diff --git a/src/MBPT/print_qsGW.f90 b/src/MBPT/print_qsGW.f90 index 97b65be..ffcd712 100644 --- a/src/MBPT/print_qsGW.f90 +++ b/src/MBPT/print_qsGW.f90 @@ -74,7 +74,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO-LUMO gap :',Gap*HaToeV,' eV' write(*,*)'-------------------------------------------' - write(*,'(2X,A30,F15.6,A3)') ' qsGW total energy:',ENuc + EqsGW + EcGM,' au' + write(*,'(2X,A30,F15.6,A3)') ' qsGW total energy:',ENuc + EqsGW,' au' write(*,'(2X,A30,F15.6,A3)') ' qsGW exchange energy:',Ex,' au' write(*,'(2X,A30,F15.6,A3)') ' GM@qsGW correlation energy:',EcGM,' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGW correlation energy:',EcRPA,' au' @@ -100,7 +100,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,ENuc,P,T,V,J,K,F,SigC,Z write(*,'(A50)') '---------------------------------------' write(*,'(A32,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au' write(*,'(A32,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' - write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW + EcGM,' au' + write(*,'(A32,1X,F16.10,A3)') ' qsGW energy: ',ENuc + EqsGW,' au' write(*,'(A50)') '---------------------------------------' write(*,'(A35)') ' Dipole moment (Debye) ' write(*,'(10X,4A10)') 'X','Y','Z','Tot.' diff --git a/src/MBPT/print_qsUGW.f90 b/src/MBPT/print_qsUGW.f90 index d776764..18594dc 100644 --- a/src/MBPT/print_qsUGW.f90 +++ b/src/MBPT/print_qsUGW.f90 @@ -100,7 +100,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, & write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO-LUMO gap :',(minval(LUMO(:))-maxval(HOMO(:)))*HaToeV,' eV' write(*,*)'-------------------------------------------------------------------------------& -------------------------------------------------' - write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',ENuc + EqsGW + sum(EcGM(:)),' au' + write(*,'(2X,A30,F15.6,A3)') ' qsUGW total energy:',ENuc + EqsGW,' au' write(*,'(2X,A30,F15.6,A3)') ' qsUGW exchange energy:',sum(Ex(:)),' au' write(*,'(2X,A30,F15.6,A3)') ' GM@qsUGW correlation energy:',sum(EcGM(:)),' au' write(*,'(2X,A30,F15.6,A3)') 'RPA@qsUGW correlation energy:',EcRPA,' au' @@ -146,9 +146,9 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, & write(*,'(A40,1X,F16.10,A3)') ' Correlation aa energy: ',EcGM(1),' au' write(*,'(A40,1X,F16.10,A3)') ' Correlation bb energy: ',EcGM(2),' au' write(*,'(A60)') '-------------------------------------------------' - write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGW + sum(EcGM(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' Electronic energy: ',EqsGW,' au' write(*,'(A40,1X,F16.10,A3)') ' Nuclear repulsion: ',ENuc,' au' - write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy: ',ENuc + EqsGW + sum(EcGM(:)),' au' + write(*,'(A40,1X,F16.10,A3)') ' qsUGW energy: ',ENuc + EqsGW,' au' write(*,'(A60)') '-------------------------------------------------' write(*,'(A40,F13.6)') ' S (exact) :',2d0*S_exact + 1d0 write(*,'(A40,F13.6)') ' S :',2d0*S + 1d0