mirror of https://github.com/pfloos/quack
111 lines
2.5 KiB
Fortran
111 lines
2.5 KiB
Fortran
subroutine regularized_self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,EcGM,SigC)
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! Compute diagonal of the correlation part of the regularized 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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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,p,q,jb
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double precision :: Dpijb,Dpajb
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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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!-----------------------------
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! COHSEX static self-energy
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!-----------------------------
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if(COHSEX) then
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! COHSEX: SEX part of the COHSEX correlation self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do jb=1,nS
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SigC(p) = SigC(p) + 4d0*rho(p,i,jb)**2/Omega(jb)
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end do
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end do
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end do
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! COHSEX: COH part of the COHSEX correlation self-energy
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do jb=1,nS
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SigC(p) = SigC(p) - 2d0*rho(p,q,jb)**2/Omega(jb)
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end do
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end do
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end do
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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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end do
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!-----------------------------
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! GW self-energy
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!-----------------------------
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else
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! Occupied part of the correlation self-energy
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do jb=1,nS
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Dpijb = e(p) - e(i) + Omega(jb)
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SigC(p) = SigC(p) + 2d0*rho(p,i,jb)**2*(1d0 - exp(-2d0*eta*Dpijb*Dpijb))/Dpijb
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end do
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end do
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end do
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! Virtual part of the correlation self-energy
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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do jb=1,nS
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Dpajb = e(p) - e(a) - Omega(jb)
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SigC(p) = SigC(p) + 2d0*rho(p,a,jb)**2*(1d0 - exp(-2d0*eta*Dpajb*Dpajb))/Dpajb
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end do
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end do
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end do
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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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do jb=1,nS
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EcGM = EcGM - 4d0*rho(a,i,jb)**2
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end do
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end do
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end do
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end if
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end subroutine regularized_self_energy_correlation_diag
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