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new LR convention in SRG-qsGW
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@ -70,9 +70,12 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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double precision,external :: trace_matrix
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double precision :: dipole(ncart)
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logical :: dRPA = .true.
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logical :: print_W = .true.
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double precision,allocatable :: error_diis(:,:)
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double precision,allocatable :: F_diis(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: OmRPA(:)
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double precision,allocatable :: XpY_RPA(:,:)
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double precision,allocatable :: XmY_RPA(:,:)
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@ -124,7 +127,7 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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! Memory allocation
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allocate(eGW(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),Z(nBas),Aph(nS,nS),Bph(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), &
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rho_RPA(nBas,nBas,nS),error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
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! Initialization
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@ -175,7 +178,10 @@ subroutine SRG_qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE
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call wall_time(tlr1)
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call phLR(ispin,.true.,TDA_W,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call phLR_A(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO,Aph)
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if(.not.TDA_W) call phLR_B(ispin,dRPA,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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call phLR(TDA_W,nS,Aph,Bph,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
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call wall_time(tlr2)
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