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lburth
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Root search for UG0W0 on MOM
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‎src/GW/CVS_SRG_UGW_Re_SigC.f90‎

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double precision function CVS_UGW_SRG_Re_SigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
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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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integer,intent(in) :: p
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double precision,intent(in) :: w
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double precision,intent(in) :: s
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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) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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integer,intent(in) :: nCVS,nFC
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integer,intent(in) :: occupations(nO-nFC)
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integer,intent(in) :: virtuals(nBas-nO)
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! Local variables
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integer :: i,a,m
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double precision :: Dpim,Dpam
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! Initialize
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CVS_UGW_SRG_Re_SigC = 0d0
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! Occupied part of the correlation self-energy
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do i=1,nO-nFC
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do m=1,nS
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Dpim = w - e(occupations(i)) + Om(m)
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CVS_UGW_SRG_Re_SigC = CVS_UGW_SRG_Re_SigC &
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+ rho(p,occupations(i),m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim
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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 a=nCVS+1,nBas-nO
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do m=1,nS
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Dpam = w - e(virtuals(a)) - Om(m)
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CVS_UGW_SRG_Re_SigC = CVS_UGW_SRG_Re_SigC &
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+ rho(p,virtuals(a),m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam
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end do
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end do
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end function

‎src/GW/CVS_SRG_UGW_Re_dSigC.f90‎

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double precision function CVS_UGW_SRG_Re_dSigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
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! Compute the derivative 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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integer,intent(in) :: p
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double precision,intent(in) :: w
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double precision,intent(in) :: s
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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) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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integer,intent(in) :: nCVS,nFC
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integer,intent(in) :: occupations(nO-nFC)
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integer,intent(in) :: virtuals(nBas-nO)
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! Local variables
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integer :: i,a,m
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double precision :: Dpim,Dpam
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! Initialize
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CVS_UGW_SRG_Re_dSigC = 0d0
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! Occupied part of the correlation self-energy
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do i=1,nO-nFC
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do m=1,nS
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Dpim = w - e(occupations(i)) + Om(m)
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CVS_UGW_SRG_Re_dSigC = CVS_UGW_SRG_Re_dSigC &
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- rho(p,occupations(i),m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim**2
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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 a=nCVS+1,nBas-nFC
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do m=1,nS
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Dpam = w - e(virtuals(a)) - Om(m)
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CVS_UGW_SRG_Re_dSigC = CVS_UGW_SRG_Re_dSigC &
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- rho(p,virtuals(a),m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2
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end do
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end do
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end function

‎src/GW/CVS_UG0W0.f90‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -214,7 +214,7 @@ subroutine CVS_UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE
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if(is==1) write(*,*)' Spin-up orbitals '
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if(is==2) write(*,*)' Spin-down orbitals '
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217-
call UGW_QP_graph(doSRG,eta,flow,nBas,nC(is),nO(is),nV(is),nR(is),nSt,eHF(:,is), &
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call CVS_UGW_QP_graph(doSRG,eta,flow,nBas,nC(is),nO(is),nV(is),nR(is),nSt,nCVS(is),nFC(is),occupations_fc(:,is),virtuals(:,is),eHF(:,is), &
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Om,rho(:,:,:,is),eGWlin(:,is),eHF(:,is),eGW(:,is),Z(:,is))
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end do
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‎src/GW/CVS_UGW_QP_graph.f90‎

