PTEROSOR/QuAcK
10
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2025-01-03 18:16:03 +01:00
Code Releases Activity

fix HOMO LUMO print in GG0W0

Browse Source
This commit is contained in:
Pierre-Francois Loos 2023-12-31 11:35:56 +01:00
parent e691860b7d
commit 1230938316
1 changed files with 8 additions and 7 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

15
src/GW/print_GG0W0.f90
View File

@ -15,14 +15,15 @@ subroutine print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
double precision,intent(in) :: Z(nBas) double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: eGW(nBas)
integer :: p,HOMO,LUMO integer :: p
double precision :: Gap double precision :: eHOMO,eLUMO,Gap
! HOMO and LUMO ! HOMO and LUMO
HOMO = nO
LUMO = HOMO + 1 eHOMO = maxval(eGW(1:nO))
Gap = eGW(LUMO)-eGW(HOMO) eLUMO = minval(eGW(nO+1:nBas))
Gap = eLUMO-eHOMO
! Dump results ! Dump results
@ -39,8 +40,8 @@ subroutine print_GG0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
end do end do
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO energy = ',eGW(HOMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO energy = ',eHOMO*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF LUMO energy = ',eGW(LUMO)*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF LUMO energy = ',eLUMO*HaToeV,' eV'
write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO-LUMO gap = ',Gap*HaToeV,' eV' write(*,'(2X,A60,F15.6,A3)') 'G0W0@GHF HOMO-LUMO gap = ',Gap*HaToeV,' eV'
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF total energy = ',ENuc + ERHF + EcRPA,' au' write(*,'(2X,A60,F15.6,A3)') 'phRPA@G0W0@GHF total energy = ',ENuc + ERHF + EcRPA,' au'