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Pierre-Francois Loos 2023-06-29 18:56:01 +02:00
parent f5d6971e1f
commit 3bab883de1
1 changed files with 53 additions and 0 deletions
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53
src/GT/print_ehG0T0.f90 Normal file
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subroutine print_ehG0T0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGT,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) :: eGT(nBas)
integer :: p,HOMO,LUMO
double precision :: Gap
! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1
Gap = eGT(LUMO)-eGT(HOMO)
! Dump results
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)' One-shot eh G0T0 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),'|',eGT(p)*HaToeV,'|'
enddo
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'ehG0T0 HOMO energy:',eGT(HOMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'ehG0T0 LUMO energy:',eGT(LUMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'ehG0T0 HOMO-LUMO gap :',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'RPA@ehG0T0 total energy :',ENuc + ERHF + EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'RPA@ehG0T0 correlation energy:',EcRPA,' au'
write(*,'(2X,A30,F15.6,A3)') 'GM@ehG0T0 total energy :',ENuc + ERHF + EcGM,' au'
write(*,'(2X,A30,F15.6,A3)') 'GM@ehG0T0 correlation energy:',EcGM,' au'
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end subroutine