mirror of
https://github.com/pfloos/quack
synced 2024-11-13 01:23:59 +01:00
329 lines
14 KiB
Fortran
329 lines
14 KiB
Fortran
subroutine Compute3eInt(debug,iType,nShell, &
|
|
ExpS,KG,DG,ExpG, &
|
|
CenterShell,TotAngMomShell,KShell,DShell,ExpShell, &
|
|
np3eInt,nSigp3eInt,nc3eInt,nSigc3eInt)
|
|
|
|
|
|
! Compute long-range Coulomb integrals
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: debug
|
|
integer,intent(in) :: iType,nShell
|
|
double precision,intent(in) :: ExpS
|
|
integer,intent(in) :: KG
|
|
double precision,intent(in) :: DG(KG),ExpG(KG)
|
|
double precision,intent(in) :: CenterShell(maxShell,3)
|
|
integer,intent(in) :: TotAngMomShell(maxShell),KShell(maxShell)
|
|
double precision,intent(in) :: DShell(maxShell,maxK),ExpShell(maxShell,maxK)
|
|
|
|
! Local variables
|
|
|
|
integer :: KBra(3),KKet(3)
|
|
double precision :: CenterBra(3,3),CenterKet(3,3)
|
|
integer :: TotAngMomBra(3),TotAngMomKet(3)
|
|
integer :: AngMomBra(3,3),AngMomKet(3,3)
|
|
integer :: nShellFunctionBra(3),nShellFunctionKet(3)
|
|
integer,allocatable :: ShellFunctionA1(:,:),ShellFunctionA2(:,:),ShellFunctionA3(:,:)
|
|
integer,allocatable :: ShellFunctionB1(:,:),ShellFunctionB2(:,:),ShellFunctionB3(:,:)
|
|
double precision :: ExpBra(3),ExpKet(3)
|
|
double precision :: DBra(3),DKet(3)
|
|
double precision :: norm_coeff
|
|
|
|
integer :: iBasA1,iBasA2,iBasA3,iBasB1,iBasB2,iBasB3
|
|
integer :: iShA1,iShA2,iShA3,iShB1,iShB2,iShB3
|
|
integer :: iShFA1,iShFA2,iShFA3,iShFB1,iShFB2,iShFB3
|
|
integer :: iKA1,iKA2,iKA3,iKB1,iKB2,iKB3
|
|
integer :: iFile
|
|
|
|
double precision :: p3eInt,c3eInt
|
|
double precision :: start_c3eInt,end_c3eInt,t_c3eInt
|
|
|
|
! Output variables
|
|
|
|
integer,intent(out) :: np3eInt,nSigp3eInt,nc3eInt,nSigc3eInt
|
|
|
|
! Compute three-electron integrals
|
|
|
|
write(*,*) '**********************************'
|
|
write(*,*) ' Compute three-electron integrals '
|
|
write(*,*) '**********************************'
|
|
write(*,*)
|
|
|
|
np3eInt = 0
|
|
nSigp3eInt = 0
|
|
|
|
nc3eInt = 0
|
|
nSigc3eInt = 0
|
|
|
|
iBasA1 = 0
|
|
iBasA2 = 0
|
|
iBasA3 = 0
|
|
iBasB1 = 0
|
|
iBasB2 = 0
|
|
iBasB3 = 0
|
|
|
|
! Open file to write down integrals
|
|
|
|
iFile = 0
|
|
|
|
if(iType == 1) then
|
|
iFile = 31
|
|
open(unit=iFile,file='int/3eInt_Type1.dat')
|
|
elseif(iType == 2) then
|
|
iFile = 32
|
|
open(unit=iFile,file='int/3eInt_Type2.dat')
|
|
elseif(iType == 3) then
|
|
iFile = 33
|
|
open(unit=iFile,file='int/3eInt_Type3.dat')
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Loops over shell A1
|
|
!------------------------------------------------------------------------
|
|
do iShA1=1,nShell
|
|
|
|
CenterBra(1,1) = CenterShell(iShA1,1)
|
|
CenterBra(1,2) = CenterShell(iShA1,2)
