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quack/src/IntPak/IntPak.f90

554 lines
21 KiB
Fortran
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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,nO,nV,nC,nR
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
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