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fix HOMO LUMO print in GG0W0
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@ -15,14 +15,15 @@ subroutine print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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double precision,intent(in) :: Z(nBas)
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double precision,intent(in) :: eGW(nBas)
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integer :: p,HOMO,LUMO
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double precision :: Gap
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integer :: p
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double precision :: eHOMO,eLUMO,Gap
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! HOMO and LUMO
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HOMO = nO
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LUMO = HOMO + 1
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Gap = eGW(LUMO)-eGW(HOMO)
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eHOMO = maxval(eGW(1:nO))
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eLUMO = minval(eGW(nO+1:nBas))
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Gap = eLUMO-eHOMO
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! Dump results
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@ -39,8 +40,8 @@ subroutine print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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end do
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO energy = ',eGW(HOMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF LUMO energy = ',eGW(LUMO)*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO energy = ',eHOMO*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF LUMO energy = ',eLUMO*HaToeV,' eV'
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write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF total energy = ',ENuc + ERHF + EcRPA,' au'
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