mirror of https://github.com/pfloos/quack
45 lines
838 B
Fortran
45 lines
838 B
Fortran
subroutine CalcOm3e(maxm,delta0,delta1,Y1,Y0,Om)
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! Compute the 0^m for ERIs: (00|00)^m
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implicit none
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! Input variables
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integer,intent(in) :: maxm
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double precision,intent(in) :: delta0,delta1,Y0,Y1
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! Local variables
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integer :: m
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double precision :: pi,t,OG
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double precision,allocatable :: Fm(:)
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! Output variables
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double precision,intent(inout):: Om (0:maxm)
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allocate(Fm(0:maxm))
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pi = 4d0*atan(1d0)
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! Calculate OG
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OG = (pi**4/delta0)**(3d0/2d0)*exp(-Y0)
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! Campute generalized Boys functions
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t = delta1/(delta1-delta0)*(Y1-Y0)
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call CalcBoysF(maxm,t,Fm)
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! Compute (000|000)^m
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do m=0,maxm
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Om(m) = (2d0/sqrt(pi))*OG*sqrt(delta0/(delta1-delta0))*(delta1/(delta1-delta0))**m
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Om(m) = Om(m)*Fm(m)
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enddo
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deallocate(Fm)
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end subroutine CalcOm3e
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