|
|
CenterBra(1,3) = CenterShell(iShA1,3)
|
|
|
|
TotAngMomBra(1) = TotAngMomShell(iShA1)
|
|
nShellFunctionBra(1) = (TotAngMomBra(1)*TotAngMomBra(1) + 3*TotAngMomBra(1) + 2)/2
|
|
allocate(ShellFunctionA1(1:nShellFunctionBra(1),1:3))
|
|
call GenerateShell(TotAngMomBra(1),nShellFunctionBra(1),ShellFunctionA1)
|
|
|
|
KBra(1) = KShell(iShA1)
|
|
|
|
do iShFA1=1,nShellFunctionBra(1)
|
|
|
|
iBasA1 = iBasA1 + 1
|
|
AngMomBra(1,1) = ShellFunctionA1(iShFA1,1)
|
|
AngMomBra(1,2) = ShellFunctionA1(iShFA1,2)
|
|
AngMomBra(1,3) = ShellFunctionA1(iShFA1,3)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Loops over shell A2
|
|
!------------------------------------------------------------------------
|
|
do iShA2=1,nShell
|
|
|
|
CenterBra(2,1) = CenterShell(iShA2,1)
|
|
CenterBra(2,2) = CenterShell(iShA2,2)
|
|
CenterBra(2,3) = CenterShell(iShA2,3)
|
|
|
|
TotAngMomBra(2) = TotAngMomShell(iShA2)
|
|
nShellFunctionBra(2) = (TotAngMomBra(2)*TotAngMomBra(2) + 3*TotAngMomBra(2) + 2)/2
|
|
allocate(ShellFunctionA2(1:nShellFunctionBra(2),1:3))
|
|
call GenerateShell(TotAngMomBra(2),nShellFunctionBra(2),ShellFunctionA2)
|
|
|
|
KBra(2) = KShell(iShA2)
|
|
|
|
do iShFA2=1,nShellFunctionBra(2)
|
|
|
|
iBasA2 = iBasA2 + 1
|
|
AngMomBra(2,1) = ShellFunctionA2(iShFA2,1)
|
|
AngMomBra(2,2) = ShellFunctionA2(iShFA2,2)
|
|
AngMomBra(2,3) = ShellFunctionA2(iShFA2,3)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Loops over shell A3
|
|
!------------------------------------------------------------------------
|
|
do iShA3=1,nShell
|
|
|
|
CenterBra(3,1) = CenterShell(iShA3,1)
|
|
CenterBra(3,2) = CenterShell(iShA3,2)
|
|
CenterBra(3,3) = CenterShell(iShA3,3)
|
|
|
|
TotAngMomBra(3) = TotAngMomShell(iShA3)
|
|
nShellFunctionBra(3) = (TotAngMomBra(3)*TotAngMomBra(3) + 3*TotAngMomBra(3) + 2)/2
|
|
allocate(ShellFunctionA3(1:nShellFunctionBra(3),1:3))
|
|
call GenerateShell(TotAngMomBra(3),nShellFunctionBra(3),ShellFunctionA3)
|
|
|
|
KBra(3) = KShell(iShA3)
|
|
|
|
do iShFA3=1,nShellFunctionBra(3)
|
|
|
|
iBasA3 = iBasA3 + 1
|
|
AngMomBra(3,1) = ShellFunctionA3(iShFA3,1)
|
|
AngMomBra(3,2) = ShellFunctionA3(iShFA3,2)
|
|
AngMomBra(3,3) = ShellFunctionA3(iShFA3,3)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Loops over shell B1
|
|
!------------------------------------------------------------------------
|
|
do iShB1=1,nShell
|
|
|
|
CenterKet(1,1) = CenterShell(iShB1,1)
|
|
CenterKet(1,2) = CenterShell(iShB1,2)
|
|
CenterKet(1,3) = CenterShell(iShB1,3)
|
|
|
|
TotAngMomKet(1) = TotAngMomShell(iShB1)
|
|
nShellFunctionKet(1) = (TotAngMomKet(1)*TotAngMomKet(1) + 3*TotAngMomKet(1) + 2)/2
|
|
allocate(ShellFunctionB1(1:nShellFunctionKet(1),1:3))
|
|
call GenerateShell(TotAngMomKet(1),nShellFunctionKet(1),ShellFunctionB1)
