mirror of
https://github.com/pfloos/quack
synced 2024-09-16 17:35:47 +02:00
45 lines
1.6 KiB
Fortran
45 lines
1.6 KiB
Fortran
|
subroutine print_GF3(nBas,nO,nSCF,Conv,eHF,Z,eGF3)
|
||
|
|
||
|
! Print one-electron energies and other stuff for GF3
|
||
|
|
||
|
implicit none
|
||
|
include 'parameters.h'
|
||
|
|
||
|
integer,intent(in) :: nBas,nO,nSCF
|
||
|
double precision,intent(in) :: Conv,eHF(nBas),eGF3(nBas),Z(nBas)
|
||
|
|
||
|
integer :: x,HOMO,LUMO
|
||
|
double precision :: Gap
|
||
|
|
||
|
! HOMO and LUMO
|
||
|
|
||
|
HOMO = nO
|
||
|
LUMO = HOMO + 1
|
||
|
Gap = eGF3(LUMO)-eGF3(HOMO)
|
||
|
|
||
|
! Dump results
|
||
|
|
||
|
write(*,*)'-------------------------------------------------------------'
|
||
|
write(*,*)' Frequency-dependent diagonal GF3 calculation'
|
||
|
write(*,*)'-------------------------------------------------------------'
|
||
|
write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
|
||
|
'|','#','|','e_HF (eV)','|','Z','|','e_GF3 (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)') &
|
||
|
'|',x,'|',eHF(x)*HaToeV,'|',Z(x),'|',eGF3(x)*HaToeV,'|'
|
||
|
enddo
|
||
|
|
||
|
write(*,*)'-------------------------------------------------------------'
|
||
|
write(*,'(2X,A10,I3)') 'Iteration ',nSCF
|
||
|
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
||
|
write(*,*)'-------------------------------------------------------------'
|
||
|
write(*,'(2X,A27,F15.6)') 'GF3 HOMO energy (eV):',eGF3(HOMO)*HaToeV
|
||
|
write(*,'(2X,A27,F15.6)') 'GF3 LUMO energy (eV):',eGF3(LUMO)*HaToeV
|
||
|
write(*,'(2X,A27,F15.6)') 'GF3 HOMO-LUMO gap (eV):',Gap*HaToeV
|
||
|
write(*,*)'-------------------------------------------------------------'
|
||
|
write(*,*)
|
||
|
|
||
|
end subroutine print_GF3
|