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lburth
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qsGW @ MOM reference
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‎src/GW/CVS_UGW_SRG_self_energy.f90‎

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subroutine CVS_UGW_SRG_self_energy(flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho,EcGM,SigC,Z)
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! Compute 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) :: flow
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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) :: nS
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double precision,intent(in) :: e(nBas,nspin)
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double precision,intent(in) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS,nspin)
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integer,intent(in) :: nCVS(nspin)
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integer,intent(in) :: nFC(nspin)
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integer,intent(in) :: occupations(maxval(nO-nFC),nspin)
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integer,intent(in) :: virtuals(nBas-minval(nO),nspin)
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! Local variables
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integer :: ispin
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integer :: i,j,a,b
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integer :: p,q
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integer :: m
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double precision :: Dpim,Dqim,Dpam,Dqam,Diam
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double precision :: s
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! Output variables
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double precision,intent(out) :: EcGM
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double precision,intent(out) :: SigC(nBas,nBas,nspin)
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double precision,intent(out) :: Z(nBas,nspin)
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! SRG flow parameter
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s = flow
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! Initialize
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SigC(:,:,:) = 0d0
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!--------------------!
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! SRG-GW self-energy !
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!--------------------!
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! Occupied part of the correlation self-energy
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nBas,nR,e,Om,nFC,occupations) &
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!$OMP PRIVATE(ispin,m,i,q,p,Dpim,Dqim) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do ispin=1,nspin
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do q=1,nBas
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do p=1,nBas
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do m=1,nS
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do i=1,nO(ispin)-nFC(ispin)
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Dpim = e(p,ispin) - e(occupations(i,ispin),ispin) + Om(m)
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Dqim = e(q,ispin) - e(occupations(i,ispin),ispin) + Om(m)
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SigC(p,q,ispin) = SigC(p,q,ispin) &
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+ rho(p,occupations(i,ispin),m,ispin)*rho(q,occupations(i,ispin),m,ispin)*(1d0-dexp(-s*Dpim*Dpim)*dexp(-s*Dqim*Dqim)) &
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*(Dpim + Dqim)/(Dpim*Dpim + Dqim*Dqim)
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end do
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end do
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end do
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end do
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end do
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!$OMP END DO
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!$OMP END PARALLEL
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! Virtual part of the correlation self-energy
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!$OMP PARALLEL &
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!$OMP SHARED(SigC,rho,s,nS,nC,nO,nR,nBas,e,Om,nCVS,virtuals) &
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!$OMP PRIVATE(ispin,m,a,q,p,Dpam,Dqam) &
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!$OMP DEFAULT(NONE)
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!$OMP DO
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do ispin=1,nspin
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do q=1,nBas
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do p=1,nBas
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do m=1,nS
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do a=nCVS(ispin)+1,nBas-nO(ispin)
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Dpam = e(p,ispin) - e(virtuals(a,ispin),ispin) - Om(m)
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Dqam = e(q,ispin) - e(virtuals(a,ispin),ispin) - Om(m)
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SigC(p,q,ispin) = SigC(p,q,ispin) &
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+ rho(p,virtuals(a,ispin),m,ispin)*rho(q,virtuals(a,ispin),m,ispin)*(1d0-exp(-s*Dpam*Dpam)*exp(-s*Dqam*Dqam)) &
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*(Dpam + Dqam)/(Dpam*Dpam + Dqam*Dqam)
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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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end do
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!$OMP END DO
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!$OMP END PARALLEL
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!------------------------!
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! Renormalization factor !
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!------------------------!
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Z(:,:) = 0d0
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! Occupied part of the renormalization factor
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do ispin=1,nspin
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do p=1,nBas
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do i=1,nO(ispin)-nFC(ispin)
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do m=1,nS
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Dpim = e(p,ispin) - e(occupations(i,ispin),ispin) + Om(m)
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Z(p,ispin) = Z(p,ispin) - rho(p,occupations(i,ispin),m,ispin)**2*(1d0-dexp(-2d0*s*Dpim*Dpim))/Dpim**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 renormalization factor
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do ispin=1,nspin
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do p=1,nBas
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do a=nCVS(ispin)+1,nBas-nO(ispin)
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do m=1,nS
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Dpam = e(p,ispin) - e(virtuals(a,ispin),ispin) - Om(m)
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Z(p,ispin) = Z(p,ispin) - rho(p,virtuals(a,ispin),m,ispin)**2*(1d0-dexp(-2d0*s*Dpam*Dpam))/Dpam**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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Z(:,:) = 1d0/(1d0 - Z(:,:))
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!-------------------------------------!
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! Galitskii-Migdal correlation energy !
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!-------------------------------------!
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EcGM = 0d0
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do ispin=1,nspin
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do i=1,nO(ispin)-nFC(ispin)
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do a=nCVS(ispin)+1,nBas-nO(ispin)
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do m=1,nS
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Diam = e(virtuals(a,ispin),ispin) - e(occupations(i,ispin),ispin) + Om(m)
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EcGM = EcGM - rho(virtuals(a,ispin),occupations(i,ispin),m,ispin)*rho(virtuals(a,ispin),occupations(i,ispin),m,ispin)*(1d0-exp(-2d0*s*Diam*Diam))/Diam
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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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end subroutine

