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ok with ufGW et al
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@ -80,14 +80,14 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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eF = 0.5d0*(eHF(nO+1) + eHF(nO))
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eF = 0.5d0*(eHF(nO+1) + eHF(nO))
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H(:,:) = 0d0
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!-------------------------!
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!-------------------------!
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! Main loop over orbitals !
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! Main loop over orbitals !
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!-------------------------!
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!-------------------------!
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do p=nO,nO
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do p=nO,nO
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H(:,:) = 0d0
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if (TDA_W) then
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if (TDA_W) then
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! TDA for W
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! TDA for W
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@ -335,7 +335,6 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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call wall_time(start_timing)
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call wall_time(start_timing)
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H(:,:) = H(:,:)
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call diagonalize_matrix(nH,H,eGW)
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call diagonalize_matrix(nH,H,eGW)
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call wall_time(end_timing)
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call wall_time(end_timing)
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@ -48,6 +48,8 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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logical :: verbose = .true.
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logical :: verbose = .true.
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double precision,parameter :: cutoff1 = 0.01d0
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double precision,parameter :: cutoff1 = 0.01d0
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double precision,parameter :: cutoff2 = 0.01d0
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double precision,parameter :: cutoff2 = 0.01d0
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double precision :: eF
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double precision,parameter :: window = 2d0
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double precision :: start_timing,end_timing,timing
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double precision :: start_timing,end_timing,timing
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@ -73,6 +75,11 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Initialization
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! Initialization
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dRPA = .true.
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EcRPA = 0d0
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eF = 0.5d0*(eHF(nO+1) + eHF(nO))
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H(:,:) = 0d0
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H(:,:) = 0d0
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if (TDA_W) then
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if (TDA_W) then
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@ -374,8 +381,11 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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write(*,*)'---------------------------------------------'
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write(*,*)'---------------------------------------------'
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do s=1,nH
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do s=1,nH
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if(eGW(s) < eF .and. eGW(s) > eF - window) then
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! if(Z(s) > cutoff1) then
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write(*,'(1X,A1,1X,I5,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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write(*,'(1X,A1,1X,I5,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
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'|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
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end if
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enddo
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enddo
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write(*,*)'---------------------------------------------'
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write(*,*)'---------------------------------------------'
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@ -385,7 +395,8 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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do s=1,nH
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do s=1,nH
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if(Z(s) > cutoff1) then
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if(eGW(s) < eF .and. eGW(s) > eF - window) then
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! if(Z(s) > cutoff1) then
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write(*,*)'-------------------------------------------------------------'
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
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write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') &
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