mirror of
https://github.com/pfloos/quack
synced 2024-10-15 12:31:52 +02:00
58 lines
2.6 KiB
Fortran
58 lines
2.6 KiB
Fortran
subroutine print_evGGW(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
|
|
|
|
! Print one-electron energies and other stuff for evGW
|
|
|
|
implicit none
|
|
include 'parameters.h'
|
|
|
|
integer,intent(in) :: nBas,nO,nSCF
|
|
double precision,intent(in) :: ENuc
|
|
double precision,intent(in) :: ERHF
|
|
double precision,intent(in) :: Conv
|
|
double precision,intent(in) :: eHF(nBas)
|
|
double precision,intent(in) :: SigC(nBas)
|
|
double precision,intent(in) :: Z(nBas)
|
|
double precision,intent(in) :: eGW(nBas)
|
|
double precision,intent(in) :: EcRPA
|
|
double precision,intent(in) :: EcGM
|
|
|
|
integer :: p,HOMO,LUMO
|
|
double precision :: Gap
|
|
|
|
! HOMO and LUMO
|
|
|
|
HOMO = nO
|
|
LUMO = HOMO + 1
|
|
Gap = eGW(LUMO)-eGW(HOMO)
|
|
|
|
! Dump results
|
|
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(1X,A21,I3,A1,I3,A12)')' Self-consistent evGG',nSCF,'W',nSCF,' 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_GW (eV)','|','Z','|','e_GW (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,A10,I3)') 'Iteration ',nSCF
|
|
write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A60,F15.6,A3)') 'evGGW HOMO energy =',eGW(HOMO)*HaToeV,' eV'
|
|
write(*,'(2X,A60,F15.6,A3)') 'evGGW LUMO energy =',eGW(LUMO)*HaToeV,' eV'
|
|
write(*,'(2X,A60,F15.6,A3)') 'evGGW HOMO-LUMO gap =',Gap*HaToeV,' eV'
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGGW total energy =',ENuc + ERHF + EcRPA,' au'
|
|
write(*,'(2X,A60,F15.6,A3)') 'phRPA@evGGW correlation energy =',EcRPA,' au'
|
|
write(*,'(2X,A60,F15.6,A3)') ' GM@evGGW total energy =',ENuc + ERHF + EcGM,' au'
|
|
write(*,'(2X,A60,F15.6,A3)') ' GM@evGGW correlation energy =',EcGM,' au'
|
|
write(*,*)'-------------------------------------------------------------------------------'
|
|
write(*,*)
|
|
|
|
end subroutine
|