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quack/src/GF/print_G0F3.f90

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subroutine print_G0F3(nBas,nO,eHF,Z,eGF3)
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! Print one-electron energies and other stuff for GF3
implicit none
include 'parameters.h'
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integer,intent(in) :: nBas,nO
double precision,intent(in) :: eHF(nBas),eGF3(nBas),Z(nBas)
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integer :: x,HOMO,LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGF3(LUMO)-eGF3(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------'
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write(*,*)' Frequency-dependent G0F3 calculation'
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write(*,*)'-------------------------------------------------------------'
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_G0F3 (eV)','|'
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write(*,*)'-------------------------------------------------------------'
do x=1,nBas
write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
'|',x,'|',eHF(x)*HaToeV,'|',Z(x),'|',eGF3(x)*HaToeV,'|'
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end do
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write(*,*)'-------------------------------------------------------------'
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write(*,'(2X,A27,F15.6)') 'G0F3 HOMO energy (eV):',eGF3(HOMO)*HaToeV
write(*,'(2X,A27,F15.6)') 'G0F3 LUMO energy (eV):',eGF3(LUMO)*HaToeV
write(*,'(2X,A27,F15.6)') 'G0F3 HOMO-LUMO gap (eV):',Gap*HaToeV
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write(*,*)'-------------------------------------------------------------'
write(*,*)
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end subroutine