mirror of
https://github.com/pfloos/quack
synced 2024-12-24 21:33:45 +01:00
56 lines
2.3 KiB
Fortran
56 lines
2.3 KiB
Fortran
subroutine print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
|
|
|
|
! Print one-electron energies and other stuff for G0W0
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
integer,intent(in) :: nBas,nO
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
double precision,intent(in) :: EcRPA
|
|
double precision,intent(in) :: EcGM
|
|
double precision,intent(in) :: eHF(nBas)
|
|
double precision,intent(in) :: SigC(nBas)
|
|
double precision,intent(in) :: Z(nBas)
|
|
double precision,intent(in) :: eGW(nBas)
|
|
|
|
integer :: p,HOMO,LUMO
|
|
double precision :: Gap
|
|
|
|
! HOMO and LUMO
|
|
|
|
HOMO = nO
|
|
LUMO = HOMO + 1
|
|
Gap = eGW(LUMO)-eGW(HOMO)
|
|
|
|
! Dump results
|
|
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)' One-shot G0W0 calculation'
|
|
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)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
|
|
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,F15.6,1X,A1,1X)') &
|
|
'|',p,'|',eHF(p)*HaToeV,'|',SigC(p)*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
|
|
enddo
|
|
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A30,F15.6,A3)') 'G0W0 HOMO energy:',eGW(HOMO)*HaToeV,' eV'
|
|
write(*,'(2X,A30,F15.6,A3)') 'G0W0 LUMO energy:',eGW(LUMO)*HaToeV,' eV'
|
|
write(*,'(2X,A30,F15.6,A3)') 'G0W0 HOMO-LUMO gap :',Gap*HaToeV,' eV'
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A30,F15.6,A3)') 'RPA@G0W0 total energy :',ENuc + ERHF + EcRPA,' au'
|
|
write(*,'(2X,A30,F15.6,A3)') 'RPA@G0W0 correlation energy:',EcRPA,' au'
|
|
write(*,'(2X,A30,F15.6,A3)') 'GM@G0W0 total energy :',ENuc + ERHF + EcGM,' au'
|
|
write(*,'(2X,A30,F15.6,A3)') 'GM@G0W0 correlation energy:',EcGM,' au'
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end subroutine print_G0W0
|
|
|
|
|