|
|
|
|
KKet(1) = KShell(iShB1)
|
|
|
|
do iShFB1=1,nShellFunctionKet(1)
|
|
|
|
iBasB1 = iBasB1 + 1
|
|
AngMomKet(1,1) = ShellFunctionB1(iShFB1,1)
|
|
AngMomKet(1,2) = ShellFunctionB1(iShFB1,2)
|
|
AngMomKet(1,3) = ShellFunctionB1(iShFB1,3)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Loops over shell B2
|
|
!------------------------------------------------------------------------
|
|
do iShB2=1,nShell
|
|
|
|
CenterKet(2,1) = CenterShell(iShB2,1)
|
|
CenterKet(2,2) = CenterShell(iShB2,2)
|
|
CenterKet(2,3) = CenterShell(iShB2,3)
|
|
|
|
TotAngMomKet(2) = TotAngMomShell(iShB2)
|
|
nShellFunctionKet(2) = (TotAngMomKet(2)*TotAngMomKet(2) + 3*TotAngMomKet(2) + 2)/2
|
|
allocate(ShellFunctionB2(1:nShellFunctionKet(2),1:3))
|
|
call GenerateShell(TotAngMomKet(2),nShellFunctionKet(2),ShellFunctionB2)
|
|
|
|
KKet(2) = KShell(iShB2)
|
|
|
|
do iShFB2=1,nShellFunctionKet(2)
|
|
|
|
iBasB2 = iBasB2 + 1
|
|
AngMomKet(2,1) = ShellFunctionB2(iShFB2,1)
|
|
AngMomKet(2,2) = ShellFunctionB2(iShFB2,2)
|
|
AngMomKet(2,3) = ShellFunctionB2(iShFB2,3)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Loops over shell B3
|
|
!------------------------------------------------------------------------
|
|
do iShB3=1,nShell
|
|
|
|
CenterKet(3,1) = CenterShell(iShB3,1)
|
|
CenterKet(3,2) = CenterShell(iShB3,2)
|
|
CenterKet(3,3) = CenterShell(iShB3,3)
|
|
|
|
TotAngMomKet(3) = TotAngMomShell(iShB3)
|
|
nShellFunctionKet(3) = (TotAngMomKet(3)*TotAngMomKet(3) + 3*TotAngMomKet(3) + 2)/2
|
|
allocate(ShellFunctionB3(1:nShellFunctionKet(3),1:3))
|
|
call GenerateShell(TotAngMomKet(3),nShellFunctionKet(3),ShellFunctionB3)
|
|
|
|
KKet(3) = KShell(iShB3)
|
|
|
|
do iShFB3=1,nShellFunctionKet(3)
|
|
|
|
iBasB3 = iBasB3 + 1
|
|
AngMomKet(3,1) = ShellFunctionB3(iShFB3,1)
|
|
AngMomKet(3,2) = ShellFunctionB3(iShFB3,2)
|
|
AngMomKet(3,3) = ShellFunctionB3(iShFB3,3)
|
|
|
|
!------------------------------------------------------------------------
|
|
! Loops over contraction degrees
|
|
!-------------------------------------------------------------------------
|
|
call cpu_time(start_c3eInt)
|
|
|
|
c3eInt = 0d0
|
|
|
|
do iKA1=1,KBra(1)
|
|
ExpBra(1) = ExpShell(iShA1,iKA1)
|
|
DBra(1) = DShell(iShA1,iKA1)*norm_coeff(ExpBra(1),AngMomBra(1,1:3))
|
|
do iKA2=1,KBra(2)
|
|
ExpBra(2) = ExpShell(iShA2,iKA2)
|
|
DBra(2) = DShell(iShA2,iKA2)*norm_coeff(ExpBra(2),AngMomBra(2,1:3))
|
|
do iKA3=1,KBra(3)
|
|
ExpBra(3) = ExpShell(iShA3,iKA3)
|
|
DBra(3) = DShell(iShA3,iKA3)*norm_coeff(ExpBra(3),AngMomBra(3,1:3))
|
|
do iKB1=1,KKet(1)
|
|
ExpKet(1) = ExpShell(iShB1,iKB1)
|
|
DKet(1) = DShell(iShB1,iKB1)*norm_coeff(ExpKet(1),AngMomKet(1,1:3))
|
|
do iKB2=1,KKet(2)
|
|
ExpKet(2) = ExpShell(iShB2,iKB2)
|
|
