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https://github.com/pfloos/quack
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63 lines
2.5 KiB
Fortran
63 lines
2.5 KiB
Fortran
subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcRPA)
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! Print one-electron energies and other stuff for G0T0
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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(nspin)
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double precision,intent(in) :: eHF(nBas)
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double precision,intent(in) :: SigT(nBas)
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double precision,intent(in) :: Z(nBas)
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double precision,intent(in) :: eGT(nBas)
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integer :: p,HOMO,LUMO
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double precision :: 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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if(nBas >= LUMO) then
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Gap = eGT(LUMO) - eGT(HOMO)
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else
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Gap = 0d0
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end if
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! Dump results
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)' One-shot G0T0 calculation (T-matrix self-energy) '
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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)','|','Sigma_T (eV)','|','Z','|','e_QP (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,'|',SigT(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F15.6,A3)') 'G0T0 HOMO energy (eV) =',eGT(HOMO)*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'G0T0 LUMO energy (eV) =',eGT(LUMO)*HaToeV,' eV'
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write(*,'(2X,A50,F15.6,A3)') 'G0T0 HOMO-LUMO gap (eV) =',Gap*HaToeV,' eV'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
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write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine print_G0T0
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