mirror of https://github.com/pfloos/quack
40 lines
728 B
Fortran
40 lines
728 B
Fortran
subroutine CalcOmErf(maxm,ExpY,fG,NormYSq,Om)
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! Compute the 0^m for the long-range Coulomb operator: (00|erf(r)/r|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) :: ExpY,fG,NormYSq
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! Local variables
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integer :: m
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double precision :: pi,t
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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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! Campute generalized Boys functions
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t = fG*NormYSq
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call CalcBoysF(maxm,t,Fm)
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! Compute (00|00)^m
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do m=0,maxm
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Om(m) = (2d0/sqrt(pi))*sqrt(fG)*(fG/ExpY)**m*Fm(m)
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enddo
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deallocate(Fm)
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end subroutine CalcOmErf
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