subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z) ! Perform GW+C calculation implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dotest double precision,intent(in) :: eta integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR integer,intent(in) :: nS double precision,intent(in) :: Om(nS) double precision,intent(in) :: rho(nBas,nBas,nS) double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: e(nBas) double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: Z(nBas) ! Local variables integer :: p,q,i,a,m integer :: iSat double precision :: num,eps double precision,parameter :: cutoff = 0d-3 integer,parameter :: maxS = 50 logical,parameter :: do_hole_branch = .true. logical,parameter :: do_electron_branch = .false. double precision,allocatable :: de(:,:,:) double precision,allocatable :: eQP(:) double precision,allocatable :: ZQP(:) double precision,allocatable :: ZSat(:,:,:) double precision,allocatable :: eSat(:,:,:) integer :: g integer :: nGrid double precision :: wmin,wmax,dw double precision,external :: GW_ReSigC,GW_ImSigC,GW_RedSigC,GW_ImdSigC double precision,allocatable :: w(:) double precision,allocatable :: ReSigC(:,:),ImSigC(:,:) double precision,allocatable :: RedSigC(:,:),ImdSigC(:,:) double precision,allocatable :: AGWC(:,:) ! Output variables ! Hello world write(*,*) write(*,*)'*******************************' write(*,*)'* Restricted GW+C Calculation *' write(*,*)'*******************************' write(*,*) ! Memory allocation allocate(eQP(nBas),ZQP(nBas),eSat(nBas,nBas,nS),ZSat(nBas,nBas,nS)) ! Useful quantities allocate(de(nBas,nBas,nS)) do p=nC+1,nBas-nR do i=nC+1,nO do m=1,nS de(p,i,m) = e(i) - eHF(p) - Om(m) end do end do end do do p=nC+1,nBas-nR do a=nO+1,nBas-nR do m=1,nS de(p,a,m) = e(a) - eHF(p) + Om(m) end do end do end do ! GW+C quasiparticle energies and weights eQP(:) = eHF(:) ZQP(:) = 0d0 do p=nC+1,nBas-nR do q=nC+1,nBas-nR do m=1,nS num = 2d0*rho(p,q,m)**2 eps = de(p,q,m) eQP(p) = eQP(p) - num*eps/(eps**2 + eta**2) ZQP(p) = ZQP(p) - num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do end do ZQP(:) = exp(ZQP(:)) ! Dump results write(*,*)'-------------------------------------------------------------------------------' write(*,*)' GW+C calculation ' write(*,*)'-------------------------------------------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & '|','#','|','e_GW (eV)','|','e_GW+C (eV)','|','Z_GW','|','Z_GW+C','|' write(*,*)'-------------------------------------------------------------------------------' do p=1,nBas write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') & '|',p,'|',eGW(p)*HaToeV,'|',eQP(p)*HaToeV,'|',Z(p),'|',ZQP(p),'|' end do write(*,*)'-------------------------------------------------------------------------------' write(*,*) ! Initializatio ! GW+C satellites on hole branch if(do_hole_branch) then ! do p=nC+1,nBas-nR do p=nC+1,nO do i=nC+1,nO do m=1,nS eps = de(p,i,m) num = ZQP(p)*2d0*rho(p,i,m)**2 eSat(p,i,m) = eQP(p) + eps ZSat(p,i,m) = num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do end do write(*,*)'-------------------------------------------------------------------------------' write(*,*)' Satellite series from GW+C on hole branch' write(*,*)'-------------------------------------------------------------------------------' write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','i','m','e_Sat (eV)','Z_Sat' write(*,*)'-------------------------------------------------------------------------------' ! do p=nC+1,nBas-nR do p=nC+1,nO do i=nC+1,nO do m=1,maxS if(ZSat(p,i,m) > cutoff) & write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') p,i,m,eSat(p,i,m)*HaToeV,ZSat(p,i,m) end do end do end do write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if ! GW+C satellites on electron branch if(do_electron_branch) then do p=nC+1,nBas-nR do a=nO+1,nBas-nR do m=1,nS eps = de(p,a,m) num = ZQP(a)*2d0*rho(p,a,m)**2 eSat(p,a,m) = eQP(p) + eps ZSat(p,a,m) = num*(eps**2 - eta**2)/(eps**2 + eta**2)**2 end do end do end do write(*,*)'-------------------------------------------------------------------------------' write(*,*)' Satellite series from GW+C on electron branch' write(*,*)'-------------------------------------------------------------------------------' write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','a','m','e_Sat (eV)','Z_Sat' write(*,*)'-------------------------------------------------------------------------------' do p=nC+1,nBas-nR do a=nO+1,nBas-nR do m=1,maxS if(ZSat(p,a,m) > cutoff) & write(*,'(1X,I5,I5,1X,1X,I5,F15.6,1X,F15.6,1X)') p,a,m,eSat(p,a,m)*HaToeV,ZSat(p,a,m) end do end do end do write(*,*)'-------------------------------------------------------------------------------' write(*,*) end if ! Construct grid nGrid = 1000 allocate(w(nGrid),AGWC(nBas,nGrid)) ! Minimum and maximum frequency values wmin = -10d0 wmax = 0d0 dw = (wmax - wmin)/dble(ngrid) do g=1,nGrid w(g) = wmin + dble(g)*dw end do ! Compute QP part of the spectral function allocate(ReSigC(nBas,nGrid),ImSigC(nBas,nGrid)) do g=1,nGrid do p=nC+1,nBas-nR ImSigC(p,g) = GW_ImSigC(p,eQP(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho) end do end do do g=1,nGrid do p=nC+1,nBas-nR AGWC(p,g) = abs(ImSigC(p,g))/((w(g) - eQP(p))**2 + ImSigC(p,g)**2) end do end do AGWC(:,:) = AGWC(:,:)/pi ! Dump quantities in files as a function of w open(unit=11 ,file='GWC_AQP.dat') do g=1,nGrid write(11,*) w(g)*HaToeV,(AGWC(p,g),p=nC+1,nBas-nR) end do ! Closing files close(unit=11) ! Compute cumulant part of the spectral function AGWC(:,:) = 0d0 if(do_hole_branch) then do g=1,nGrid do p=nC+1,nO ! do p=nC+1,nBas-nR do i=nC+1,nO do m=1,maxS ImSigC(p,g) = GW_ImSigC(p,eSat(p,i,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho) AGWC(p,g) = AGWC(p,g) + ZSat(p,i,m)/ZQP(p)*abs(ImSigC(p,g))/((w(g) - eSat(p,i,m))**2 + ImSigC(p,g)**2) end do end do end do end do end if if(do_electron_branch) then do g=1,nGrid do p=nC+1,nBas-nR do a=nO+1,nBas-nR do m=1,maxS ImSigC(p,g) = GW_ImSigC(p,eSat(p,a,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho) AGWC(p,g) = AGWC(p,g) + ZSat(p,a,m)*abs(ImSigC(p,g))/((w(g) - eSat(p,a,m))**2 + ImSigC(p,g)**2) end do end do end do end do end if AGWC(:,:) = AGWC(:,:)/pi ! Dump quantities in files as a function of w open(unit=12 ,file='GWC_AC.dat') do g=1,nGrid write(12,*) w(g)*HaToeV,(AGWC(p,g),p=nC+1,nBas-nR) end do ! Closing files close(unit=12) ! Testing zone ! if(dotest) then ! call dump_test_value('R','G0W0 correlation energy',EcRPA) ! end if end subroutine