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modified print again
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1
GoHu
1
GoHu
@ -2,6 +2,7 @@
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cp input/molecule.Hu input/molecule
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cp input/basis.Hu input/basis
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cp int/nBas.Hu.dat int/nBas.dat
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cp int/ERI.Hu.dat int/ERI.dat
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cp int/Kin.Hu.dat int/Kin.dat
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cp int/Nuc.Hu.dat int/Nuc.dat
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@ -39,14 +39,14 @@ subroutine print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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enddo
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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-LUMO gap =',Gap*HaToeV,' eV'
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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-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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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF correlation energy =',EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF total energy =',ENuc + ERHF + EcGM,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF correlation energy =',EcGM,' au'
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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF total energy = ',ENuc + ERHF + EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF correlation energy = ',EcRPA,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF total energy = ',ENuc + ERHF + EcGM,' au'
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write(*,'(2X,A60,F15.6,A3)') ' GM@G0W0@GHF correlation energy = ',EcGM,' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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