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https://github.com/pfloos/quack
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45 lines
1.5 KiB
Fortran
45 lines
1.5 KiB
Fortran
subroutine print_GF2(nBas,nO,nSCF,Conv,eHF,eGF2)
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! Print one-electron energies and other stuff for GF2
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implicit none
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include 'parameters.h'
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integer,intent(in) :: nBas,nO,nSCF
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double precision,intent(in) :: Conv,eHF(nBas),eGF2(nBas)
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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 = eGF2(LUMO)-eGF2(HOMO)
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! Dump results
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write(*,*)'-------------------------------------------'
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write(*,*)' Frequency-dependent diagonal GF2 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)') &
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'|','#','|','e_HF (eV)','|','e_GF2 (eV)','|'
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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)') &
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'|',x,'|',eHF(x)*HaToeV,'|',eGF2(x)*HaToeV,'|'
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enddo
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A10,I3)') 'Iteration ',nSCF
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write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
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write(*,*)'-------------------------------------------'
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write(*,'(2X,A27,F15.6)') 'GF2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'GF2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'GF2 HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,*)'-------------------------------------------'
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write(*,*)
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end subroutine print_GF2
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