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init plot complex greens function

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This commit is contained in:
Loris Burth 2025-04-14 11:30:00 +02:00
parent 0cc85b40b0
commit 275de5f98e
2 changed files with 102 additions and 0 deletions
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99
src/GW/complex_RGW_plot_self_energy.f90 Normal file
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@ -0,0 +1,99 @@
subroutine RGW_plot_self_energy(nBas,eta,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Dump several GW quantities for external plotting
implicit none
include 'parameters.h'
! Input variables
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) :: eHF(nBas)
double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: Om(nS)
double precision,intent(in) :: rho(nBas,nBas,nS)
! Local variables
integer :: p,g
integer :: nGrid
double precision :: wmin,wmax,dw
double precision,external :: RGW_Re_SigC,RGW_Im_SigC,RGW_Re_dSigC
double precision,allocatable :: w(:)
double precision,allocatable :: ReSigC(:,:),ImSigC(:,:)
double precision,allocatable :: Z(:,:)
double precision,allocatable :: A(:,:)
! Construct grid
nGrid = 5000
allocate(w(nGrid),ReSigC(nBas,nGrid),ImSigC(nBas,nGrid),Z(nBas,nGrid),A(nBas,nGrid))
! Initialize
ReSigC(:,:) = 0d0
ImSigC(:,:) = 0d0
Z(:,:) = 0d0
! Minimum and maximum frequency values
wmin = -5d0
wmax = +5d0
dw = (wmax - wmin)/dble(ngrid)
do g=1,nGrid
w(g) = wmin + dble(g)*dw
end do
! Occupied part of the self-energy and renormalization factor
do g=1,nGrid
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)
ImSigC(p,g) = RGW_Im_SigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
Z(p,g) = RGW_Re_dSigC(p,w(g),eta,nBas,nC,nO,nV,nR,nS,eGW,Om,rho)
end do
end do
Z(:,:) = 1d0/(1d0 + Z(:,:))
! Compute spectral function
do g=1,nGrid
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)
end do
end do
A(:,:) = A(:,:)/pi
! Dump quantities in files as a function of w
open(unit=8 ,file='RGW_SigC.dat')
open(unit=9 ,file='RGW_freq.dat')
open(unit=10 ,file='RGW_Z.dat')
open(unit=11 ,file='RGW_A.dat')
do g=1,nGrid
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(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)
end do
! Closing files
close(unit=8)
close(unit=9)
close(unit=10)
close(unit=11)
end subroutine

3
src/GW/print_complex_cRG0W0.f90
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@ -48,6 +48,9 @@ subroutine print_complex_cRG0W0(nBas,nO,Re_eHF,Im_eHF,ENuc,ERHF,Re_SigC,Im_SigC,
'|',p,'|',Re_eHF(p)*HaToeV,'|',Re_SigC(p)*HaToeV,'|',Re_Z(p),'|',Re_eGW(p)*HaToeV,'|'
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,'|',Im_eHF(p)*HaToeV,'|',Im_SigC(p)*HaToeV,'|',Im_Z(p),'|',Im_eGW(p)*HaToeV,'|'
if(p==nO) then
write(*,*)'-------------------------------------------------------------------------------'
end if
write(*,*)'-------------------------------------------------------------------------------'
end do
write(*,*)