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subroutine CVS_UGW_QP_graph(doSRG,eta,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,eHF,Om,rho,eGWlin,eOld,eGW,Z)
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! Compute the graphical solution of the QP equation
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implicit none
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include 'parameters.h'
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! Input variables
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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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integer,intent(in) :: nCVS,nFC
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integer,intent(in) :: occupations(nO-nFC)
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integer,intent(in) :: virtuals(nBas-nO)
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logical,intent(in) :: doSRG
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double precision,intent(in) :: eta
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double precision,intent(in) :: flow
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double precision,intent(in) :: eHF(nBas)
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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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double precision,intent(in) :: eGWlin(nBas)
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double precision,intent(in) :: eOld(nBas)
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! Local variables
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integer :: p
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integer :: nIt
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integer,parameter :: maxIt = 64
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double precision,parameter :: thresh = 1d-6
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double precision,external :: CVS_UGW_Re_SigC,CVS_UGW_Re_dSigC
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double precision,external :: CVS_UGW_SRG_Re_SigC,CVS_UGW_SRG_Re_dSigC
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double precision :: SigC,dSigC
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double precision :: f,df
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double precision :: w
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! Output variables
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double precision,intent(out) :: eGW(nBas)
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double precision,intent(out) :: Z(nBas)
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! Run Newton's algorithm to find the root
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write(*,*)'-----------------------------------------------------'
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write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GWlin (eV)','e_GW (eV)','Z'
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write(*,*)'-----------------------------------------------------'
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do p=nC+1,nBas-nR
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w = eGWlin(p)
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nIt = 0
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f = 1d0
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do while (abs(f) > thresh .and. nIt < maxIt)
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nIt = nIt + 1
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if(doSRG) then
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SigC = CVS_UGW_SRG_Re_SigC(p,w,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,eOld,Om,rho)
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dSigC = CVS_UGW_SRG_Re_dSigC(p,w,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,eOld,Om,rho)
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else
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SigC = CVS_UGW_Re_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,eOld,Om,rho)
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dSigC = CVS_UGW_Re_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,eOld,Om,rho)
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end if
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f = w - eHF(p) - SigC
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df = 1d0/(1d0 - dSigC)
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w = w - df*f
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end do
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if(nIt == maxIt) then
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eGW(p) = eGWlin(p)
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGWlin(p)*HaToeV,eGW(p)*HaToeV,Z(p),'Cvg Failed!'
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else
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eGW(p) = w
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Z(p) = df
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write(*,'(I5,1X,I3,1X,F15.9,1X,F15.9,1X,F10.6)') p,nIt,eGWlin(p)*HaToeV,eGW(p)*HaToeV,Z(p)
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end if
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end do
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write(*,*)'-----------------------------------------------------'
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write(*,*)
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end subroutine

‎src/GW/CVS_UGW_Re_SigC.f90‎

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double precision function CVS_UGW_Re_SigC(p,w,eta,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
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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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integer,intent(in) :: p
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double precision,intent(in) :: w
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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) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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integer,intent(in) :: nCVS,nFC
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integer,intent(in) :: occupations(nO-nFC)
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integer,intent(in) :: virtuals(nBas-nO)
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! Local variables
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integer :: i,a,m
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double precision :: num,eps
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! Initialize
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CVS_UGW_Re_SigC = 0d0
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! Occupied part of the correlation self-energy
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do i=1,nO-nFC
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do m=1,nS
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eps = w - e(occupations(i)) + Om(m)
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num = rho(p,occupations(i),m)**2
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CVS_UGW_Re_SigC = CVS_UGW_Re_SigC + num*eps/(eps**2 + eta**2)
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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 a=nCVS+1,nBas-nO
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do m=1,nS
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eps = w - e(virtuals(a)) - Om(m)
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num = rho(p,virtuals(a),m)**2
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CVS_UGW_Re_SigC = CVS_UGW_Re_SigC + num*eps/(eps**2 + eta**2)
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end do
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end do
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end function

‎src/GW/CVS_UGW_Re_dSigC.f90‎

Lines changed: 55 additions & 0 deletions
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double precision function CVS_UGW_Re_dSigC(p,w,eta,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
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! Compute the derivative 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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integer,intent(in) :: p
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double precision,intent(in) :: w
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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) :: Om(nS)
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double precision,intent(in) :: rho(nBas,nBas,nS)
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integer,intent(in) :: nCVS,nFC
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integer,intent(in) :: occupations(nO-nFC)
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integer,intent(in) :: virtuals(nBas-nO)
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! Local variables
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integer :: i,a,m
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double precision :: num,eps
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! Initialize
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CVS_UGW_Re_dSigC = 0d0
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! Occupied part of the correlation self-energy
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do i=1,nO-nFC
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do m=1,nS
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eps = w - e(occupations(i)) + Om(m)
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num = rho(p,occupations(i),m)**2
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CVS_UGW_Re_dSigC = CVS_UGW_Re_dSigC - 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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! Virtual part of the correlation self-energy
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do a=nCVS+1,nBas-nO
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do m=1,nS
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eps = w - e(virtuals(a)) - Om(m)
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num = rho(p,virtuals(a),m)**2
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CVS_UGW_Re_dSigC = CVS_UGW_Re_dSigC - 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 function

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