DKet(2) = DShell(iShB2,iKB2)*norm_coeff(ExpKet(2),AngMomKet(2,1:3))
|
|
do iKB3=1,KKet(3)
|
|
ExpKet(3) = ExpShell(iShB3,iKB3)
|
|
DKet(3) = DShell(iShB3,iKB3)*norm_coeff(ExpKet(3),AngMomKet(3,1:3))
|
|
|
|
call S3eInt(debug,iType,np3eInt,nSigp3eInt, &
|
|
ExpS,KG,DG,ExpG, &
|
|
ExpBra,CenterBra,AngMomBra, &
|
|
ExpKet,CenterKet,AngMomKet, &
|
|
p3eInt)
|
|
|
|
c3eInt = c3eInt + DBra(1)*DBra(2)*DBra(3)*DKet(1)*DKet(2)*DKet(3)*p3eInt
|
|
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
end do
|
|
call cpu_time(end_c3eInt)
|
|
|
|
nc3eInt = nc3eInt + 1
|
|
if(abs(c3eInt) > 1d-15) then
|
|
nSigc3eInt = nSigc3eInt + 1
|
|
t_c3eInt = end_c3eInt - start_c3eInt
|
|
write(iFile,'(I9,I9,I9,I9,I9,I9,F25.15)') &
|
|
iBasA1,iBasA2,iBasA3,iBasB1,iBasB2,iBasB3,c3eInt
|
|
if(.true.) then
|
|
write(*,'(A15,1X,I6,1X,I6,1X,I6,1X,I6,1X,I6,1X,I6,1X,F16.10)') &
|
|
'(a1a2a3|b1b2b3) = ',iBasA1,iBasA2,iBasA3,iBasB1,iBasB2,iBasB3,c3eInt
|
|
end if
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! End loops over contraction degrees
|
|
!------------------------------------------------------------------------
|
|
end do
|
|
deallocate(ShellFunctionB3)
|
|
end do
|
|
iBasB3 = 0
|
|
!------------------------------------------------------------------------
|
|
! End loops over shell B3
|
|
!------------------------------------------------------------------------
|
|
end do
|
|
deallocate(ShellFunctionB2)
|
|
end do
|
|
iBasB2 = 0
|
|
!------------------------------------------------------------------------
|
|
! End loops over shell B2
|
|
!------------------------------------------------------------------------
|
|
end do
|
|
deallocate(ShellFunctionB1)
|
|
end do
|
|
iBasB1 = 0
|
|
!------------------------------------------------------------------------
|
|
! End loops over shell B1
|
|
!------------------------------------------------------------------------
|
|
end do
|
|
deallocate(ShellFunctionA3)
|
|
end do
|
|
iBasA3 = 0
|
|
!------------------------------------------------------------------------
|
|
! End loops over shell A3
|
|
!------------------------------------------------------------------------
|
|
end do
|
|
deallocate(ShellFunctionA2)
|
|
end do
|
|
iBasA2 = 0
|
|
!------------------------------------------------------------------------
|
|
! End loops over shell A2
|
|
!------------------------------------------------------------------------
|
|
end do
|
|
deallocate(ShellFunctionA1)
|
|
end do
|
|
iBasA1 = 0
|
|
!------------------------------------------------------------------------
|
|
! End loops over shell A1
|
|
!------------------------------------------------------------------------
|
|
write(*,*)
|
|
|
|
! Close files to write down integrals
|
|
|
|
close(unit=iFile)
|
|
|
|
end subroutine Compute3eInt
|