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EcGM
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@ -74,7 +74,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------'
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' qsGW total energy:',ENuc + EqsGW + EcGM,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsGW total energy:',ENuc + EqsGW,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsGW exchange energy:',Ex,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsGW exchange energy:',Ex,' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@qsGW correlation energy:',EcGM,' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@qsGW correlation energy:',EcGM,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au'
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@ -100,7 +100,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW + EcGM,' au'
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write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW,' au'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A50)') '---------------------------------------'
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write(*,'(A35)') ' Dipole moment (Debye) '
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write(*,'(A35)') ' Dipole moment (Debye) '
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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write(*,'(10X,4A10)') 'X','Y','Z','Tot.'
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@ -100,7 +100,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------&
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write(*,*)'-------------------------------------------------------------------------------&
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-------------------------------------------------'
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-------------------------------------------------'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',ENuc + EqsGW + sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',ENuc + EqsGW,' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy:',sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy:',sum(EcGM(:)),' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au'
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write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au'
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@ -146,9 +146,9 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
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write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',EcGM(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',EcGM(1),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',EcGM(2),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',EcGM(2),' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGW + sum(EcGM(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au'
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write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy: ',ENuc + EqsGW + sum(EcGM(:)),' au'
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write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy: ',ENuc + EqsGW,' au'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0
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write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0
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write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0
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write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0
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