mirror of
https://github.com/pfloos/quack
synced 2024-06-18 03:05:31 +02:00
67 lines
2.8 KiB
Fortran
67 lines
2.8 KiB
Fortran
subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
|
|
|
|
! Print one-electron energies and other stuff for G0T0
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
integer,intent(in) :: nBas
|
|
integer,intent(in) :: nO
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
double precision,intent(in) :: EcGM
|
|
double precision,intent(in) :: EcRPA(nspin)
|
|
double precision,intent(in) :: eHF(nBas)
|
|
double precision,intent(in) :: SigT(nBas)
|
|
double precision,intent(in) :: Z(nBas)
|
|
double precision,intent(in) :: eGT(nBas)
|
|
|
|
integer :: p,HOMO,LUMO
|
|
double precision :: Gap
|
|
|
|
! HOMO and LUMO
|
|
|
|
HOMO = nO
|
|
LUMO = HOMO + 1
|
|
if(nBas >= LUMO) then
|
|
|
|
Gap = eGT(LUMO) - eGT(HOMO)
|
|
|
|
else
|
|
|
|
Gap = 0d0
|
|
|
|
end if
|
|
|
|
! 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_T (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,'|',SigT(p)*HaToeV,'|',Z(p),'|',eGT(p)*HaToeV,'|'
|
|
enddo
|
|
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F15.6,A3)') 'G0T0 HOMO energy (eV) =',eGT(HOMO)*HaToeV,' eV'
|
|
write(*,'(2X,A50,F15.6,A3)') 'G0T0 LUMO energy (eV) =',eGT(LUMO)*HaToeV,' eV'
|
|
write(*,'(2X,A50,F15.6,A3)') 'G0T0 HOMO-LUMO gap (eV) =',Gap*HaToeV,' eV'
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy =',EcRPA(1) + EcRPA(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 total energy =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 correlation energy =',EcGM,' au'
|
|
write(*,'(2X,A50,F20.10,A3)') ' GM@G0T0 total energy =',ENuc + ERHF + EcGM,' au'
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end subroutine print_G0T0
|
|
|
|
|