mirror of https://github.com/pfloos/quack
RGW+C
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@ -146,6 +146,10 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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end if
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! Cumulant expansion
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call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eHF,eGW,Z)
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! call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
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! Compute the RPA correlation energy
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@ -159,9 +163,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Dump results !
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!--------------!
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call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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call RGWC(dotest,nBas,eGW,Z)
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! call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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! Perform BSE calculation
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113
src/GW/RGWC.f90
113
src/GW/RGWC.f90
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@ -1,4 +1,4 @@
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subroutine RGWC(dotest,nBas,eGW,Z)
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subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z)
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! Perform GW+C calculation
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@ -10,16 +10,27 @@ subroutine RGWC(dotest,nBas,eGW,Z)
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logical,intent(in) :: dotest
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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) :: 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) :: e(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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! Local variables
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integer :: p
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integer :: p,q,i,a,m
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integer :: iSat
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double precision,parameter :: cutoff = 1d-3
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double precision,allocatable :: eGWC(:)
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double precision,allocatable :: de(:,:,:)
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double precision,allocatable :: ZC(:)
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double precision,allocatable :: ZSat(:,:)
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double precision,allocatable :: eSat(:,:)
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! Output variables
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@ -33,15 +44,41 @@ subroutine RGWC(dotest,nBas,eGW,Z)
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! Memory allocation
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allocate(eGWC(nBas),ZC(nBas))
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allocate(ZC(nBas),eSat(nBas,nS),ZSat(nBas,nS))
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! Useful quantities
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allocate(de(nBas,nBas,nS))
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do p=nC+1,nBas-nR
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do i=nC+1,nO
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do m=1,nS
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de(p,i,m) = eGW(p) - eGW(i) + Om(m)
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end do
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end do
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end do
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do p=nC+1,nBas-nR
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do a=nO+1,nBas-nR
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do m=1,nS
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de(p,a,m) = eGW(p) - eGW(a) - Om(m)
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end do
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end do
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end do
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! GW+C weights
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ZC(:) = exp(1d0 - 1d0/Z(:))
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ZC(:) = 0d0
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! GW+C quasiparticles
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do p=nC+1,nBas-nR
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do q=nC+1,nBas-nR
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do m=1,nS
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ZC(p) = ZC(p) + 2d0*rho(p,q,m)**2/de(p,q,m)**2
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end do
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end do
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end do
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eGWC(:) = eGW(:)
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ZC(:) = exp(-ZC(:))
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! Dump results
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@ -49,17 +86,75 @@ subroutine RGWC(dotest,nBas,eGW,Z)
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write(*,*)' GW+C calculation '
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_GW (eV)','|','e_GW+C (eV)','|','Z','|','ZC','|'
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'|','#','|','e_GW (eV)','|','e_GW+C (eV)','|','Z_GW','|','Z_GW+C','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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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)') &
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'|',p,'|',eGW(p)*HaToeV,'|',eGWC(p)*HaToeV,'|',Z(p),'|',ZC(p),'|'
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'|',p,'|',eGW(p)*HaToeV,'|',eGW(p)*HaToeV,'|',Z(p),'|',ZC(p),'|'
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! GW+C satellites on hole branch
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ZSat(:,:) = 0d0
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do i=nC+1,nO
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do m=1,nS
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eSat(i,m) = eGW(i) - Om(m)
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do q=nC+1,nBas-nR
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ZSat(i,m) = ZSat(i,m) + ZC(i)*2d0*rho(i,q,m)**2/de(i,q,m)**2
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end do
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end do
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' Satellite series from GW+C on hole branch'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','i','m','e_Sat (eV)','Z_Sat'
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write(*,*)'-------------------------------------------------------------------------------'
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iSat = 0
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do i=nC+1,nO
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do m=1,nS
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iSat = iSat + 1
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if(ZSat(i,m) > cutoff) &
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write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,i,m,eSat(i,m)*HaToeV,ZSat(i,m)
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end do
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! GW+C satellites on electron branch
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ZSat(:,:) = 0d0
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do a=nO+1,nBas-nR
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do m=1,nS
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eSat(a,m) = eGW(a) + Om(m)
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do q=nC+1,nBas-nR
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ZSat(a,m) = ZSat(a,m) + ZC(a)*2d0*rho(a,q,m)**2/de(a,q,m)**2
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end do
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end do
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' Satellite series from GW+C on electron branch'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','a','m','e_Sat (eV)','Z_Sat'
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write(*,*)'-------------------------------------------------------------------------------'
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iSat = 0
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do a=nO+1,nBas-nR
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do m=1,nS
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iSat = iSat + 1
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if(ZSat(a,m) > cutoff) &
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write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,a,m,eSat(a,m)*HaToeV,ZSat(a,m)
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end do
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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! Testing zone
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! if(dotest) then
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