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quack/src/QuAcK/print_G0T0.f90

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2019-10-16 18:14:47 +02:00
subroutine print_G0T0(nBas,nO,e,ENuc,EHF,SigmaC,Z,eGW,EcRPA)
! Print one-electron energies and other stuff for G0T0
implicit none
include 'parameters.h'
integer,intent(in) :: nBas,nO
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: EcRPA
double precision,intent(in) :: e(nBas),SigmaC(nBas),Z(nBas),eGW(nBas)
integer :: x,HOMO,LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGW(LUMO)-eGW(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' One-shot G0T0 calculation (T-matrix self-energy) '
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
'|','#','|','e_HF (eV)','|','Sigma_c (eV)','|','Z','|','e_QP (eV)','|'
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,F15.6,1X,A1,1X)') &
'|',x,'|',e(x)*HaToeV,'|',SigmaC(x)*HaToeV,'|',Z(x),'|',eGW(x)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'G0T0 HOMO energy (eV):',eGW(HOMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'G0T0 LUMO energy (eV):',eGW(LUMO)*HaToeV
write(*,'(2X,A30,F15.6)') 'G0T0 HOMO-LUMO gap (eV):',Gap*HaToeV
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6)') 'RPA@G0T0 total energy =',ENuc + EHF + EcRPA
write(*,'(2X,A30,F15.6)') 'RPA@G0T0 correlation energy =',EcRPA
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine print_G0T0