diff --git a/src/GW/RG0W0.f90 b/src/GW/RG0W0.f90 index d55cb46..4bee006 100644 --- a/src/GW/RG0W0.f90 +++ b/src/GW/RG0W0.f90 @@ -146,6 +146,10 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA end if +! Cumulant expansion + + call RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,eHF,eGW,Z) + ! call GW_plot_self_energy(nBas,nC,nO,nV,nR,nS,eHF,eHF,Om,rho) ! Compute the RPA correlation energy @@ -159,9 +163,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA ! Dump results ! !--------------! - call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) - - call RGWC(dotest,nBas,eGW,Z) +! call print_RG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM) ! Perform BSE calculation diff --git a/src/GW/RGWC.f90 b/src/GW/RGWC.f90 index 37ed75f..4988c6b 100644 --- a/src/GW/RGWC.f90 +++ b/src/GW/RGWC.f90 @@ -1,4 +1,4 @@ -subroutine RGWC(dotest,nBas,eGW,Z) +subroutine RGWC(dotest,nBas,nC,nO,nR,nS,Om,rho,e,eGW,Z) ! Perform GW+C calculation @@ -10,16 +10,27 @@ subroutine RGWC(dotest,nBas,eGW,Z) logical,intent(in) :: dotest integer,intent(in) :: nBas + integer,intent(in) :: nC + integer,intent(in) :: nO + integer,intent(in) :: nR + integer,intent(in) :: nS + double precision,intent(in) :: Om(nS) + double precision,intent(in) :: rho(nBas,nBas,nS) + double precision,intent(in) :: e(nBas) double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: Z(nBas) ! Local variables - integer :: p + integer :: p,q,i,a,m + integer :: iSat + double precision,parameter :: cutoff = 1d-3 - double precision,allocatable :: eGWC(:) + double precision,allocatable :: de(:,:,:) double precision,allocatable :: ZC(:) + double precision,allocatable :: ZSat(:,:) + double precision,allocatable :: eSat(:,:) ! Output variables @@ -33,15 +44,41 @@ subroutine RGWC(dotest,nBas,eGW,Z) ! Memory allocation - allocate(eGWC(nBas),ZC(nBas)) + allocate(ZC(nBas),eSat(nBas,nS),ZSat(nBas,nS)) + +! Useful quantities + + allocate(de(nBas,nBas,nS)) + + do p=nC+1,nBas-nR + do i=nC+1,nO + do m=1,nS + de(p,i,m) = eGW(p) - eGW(i) + Om(m) + end do + end do + end do + + do p=nC+1,nBas-nR + do a=nO+1,nBas-nR + do m=1,nS + de(p,a,m) = eGW(p) - eGW(a) - Om(m) + end do + end do + end do ! GW+C weights - ZC(:) = exp(1d0 - 1d0/Z(:)) + ZC(:) = 0d0 -! GW+C quasiparticles + do p=nC+1,nBas-nR + do q=nC+1,nBas-nR + do m=1,nS + ZC(p) = ZC(p) + 2d0*rho(p,q,m)**2/de(p,q,m)**2 + end do + end do + end do - eGWC(:) = eGW(:) + ZC(:) = exp(-ZC(:)) ! Dump results @@ -49,17 +86,75 @@ subroutine RGWC(dotest,nBas,eGW,Z) write(*,*)' GW+C calculation ' write(*,*)'-------------------------------------------------------------------------------' write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') & - '|','#','|','e_GW (eV)','|','e_GW+C (eV)','|','Z','|','ZC','|' + '|','#','|','e_GW (eV)','|','e_GW+C (eV)','|','Z_GW','|','Z_GW+C','|' write(*,*)'-------------------------------------------------------------------------------' do p=1,nBas 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,'|',eGW(p)*HaToeV,'|',eGWC(p)*HaToeV,'|',Z(p),'|',ZC(p),'|' + '|',p,'|',eGW(p)*HaToeV,'|',eGW(p)*HaToeV,'|',Z(p),'|',ZC(p),'|' end do write(*,*)'-------------------------------------------------------------------------------' write(*,*) +! GW+C satellites on hole branch + + ZSat(:,:) = 0d0 + do i=nC+1,nO + do m=1,nS + eSat(i,m) = eGW(i) - Om(m) + do q=nC+1,nBas-nR + ZSat(i,m) = ZSat(i,m) + ZC(i)*2d0*rho(i,q,m)**2/de(i,q,m)**2 + end do + end do + end do + + write(*,*)'-------------------------------------------------------------------------------' + write(*,*)' Satellite series from GW+C on hole branch' + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','i','m','e_Sat (eV)','Z_Sat' + + write(*,*)'-------------------------------------------------------------------------------' + iSat = 0 + do i=nC+1,nO + do m=1,nS + iSat = iSat + 1 + if(ZSat(i,m) > cutoff) & + write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,i,m,eSat(i,m)*HaToeV,ZSat(i,m) + end do + end do + write(*,*)'-------------------------------------------------------------------------------' + write(*,*) + +! GW+C satellites on electron branch + + ZSat(:,:) = 0d0 + do a=nO+1,nBas-nR + do m=1,nS + eSat(a,m) = eGW(a) + Om(m) + do q=nC+1,nBas-nR + ZSat(a,m) = ZSat(a,m) + ZC(a)*2d0*rho(a,q,m)**2/de(a,q,m)**2 + end do + end do + end do + + write(*,*)'-------------------------------------------------------------------------------' + write(*,*)' Satellite series from GW+C on electron branch' + write(*,*)'-------------------------------------------------------------------------------' + write(*,'(1X,A5,1X,A5,1X,A5,1X,A15,1X,A15,1X)') '#','a','m','e_Sat (eV)','Z_Sat' + + write(*,*)'-------------------------------------------------------------------------------' + iSat = 0 + do a=nO+1,nBas-nR + do m=1,nS + iSat = iSat + 1 + if(ZSat(a,m) > cutoff) & + write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') iSat,a,m,eSat(a,m)*HaToeV,ZSat(a,m) + end do + end do + write(*,*)'-------------------------------------------------------------------------------' + write(*,*) + ! Testing zone ! if(dotest) then