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fix bug in qsUGW and evUGW
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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* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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F T F F F F
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# G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
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F F F F F F
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# * unrestricted version available
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@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
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64 0.0000001 T 5 1 1 T 0.0 F
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999 0.0000001 T 5 1 1 T 0.0 T
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# MP: reg
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F
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# CC: maxSCF thresh DIIS n_diis
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@ -128,7 +128,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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! Compute screening
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call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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call phULR(ispin,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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!----------------------!
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@ -197,7 +197,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_W,
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! Compute linear response
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call phULR(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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call phULR(ispin,.true.,TDA_W,.false.,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
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eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,Om,rho,EcRPA,Om,XpY,XmY)
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!----------------------!
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