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https://github.com/pfloos/quack
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134 lines
3.4 KiB
Fortran
134 lines
3.4 KiB
Fortran
subroutine unrestricted_regularized_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
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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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double precision,intent(in) :: eta
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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integer,intent(in) :: nSt
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: Omega(nSt)
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double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
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! Local variables
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integer :: i,a,p,q,jb
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double precision :: eps
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double precision :: kappa
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double precision :: fk
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! Output variables
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double precision,intent(out) :: SigC(nBas,nBas,nspin)
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double precision :: EcGM(nspin)
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! Initialize
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SigC(:,:,:) = 0d0
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EcGM(:) = 0d0
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!-----------------------------------------!
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! Parameters for regularized calculations !
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!-----------------------------------------!
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kappa = 1.1d0
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!--------------!
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! Spin-up part !
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!--------------!
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! Occupied part of the correlation self-energy
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do p=nC(1)+1,nBas-nR(1)
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do q=nC(1)+1,nBas-nR(1)
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do i=nC(1)+1,nO(1)
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do jb=1,nSt
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eps = e(p,1) - e(i,1) + Omega(jb)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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SigC(p,q,1) = SigC(p,q,1) + rho(p,i,jb,1)*rho(q,i,jb,1)*eps/(eps**2 + eta**2)
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end do
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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)+1,nBas-nR(1)
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do q=nC(1)+1,nBas-nR(1)
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do a=nO(1)+1,nBas-nR(1)
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do jb=1,nSt
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eps = e(p,1) - e(a,1) - Omega(jb)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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SigC(p,q,1) = SigC(p,q,1) + rho(p,a,jb,1)*rho(q,a,jb,1)*eps/(eps**2 + eta**2)
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end do
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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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do i=nC(1)+1,nO(1)
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do a=nO(1)+1,nBas-nR(1)
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do jb=1,nSt
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eps = e(a,1) - e(i,1) + Omega(jb)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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EcGM(1) = EcGM(1) - rho(a,i,jb,1)**2*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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!----------------!
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! Spin-down part !
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!----------------!
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! Occupied part of the correlation self-energy
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do p=nC(2)+1,nBas-nR(2)
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do q=nC(2)+1,nBas-nR(2)
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do i=nC(2)+1,nO(2)
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do jb=1,nSt
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eps = e(p,2) - e(i,2) + Omega(jb)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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SigC(p,q,2) = SigC(p,q,2) + rho(p,i,jb,2)*rho(q,i,jb,2)*eps/(eps**2 + eta**2)
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end do
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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(2)+1,nBas-nR(2)
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do q=nC(2)+1,nBas-nR(2)
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do a=nO(2)+1,nBas-nR(2)
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do jb=1,nSt
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eps = e(p,2) - e(a,2) - Omega(jb)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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SigC(p,q,2) = SigC(p,q,2) + rho(p,a,jb,2)*rho(q,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 do
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end do
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! GM correlation energy
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do i=nC(2)+1,nO(2)
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do a=nO(2)+1,nBas-nR(2)
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do jb=1,nSt
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eps = e(a,2) - e(i,2) + Omega(jb)
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fk = (1d0 - exp(-kappa*abs(eps)))**2/eps
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EcGM(2) = EcGM(2) - rho(a,i,jb,2)**2*eps/(eps**2 + eta**2)
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end do
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end do
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end do
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end subroutine unrestricted_regularized_self_energy_correlation
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