2019-10-20 08:18:58 +02:00
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subroutine print_G0T0(nBas,nO,e,ENuc,ERHF,SigT,Z,eGW,EcRPA)
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2019-10-16 18:14:47 +02:00
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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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2019-10-20 08:18:58 +02:00
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double precision,intent(in) :: ERHF
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double precision,intent(in) :: EcRPA(nspin)
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2019-10-17 22:07:41 +02:00
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double precision,intent(in) :: e(nBas),SigT(nBas),Z(nBas),eGW(nBas)
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2019-10-16 18:14:47 +02:00
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integer :: x,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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Gap = eGW(LUMO)-eGW(HOMO)
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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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2019-10-17 22:07:41 +02:00
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'|','#','|','e_HF (eV)','|','Sigma_T (eV)','|','Z','|','e_QP (eV)','|'
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2019-10-16 18:14:47 +02:00
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write(*,*)'-------------------------------------------------------------------------------'
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do x=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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2019-10-17 22:07:41 +02:00
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'|',x,'|',e(x)*HaToeV,'|',SigT(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
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2019-10-16 18:14:47 +02:00
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enddo
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write(*,*)'-------------------------------------------------------------------------------'
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2019-10-20 08:18:58 +02:00
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write(*,'(2X,A40,F15.6)') 'G0T0 HOMO energy (eV) :',eGW(HOMO)*HaToeV
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write(*,'(2X,A40,F15.6)') 'G0T0 LUMO energy (eV) :',eGW(LUMO)*HaToeV
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write(*,'(2X,A40,F15.6)') 'G0T0 HOMO-LUMO gap (eV) :',Gap*HaToeV
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2019-10-16 18:14:47 +02:00
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write(*,*)'-------------------------------------------------------------------------------'
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2019-10-20 08:18:58 +02:00
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write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy (singlet) =',EcRPA(1)
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write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy (triplet) =',EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'RPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2)
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write(*,'(2X,A40,F15.6)') 'RPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
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2019-10-16 18:14:47 +02:00
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write(*,*)'-------------------------------------------------------------------------------'
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write(*,*)
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end subroutine print_G0T0
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