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https://github.com/pfloos/quack
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151 lines
3.5 KiB
Fortran
151 lines
3.5 KiB
Fortran
subroutine self_energy_correlation(COHSEX,SOSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC)
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! Compute 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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logical,intent(in) :: COHSEX
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logical,intent(in) :: SOSEX
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double precision,intent(in) :: eta
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integer,intent(in) :: nBas,nC,nO,nV,nR,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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double precision,intent(in) :: rhox(nBas,nBas,nS)
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! Local variables
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integer :: i,j,a,b,p,x,y,jb
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double precision :: eps
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! Output variables
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double precision,intent(out) :: SigC(nBas,nBas)
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double precision,intent(out) :: EcGM
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! Initialize
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SigC = 0d0
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! COHSEX static approximation
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if(COHSEX) then
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! COHSEX: SEX of the COHSEX correlation self-energy
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do i=nC+1,nO
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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SigC(x,y) = SigC(x,y) + 4d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb)
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enddo
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enddo
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enddo
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enddo
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enddo
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! COHSEX: COH part of the COHSEX correlation self-energy
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do p=nC+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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SigC(x,y) = SigC(x,y) - 2d0*rho(x,p,jb)*rho(y,p,jb)/Omega(jb)
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enddo
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enddo
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enddo
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enddo
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enddo
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EcGM = 0d0
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do i=nC+1,nO
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EcGM = EcGM + 0.5d0*SigC(i,i)
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enddo
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else
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! Occupied part of the correlation self-energy
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do i=nC+1,nO
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = e(x) - e(i) + Omega(jb)
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SigC(x,y) = SigC(x,y) + 2d0*rho(x,i,jb)*rho(y,i,jb)*eps/(eps**2 + eta**2)
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enddo
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enddo
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enddo
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enddo
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enddo
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! Virtual part of the correlation self-energy
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = e(x) - e(a) - Omega(jb)
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SigC(x,y) = SigC(x,y) + 2d0*rho(x,a,jb)*rho(y,a,jb)*eps/(eps**2 + eta**2)
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enddo
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enddo
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enddo
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enddo
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enddo
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if(SOSEX) then
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! SOSEX: occupied part of the correlation self-energy
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do i=nC+1,nO
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = e(x) - e(i) + Omega(jb)
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SigC(x,y) = SigC(x,y) - rho(x,i,jb)*rhox(y,i,jb)*eps/(eps**2 + eta**2)
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enddo
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enddo
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enddo
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enddo
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enddo
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! SOSEX: virtual part of the correlation self-energy
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do x=nC+1,nBas-nR
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do y=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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jb = 0
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do j=nC+1,nO
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do b=nO+1,nBas-nR
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jb = jb + 1
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eps = e(x) - e(a) - Omega(jb)
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SigC(x,y) = SigC(x,y) - rho(x,a,jb)*rhox(y,a,jb)*eps/(eps**2 + eta**2)
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enddo
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enddo
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enddo
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enddo
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enddo
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endif
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endif
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end subroutine self_energy_correlation
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