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QuAcK/src/MBPT/print_G0F2.f90

48 lines
1.8 KiB
Fortran

subroutine print_G0F2(nBas,nO,eHF,Sig,eGF2,Z)
! Print one-electron energies and other stuff for G0F2
implicit none
include 'parameters.h'
integer,intent(in) :: nBas
integer,intent(in) :: nO
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: Sig(nBas)
double precision,intent(in) :: eGF2(nBas)
double precision,intent(in) :: Z(nBas)
integer :: p
integer :: HOMO
integer :: LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGF2(LUMO) - eGF2(HOMO)
! Dump results
write(*,*)'--------------------------------------------------------------------------'
write(*,*)' Frequency-dependent G0F2 calculation'
write(*,*)'--------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A10,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sigma (eV)','|','e_G0F2 (eV)','|','Z','|'
write(*,*)'--------------------------------------------------------------------------'
do p=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,F10.6,1X,A1,1X)') &
'|',p,'|',eHF(p)*HaToeV,'|',Sig(p)*HaToeV,'|',eGF2(p)*HaToeV,'|',Z(p),'|'
enddo
write(*,*)'--------------------------------------------------------------------------'
write(*,'(2X,A27,F15.6)') 'G0F2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
write(*,'(2X,A27,F15.6)') 'G0F2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
write(*,'(2X,A27,F15.6)') 'G0F2 HOMO-LUMO gap (eV):',Gap*HaToeV
write(*,*)'--------------------------------------------------------------------------'
write(*,*)
end subroutine print_G0F2