-electron integrals: Type 2 => cyclic C12 S13 S23 !------------------------------------------------------------------------ if(do3eInt(2)) then iType = 2 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_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/r12 integrals = ',np3eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant primitive f13.f23/r12 integrals = ',nSigp3eInt(iType) write(*,'(A65,1X,I9)') 'Total number of contracted f13.f23/r12 integrals = ',nc3eInt(iType) write(*,'(A65,1X,I9)') 'Number of significant contracted f13.f23/r12 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) end if !------------------------------------------------------------------------ ! Compute three-electron integrals: Type 3 => chain S13 S23 !------------------------------------------------------------------------ if(do3eInt(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_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) end if !------------------------------------------------------------------------ ! 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) end if !------------------------------------------------------------------------ ! 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) end if !------------------------------------------------------------------------ ! 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) end if !------------------------------------------------------------------------ ! End of IntPak !------------------------------------------------------------------------ end program IntPak