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COHSEX
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@ -13,7 +13,7 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
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! Local variables
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integer :: i,j,a,b,x,y,jb
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integer :: i,j,a,b,p,x,y,jb
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double precision :: eps,eta
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! Output variables
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@ -34,7 +34,7 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
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if(COHSEX) then
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! COHSEX: occupied part of the correlation self-energy
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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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@ -43,24 +43,23 @@ subroutine self_energy_correlation(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega,rho,
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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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SigC(x,y) = SigC(x,y) + 2d0*rho(x,i,jb)*rho(y,i,jb)/Omega(jb)
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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: virtual part of the correlation self-energy
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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 a=nO+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,a,jb)*rho(y,a,jb)/Omega(jb)
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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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@ -13,7 +13,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
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! Local variables
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integer :: i,j,a,b,x,jb
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integer :: i,j,a,b,p,x,jb
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double precision :: eps,eta
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double precision,external :: SigC_dcgw
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@ -35,7 +35,7 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
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if(COHSEX) then
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! COHSEX: occupied part of the correlation self-energy
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! COHSEX: SEX part of the COHSEX 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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@ -43,22 +43,21 @@ subroutine self_energy_correlation_diag(COHSEX,SOSEX,nBas,nC,nO,nV,nR,nS,e,Omega
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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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SigC(x) = SigC(x) + 4d0*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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! COHSEX: COH part of the COHSEX 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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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) = SigC(x) - 2d0*rho(x,a,jb)**2/Omega(jb)
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SigC(x) = SigC(x) - 2d0*rho(x,p,jb)**2/Omega(jb)
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enddo
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enddo
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enddo
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