mirror of
https://github.com/pfloos/quack
synced 2024-08-14 16:48:35 +02:00
115 lines
2.8 KiB
Fortran
115 lines
2.8 KiB
Fortran
subroutine NucInt(debug,npNuc,nSigpNuc, &
|
|
ExpA,CenterA,AngMomA, &
|
|
ExpB,CenterB,AngMomB, &
|
|
CenterC, &
|
|
pNuc)
|
|
|
|
! Compute recursively the primitive one-electron nuclear attraction integrals
|
|
|
|
implicit none
|
|
|
|
! Input variables
|
|
|
|
logical,intent(in) :: debug
|
|
double precision,intent(in) :: ExpA,ExpB
|
|
double precision,intent(in) :: CenterA(3),CenterB(3),CenterC(3)
|
|
integer,intent(in) :: AngMomA(3),AngMomB(3)
|
|
|
|
! Local variables
|
|
|
|
double precision :: ExpAi,ExpBi
|
|
integer :: TotAngMomA,TotAngMomB
|
|
double precision :: ExpP,ExpPi
|
|
double precision :: CenterP(3),CenterAB(3),CenterPA(3),CenterPC(3)
|
|
double precision :: NormABSq,NormPCSq
|
|
double precision :: G
|
|
double precision,allocatable :: Om(:)
|
|
double precision :: HRRNuc
|
|
double precision :: Gab
|
|
|
|
double precision :: pi
|
|
integer :: i,maxm
|
|
double precision :: start_Om,finish_Om,start_RR,finish_RR,t_Om,t_RR
|
|
|
|
! Output variables
|
|
|
|
integer,intent(inout) :: npNuc,nSigpNuc
|
|
double precision,intent(out) :: pNuc
|
|
|
|
pi = 4d0*atan(1d0)
|
|
|
|
! Pre-computed shell quantities
|
|
|
|
ExpAi = 1d0/ExpA
|
|
ExpBi = 1d0/ExpB
|
|
|
|
! Pre-computed quantities for shell-pair AB
|
|
|
|
ExpP = ExpA + ExpB
|
|
ExpPi = 1d0/ExpP
|
|
|
|
NormABSq = 0d0
|
|
NormPCSq = 0d0
|
|
do i=1,3
|
|
CenterP(i) = (ExpA*CenterA(i) + ExpB*CenterB(i))*ExpPi
|
|
CenterAB(i) = CenterA(i) - CenterB(i)
|
|
CenterPA(i) = CenterP(i) - CenterA(i)
|
|
CenterPC(i) = CenterP(i) - CenterC(i)
|
|
NormABSq = NormABSq + CenterAB(i)**2
|
|
NormPCSq = NormPCSq + CenterPC(i)**2
|
|
end do
|
|
|
|
G = (pi*ExpPi)**(1.5d0)*exp(-NormABSq/(ExpAi+ExpBi))
|
|
|
|
! Total angular momemtum
|
|
|
|
TotAngMomA = AngMomA(1) + AngMomA(2) + AngMomA(3)
|
|
TotAngMomB = AngMomB(1) + AngMomB(2) + AngMomB(3)
|
|
|
|
maxm = TotAngMomA + TotAngMomB
|
|
|
|
! Pre-compute (0|V|0)^m
|
|
|
|
allocate(Om(0:maxm))
|
|
call cpu_time(start_Om)
|
|
call CalcOmNuc(maxm,ExpPi,NormPCSq,Om)
|
|
call cpu_time(finish_Om)
|
|
|
|
! Print (0|V|0)^m
|
|
|
|
if(debug) then
|
|
write(*,*) '(0|V|0)^m'
|
|
do i=0,maxm
|
|
write(*,*) i,Om(i)
|
|
end do
|
|
write(*,*)
|
|
end if
|
|
|
|
!------------------------------------------------------------------------
|
|
! Launch reccurence relations!
|
|
!------------------------------------------------------------------------
|
|
call cpu_time(start_RR)
|
|
Gab = HRRNuc(AngMomA,AngMomB,maxm,Om,ExpPi,CenterAB,CenterPA,CenterPC)
|
|
call cpu_time(finish_RR)
|
|
|
|
! Timings
|
|
|
|
t_Om = finish_Om - start_Om
|
|
t_RR = finish_RR - start_RR
|
|
|
|
! Print result
|
|
|
|
pNuc = G*Gab
|
|
|
|
npNuc = npNuc + 1
|
|
if(abs(pNuc) > 1d-15) then
|
|
nSigpNuc = nSigpNuc + 1
|
|
! write(*,'(A10,1X,F16.10,1X,I6,1X,I6)') '[a|V|b] = ',pNuc
|
|
end if
|
|
|
|
! Deallocate arrays
|
|
|
|
deallocate(Om)
|
|
|
|
end subroutine NucInt
|