mirror of
https://github.com/pfloos/quack
synced 2024-06-01 19:05:27 +02:00
49 lines
1.2 KiB
Fortran
49 lines
1.2 KiB
Fortran
double precision function USigmaC(p,w,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho)
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! Compute diagonal of the correlation part of the self-energy
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: p
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double precision,intent(in) :: w
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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integer,intent(in) :: nS
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double precision,intent(in) :: e(nBas)
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double precision,intent(in) :: Omega(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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! Local variables
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integer :: i,a,jb
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double precision :: eps
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! Initialize
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USigmaC = 0d0
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! Occupied part of the correlation self-energy
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do i=nC+1,nO
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do jb=1,nS
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eps = w - e(i) + Omega(jb)
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USigmaC = uSigmaC + rho(p,i,jb)**2*eps/(eps**2 + eta**2)
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end do
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end do
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do a=nO+1,nBas-nR
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do jb=1,nS
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eps = w - e(a) - Omega(jb)
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USigmaC = USigmaC + rho(p,a,jb)**2*eps/(eps**2 + eta**2)
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end do
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end do
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end function USigmaC
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