mirror of
https://github.com/pfloos/quack
synced 2024-11-07 14:43:58 +01:00
37 lines
1.3 KiB
Fortran
37 lines
1.3 KiB
Fortran
|
recursive function VRRF12(AngMomA,AngMomC,fG,gP,gG,gQ,ExpPGQi,CenterPQSq,CenterRA,CenterRC) &
|
||
|
|
result(Gac)
|
||
|
|
|
||
|
|
! Compute two-electron integrals over Gaussian geminals
|
||
|
|
|
||
|
|
implicit none
|
||
|
|
|
||
|
|
! Input variables
|
||
|
|
|
||
|
|
integer,intent(in) :: AngMomA,AngMomC
|
||
|
|
double precision,intent(in) :: ExpPGQi
|
||
|
|
double precision,intent(in) :: fG,gP,gG,gQ
|
||
|
|
double precision,intent(in) :: CenterPQSq,CenterRA,CenterRC
|
||
|
|
|
||
|
|
! Output variables
|
||
|
|
|
||
|
|
double precision :: Gac
|
||
|
|
|
||
|
|
if(AngMomA < 0 .or. AngMomC < 0) then
|
||
|
|
Gac = 0d0
|
||
|
|
else
|
||
|
|
if(AngMomA == 0 .and. AngMomC == 0) then
|
||
|
|
Gac = sqrt(fG)*exp(-CenterPQSq/ExpPGQi)
|
||
|
|
else
|
||
|
|
If(AngMomC == 0) then
|
||
|
|
Gac = CenterRA*VRRF12(AngMomA-1,AngMomC,fG,gP,gG,gQ,ExpPGQi,CenterPQSq,CenterRA,CenterRC) &
|
||
|
|
+ dble(AngMomA-1)*gP*VRRF12(AngMomA-2,AngMomC,fG,gP,gG,gQ,ExpPGQi,CenterPQSq,CenterRA,CenterRC)
|
||
|
|
else
|
||
|
|
Gac = CenterRC*VRRF12(AngMomA,AngMomC-1,fG,gP,gG,gQ,ExpPGQi,CenterPQSq,CenterRA,CenterRC) &
|
||
|
|
+ dble(AngMomA)*gG*VRRF12(AngMomA-1,AngMomC-1,fG,gP,gG,gQ,ExpPGQi,CenterPQSq,CenterRA,CenterRC) &
|
||
|
|
+ dble(AngMomC-1)*gQ*VRRF12(AngMomA,AngMomC-2,fG,gP,gG,gQ,ExpPGQi,CenterPQSq,CenterRA,CenterRC)
|
||
|
|
endIf
|
||
|
|
endIf
|
||
|
|
endIf
|
||
|
|
|
||
|
|
end function VRRF12
|