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https://github.com/pfloos/quack
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112 lines
2.9 KiB
Fortran
112 lines
2.9 KiB
Fortran
subroutine unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,Z)
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! Compute the renormalization factor in the unrestricted formalism
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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,jb
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double precision :: eps
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double precision :: kappa
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double precision :: fk,dfk
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! Output variables
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double precision,intent(out) :: Z(nBas,nspin)
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! Initialize
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Z(:,:) = 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 renormalization factor
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do p=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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dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
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dfk = dfk*fk
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Z(p,1) = Z(p,1) + rho(p,i,jb,1)**2*dfk
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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 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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dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
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dfk = dfk*fk
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Z(p,1) = Z(p,1) + rho(p,a,jb,1)**2*dfk
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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 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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dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
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dfk = dfk*fk
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Z(p,2) = Z(p,2) + rho(p,i,jb,2)**2*dfk
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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 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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dfk = - 1d0/eps + 2d0*kappa*exp(-kappa*abs(eps))/(1d0 - exp(-kappa*abs(eps)))
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dfk = dfk*fk
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Z(p,2) = Z(p,2) + rho(p,a,jb,2)**2*dfk
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end do
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end do
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end do
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! Final rescaling
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Z(:,:) = 1d0/(1d0 + Z(:,:))
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end subroutine unrestricted_regularized_renormalization_factor
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