‎src/GW/CVS_UGW_self_energy.f90‎

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subroutine CVS_UGW_self_energy(eta,nBas,nC,nO,nV,nR,nSt,nCVS,nFC,occupations,virtuals,e,Om,rho,EcGM,Sig,Z)
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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) :: Om(nSt)
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double precision,intent(in) :: rho(nBas,nBas,nSt,nspin)
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integer,intent(in) :: nCVS(nspin)
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integer,intent(in) :: nFC(nspin)
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integer,intent(in) :: occupations(maxval(nO-nFC),nspin)
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integer,intent(in) :: virtuals(nBas-minval(nO),nspin)
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! Local variables
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integer :: i,a,p,q,m
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double precision :: num,eps
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! Output variables
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double precision,intent(out) :: Sig(nBas,nBas,nspin)
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double precision,intent(out) :: Z(nBas,nspin)
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double precision :: EcGM(nspin)
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! Initialize
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Sig(:,:,:) = 0d0
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Z(:,:) = 0d0
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EcGM(:) = 0d0
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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=1,nBas
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do q=1,nBas
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do i=1,nO(1)-nFC(1)
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do m=1,nSt
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eps = e(p,1) - e(occupations(i,1),1) + Om(m)
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num = rho(p,occupations(i,1),m,1)*rho(q,occupations(i,1),m,1)
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Sig(p,q,1) = Sig(p,q,1) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**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=1,nBas
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do q=1,nBas
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do a=nCVS(1)+1,nBas-nO(1)
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do m=1,nSt
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eps = e(p,1) - e(virtuals(a,1),1) - Om(m)
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num = rho(p,virtuals(a,1),m,1)*rho(q,virtuals(a,1),m,1)
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Sig(p,q,1) = Sig(p,q,1) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,1) = Z(p,1) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**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=1,nO(1)-nFC(1)
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do a=nCVS(1)+1,nBas-nO(1)
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do m=1,nSt
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eps = e(virtuals(a,1),1) - e(occupations(i,1),1) + Om(m)
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num = rho(virtuals(a,1),occupations(i,1),m,1)**2
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EcGM(1) = EcGM(1) - num*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=1,nBas
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do q=1,nBas
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do i=1,nO(2) - nFC(2)
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do m=1,nSt
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eps = e(p,2) - e(occupations(i,2),2) + Om(m)
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num = rho(p,occupations(i,2),m,2)*rho(q,occupations(i,2),m,2)
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Sig(p,q,2) = Sig(p,q,2) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**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=1,nBas
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do q=1,nBas
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do a=nCVS(2)+1,nBas-nO(2)
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do m=1,nSt
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eps = e(p,2) - e(virtuals(a,2),2) - Om(m)
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num = rho(p,virtuals(a,2),m,2)*rho(q,virtuals(a,2),m,2)
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Sig(p,q,2) = Sig(p,q,2) + num*eps/(eps**2 + eta**2)
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if(p == q) Z(p,2) = Z(p,2) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**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=1,nO(2)-nFC(2)
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do a=nCVS(2)+1,nBas-nO(2)
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do m=1,nSt
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eps = e(virtuals(a,2),2) - e(occupations(i,2),2) + Om(m)
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num = rho(virtuals(a,2),occupations(i,2),m,2)**2
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EcGM(2) = EcGM(2) - num*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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! Compute renormalization factor from derivative
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Z(:,:) = 1d0/(1d0 - Z(:,:))
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end subroutine

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