mirror of https://github.com/pfloos/quack
45 lines
1.6 KiB
Fortran
45 lines
1.6 KiB
Fortran
subroutine print_evGF3(nBas,nO,nSCF,Conv,eHF,Z,eGF3)
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! Print one-electron energies and other stuff for GF3
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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),eGF3(nBas),Z(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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Gap = eGF3(LUMO)-eGF3(HOMO)
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! Dump results
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write(*,*)'-------------------------------------------------------------'
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write(*,*)' Frequency-dependent diagonal evGF3 calculation'
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write(*,*)'-------------------------------------------------------------'
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write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
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'|','#','|','e_HF (eV)','|','Z','|','e_evGF3 (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)') &
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'|',p,'|',eHF(p)*HaToeV,'|',Z(p),'|',eGF3(p)*HaToeV,'|'
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end do
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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)') 'evGF3 HOMO energy (eV):',eGF3(HOMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'evGF3 LUMO energy (eV):',eGF3(LUMO)*HaToeV
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write(*,'(2X,A27,F15.6)') 'evGF3 HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,*)'-------------------------------------------------------------'
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write(*,*)
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end subroutine
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