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plot spectral density function in complex G0W0

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This commit is contained in:
Loris Burth 2025-05-06 14:37:02 +02:00
parent 8271becd14
commit 2475e94617
2 changed files with 24 additions and 19 deletions
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37
src/GW/complex_RGW_plot_self_energy.f90
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@ -1,4 +1,4 @@
subroutine complex_RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho) subroutine complex_RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,Re_eHF,Im_eHF,Re_eGW,Im_eGW,Om,rho)
! Dump several GW quantities for external plotting ! Dump several GW quantities for external plotting
@ -14,10 +14,10 @@ subroutine complex_RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
integer,intent(in) :: nV integer,intent(in) :: nV
integer,intent(in) :: nR integer,intent(in) :: nR
integer,intent(in) :: nS integer,intent(in) :: nS
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: Re_eHF(nBas),Im_eHF(nBas)
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: Re_eGW(nBas),Im_eGW(nBas)
double precision,intent(in) :: Om(nS) complex*16,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS) complex*16,intent(in) :: rho(nBas,nBas,nS)
! Local variables ! Local variables
@ -28,23 +28,27 @@ subroutine complex_RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
double precision,allocatable :: w(:) double precision,allocatable :: w(:)
double precision,allocatable :: ReSigC(:,:),ImSigC(:,:) double precision,allocatable :: ReSigC(:,:),ImSigC(:,:)
double precision,allocatable :: Z(:,:) double precision,allocatable :: Z(:,:)
double precision,allocatable :: ReDS(:,:),ImDS(:,:)
double precision,allocatable :: A(:,:) double precision,allocatable :: A(:,:)
! Construct grid ! Construct grid
nGrid = 5000 nGrid = 5000
allocate(w(nGrid),ReSigC(nBas,nGrid),ImSigC(nBas,nGrid),Z(nBas,nGrid),A(nBas,nGrid)) allocate(w(nGrid),ReSigC(nBas,nGrid),ImSigC(nBas,nGrid),Z(nBas,nGrid),&
ReDS(nBas,nGrid),ImDS(nBas,nGrid),A(nBas,nGrid))
! Initialize ! Initialize
ReSigC(:,:) = 0d0 ReSigC(:,:) = 0d0
ImSigC(:,:) = 0d0 ImSigC(:,:) = 0d0
Z(:,:) = 0d0 Z(:,:) = 0d0
ReDS(:,:) = 0d0
ImDS(:,:) = 0d0
! Minimum and maximum frequency values ! Minimum and maximum frequency values
wmin = -5d0 wmin = 0d0
wmax = +5d0 wmax = +1d0
dw = (wmax - wmin)/dble(ngrid) dw = (wmax - wmin)/dble(ngrid)
do g=1,nGrid do g=1,nGrid
@ -56,20 +60,19 @@ subroutine complex_RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
do g=1,nGrid do g=1,nGrid
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
ReSigC(p,g) = RGW_Re_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho) call complex_RGW_SigC_dSigC(p,eta,nBas,nC,nO,nV,nR,nS,w(g),0d0,&
ImSigC(p,g) = RGW_Im_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho) Re_eGW,Im_eGW,Om,rho,ReSigC(p,g),ImSigC(p,g),ReDS(p,g),ImDS(p,g))
Z(p,g) = RGW_Re_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
end do end do
end do end do
Z(:,:) = 1d0/(1d0 + Z(:,:)) Z(:,:) = (1d0-ReDS(:,:))/((1d0 - ReDS(:,:))**2 + ImDS(:,:)**2)
! Compute spectral function ! Compute spectral function
do g=1,nGrid do g=1,nGrid
do p=nC+1,nBas-nR do p=nC+1,nBas-nR
A(p,g) = abs(ImSigC(p,g))/((w(g) - eHF(p) - ReSigC(p,g))**2 + ImSigC(p,g)**2) A(p,g) = abs(0d0 - Im_eHF(p) - ImSigC(p,g))&
/((w(g) - Re_eHF(p) - ReSigC(p,g))**2 + (0d0 - Im_eHF(p) - ImSigC(p,g))**2)
end do end do
end do end do
@ -84,16 +87,18 @@ subroutine complex_RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
do g=1,nGrid do g=1,nGrid
write(8 ,*) w(g)*HaToeV,(ReSigC(p,g)*HaToeV,p=nC+1,nBas-nR) write(8 ,*) w(g)*HaToeV,(ReSigC(p,g)*HaToeV,p=nC+1,nBas-nR)
write(9 ,*) w(g)*HaToeV,((w(g)-eHF(p))*HaToeV,p=nC+1,nBas-nR) write(9 ,*) w(g)*HaToeV,((w(g)-Re_eHF(p))*HaToeV,p=nC+1,nBas-nR)
write(10,*) w(g)*HaToeV,(Z(p,g),p=nC+1,nBas-nR) write(10,*) w(g)*HaToeV,(Z(p,g),p=nC+1,nBas-nR)
write(11,*) w(g)*HaToeV,(A(p,g),p=nC+1,nBas-nR) write(11,*) w(g)*HaToeV,(A(p,g),p=nC+1,nBas-nR)
end do end do
! Closing files ! Closing files and deallocation
close(unit=8) close(unit=8)
close(unit=9) close(unit=9)
close(unit=10) close(unit=10)
close(unit=11) close(unit=11)
deallocate(w,ReSigC,ImSigC,Z,&
ReDS,ImDS,A)
end subroutine end subroutine

4
src/GW/complex_cRG0W0.f90
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@ -44,7 +44,7 @@ subroutine complex_cRG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,
! Local variables ! Local variables
logical :: print_W = .false. logical :: print_W = .false.
logical :: plot_self = .false. logical :: plot_self = .true.
logical :: dRPA_W logical :: dRPA_W
integer :: isp_W integer :: isp_W
integer :: p integer :: p
@ -156,7 +156,7 @@ end if
! Plot self-energy, renormalization factor, and spectral function ! Plot self-energy, renormalization factor, and spectral function
! !
if(plot_self) call complex_RGW_plot_self_energy(nOrb,eta,nC,nO,nV,nR,nS,eHF,eHF,Om,rho) if(plot_self) call complex_RGW_plot_self_energy(nOrb,eta,nC,nO,nV,nR,nS,Re_eHF,Im_eHF,Re_eGW,Im_eGW,Om,rho)
! !
!! Cumulant expansion !! Cumulant expansion
! !