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https://github.com/pfloos/quack
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fix GW+C spectral function
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@ -56,8 +56,8 @@ subroutine GWC_spectral_function(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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do g=1,nGrid
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do p=nC+1,nBas-nR
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ReSigC(p,g) = GW_ReSigC(p,eGW(p),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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ImSigC(p,g) = GW_ImSigC(p,eGW(p),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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ReSigC(p,g) = GW_ReSigC(p,eGW(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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ImSigC(p,g) = GW_ImSigC(p,eGW(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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@ -91,8 +91,8 @@ subroutine GWC_spectral_function(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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do g=1,nGrid
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do p=nC+1,nBas-nR
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RedSigC(p,g) = GW_RedSigC(p,0d0,eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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ImdSigC(p,g) = GW_ImdSigC(p,0d0,eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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RedSigC(p,g) = GW_RedSigC(p,eHF(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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ImdSigC(p,g) = GW_ImdSigC(p,eHF(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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@ -106,7 +106,7 @@ subroutine GWC_spectral_function(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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do g=1,nGrid
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do p=nC+1,nBas-nR
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RedSigC(p,g) = GW_RedSigC(p,eHF(p)-w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
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RedSigC(p,g) = GW_RedSigC(p,eHF(p)+w(g),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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@ -154,8 +154,8 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Cumulant expansion !
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!--------------------!
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call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
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call GWC_spectral_function(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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call RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
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! call GWC_spectral_function(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
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! Compute the RPA correlation energy
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108
src/GW/RGWC.f90
108
src/GW/RGWC.f90
@ -1,4 +1,4 @@
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subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
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subroutine RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
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! Perform GW+C calculation
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@ -12,11 +12,13 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
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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) :: eGW(nBas)
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double precision,intent(in) :: Z(nBas)
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@ -34,6 +36,16 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
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double precision,allocatable :: ZSat(:,:)
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double precision,allocatable :: eSat(:,:)
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double precision :: eta
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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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@ -165,6 +177,100 @@ subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eGW,Z)
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end if
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! Broadening parameter
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eta = 0.01d0
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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 = -5d0
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wmax = +5d0
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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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ReSigC(p,g) = GW_ReSigC(p,eGW(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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ImSigC(p,g) = GW_ImSigC(p,eGW(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) = ZC(p)*abs(ImSigC(p,g))/((w(g) - eGW(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 i=nC+1,nO
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do m=1,nS
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AGWC(i,g) = AGWC(i,g) + ZSat(i,m)*abs(ImSigC(i,g))/((w(g) - eSat(i,m))**2 + ImSigC(i,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 if
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if(do_electron_branch) then
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do g=1,nGrid
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do a=nO+1,nBas-nR
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do m=1,nS
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AGWC(a,g) = AGWC(a,g) + ZSat(a,m)*abs(ImSigC(a,g))/((w(g) - eSat(a,m))**2 + ImSigC(a,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 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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