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