mirror of https://github.com/pfloos/quack
55 lines
2.4 KiB
Fortran
55 lines
2.4 KiB
Fortran
subroutine print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
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! Print one-electron energies and other stuff for G0W0
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas,nO
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: EcRPA
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double precision,intent(in) :: EcGM
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: SigC(nBas)
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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
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double precision :: eHOMO,eLUMO,Gap
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! HOMO and LUMO
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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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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' G0W0@GHF calculation '
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Sig_GW (eV)','|','Z','|','e_GW (eV)','|'
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write(*,*)'-------------------------------------------------------------------------------'
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do p=1,nBas
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
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'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
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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 = ',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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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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end subroutine
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