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samll modifs in GW+C
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@ -154,7 +154,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
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! Cumulant expansion !
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!--------------------!
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call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
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call RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eGW,eGW,Z)
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! Compute the RPA correlation energy
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@ -30,6 +30,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
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integer :: iSat
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double precision :: num,eps
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double precision,parameter :: cutoff = 0d-3
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integer,parameter :: maxS = 50
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logical,parameter :: do_hole_branch = .true.
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logical,parameter :: do_electron_branch = .false.
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@ -124,7 +125,8 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
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if(do_hole_branch) then
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do p=nC+1,nBas-nR
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! do p=nC+1,nBas-nR
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do p=nC+1,nO
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do i=nC+1,nO
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do m=1,nS
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eps = de(p,i,m)
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@ -141,9 +143,10 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
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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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do p=nC+1,nBas-nR
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! do p=nC+1,nBas-nR
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do p=nC+1,nO
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do i=nC+1,nO
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do m=1,nS
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do m=1,maxS
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if(ZSat(p,i,m) > cutoff) &
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write(*,'(1X,I5,1X,I5,1X,I5,F15.6,1X,F15.6,1X)') p,i,m,eSat(p,i,m)*HaToeV,ZSat(p,i,m)
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end do
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@ -177,7 +180,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
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write(*,*)'-------------------------------------------------------------------------------'
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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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do m=1,maxS
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if(ZSat(p,a,m) > cutoff) &
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write(*,'(1X,I5,I5,1X,1X,I5,F15.6,1X,F15.6,1X)') p,a,m,eSat(p,a,m)*HaToeV,ZSat(p,a,m)
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end do
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@ -190,7 +193,7 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
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! Construct grid
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nGrid = 5000
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nGrid = 1000
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allocate(w(nGrid),AGWC(nBas,nGrid))
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! Minimum and maximum frequency values
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@ -241,9 +244,12 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
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if(do_hole_branch) then
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do g=1,nGrid
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do p=nC+1,nBas-nR
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do p=nC+1,nO
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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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do m=1,maxS
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ReSigC(p,g) = GW_ReSigC(p,eSat(p,i,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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ImSigC(p,g) = GW_ImSigC(p,eSat(p,i,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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AGWC(p,g) = AGWC(p,g) + ZSat(p,i,m)*abs(ImSigC(p,g))/((w(g) - eSat(p,i,m))**2 + ImSigC(p,g)**2)
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end do
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end do
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@ -257,7 +263,9 @@ subroutine RGWC(dotest,eta,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,e,eGW,Z)
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do g=1,nGrid
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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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do m=1,maxS
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ReSigC(p,g) = GW_ReSigC(p,eSat(p,a,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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ImSigC(p,g) = GW_ImSigC(p,eSat(p,a,m),eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho)
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AGWC(p,g) = AGWC(p,g) + ZSat(p,a,m)*abs(ImSigC(p,g))/((w(g) - eSat(p,a,m))**2 + ImSigC(p,g)**2)
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end do
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end do
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@ -311,7 +311,7 @@ subroutine SRG_qsGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,
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! Cumulant expansion
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call RGWC(dotest,0.01d0,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
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call RGWC(dotest,0.001d0,nBas,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
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! Deallocate memory
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