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remove plot_GW

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This commit is contained in:
Pierre-Francois Loos 2023-07-20 21:50:41 +02:00
parent 3103f786d6
commit 600eb557b2
3 changed files with 0 additions and 121 deletions
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4
src/GW/evGW.f90
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@ -212,10 +212,6 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dop
! End main loop ! End main loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Plot stuff
! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin))
! Did it actually converge? ! Did it actually converge?
if(nSCF == maxSCF+1) then if(nSCF == maxSCF+1) then

4
src/GW/evUGW.f90
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@ -219,10 +219,6 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
! End main loop ! End main loop
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Plot stuff
! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,Omega(:,ispin),rho(:,:,:,ispin),rhox(:,:,:,ispin))
! Did it actually converge? ! Did it actually converge?
if(nSCF == maxSCF+1) then if(nSCF == maxSCF+1) then

113
src/GW/plot_GW.f90
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@ -1,113 +0,0 @@
subroutine plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,Omega,rho)
! Dump several GW quantities for external plotting
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: eHF(nBas),eGW(nBas),Omega(nS),rho(nBas,nBas,nS)
! Local variables
integer :: i,j,a,b,x,jb,g
integer :: nGrid
double precision :: eps,eta,wmin,wmax,dw
double precision,allocatable :: w(:),SigC(:,:),Z(:,:),S(:,:)
! Infinitesimal
eta = 1d-3
! Construct grid
nGrid = 1000
allocate(w(nGrid),SigC(nBas,nGrid),Z(nBas,nGrid),S(nBas,nGrid))
! Initialize
SigC(:,:) = 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
enddo
! Occupied part of the self-energy and renormalization factor
do g=1,nGrid
do x=nC+1,nBas-nR
do i=nC+1,nO
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = w(g) - eHF(i) + Omega(jb)
SigC(x,g) = SigC(x,g) + 2d0*rho(x,i,jb)**2*eps/(eps**2 + eta**2)
Z(x,g) = Z(x,g) + 2d0*rho(x,i,jb)**2/eps**2
enddo
enddo
enddo
enddo
enddo
! Virtual part of the self-energy and renormalization factor
do g=1,nGrid
do x=nC+1,nBas-nR
do a=nO+1,nBas-nR
jb = 0
do j=nC+1,nO
do b=nO+1,nBas-nR
jb = jb + 1
eps = w(g) - eHF(a) - Omega(jb)
SigC(x,g) = SigC(x,g) + 2d0*rho(x,a,jb)**2*eps/(eps**2 + eta**2)
Z(x,g) = Z(x,g) + 2d0*rho(x,a,jb)**2/eps**2
enddo
enddo
enddo
enddo
enddo
Z(:,:) = 1d0/(1d0 + Z(:,:))
! Compute spectral function
do g=1,nGrid
do x=nC+1,nBas-nR
S(x,g) = eta/((w(g) - eHF(x) - SigC(x,g))**2 + eta**2)
enddo
enddo
S(:,:) = S(:,:)/pi
! Dump quantities in files as a function of w
open(unit=8 ,file='plot/grid.dat')
open(unit=9 ,file='plot/SigC.dat')
open(unit=10 ,file='plot/Z.dat')
open(unit=11 ,file='plot/A.dat')
do g=1,nGrid
write(8 ,*) w(g)*HaToeV,(SigC(x,g)*HaToeV,x=1,nBas)
write(9 ,*) w(g)*HaToeV,((w(g)-eHF(x))*HaToeV,x=1,nBas)
write(10,*) w(g)*HaToeV,(Z(x,g),x=1,nBas)
write(11,*) w(g)*HaToeV,(S(x,g),x=1,nBas)
enddo
! Closing files
close(unit=8)
close(unit=9)
close(unit=10)
close(unit=11)
end subroutine plot_GW