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remove useless routine

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This commit is contained in:
Pierre-Francois Loos 2024-01-30 10:16:42 +01:00
parent 5562c341f6
commit 437c5d19c1
2 changed files with 0 additions and 137 deletions
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136
src/GW/GWC_spectral_function.f90
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@ -1,136 +0,0 @@
subroutine GWC_spectral_function(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Plot the spectral function at the GW+C level
implicit none
include 'parameters.h'
! Input variables
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
double precision :: eta
integer :: p,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 :: A(:,:)
! Broadening parameter
eta = 0.01d0
! Construct grid
nGrid = 5000
allocate(w(nGrid),A(nBas,nGrid))
! 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
! Compute QP part of the spectral function
allocate(ReSigC(nBas,nGrid),ImSigC(nBas,nGrid))
do g=1,nGrid
do p=nC+1,nBas-nR
ReSigC(p,g) = GW_ReSigC(p,eGW(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
ImSigC(p,g) = GW_ImSigC(p,eGW(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
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
deallocate(ReSigC,ImSigC)
! 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,(A(p,g),p=nC+1,nBas-nR)
end do
! Closing files
close(unit=11)
! Compute cumulant part of the spectral function
allocate(RedSigC(nBas,nGrid),ImdSigC(nBas,nGrid))
do g=1,nGrid
do p=nC+1,nBas-nR
RedSigC(p,g) = GW_RedSigC(p,eHF(p),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
ImdSigC(p,g) = GW_ImdSigC(p,eHF(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
A(p,g) = RedSigC(p,g) + (w(g) - eHF(p))*ImdSigC(p,g)
end do
end do
do g=1,nGrid
do p=nC+1,nBas-nR
RedSigC(p,g) = GW_RedSigC(p,eHF(p)+w(g),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
end do
end do
do g=1,nGrid
do p=nC+1,nBas-nR
A(p,g) = (RedSigC(p,g) - A(p,g))/(w(g) - eHF(p))**2
end do
end do
A(:,:) = A(:,:)/pi
deallocate(RedSigC,ImdSigC)
! 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,(A(p,g),p=nC+1,nBas-nR)
end do
! Closing files
close(unit=12)
end subroutine

1
src/GW/RG0W0.f90
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@ -155,7 +155,6 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
!--------------------! !--------------------!
call RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z) call RGWC(dotest,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,Z)
! call GWC_spectral_function(nBas,nC,nO,nV,nR,nS,eHF,eGW,Om,rho)
! Compute the RPA correlation energy ! Compute the RPA correlation energy