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https://github.com/pfloos/quack
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178 lines
4.0 KiB
Fortran
178 lines
4.0 KiB
Fortran
subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,rhox,EcGM,SigC)
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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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logical,intent(in) :: COHSEX,SOSEX
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integer,intent(in) :: nBas,nC,nO,nV,nR,nS
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double precision,intent(in) :: e(nBas),Omega(nS),rho(nBas,nBas,nS),rhox(nBas,nBas,nS)
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! Local variables
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integer :: i,j,a,b,x,jb
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double precision :: eps,eta
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double precision,external :: SigC_dcgw
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! Output variables
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double precision,intent(out) :: SigC(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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! Infinitesimal
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eta = 0d0
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! eta = 0.001d0
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! COHSEX static approximation
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if(COHSEX) then
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! COHSEX: occupied part of the correlation self-energy
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do x=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) = SigC(x) + 4d0*rho(x,i,jb)**2/Omega(jb)
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SigC(x) = SigC(x) + 2d0*rho(x,i,jb)**2/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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! COHSEX: virtual part of the correlation self-energy
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do x=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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SigC(x) = SigC(x) - 2d0*rho(x,a,jb)**2/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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! GM correlation energy
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EcGM=0d0
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do i=nC+1,nO
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EcGM = EcGM + SigC(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 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) = SigC(x) + 4d0*rho(x,i,jb)**2/(eps + eps*sqrt(1d0 + rho(x,i,jb)**2/eps**2))
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SigC(x) = SigC(x) + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2)
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! SigC(x) = SigC(x) + 2d0*SigC_dcgw(eps,rho(x,i,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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! Virtual part of the correlation self-energy
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do x=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) = SigC(x) + 4d0*rho(x,a,jb)**2/(eps + eps*sqrt(1d0 + 4d0*rho(x,a,jb)**2/eps**2))
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SigC(x) = SigC(x) + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2)
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! SigC(x) = SigC(x) + 2d0*SigC_dcgw(eps,rho(x,a,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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! GM correlation energy
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EcGM=0d0
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do i=nC+1,nO
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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(a) - e(i) + Omega(jb)
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EcGM = EcGM - 4d0*rho(a,i,jb)*rho(a,i,jb)/eps
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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 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) = SigC(x) - rho(x,i,jb)*rhox(x,i,jb)/eps
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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 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) = SigC(x) - rho(x,a,jb)*rhox(x,a,jb)/eps
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enddo
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enddo
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enddo
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enddo
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! GM correlation energy
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do i=nC+1,nO
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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(a) - e(i) + Omega(jb)
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EcGM = EcGM + 2d0*rho(a,i,jb)*rhox(a,i,jb)/eps
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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_diag
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