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https://github.com/pfloos/quack
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adding Z in ufGW
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@ -13,7 +13,7 @@
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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# G0W0* evGW* qsGW*
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F F F
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T F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
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1024 0.0000001 F 5 1 1 F F
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1024 0.0000001 T 5 1 1 F F
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# MP:
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# CC: maxSCF thresh DIIS n_diis
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@ -22,6 +22,7 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Local variables
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integer :: p
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integer :: s
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integer :: i,j,k,l
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integer :: a,b,c,d
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integer :: klc,kcd,ija,iab
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@ -30,6 +31,7 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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double precision,external :: Kronecker_delta
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double precision,allocatable :: H(:,:)
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double precision,allocatable :: eGW(:)
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double precision,allocatable :: Z(:)
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! Output variables
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@ -54,7 +56,7 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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! Memory allocation
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allocate(H(nH,nH),eGW(nH))
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allocate(H(nH,nH),eGW(nH),Z(nH))
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! Initialization
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@ -184,15 +186,39 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
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call diagonalize_matrix(nH,H,eGW)
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!-----------------!
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! Compute weights !
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!-----------------!
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Z(:) = 0d0
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do s=1,nH
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do p=nC+1,nBas-nR
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Z(s) = Z(s) + H(p,s)**2
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end do
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end do
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!--------------!
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! Dump results !
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!--------------!
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write(*,*) '---------------------------------------'
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write(*,*) ' GW supermatrix quasiparticle energies '
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write(*,*) '---------------------------------------'
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write(*,*) '--------------------------------------------'
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write(*,*) ' GW supermatrix quasiparticle energies (eV) '
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write(*,*) '--------------------------------------------'
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write(*,*)
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call matout(nH,1,eGW)
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call matout(nH,1,HaToeV*eGW(:))
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write(*,*)
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write(*,*) '-----------------------'
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write(*,*) ' Quasiparticle weights '
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write(*,*) '-----------------------'
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write(*,*)
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call matout(nH,1,Z(:))
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! write(*,*)
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! write(*,*) '-------------------------'
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! write(*,*) ' GW supermatrix orbitals '
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! write(*,*) '-------------------------'
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! write(*,*)
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! call matout(nH,nH,H)
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! write(*,*)
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end subroutine ufGW
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