mirror of https://github.com/pfloos/quack
41 lines
1.6 KiB
Fortran
41 lines
1.6 KiB
Fortran
recursive function HRRF12(AngMomA,AngMomB,AngMomC,AngMomD,fG,gP,gG,gQ,ExpPGQi, &
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CenterPQSq,CenterRA,CenterRC,CenterAB,CenterCD) &
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result(Gabcd)
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! Compute two-electron integrals over Gaussian geminals
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implicit none
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! Input variables
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integer,intent(in) :: AngMomA,AngMomB,AngMomC,AngMomD
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double precision,intent(in) :: ExpPGQi
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double precision,intent(in) :: fG,gP,gG,gQ
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double precision,intent(in) :: CenterPQSq,CenterRA,CenterRC
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double precision,intent(in) :: CenterAB,CenterCD
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! Local variables
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double precision :: VRRF12
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double precision :: Gabcd
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If(AngMomB < 0 .or. AngMomD < 0) then
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Gabcd = 0d0
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Else
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If(AngMomB == 0 .and. AngMomD == 0) then
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Gabcd = VRRF12(AngMomA,AngMomC,fG,gP,gG,gQ,ExpPGQi,CenterPQSq,CenterRA,CenterRC)
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Else
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If(AngMomD == 0) then
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Gabcd = HRRF12(AngMomA+1,AngMomB-1,AngMomC,AngMomD,fG,gP,gG,gQ,ExpPGQi, &
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CenterPQSq,CenterRA,CenterRC,CenterAB,CenterCD) &
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+ CenterAB*HRRF12(AngMomA,AngMomB-1,AngMomC,AngMomD,fG,gP,gG,gQ, &
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ExpPGQi,CenterPQSq,CenterRA,CenterRC,CenterAB,CenterCD)
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Else
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Gabcd = HRRF12(AngMomA,AngMomB,AngMomC+1,AngMomD-1,fG,gP,gG,gQ,ExpPGQi, &
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CenterPQSq,CenterRA,CenterRC,CenterAB,CenterCD) &
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+ CenterCD*HRRF12(AngMomA,AngMomB,AngMomC,AngMomD-1,fG,gP,gG,gQ, &
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ExpPGQi,CenterPQSq,CenterRA,CenterRC,CenterAB,CenterCD)
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EndIf
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EndIf
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EndIf
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end function HRRF12
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