2020-03-21 16:31:39 +01:00
|
|
|
subroutine print_evGF2(nBas,nO,nSCF,Conv,eHF,Sig,Z,eGF2)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
2020-03-21 16:31:39 +01:00
|
|
|
! Print one-electron energies and other stuff for G0F2
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
|
implicit none
|
|
|
|
|
include 'parameters.h'
|
|
|
|
|
|
2020-03-21 16:31:39 +01:00
|
|
|
integer,intent(in) :: nBas
|
|
|
|
|
integer,intent(in) :: nO
|
|
|
|
|
integer,intent(in) :: nSCF
|
|
|
|
|
double precision,intent(in) :: Conv
|
|
|
|
|
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
|
2019-03-19 10:13:33 +01:00
|
|
|
double precision :: Gap
|
|
|
|
|
|
|
|
|
|
! HOMO and LUMO
|
|
|
|
|
|
|
|
|
|
HOMO = nO
|
|
|
|
|
LUMO = HOMO + 1
|
2020-03-21 16:31:39 +01:00
|
|
|
Gap = eGF2(LUMO) - eGF2(HOMO)
|
2019-03-19 10:13:33 +01:00
|
|
|
|
|
|
|
|
! Dump results
|
|
|
|
|
|
2020-03-21 16:31:39 +01:00
|
|
|
write(*,*)'--------------------------------------------------------------------------'
|
2020-03-19 10:21:18 +01:00
|
|
|
write(*,*)' Frequency-dependent evGF2 calculation'
|
2020-03-21 16:31:39 +01:00
|
|
|
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_evGF2 (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),'|'
|
2019-03-19 10:13:33 +01:00
|
|
|
enddo
|
|
|
|
|
|
2020-03-21 16:31:39 +01:00
|
|
|
write(*,*)'-------------------------------------------------------------'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
|
|
|
|
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
2020-03-21 16:31:39 +01:00
|
|
|
|
|
|
|
|
write(*,*)'--------------------------------------------------------------------------'
|
2020-03-19 10:21:18 +01:00
|
|
|
write(*,'(2X,A27,F15.6)') 'evGF2 HOMO energy (eV):',eGF2(HOMO)*HaToeV
|
|
|
|
|
write(*,'(2X,A27,F15.6)') 'evGF2 LUMO energy (eV):',eGF2(LUMO)*HaToeV
|
|
|
|
|
write(*,'(2X,A27,F15.6)') 'evGF2 HOMO-LUMO gap (eV):',Gap*HaToeV
|
2020-03-21 16:31:39 +01:00
|
|
|
write(*,*)'--------------------------------------------------------------------------'
|
2019-03-19 10:13:33 +01:00
|
|
|
write(*,*)
|
|
|
|
|
|
2020-03-19 10:21:18 +01:00
|
|
|
end subroutine print_evGF2
|
